Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200505/Gau-16208.inp" -scrdir="/scratch/webmo-13362/200505/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16209. 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 15-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N M062X/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=-55/1,2,3; 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; ------- Styrene ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 H 9 B10 8 A9 5 D8 0 H 8 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.3913 B2 1.39449 B3 1.38875 B4 1.40102 B5 1.39146 B6 1.08729 B7 1.47484 B8 1.33328 B9 1.08458 B10 1.08615 B11 1.08942 B12 1.08604 B13 1.08587 B14 1.0856 B15 1.0858 A1 119.5492 A2 120.3203 A3 120.74693 A4 120.00576 A5 119.83926 A6 119.1263 A7 126.40456 A8 121.01921 A9 122.38723 A10 114.92672 A11 119.69237 A12 119.6895 A13 120.26674 A14 120.17681 D1 0.24923 D2 0.30697 D3 -0.21826 D4 -179.95002 D5 -179.21505 D6 166.34596 D7 179.98351 D8 -0.67105 D9 -12.68954 D10 178.17734 D11 179.83154 D12 -179.79328 D13 179.67481 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.391300 3 6 0 1.213111 0.000000 2.079021 4 6 0 2.414212 0.005215 1.381919 5 6 0 2.429274 0.016999 -0.018970 6 6 0 1.204961 0.004590 -0.695851 7 1 0 1.201798 0.005401 -1.783137 8 6 0 3.680671 0.039095 -0.799135 9 6 0 4.900249 0.306115 -0.331197 10 1 0 5.764492 0.297828 -0.986435 11 1 0 5.082665 0.551432 0.711041 12 1 0 3.563349 -0.172760 -1.861295 13 1 0 3.351677 -0.015540 1.929837 14 1 0 1.221473 -0.011918 3.164793 15 1 0 -0.937591 -0.006955 1.938469 16 1 0 -0.938634 -0.005327 -0.545798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391300 0.000000 3 C 2.407066 1.394488 0.000000 4 C 2.781753 2.414236 1.388748 0.000000 5 C 2.429408 2.809008 2.425058 1.401020 0.000000 6 C 1.391460 2.410011 2.774888 2.404042 1.399023 7 H 2.150331 3.394318 3.862178 3.389325 2.149213 8 C 3.766628 4.283325 3.791328 2.522314 1.474836 9 C 4.920959 5.203186 4.415636 3.034088 2.507347 10 H 5.855863 6.242732 5.495525 4.113284 3.484040 11 H 5.161700 5.157550 4.141123 2.805187 2.803395 12 H 4.023894 4.827699 4.591248 3.445378 2.171704 13 H 3.867590 3.394702 2.143820 1.086041 2.156325 14 H 3.392352 2.153466 1.085869 2.145124 3.405285 15 H 2.153320 1.085596 2.155301 3.397717 3.894602 16 H 1.085798 2.152536 3.394070 3.867529 3.408937 6 7 8 9 10 6 C 0.000000 7 H 1.087291 0.000000 8 C 2.478104 2.667247 0.000000 9 C 3.725459 3.984607 1.333280 0.000000 10 H 4.578183 4.640951 2.108159 1.084584 0.000000 11 H 4.161127 4.645450 2.123373 1.086148 1.846789 12 H 2.636610 2.369551 1.089418 2.087540 2.414925 13 H 3.391612 4.290524 2.749275 2.759314 3.797963 14 H 3.860714 4.947999 4.665081 5.084926 6.161790 15 H 3.395630 4.292725 5.368887 6.271345 7.318871 16 H 2.148863 2.472361 4.626460 5.851119 6.724430 11 12 13 14 15 11 H 0.000000 12 H 3.074035 0.000000 13 H 2.191630 3.800291 0.000000 14 H 4.609454 5.547235 2.462295 0.000000 15 H 6.169430 5.892721 4.289285 2.483033 0.000000 16 H 6.176218 4.693231 4.953346 4.293552 2.484268 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.774339 -1.041658 0.052754 2 6 0 2.252973 0.264679 0.042316 3 6 0 1.351770 1.326798 -0.023520 4 6 0 -0.014806 1.084666 -0.073158 5 6 0 -0.511389 -0.225219 -0.051632 6 6 0 0.404601 -1.281306 0.002290 7 1 0 0.033484 -2.303260 0.011415 8 6 0 -1.954463 -0.527669 -0.086303 9 6 0 -2.949193 0.336782 0.115865 10 1 0 -3.984825 0.018005 0.069277 11 1 0 -2.772623 1.383935 0.343925 12 1 0 -2.200425 -1.570372 -0.284050 13 1 0 -0.704651 1.920402 -0.144886 14 1 0 1.717982 2.348846 -0.043987 15 1 0 3.320897 0.456441 0.078161 16 1 0 2.467167 -1.876437 0.098476 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1801234 1.5507034 1.1971217 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+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 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 **** 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 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4452045860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.52D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. 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(RM062X) = -309.499685100 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.55698 -10.55251 -10.54984 -10.54953 -10.54894 Alpha occ. eigenvalues -- -10.54862 -10.54843 -10.54229 -0.96068 -0.88544 Alpha occ. eigenvalues -- -0.83921 -0.81549 -0.70394 -0.68344 -0.63472 Alpha occ. eigenvalues -- -0.58595 -0.54108 -0.52012 -0.50277 -0.48278 Alpha occ. eigenvalues -- -0.47246 -0.44040 -0.43016 -0.39740 -0.39257 Alpha occ. eigenvalues -- -0.35620 -0.30202 -0.27280 Alpha virt. eigenvalues -- 0.00567 0.03811 0.10451 0.13884 0.15934 Alpha virt. eigenvalues -- 0.17106 0.20694 0.21200 0.22855 0.23252 Alpha virt. eigenvalues -- 0.25633 0.27168 0.31599 0.34224 0.34885 Alpha virt. eigenvalues -- 0.38094 0.40246 0.46084 0.48985 0.56750 Alpha virt. eigenvalues -- 0.57694 0.59947 0.60260 0.61932 0.62403 Alpha virt. eigenvalues -- 0.63977 0.64981 0.65442 0.66553 0.67210 Alpha virt. eigenvalues -- 0.67369 0.68201 0.71202 0.73862 0.75173 Alpha virt. eigenvalues -- 0.77606 0.82903 0.88901 0.90126 0.90952 Alpha virt. eigenvalues -- 0.91853 0.94588 0.94921 0.97133 0.99843 Alpha virt. eigenvalues -- 1.00154 1.02329 1.03386 1.06760 1.08132 Alpha virt. eigenvalues -- 1.11070 1.16933 1.20477 1.21756 1.26684 Alpha virt. eigenvalues -- 1.30469 1.31325 1.36993 1.47791 1.48591 Alpha virt. eigenvalues -- 1.48950 1.52884 1.54825 1.55588 1.56489 Alpha virt. eigenvalues -- 1.57426 1.73014 1.78886 1.83804 1.86279 Alpha virt. eigenvalues -- 1.93166 1.96606 1.99433 2.03315 2.04543 Alpha virt. eigenvalues -- 2.05524 2.10163 2.16530 2.18096 2.19296 Alpha virt. eigenvalues -- 2.21327 2.24086 2.27792 2.31184 2.34514 Alpha virt. eigenvalues -- 2.36640 2.41913 2.52028 2.58728 2.62131 Alpha virt. eigenvalues -- 2.65226 2.67224 2.69811 2.77329 2.78374 Alpha virt. eigenvalues -- 2.80042 2.89377 2.97519 3.16700 3.43752 Alpha virt. eigenvalues -- 4.10943 4.13109 4.14975 4.18070 4.27912 Alpha virt. eigenvalues -- 4.36174 4.46116 4.74276 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.55698 -10.55251 -10.54984 -10.54953 -10.54894 1 1 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0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 3PZ 0.17809 117 4XX 0.00000 0.00142 118 4YY 0.00000 -0.00030 0.00150 119 4ZZ 0.00000 -0.00005 -0.00001 0.00071 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00075 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00008 0.00588 -0.00093 -0.00056 0.00133 124 2S 0.00010 0.00457 -0.00237 -0.00058 0.00023 125 11 H 1S 0.00245 -0.00100 0.00637 -0.00049 0.00041 126 2S 0.00220 -0.00301 0.00519 -0.00018 0.00006 127 12 H 1S -0.00015 -0.00003 0.00016 0.00000 0.00002 128 2S -0.00047 -0.00063 0.00120 0.00014 -0.00003 129 13 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 130 2S 0.00033 -0.00004 0.00002 -0.00001 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 4XZ 0.00034 122 4YZ 0.00000 0.00035 123 10 H 1S 0.00003 0.00000 0.21059 124 2S 0.00001 0.00000 0.09762 0.11354 125 11 H 1S 0.00002 0.00056 -0.00049 -0.00697 0.21070 126 2S 0.00000 0.00009 -0.00728 -0.02029 0.10001 127 12 H 1S 0.00000 0.00001 -0.00002 -0.00110 0.00000 128 2S 0.00000 0.00004 -0.00098 -0.00416 0.00039 129 13 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00002 130 2S 0.00000 0.00000 -0.00001 -0.00008 0.00037 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 126 127 128 129 130 126 2S 0.12308 127 12 H 1S 0.00041 0.21284 128 2S 0.00419 0.10540 0.13941 129 13 H 1S 0.00027 0.00000 0.00000 0.21260 130 2S 0.00249 0.00000 -0.00001 0.10328 0.13713 131 14 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00072 132 2S 0.00001 0.00000 0.00000 -0.00076 -0.00306 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 -0.00015 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 -0.00001 0.00000 0.00002 131 132 133 134 135 131 14 H 1S 0.21289 132 2S 0.10193 0.12858 133 15 H 1S -0.00001 -0.00071 0.21281 134 2S -0.00069 -0.00308 0.10208 0.12931 135 16 H 1S 0.00000 0.00000 -0.00001 -0.00070 0.21283 136 2S 0.00000 -0.00015 -0.00071 -0.00309 0.10181 136 136 2S 0.12825 Gross orbital populations: 1 1 1 C 1S 1.99354 2 2S 0.69503 3 2PX 0.74992 4 2PY 0.74919 5 2PZ 0.55422 6 3S 0.51047 7 3PX 0.22515 8 3PY 0.23026 9 3PZ 0.43560 10 4XX 0.00739 11 4YY 0.00996 12 4ZZ -0.02069 13 4XY 0.01352 14 4XZ 0.00453 15 4YZ 0.00381 16 2 C 1S 1.99353 17 2S 0.69513 18 2PX 0.74354 19 2PY 0.75398 20 2PZ 0.55466 21 3S 0.50885 22 3PX 0.27190 23 3PY 0.18597 24 3PZ 0.43712 25 4XX 0.01696 26 4YY 0.00375 27 4ZZ -0.02064 28 4XY 0.01021 29 4XZ 0.00220 30 4YZ 0.00596 31 3 C 1S 1.99354 32 2S 0.69517 33 2PX 0.75389 34 2PY 0.74486 35 2PZ 0.55370 36 3S 0.51222 37 3PX 0.19242 38 3PY 0.26364 39 3PZ 0.43606 40 4XX 0.00449 41 4YY 0.01513 42 4ZZ -0.02066 43 4XY 0.01127 44 4XZ 0.00589 45 4YZ 0.00250 46 4 C 1S 1.99355 47 2S 0.69444 48 2PX 0.75151 49 2PY 0.74404 50 2PZ 0.55867 51 3S 0.50542 52 3PX 0.23112 53 3PY 0.26236 54 3PZ 0.43619 55 4XX 0.00733 56 4YY 0.01005 57 4ZZ -0.02082 58 4XY 0.01363 59 4XZ 0.00452 60 4YZ 0.00359 61 5 C 1S 1.99355 62 2S 0.69900 63 2PX 0.73645 64 2PY 0.75965 65 2PZ 0.56030 66 3S 0.44298 67 3PX 0.17899 68 3PY 0.09627 69 3PZ 0.40759 70 4XX 0.00711 71 4YY 0.00483 72 4ZZ -0.01977 73 4XY 0.01225 74 4XZ 0.00562 75 4YZ 0.00602 76 6 C 1S 1.99355 77 2S 0.69524 78 2PX 0.75649 79 2PY 0.73843 80 2PZ 0.55631 81 3S 0.51326 82 3PX 0.21639 83 3PY 0.27780 84 3PZ 0.44504 85 4XX 0.00502 86 4YY 0.01468 87 4ZZ -0.02095 88 4XY 0.01153 89 4XZ 0.00571 90 4YZ 0.00234 91 7 H 1S 0.52670 92 2S 0.31284 93 8 C 1S 1.99346 94 2S 0.69746 95 2PX 0.73787 96 2PY 0.73876 97 2PZ 0.55926 98 3S 0.48585 99 3PX 0.21212 100 3PY 0.25954 101 3PZ 0.42346 102 4XX 0.00706 103 4YY 0.01387 104 4ZZ -0.01952 105 4XY 0.00838 106 4XZ 0.00646 107 4YZ 0.00279 108 9 C 1S 1.99333 109 2S 0.68570 110 2PX 0.74712 111 2PY 0.73151 112 2PZ 0.56090 113 3S 0.59926 114 3PX 0.30368 115 3PY 0.28900 116 3PZ 0.45237 117 4XX 0.01509 118 4YY 0.01348 119 4ZZ -0.02096 120 4XY 0.00697 121 4XZ 0.00290 122 4YZ 0.00281 123 10 H 1S 0.52451 124 2S 0.30881 125 11 H 1S 0.52462 126 2S 0.31393 127 12 H 1S 0.52717 128 2S 0.31584 129 13 H 1S 0.52703 130 2S 0.31361 131 14 H 1S 0.52767 132 2S 0.30854 133 15 H 1S 0.52753 134 2S 0.30896 135 16 H 1S 0.52754 136 2S 0.30832 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.876293 0.560300 -0.031765 -0.043434 -0.020038 0.522202 2 C 0.560300 4.867204 0.554445 -0.042956 -0.034241 -0.040868 3 C -0.031765 0.554445 4.873260 0.538494 -0.020980 -0.047102 4 C -0.043434 -0.042956 0.538494 4.969522 0.557292 -0.055993 5 C -0.020038 -0.034241 -0.020980 0.557292 4.616741 0.537622 6 C 0.522202 -0.040868 -0.047102 -0.055993 0.537622 5.007415 7 H -0.040449 0.004235 0.000310 0.005307 -0.044626 0.365604 8 C 0.006262 0.000402 0.006543 -0.058402 0.411374 -0.052593 9 C -0.000308 0.000025 0.000137 -0.013553 -0.029218 0.006397 10 H 0.000002 0.000000 -0.000001 0.000176 0.003064 -0.000140 11 H 0.000010 -0.000008 0.000129 0.004325 -0.012277 0.000029 12 H 0.000336 -0.000010 -0.000133 0.005255 -0.043631 -0.007011 13 H 0.000200 0.004340 -0.041721 0.360427 -0.036878 0.005862 14 H 0.004019 -0.039361 0.367544 -0.035760 0.002998 0.000780 15 H -0.039072 0.368714 -0.039069 0.004174 0.000649 0.004128 16 H 0.367343 -0.039094 0.004039 0.000731 0.002994 -0.035490 7 8 9 10 11 12 1 C -0.040449 0.006262 -0.000308 0.000002 0.000010 0.000336 2 C 0.004235 0.000402 0.000025 0.000000 -0.000008 -0.000010 3 C 0.000310 0.006543 0.000137 -0.000001 0.000129 -0.000133 4 C 0.005307 -0.058402 -0.013553 0.000176 0.004325 0.005255 5 C -0.044626 0.411374 -0.029218 0.003064 -0.012277 -0.043631 6 C 0.365604 -0.052593 0.006397 -0.000140 0.000029 -0.007011 7 H 0.555255 -0.007513 0.000326 -0.000016 0.000007 0.005953 8 C -0.007513 4.890520 0.624918 -0.020904 -0.033723 0.371793 9 C 0.000326 0.624918 5.093874 0.373148 0.373185 -0.051300 10 H -0.000016 -0.020904 0.373148 0.519362 -0.035032 -0.006267 11 H 0.000007 -0.033723 0.373185 -0.035032 0.533803 0.004983 12 H 0.005953 0.371793 -0.051300 -0.006267 0.004983 0.563056 13 H -0.000149 -0.011568 0.005502 -0.000077 0.003114 -0.000011 14 H 0.000016 -0.000167 0.000005 0.000000 0.000007 0.000002 15 H -0.000154 0.000006 0.000000 0.000000 0.000000 0.000000 16 H -0.004560 -0.000152 0.000002 0.000000 0.000000 -0.000006 13 14 15 16 1 C 0.000200 0.004019 -0.039072 0.367343 2 C 0.004340 -0.039361 0.368714 -0.039094 3 C -0.041721 0.367544 -0.039069 0.004039 4 C 0.360427 -0.035760 0.004174 0.000731 5 C -0.036878 0.002998 0.000649 0.002994 6 C 0.005862 0.000780 0.004128 -0.035490 7 H -0.000149 0.000016 -0.000154 -0.004560 8 C -0.011568 -0.000167 0.000006 -0.000152 9 C 0.005502 0.000005 0.000000 0.000002 10 H -0.000077 0.000000 0.000000 0.000000 11 H 0.003114 0.000007 0.000000 0.000000 12 H -0.000011 0.000002 0.000000 -0.000006 13 H 0.556292 -0.004556 -0.000154 0.000016 14 H -0.004556 0.545331 -0.004495 -0.000158 15 H -0.000154 -0.004495 0.546271 -0.004508 16 H 0.000016 -0.000158 -0.004508 0.544697 Mulliken charges: 1 1 C -0.161903 2 C -0.163127 3 C -0.164133 4 C -0.195606 5 C 0.109155 6 C -0.210842 7 H 0.160454 8 C -0.126794 9 C -0.383140 10 H 0.166684 11 H 0.161450 12 H 0.156991 13 H 0.159360 14 H 0.163796 15 H 0.163510 16 H 0.164146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002243 2 C 0.000383 3 C -0.000336 4 C -0.036246 5 C 0.109155 6 C -0.050388 8 C 0.030196 9 C -0.055007 Electronic spatial extent (au): = 983.0100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1338 Y= -0.0076 Z= -0.0049 Tot= 0.1341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8103 YY= -41.7482 ZZ= -51.9170 XY= 0.0312 XZ= 0.2020 YZ= 0.3346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3482 YY= 3.4103 ZZ= -6.7585 XY= 0.0312 XZ= 0.2020 YZ= 0.3346 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0732 YYY= 0.1306 ZZZ= -0.0762 XYY= 0.8802 XXY= -0.0230 XXZ= 0.9082 XZZ= 0.2053 YZZ= -0.0017 YYZ= -0.1655 XYZ= -1.6161 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -874.6749 YYYY= -303.9950 ZZZZ= -56.7204 XXXY= 2.4436 XXXZ= 1.0695 YYYX= 0.7705 YYYZ= 0.1452 ZZZX= 0.2174 ZZZY= 0.4183 XXYY= -199.3417 XXZZ= -189.5389 YYZZ= -70.3079 XXYZ= 3.1756 YYXZ= 0.4520 ZZXY= -0.1421 N-N= 3.204452045860D+02 E-N=-1.357050921635D+03 KE= 3.067640302254D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.556975 15.928557 2 O -10.552515 15.928834 3 O -10.549843 15.919292 4 O -10.549528 15.922859 5 O -10.548942 15.930023 6 O -10.548620 15.934198 7 O -10.548434 15.942088 8 O -10.542292 15.928874 9 O -0.960681 1.461011 10 O -0.885440 1.518663 11 O -0.839209 1.567775 12 O -0.815495 1.601661 13 O -0.703944 1.420646 14 O -0.683439 1.432343 15 O -0.634725 1.304050 16 O -0.585955 1.016749 17 O -0.541084 1.200631 18 O -0.520121 1.339530 19 O -0.502768 1.230941 20 O -0.482776 1.221324 21 O -0.472456 1.377474 22 O -0.440400 0.932986 23 O -0.430162 1.225451 24 O -0.397402 1.446818 25 O -0.392568 1.372946 26 O -0.356205 1.024252 27 O -0.302022 1.101649 28 O -0.272798 1.150388 29 V 0.005666 1.252124 30 V 0.038107 1.300548 31 V 0.104514 1.375871 32 V 0.138837 0.915022 33 V 0.159336 0.901476 34 V 0.171065 0.965243 35 V 0.206941 0.990349 36 V 0.212004 1.048091 37 V 0.228549 1.472107 38 V 0.232523 1.240679 39 V 0.256333 1.275747 40 V 0.271676 1.249955 41 V 0.315992 1.491175 42 V 0.342237 1.469961 43 V 0.348853 1.385985 44 V 0.380939 1.623497 45 V 0.402460 1.458833 46 V 0.460836 1.621262 47 V 0.489846 1.603699 48 V 0.567499 1.982409 49 V 0.576944 1.867494 50 V 0.599471 2.113350 51 V 0.602596 2.034642 52 V 0.619322 1.945030 53 V 0.624029 2.029357 54 V 0.639771 2.190065 55 V 0.649805 2.250761 56 V 0.654416 2.218986 57 V 0.665530 2.029908 58 V 0.672102 2.104450 59 V 0.673692 2.165608 60 V 0.682009 1.953542 61 V 0.712022 2.219557 62 V 0.738620 2.230225 63 V 0.751731 2.424932 64 V 0.776057 2.264875 65 V 0.829030 2.305612 66 V 0.889015 2.654376 67 V 0.901256 2.737610 68 V 0.909517 2.810270 69 V 0.918534 2.656389 70 V 0.945881 2.532717 71 V 0.949212 2.927537 72 V 0.971330 2.590709 73 V 0.998430 2.722741 74 V 1.001537 2.728576 75 V 1.023289 2.567443 76 V 1.033862 2.523056 77 V 1.067596 2.646390 78 V 1.081320 2.157921 79 V 1.110697 2.270021 80 V 1.169331 2.307386 81 V 1.204770 2.396614 82 V 1.217558 2.388921 83 V 1.266836 2.481568 84 V 1.304694 2.393976 85 V 1.313251 2.473581 86 V 1.369926 2.486821 87 V 1.477910 2.573520 88 V 1.485905 2.594625 89 V 1.489498 2.582067 90 V 1.528843 2.634374 91 V 1.548251 2.676250 92 V 1.555876 2.671331 93 V 1.564888 2.694864 94 V 1.574257 2.708694 95 V 1.730143 2.810740 96 V 1.788863 2.953830 97 V 1.838040 3.195789 98 V 1.862795 3.231024 99 V 1.931661 3.094615 100 V 1.966059 3.376892 101 V 1.994329 3.118265 102 V 2.033151 3.426929 103 V 2.045429 3.487090 104 V 2.055242 3.486081 105 V 2.101629 3.627672 106 V 2.165298 3.506654 107 V 2.180957 3.372220 108 V 2.192958 3.546186 109 V 2.213271 3.564769 110 V 2.240857 3.437370 111 V 2.277919 3.694306 112 V 2.311844 3.532901 113 V 2.345142 3.567000 114 V 2.366400 3.585387 115 V 2.419131 3.738743 116 V 2.520276 3.837484 117 V 2.587279 4.088836 118 V 2.621310 4.097230 119 V 2.652260 4.275072 120 V 2.672241 4.285090 121 V 2.698109 4.137574 122 V 2.773291 4.553770 123 V 2.783737 4.432907 124 V 2.800422 4.489764 125 V 2.893766 4.736280 126 V 2.975186 4.696376 127 V 3.166998 5.079452 128 V 3.437517 5.238231 129 V 4.109425 10.180079 130 V 4.131092 10.194879 131 V 4.149749 10.194340 132 V 4.180696 10.148069 133 V 4.279116 10.094122 134 V 4.361738 10.157493 135 V 4.461159 10.150562 136 V 4.742765 10.449705 Total kinetic energy from orbitals= 3.067640302254D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/200505/Gau-16209.EIn" output file "/scratch/webmo-13362/200505/Gau-16209.EOu" message file "/scratch/webmo-13362/200505/Gau-16209.EMs" fchk file "/scratch/webmo-13362/200505/Gau-16209.EFC" mat. el file "/scratch/webmo-13362/200505/Gau-16209.EUF" Writing Wrt12E file "/scratch/webmo-13362/200505/Gau-16209.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 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: Styrene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.54912 2 C 1 s Val( 2s) 0.96331 -0.09987 3 C 1 s Ryd( 3s) 0.00056 1.37537 4 C 1 s Ryd( 4s) 0.00004 3.96741 5 C 1 px Val( 2p) 1.11840 -0.01966 6 C 1 px Ryd( 3p) 0.00461 0.91225 7 C 1 py Val( 2p) 1.14671 -0.03097 8 C 1 py Ryd( 3p) 0.00489 1.00200 9 C 1 pz Val( 2p) 0.99687 -0.10363 10 C 1 pz Ryd( 3p) 0.00063 0.67866 11 C 1 dxy Ryd( 3d) 0.00092 2.39942 12 C 1 dxz Ryd( 3d) 0.00047 1.93579 13 C 1 dyz Ryd( 3d) 0.00044 1.90850 14 C 1 dx2y2 Ryd( 3d) 0.00069 2.42228 15 C 1 dz2 Ryd( 3d) 0.00068 2.28469 16 C 2 s Cor( 1s) 2.00000 -10.54901 17 C 2 s Val( 2s) 0.96606 -0.10227 18 C 2 s Ryd( 3s) 0.00050 1.36924 19 C 2 s Ryd( 4s) 0.00003 3.97090 20 C 2 px Val( 2p) 1.19774 -0.04913 21 C 2 px Ryd( 3p) 0.00500 1.15281 22 C 2 py Val( 2p) 1.06539 -0.00170 23 C 2 py Ryd( 3p) 0.00412 0.75337 24 C 2 pz Val( 2p) 0.99899 -0.10391 25 C 2 pz Ryd( 3p) 0.00080 0.67918 26 C 2 dxy Ryd( 3d) 0.00072 2.41810 27 C 2 dxz Ryd( 3d) 0.00037 1.85572 28 C 2 dyz Ryd( 3d) 0.00052 1.98658 29 C 2 dx2y2 Ryd( 3d) 0.00090 2.39845 30 C 2 dz2 Ryd( 3d) 0.00069 2.27627 31 C 3 s Cor( 1s) 2.00000 -10.54941 32 C 3 s Val( 2s) 0.96356 -0.10026 33 C 3 s Ryd( 3s) 0.00059 1.35214 34 C 3 s Ryd( 4s) 0.00004 3.99001 35 C 3 px Val( 2p) 1.07746 -0.00447 36 C 3 px Ryd( 3p) 0.00434 0.79036 37 C 3 py Val( 2p) 1.18709 -0.04617 38 C 3 py Ryd( 3p) 0.00518 1.12551 39 C 3 pz Val( 2p) 0.99599 -0.10358 40 C 3 pz Ryd( 3p) 0.00061 0.67872 41 C 3 dxy Ryd( 3d) 0.00078 2.41075 42 C 3 dxz Ryd( 3d) 0.00055 1.98101 43 C 3 dyz Ryd( 3d) 0.00037 1.86525 44 C 3 dx2y2 Ryd( 3d) 0.00083 2.41145 45 C 3 dz2 Ryd( 3d) 0.00068 2.28062 46 C 4 s Cor( 1s) 2.00000 -10.54875 47 C 4 s Val( 2s) 0.95150 -0.08839 48 C 4 s Ryd( 3s) 0.00053 1.35412 49 C 4 s Ryd( 4s) 0.00005 4.01573 50 C 4 px Val( 2p) 1.12166 -0.02311 51 C 4 px Ryd( 3p) 0.00385 0.97949 52 C 4 py Val( 2p) 1.13839 -0.02542 53 C 4 py Ryd( 3p) 0.00438 1.00820 54 C 4 pz Val( 2p) 0.99474 -0.10353 55 C 4 pz Ryd( 3p) 0.00051 0.68818 56 C 4 dxy Ryd( 3d) 0.00092 2.41202 57 C 4 dxz Ryd( 3d) 0.00047 1.93572 58 C 4 dyz Ryd( 3d) 0.00039 1.91682 59 C 4 dx2y2 Ryd( 3d) 0.00067 2.44566 60 C 4 dz2 Ryd( 3d) 0.00067 2.29928 61 C 5 s Cor( 1s) 2.00000 -10.55690 62 C 5 s Val( 2s) 0.88484 -0.05824 63 C 5 s Ryd( 3s) 0.00024 1.08101 64 C 5 s Ryd( 4s) 0.00006 4.29136 65 C 5 px Val( 2p) 1.07890 -0.01465 66 C 5 px Ryd( 3p) 0.00479 1.23062 67 C 5 py Val( 2p) 1.09827 -0.01337 68 C 5 py Ryd( 3p) 0.00506 1.15044 69 C 5 pz Val( 2p) 1.00365 -0.09806 70 C 5 pz Ryd( 3p) 0.00070 0.75173 71 C 5 dxy Ryd( 3d) 0.00065 2.53562 72 C 5 dxz Ryd( 3d) 0.00056 1.96204 73 C 5 dyz Ryd( 3d) 0.00053 1.98702 74 C 5 dx2y2 Ryd( 3d) 0.00061 2.48495 75 C 5 dz2 Ryd( 3d) 0.00048 2.33936 76 C 6 s Cor( 1s) 2.00000 -10.54896 77 C 6 s Val( 2s) 0.95367 -0.09123 78 C 6 s Ryd( 3s) 0.00053 1.35841 79 C 6 s Ryd( 4s) 0.00005 4.00710 80 C 6 px Val( 2p) 1.07818 -0.00593 81 C 6 px Ryd( 3p) 0.00353 0.84907 82 C 6 py Val( 2p) 1.17934 -0.04513 83 C 6 py Ryd( 3p) 0.00487 1.12242 84 C 6 pz Val( 2p) 0.99793 -0.10470 85 C 6 pz Ryd( 3p) 0.00062 0.68106 86 C 6 dxy Ryd( 3d) 0.00079 2.40675 87 C 6 dxz Ryd( 3d) 0.00051 1.97575 88 C 6 dyz Ryd( 3d) 0.00034 1.87102 89 C 6 dx2y2 Ryd( 3d) 0.00081 2.44714 90 C 6 dz2 Ryd( 3d) 0.00069 2.29368 91 H 7 s Val( 1s) 0.75862 0.12880 92 H 7 s Ryd( 2s) 0.00093 0.63937 93 C 8 s Cor( 1s) 2.00000 -10.55247 94 C 8 s Val( 2s) 0.96771 -0.10741 95 C 8 s Ryd( 3s) 0.00132 1.14188 96 C 8 s Ryd( 4s) 0.00004 4.14214 97 C 8 px Val( 2p) 1.05542 0.00168 98 C 8 px Ryd( 3p) 0.00398 0.78818 99 C 8 py Val( 2p) 1.19372 -0.05711 100 C 8 py Ryd( 3p) 0.00526 1.10593 101 C 8 pz Val( 2p) 1.00413 -0.10268 102 C 8 pz Ryd( 3p) 0.00076 0.68880 103 C 8 dxy Ryd( 3d) 0.00069 2.42547 104 C 8 dxz Ryd( 3d) 0.00061 2.00615 105 C 8 dyz Ryd( 3d) 0.00045 1.91203 106 C 8 dx2y2 Ryd( 3d) 0.00095 2.39484 107 C 8 dz2 Ryd( 3d) 0.00066 2.21961 108 C 9 s Cor( 1s) 2.00000 -10.54229 109 C 9 s Val( 2s) 1.05459 -0.15175 110 C 9 s Ryd( 3s) 0.00078 1.24887 111 C 9 s Ryd( 4s) 0.00001 3.91523 112 C 9 px Val( 2p) 1.17154 -0.03468 113 C 9 px Ryd( 3p) 0.00290 0.80105 114 C 9 py Val( 2p) 1.16796 -0.04016 115 C 9 py Ryd( 3p) 0.00301 0.81169 116 C 9 pz Val( 2p) 1.01274 -0.10909 117 C 9 pz Ryd( 3p) 0.00132 0.64844 118 C 9 dxy Ryd( 3d) 0.00090 2.30974 119 C 9 dxz Ryd( 3d) 0.00044 1.88680 120 C 9 dyz Ryd( 3d) 0.00044 1.90210 121 C 9 dx2y2 Ryd( 3d) 0.00113 2.29980 122 C 9 dz2 Ryd( 3d) 0.00084 2.12292 123 H 10 s Val( 1s) 0.77081 0.12699 124 H 10 s Ryd( 2s) 0.00048 0.66321 125 H 11 s Val( 1s) 0.78442 0.11677 126 H 11 s Ryd( 2s) 0.00062 0.71785 127 H 12 s Val( 1s) 0.76409 0.12478 128 H 12 s Ryd( 2s) 0.00107 0.66406 129 H 13 s Val( 1s) 0.75908 0.13098 130 H 13 s Ryd( 2s) 0.00090 0.67529 131 H 14 s Val( 1s) 0.75441 0.13576 132 H 14 s Ryd( 2s) 0.00071 0.62379 133 H 15 s Val( 1s) 0.75494 0.13593 134 H 15 s Ryd( 2s) 0.00067 0.62343 135 H 16 s Val( 1s) 0.75419 0.13574 136 H 16 s Ryd( 2s) 0.00070 0.62357 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.23922 2.00000 4.22529 0.01394 6.23922 C 2 -0.24183 2.00000 4.22818 0.01365 6.24183 C 3 -0.23807 2.00000 4.22410 0.01397 6.23807 C 4 -0.21875 2.00000 4.20630 0.01245 6.21875 C 5 -0.07933 2.00000 4.06566 0.01367 6.07933 C 6 -0.22184 2.00000 4.20911 0.01273 6.22184 H 7 0.24046 0.00000 0.75862 0.00093 0.75954 C 8 -0.23569 2.00000 4.22098 0.01472 6.23569 C 9 -0.41862 2.00000 4.40683 0.01179 6.41862 H 10 0.22871 0.00000 0.77081 0.00048 0.77129 H 11 0.21495 0.00000 0.78442 0.00062 0.78505 H 12 0.23484 0.00000 0.76409 0.00107 0.76516 H 13 0.24002 0.00000 0.75908 0.00090 0.75998 H 14 0.24488 0.00000 0.75441 0.00071 0.75512 H 15 0.24439 0.00000 0.75494 0.00067 0.75561 H 16 0.24511 0.00000 0.75419 0.00070 0.75489 ==================================================================== * Total * 0.00000 15.99998 39.88701 0.11301 56.00000 Natural Population --------------------------------------------------------- Core 15.99998 ( 99.9998% of 16) Valence 39.88701 ( 99.7175% of 40) Natural Minimal Basis 55.88699 ( 99.7982% of 56) Natural Rydberg Basis 0.11301 ( 0.2018% of 56) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.96)2p( 3.26)3p( 0.01) C 2 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 3 [core]2s( 0.96)2p( 3.26)3p( 0.01) C 4 [core]2s( 0.95)2p( 3.25)3p( 0.01) C 5 [core]2s( 0.88)2p( 3.18)3p( 0.01) C 6 [core]2s( 0.95)2p( 3.26)3p( 0.01) H 7 1s( 0.76) C 8 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 9 [core]2s( 1.05)2p( 3.35)3p( 0.01) H 10 1s( 0.77) H 11 1s( 0.78) H 12 1s( 0.76) H 13 1s( 0.76) H 14 1s( 0.75) H 15 1s( 0.75) H 16 1s( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 52.65953 3.34047 8 17 0 3 3 3 2 2 1.67 53.33987 2.66013 8 18 0 2 2 3 3 2 1.66 54.00621 1.99379 8 19 0 1 1 3 4 2 1.65 54.00621 1.99379 8 19 0 1 1 3 5 2 1.63 54.64231 1.35769 8 20 0 0 0 3 6 2 1.62 54.64231 1.35769 8 20 0 0 0 3 7 2 1.63 54.64231 1.35769 8 20 0 0 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 15.99998 (100.000% of 16) Valence Lewis 38.64234 ( 96.606% of 40) ================== ============================= Total Lewis 54.64231 ( 97.576% of 56) ----------------------------------------------------- Valence non-Lewis 1.28342 ( 2.292% of 56) Rydberg non-Lewis 0.07426 ( 0.133% of 56) ================== ============================= Total non-Lewis 1.35769 ( 2.424% of 56) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) 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 8. (2.00000) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.98109) BD ( 1) C 1- C 2 ( 50.07%) 0.7076* C 1 s( 35.39%)p 1.82( 64.55%)d 0.00( 0.06%) 0.0000 0.5948 -0.0085 0.0006 0.2987 0.0366 0.7449 0.0047 -0.0024 0.0014 0.0103 0.0003 -0.0005 -0.0149 -0.0156 ( 49.93%) 0.7066* C 2 s( 35.36%)p 1.83( 64.58%)d 0.00( 0.06%) 0.0000 0.5946 -0.0087 0.0005 -0.2526 0.0247 -0.7619 -0.0274 0.0102 0.0016 0.0131 0.0003 -0.0004 -0.0127 -0.0158 10. (1.66567) BD ( 2) C 1- C 2 ( 49.91%) 0.7065* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0011 0.0000 0.0000 0.0407 -0.0003 -0.0204 0.0004 -0.9987 0.0125 0.0009 0.0046 -0.0209 0.0003 0.0011 ( 50.09%) 0.7077* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0010 -0.0001 0.0000 0.0380 -0.0004 -0.0252 0.0003 -0.9986 0.0131 -0.0001 0.0169 0.0131 -0.0009 0.0008 11. (1.98065) BD ( 1) C 1- C 6 ( 49.80%) 0.7057* C 1 s( 35.38%)p 1.83( 64.56%)d 0.00( 0.06%) 0.0000 0.5947 -0.0092 0.0003 -0.7862 -0.0109 -0.1591 -0.0351 -0.0281 0.0003 0.0044 0.0018 0.0000 0.0177 -0.0159 ( 50.20%) 0.7085* C 6 s( 35.74%)p 1.80( 64.21%)d 0.00( 0.06%) 0.0000 0.5977 -0.0115 -0.0005 0.7911 0.0209 0.1185 -0.0296 0.0283 0.0015 0.0079 0.0016 0.0001 0.0160 -0.0154 12. (1.98334) BD ( 1) C 1- H 16 ( 62.35%) 0.7896* C 1 s( 29.17%)p 2.43( 70.76%)d 0.00( 0.06%) 0.0000 0.5399 0.0143 -0.0008 0.5373 -0.0103 -0.6460 0.0132 0.0357 -0.0007 -0.0203 0.0013 -0.0014 -0.0039 -0.0144 ( 37.65%) 0.6136* H 16 s(100.00%) 1.0000 0.0016 13. (1.98111) BD ( 1) C 2- C 3 ( 49.94%) 0.7067* C 2 s( 35.23%)p 1.84( 64.71%)d 0.00( 0.06%) 0.0000 0.5935 -0.0085 0.0005 -0.5003 0.0138 0.6279 0.0341 -0.0342 -0.0004 -0.0181 0.0016 -0.0015 -0.0012 -0.0157 ( 50.06%) 0.7075* C 3 s( 35.30%)p 1.83( 64.64%)d 0.00( 0.06%) 0.0000 0.5941 -0.0084 0.0007 0.5362 0.0358 -0.5965 0.0083 0.0424 0.0011 -0.0174 0.0014 -0.0016 -0.0046 -0.0154 14. (1.98368) BD ( 1) C 2- H 15 ( 62.32%) 0.7894* C 2 s( 29.35%)p 2.41( 70.59%)d 0.00( 0.06%) 0.0000 0.5415 0.0138 -0.0008 0.8263 -0.0156 0.1486 -0.0029 0.0283 -0.0004 0.0072 0.0014 0.0001 0.0194 -0.0145 ( 37.68%) 0.6139* H 15 s(100.00%) 1.0000 0.0015 15. (1.98049) BD ( 1) C 3- C 4 ( 49.79%) 0.7056* C 3 s( 35.52%)p 1.81( 64.42%)d 0.00( 0.06%) 0.0000 0.5959 -0.0093 0.0005 -0.7921 -0.0223 -0.1212 0.0292 -0.0284 -0.0020 0.0081 0.0016 0.0000 0.0163 -0.0158 ( 50.21%) 0.7086* C 4 s( 35.87%)p 1.79( 64.08%)d 0.00( 0.06%) 0.0000 0.5988 -0.0112 -0.0004 0.7836 0.0097 0.1568 0.0344 0.0289 -0.0001 0.0041 0.0018 -0.0001 0.0174 -0.0155 16. (1.67849) BD ( 2) C 3- C 4 ( 50.08%) 0.7077* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0006 -0.0005 -0.0001 0.0407 -0.0007 -0.0349 0.0005 -0.9983 0.0124 0.0000 0.0163 0.0140 -0.0012 0.0005 ( 49.92%) 0.7065* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0015 -0.0006 -0.0001 0.0438 -0.0022 -0.0403 0.0001 -0.9980 0.0062 -0.0010 -0.0199 0.0074 0.0005 -0.0021 17. (1.98338) BD ( 1) C 3- H 14 ( 62.34%) 0.7895* C 3 s( 29.12%)p 2.43( 70.81%)d 0.00( 0.06%) 0.0000 0.5395 0.0142 -0.0010 0.2848 -0.0053 0.7915 -0.0158 -0.0164 0.0004 0.0131 -0.0001 -0.0009 -0.0161 -0.0145 ( 37.66%) 0.6137* H 14 s(100.00%) 1.0000 0.0016 18. (1.97477) BD ( 1) C 4- C 5 ( 48.97%) 0.6998* C 4 s( 35.14%)p 1.84( 64.80%)d 0.00( 0.06%) 0.0000 0.5927 -0.0057 0.0025 -0.3044 -0.0215 -0.7447 -0.0006 0.0177 -0.0020 0.0109 -0.0001 -0.0011 -0.0148 -0.0159 ( 51.03%) 0.7144* C 5 s( 34.06%)p 1.94( 65.90%)d 0.00( 0.04%) 0.0000 0.5836 -0.0022 -0.0008 0.2650 -0.0125 0.7671 0.0094 -0.0059 -0.0020 0.0104 0.0002 -0.0004 -0.0114 -0.0137 19. (1.98224) BD ( 1) C 4- H 13 ( 62.12%) 0.7882* C 4 s( 28.93%)p 2.45( 71.01%)d 0.00( 0.06%) 0.0000 0.5377 0.0134 -0.0018 -0.5382 0.0159 0.6463 -0.0059 -0.0490 -0.0005 -0.0203 0.0019 -0.0023 -0.0041 -0.0145 ( 37.88%) 0.6155* H 13 s(100.00%) 1.0000 0.0018 20. (1.97576) BD ( 1) C 5- C 6 ( 51.05%) 0.7145* C 5 s( 33.85%)p 1.95( 66.10%)d 0.00( 0.04%) 0.0000 0.5818 -0.0017 -0.0004 0.5218 -0.0081 -0.6228 -0.0123 0.0253 0.0011 -0.0151 0.0009 -0.0010 -0.0025 -0.0143 ( 48.95%) 0.6996* C 6 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0056 0.0025 -0.5373 -0.0213 0.5954 -0.0059 -0.0380 -0.0007 -0.0177 0.0012 -0.0013 -0.0043 -0.0160 21. (1.63979) BD ( 2) C 5- C 6 ( 50.22%) 0.7086* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0018 -0.0006 0.0000 -0.0302 0.0016 0.0169 -0.0016 0.9992 -0.0029 0.0010 0.0151 -0.0088 -0.0005 0.0008 ( 49.78%) 0.7056* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0004 -0.0002 0.0000 -0.0401 0.0006 0.0272 -0.0005 0.9986 -0.0058 -0.0009 -0.0030 0.0201 -0.0003 -0.0009 22. (1.97708) BD ( 1) C 5- C 8 ( 51.27%) 0.7160* C 5 s( 32.03%)p 2.12( 67.93%)d 0.00( 0.04%) 0.0000 0.5659 0.0024 0.0011 -0.8099 0.0099 -0.1508 -0.0040 -0.0230 -0.0011 0.0066 0.0010 -0.0001 0.0130 -0.0121 ( 48.73%) 0.6981* C 8 s( 33.34%)p 2.00( 66.61%)d 0.00( 0.05%) 0.0000 0.5774 0.0002 -0.0022 0.7946 0.0051 0.1847 -0.0098 0.0197 -0.0030 0.0084 0.0010 0.0017 0.0159 -0.0139 23. (1.98285) BD ( 1) C 6- H 7 ( 62.14%) 0.7883* C 6 s( 28.77%)p 2.47( 71.17%)d 0.00( 0.07%) 0.0000 0.5362 0.0137 -0.0017 -0.2865 0.0129 -0.7932 0.0105 0.0098 0.0006 0.0134 0.0001 -0.0004 -0.0160 -0.0148 ( 37.86%) 0.6153* H 7 s(100.00%) 1.0000 0.0020 24. (1.98954) BD ( 1) C 8- C 9 ( 51.22%) 0.7157* C 8 s( 38.70%)p 1.58( 61.24%)d 0.00( 0.06%) 0.0000 0.6217 -0.0225 0.0008 -0.5752 -0.0374 0.5269 0.0046 0.0500 0.0053 -0.0186 -0.0033 0.0042 0.0005 -0.0146 ( 48.78%) 0.6984* C 9 s( 39.53%)p 1.53( 60.39%)d 0.00( 0.08%) 0.0000 0.6284 -0.0201 0.0004 0.5799 0.0191 -0.4818 -0.0293 -0.1850 -0.0045 -0.0214 -0.0069 0.0071 0.0043 -0.0162 25. (1.95031) BD ( 2) C 8- C 9 ( 49.77%) 0.7055* C 8 s( 0.17%)p99.99( 99.76%)d 0.39( 0.07%) 0.0000 0.0414 -0.0022 0.0002 -0.0170 -0.0042 -0.1610 0.0072 0.9854 -0.0186 0.0027 -0.0161 0.0186 0.0036 0.0067 ( 50.23%) 0.7087* C 9 s( 0.18%)p99.99( 99.74%)d 0.42( 0.08%) 0.0000 0.0427 -0.0024 -0.0002 0.0598 0.0022 -0.2431 0.0042 0.9664 -0.0267 -0.0062 0.0198 -0.0162 -0.0030 -0.0085 26. (1.97930) BD ( 1) C 8- H 12 ( 61.86%) 0.7865* C 8 s( 27.75%)p 2.60( 72.18%)d 0.00( 0.07%) 0.0000 0.5264 0.0202 0.0011 -0.1894 -0.0064 -0.8127 0.0166 -0.1582 0.0009 0.0093 0.0017 0.0083 -0.0187 -0.0145 ( 38.14%) 0.6176* H 12 s(100.00%) 1.0000 0.0020 27. (1.98625) BD ( 1) C 9- H 10 ( 61.39%) 0.7835* C 9 s( 30.23%)p 2.31( 69.69%)d 0.00( 0.08%) 0.0000 0.5497 0.0073 -0.0007 -0.8003 -0.0031 -0.2346 0.0165 -0.0338 0.0031 0.0146 0.0023 0.0018 0.0181 -0.0160 ( 38.61%) 0.6214* H 10 s(100.00%) 1.0000 0.0010 28. (1.98652) BD ( 1) C 9- H 11 ( 60.82%) 0.7799* C 9 s( 30.03%)p 2.33( 69.89%)d 0.00( 0.08%) 0.0000 0.5479 0.0098 0.0003 0.1329 -0.0242 0.8071 0.0056 0.1708 0.0032 0.0090 0.0016 0.0102 -0.0206 -0.0144 ( 39.18%) 0.6260* H 11 s(100.00%) 1.0000 0.0017 ---------------- non-Lewis ---------------------------------------------------- 29. (0.01495) BD*( 1) C 1- C 2 ( 49.93%) 0.7066* C 1 s( 35.39%)p 1.82( 64.55%)d 0.00( 0.06%) 0.0000 -0.5948 0.0085 -0.0006 -0.2987 -0.0366 -0.7449 -0.0047 0.0024 -0.0014 -0.0103 -0.0003 0.0005 0.0149 0.0156 ( 50.07%) -0.7076* C 2 s( 35.36%)p 1.83( 64.58%)d 0.00( 0.06%) 0.0000 -0.5946 0.0087 -0.0005 0.2526 -0.0247 0.7619 0.0274 -0.0102 -0.0016 -0.0131 -0.0003 0.0004 0.0127 0.0158 30. (0.33045) BD*( 2) C 1- C 2 ( 50.09%) 0.7077* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0011 0.0000 0.0000 0.0407 -0.0003 -0.0204 0.0004 -0.9987 0.0125 0.0009 0.0046 -0.0209 0.0003 0.0011 ( 49.91%) -0.7065* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0010 -0.0001 0.0000 0.0380 -0.0004 -0.0252 0.0003 -0.9986 0.0131 -0.0001 0.0169 0.0131 -0.0009 0.0008 31. (0.01365) BD*( 1) C 1- C 6 ( 50.20%) 0.7085* C 1 s( 35.38%)p 1.83( 64.56%)d 0.00( 0.06%) 0.0000 -0.5947 0.0092 -0.0003 0.7862 0.0109 0.1591 0.0351 0.0281 -0.0003 -0.0044 -0.0018 0.0000 -0.0177 0.0159 ( 49.80%) -0.7057* C 6 s( 35.74%)p 1.80( 64.21%)d 0.00( 0.06%) 0.0000 -0.5977 0.0115 0.0005 -0.7911 -0.0209 -0.1185 0.0296 -0.0283 -0.0015 -0.0079 -0.0016 -0.0001 -0.0160 0.0154 32. (0.01194) BD*( 1) C 1- H 16 ( 37.65%) 0.6136* C 1 s( 29.17%)p 2.43( 70.76%)d 0.00( 0.06%) 0.0000 -0.5399 -0.0143 0.0008 -0.5373 0.0103 0.6460 -0.0132 -0.0357 0.0007 0.0203 -0.0013 0.0014 0.0039 0.0144 ( 62.35%) -0.7896* H 16 s(100.00%) -1.0000 -0.0016 33. (0.01514) BD*( 1) C 2- C 3 ( 50.06%) 0.7075* C 2 s( 35.23%)p 1.84( 64.71%)d 0.00( 0.06%) 0.0000 0.5935 -0.0085 0.0005 -0.5003 0.0138 0.6279 0.0341 -0.0342 -0.0004 -0.0181 0.0016 -0.0015 -0.0012 -0.0157 ( 49.94%) -0.7067* C 3 s( 35.30%)p 1.83( 64.64%)d 0.00( 0.06%) 0.0000 0.5941 -0.0084 0.0007 0.5362 0.0358 -0.5965 0.0083 0.0424 0.0011 -0.0174 0.0014 -0.0016 -0.0046 -0.0154 34. (0.01194) BD*( 1) C 2- H 15 ( 37.68%) 0.6139* C 2 s( 29.35%)p 2.41( 70.59%)d 0.00( 0.06%) 0.0000 -0.5415 -0.0138 0.0008 -0.8263 0.0156 -0.1486 0.0029 -0.0283 0.0004 -0.0072 -0.0014 -0.0001 -0.0194 0.0145 ( 62.32%) -0.7894* H 15 s(100.00%) -1.0000 -0.0015 35. (0.01365) BD*( 1) C 3- C 4 ( 50.21%) 0.7086* C 3 s( 35.52%)p 1.81( 64.42%)d 0.00( 0.06%) 0.0000 -0.5959 0.0093 -0.0005 0.7921 0.0223 0.1212 -0.0292 0.0284 0.0020 -0.0081 -0.0016 0.0000 -0.0163 0.0158 ( 49.79%) -0.7056* C 4 s( 35.87%)p 1.79( 64.08%)d 0.00( 0.06%) 0.0000 -0.5988 0.0112 0.0004 -0.7836 -0.0097 -0.1568 -0.0344 -0.0289 0.0001 -0.0041 -0.0018 0.0001 -0.0174 0.0155 36. (0.31184) BD*( 2) C 3- C 4 ( 49.92%) 0.7065* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0006 0.0005 0.0001 -0.0407 0.0007 0.0349 -0.0005 0.9983 -0.0124 0.0000 -0.0163 -0.0140 0.0012 -0.0005 ( 50.08%) -0.7077* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0015 0.0006 0.0001 -0.0438 0.0022 0.0403 -0.0001 0.9980 -0.0062 0.0010 0.0199 -0.0074 -0.0005 0.0021 37. (0.01195) BD*( 1) C 3- H 14 ( 37.66%) 0.6137* C 3 s( 29.12%)p 2.43( 70.81%)d 0.00( 0.06%) 0.0000 -0.5395 -0.0142 0.0010 -0.2848 0.0053 -0.7915 0.0158 0.0164 -0.0004 -0.0131 0.0001 0.0009 0.0161 0.0145 ( 62.34%) -0.7895* H 14 s(100.00%) -1.0000 -0.0016 38. (0.02331) BD*( 1) C 4- C 5 ( 51.03%) 0.7144* C 4 s( 35.14%)p 1.84( 64.80%)d 0.00( 0.06%) 0.0000 0.5927 -0.0057 0.0025 -0.3044 -0.0215 -0.7447 -0.0006 0.0177 -0.0020 0.0109 -0.0001 -0.0011 -0.0148 -0.0159 ( 48.97%) -0.6998* C 5 s( 34.06%)p 1.94( 65.90%)d 0.00( 0.04%) 0.0000 0.5836 -0.0022 -0.0008 0.2650 -0.0125 0.7671 0.0094 -0.0059 -0.0020 0.0104 0.0002 -0.0004 -0.0114 -0.0137 39. (0.01324) BD*( 1) C 4- H 13 ( 37.88%) 0.6155* C 4 s( 28.93%)p 2.45( 71.01%)d 0.00( 0.06%) 0.0000 -0.5377 -0.0134 0.0018 0.5382 -0.0159 -0.6463 0.0059 0.0490 0.0005 0.0203 -0.0019 0.0023 0.0041 0.0145 ( 62.12%) -0.7882* H 13 s(100.00%) -1.0000 -0.0018 40. (0.02028) BD*( 1) C 5- C 6 ( 48.95%) 0.6996* C 5 s( 33.85%)p 1.95( 66.10%)d 0.00( 0.04%) 0.0000 -0.5818 0.0017 0.0004 -0.5218 0.0081 0.6228 0.0123 -0.0253 -0.0011 0.0151 -0.0009 0.0010 0.0025 0.0143 ( 51.05%) -0.7145* C 6 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 -0.5952 0.0056 -0.0025 0.5373 0.0213 -0.5954 0.0059 0.0380 0.0007 0.0177 -0.0012 0.0013 0.0043 0.0160 41. (0.36180) BD*( 2) C 5- C 6 ( 49.78%) 0.7056* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0018 -0.0006 0.0000 -0.0302 0.0016 0.0169 -0.0016 0.9992 -0.0029 0.0010 0.0151 -0.0088 -0.0005 0.0008 ( 50.22%) -0.7086* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0004 -0.0002 0.0000 -0.0401 0.0006 0.0272 -0.0005 0.9986 -0.0058 -0.0009 -0.0030 0.0201 -0.0003 -0.0009 42. (0.02536) BD*( 1) C 5- C 8 ( 48.73%) 0.6981* C 5 s( 32.03%)p 2.12( 67.93%)d 0.00( 0.04%) 0.0000 -0.5659 -0.0024 -0.0011 0.8099 -0.0099 0.1508 0.0040 0.0230 0.0011 -0.0066 -0.0010 0.0001 -0.0130 0.0121 ( 51.27%) -0.7160* C 8 s( 33.34%)p 2.00( 66.61%)d 0.00( 0.05%) 0.0000 -0.5774 -0.0002 0.0022 -0.7946 -0.0051 -0.1847 0.0098 -0.0197 0.0030 -0.0084 -0.0010 -0.0017 -0.0159 0.0139 43. (0.01275) BD*( 1) C 6- H 7 ( 37.86%) 0.6153* C 6 s( 28.77%)p 2.47( 71.17%)d 0.00( 0.07%) 0.0000 -0.5362 -0.0137 0.0017 0.2865 -0.0129 0.7932 -0.0105 -0.0098 -0.0006 -0.0134 -0.0001 0.0004 0.0160 0.0148 ( 62.14%) -0.7883* H 7 s(100.00%) -1.0000 -0.0020 44. (0.00696) BD*( 1) C 8- C 9 ( 48.78%) 0.6984* C 8 s( 38.70%)p 1.58( 61.24%)d 0.00( 0.06%) 0.0000 -0.6217 0.0225 -0.0008 0.5752 0.0374 -0.5269 -0.0046 -0.0500 -0.0053 0.0186 0.0033 -0.0042 -0.0005 0.0146 ( 51.22%) -0.7157* C 9 s( 39.53%)p 1.53( 60.39%)d 0.00( 0.08%) 0.0000 -0.6284 0.0201 -0.0004 -0.5799 -0.0191 0.4818 0.0293 0.1850 0.0045 0.0214 0.0069 -0.0071 -0.0043 0.0162 45. (0.05332) BD*( 2) C 8- C 9 ( 50.23%) 0.7087* C 8 s( 0.17%)p99.99( 99.76%)d 0.39( 0.07%) 0.0000 -0.0414 0.0022 -0.0002 0.0170 0.0042 0.1610 -0.0072 -0.9854 0.0186 -0.0027 0.0161 -0.0186 -0.0036 -0.0067 ( 49.77%) -0.7055* C 9 s( 0.18%)p99.99( 99.74%)d 0.42( 0.08%) 0.0000 -0.0427 0.0024 0.0002 -0.0598 -0.0022 0.2431 -0.0042 -0.9664 0.0267 0.0062 -0.0198 0.0162 0.0030 0.0085 46. (0.01470) BD*( 1) C 8- H 12 ( 38.14%) 0.6176* C 8 s( 27.75%)p 2.60( 72.18%)d 0.00( 0.07%) 0.0000 -0.5264 -0.0202 -0.0011 0.1894 0.0064 0.8127 -0.0166 0.1582 -0.0009 -0.0093 -0.0017 -0.0083 0.0187 0.0145 ( 61.86%) -0.7865* H 12 s(100.00%) -1.0000 -0.0020 47. (0.00625) BD*( 1) C 9- H 10 ( 38.61%) 0.6214* C 9 s( 30.23%)p 2.31( 69.69%)d 0.00( 0.08%) 0.0000 -0.5497 -0.0073 0.0007 0.8003 0.0031 0.2346 -0.0165 0.0338 -0.0031 -0.0146 -0.0023 -0.0018 -0.0181 0.0160 ( 61.39%) -0.7835* H 10 s(100.00%) -1.0000 -0.0010 48. (0.00995) BD*( 1) C 9- H 11 ( 39.18%) 0.6260* C 9 s( 30.03%)p 2.33( 69.89%)d 0.00( 0.08%) 0.0000 -0.5479 -0.0098 -0.0003 -0.1329 0.0242 -0.8071 -0.0056 -0.1708 -0.0032 -0.0090 -0.0016 -0.0102 0.0206 0.0144 ( 60.82%) -0.7799* H 11 s(100.00%) -1.0000 -0.0017 49. (0.00470) RY ( 1) C 1 s( 0.09%)p99.99( 93.02%)d75.58( 6.89%) 0.0000 -0.0128 0.0223 0.0159 0.0225 0.5996 -0.0254 -0.7537 0.0014 0.0384 0.2569 -0.0057 0.0118 0.0467 0.0244 50. (0.00251) RY ( 2) C 1 s( 0.25%)p99.99( 98.95%)d 3.18( 0.80%) 0.0000 -0.0004 0.0501 0.0036 -0.0323 0.7739 -0.0263 0.6231 -0.0005 0.0232 -0.0027 0.0008 0.0015 0.0893 0.0041 51. (0.00065) RY ( 3) C 1 s( 0.01%)p 1.00( 0.01%)d99.99( 99.98%) 0.0000 0.0001 0.0071 0.0017 0.0003 0.0011 -0.0003 0.0018 -0.0102 0.0050 -0.0065 0.7529 0.6557 -0.0463 0.0291 52. (0.00044) RY ( 4) C 1 s( 0.03%)p99.99( 92.73%)d99.99( 7.24%) 0.0000 0.0000 0.0162 0.0073 -0.0002 -0.0427 0.0006 0.0151 0.0070 0.9619 -0.0137 -0.1790 0.1992 0.0042 -0.0210 53. (0.00016) RY ( 5) C 1 s( 95.75%)p 0.00( 0.19%)d 0.04( 4.06%) 0.0000 0.0048 0.9663 0.1541 -0.0149 -0.0257 0.0140 -0.0231 -0.0009 -0.0167 -0.0731 -0.0131 -0.0117 -0.1666 0.0849 54. (0.00011) RY ( 6) C 1 s( 2.07%)p 0.46( 0.95%)d46.78( 96.98%) 0.0000 0.0013 0.1420 0.0239 0.0190 -0.0721 0.0195 -0.0592 0.0003 -0.0073 -0.1959 0.0402 0.0173 0.9636 0.0323 55. (0.00003) RY ( 7) C 1 s( 99.45%)p 0.00( 0.01%)d 0.01( 0.54%) 56. (0.00000) RY ( 8) C 1 s( 0.91%)p 7.27( 6.62%)d99.99( 92.47%) 57. (0.00000) RY ( 9) C 1 s( 0.81%)p 4.20( 3.39%)d99.99( 95.80%) 58. (0.00000) RY (10) C 1 s( 0.69%)p 6.23( 4.31%)d99.99( 95.00%) 59. (0.00455) RY ( 1) C 2 s( 0.17%)p99.99( 92.58%)d43.10( 7.25%) 0.0000 -0.0126 0.0351 0.0170 0.0323 0.9466 0.0058 0.1669 0.0011 0.0298 -0.0936 -0.0101 -0.0084 -0.2505 0.0283 60. (0.00228) RY ( 2) C 2 s( 0.00%)p 1.00( 99.17%)d 0.01( 0.83%) 0.0000 -0.0002 0.0026 0.0012 -0.0075 0.1715 0.0412 -0.9794 -0.0012 0.0353 -0.0854 0.0023 0.0004 0.0318 -0.0005 61. (0.00063) RY ( 3) C 2 s( 0.00%)p 1.00( 15.89%)d 5.29( 84.11%) 0.0000 0.0001 0.0048 -0.0011 -0.0002 0.0130 0.0002 -0.0092 0.0058 -0.3982 -0.0376 -0.0541 0.9135 -0.0234 -0.0422 62. (0.00055) RY ( 4) C 2 s( 0.00%)p 1.00( 77.65%)d 0.29( 22.35%) 0.0000 0.0000 0.0032 0.0015 -0.0005 -0.0338 0.0000 0.0275 0.0113 0.8800 -0.0256 -0.2984 0.3639 0.0011 -0.0368 63. (0.00012) RY ( 5) C 2 s( 94.80%)p 0.00( 0.08%)d 0.05( 5.12%) 0.0000 0.0051 0.9549 0.1899 -0.0188 -0.0117 -0.0084 0.0162 -0.0006 -0.0018 -0.1192 0.0061 -0.0011 0.1656 0.0976 64. (0.00011) RY ( 6) C 2 s( 2.83%)p 0.30( 0.85%)d34.01( 96.32%) 0.0000 0.0008 0.1647 0.0345 -0.0081 0.0151 0.0260 -0.0868 -0.0011 0.0043 0.9265 -0.0433 0.0280 -0.3191 0.0139 65. (0.00003) RY ( 7) C 2 s( 99.90%)p 0.00( 0.01%)d 0.00( 0.10%) 66. (0.00000) RY ( 8) C 2 s( 0.68%)p10.55( 7.21%)d99.99( 92.10%) 67. (0.00000) RY ( 9) C 2 s( 0.07%)p96.57( 6.34%)d99.99( 93.59%) 68. (0.00000) RY (10) C 2 s( 1.61%)p 0.24( 0.38%)d60.91( 98.01%) 69. (0.00474) RY ( 1) C 3 s( 0.12%)p99.99( 93.05%)d58.11( 6.83%) 0.0000 -0.0129 0.0279 0.0152 0.0122 0.3063 0.0315 0.9138 -0.0007 -0.0208 -0.1680 0.0108 0.0006 0.1983 0.0261 70. (0.00251) RY ( 2) C 3 s( 0.35%)p99.99( 98.84%)d 2.28( 0.81%) 0.0000 -0.0001 0.0593 0.0036 -0.0392 0.9387 0.0133 -0.3181 -0.0022 0.0664 0.0608 -0.0058 0.0057 0.0655 0.0044 71. (0.00066) RY ( 3) C 3 s( 0.09%)p 1.00( 0.09%)d99.99( 99.83%) 0.0000 0.0001 0.0281 0.0085 0.0006 -0.0097 -0.0011 0.0027 -0.0105 0.0256 -0.0389 -0.9402 0.3243 0.0291 -0.0825 72. (0.00042) RY ( 4) C 3 s( 0.27%)p99.99( 92.13%)d28.06( 7.60%) 0.0000 0.0002 0.0516 0.0070 0.0000 -0.0572 -0.0012 0.0412 0.0072 0.9572 0.0138 -0.0653 -0.2671 0.0057 0.0111 73. (0.00019) RY ( 5) C 3 s( 95.24%)p 0.00( 0.46%)d 0.05( 4.30%) 0.0000 0.0048 0.9627 0.1599 -0.0093 -0.0398 -0.0183 0.0056 -0.0001 -0.0508 -0.0630 0.0222 0.0083 -0.1787 0.0806 74. (0.00011) RY ( 6) C 3 s( 2.33%)p 0.43( 0.99%)d41.48( 96.68%) 0.0000 0.0011 0.1477 0.0387 0.0244 -0.0876 -0.0120 0.0357 0.0013 -0.0158 0.7769 0.0061 0.0501 0.5995 0.0336 75. (0.00003) RY ( 7) C 3 s( 99.43%)p 0.00( 0.02%)d 0.01( 0.56%) 76. (0.00000) RY ( 8) C 3 s( 0.96%)p 7.06( 6.80%)d95.77( 92.24%) 77. (0.00000) RY ( 9) C 3 s( 0.23%)p29.50( 6.65%)d99.99( 93.12%) 78. (0.00000) RY (10) C 3 s( 1.04%)p 1.09( 1.14%)d93.96( 97.82%) 79. (0.00446) RY ( 1) C 4 s( 0.02%)p99.99( 93.14%)d99.99( 6.84%) 0.0000 0.0102 0.0094 -0.0052 0.0221 0.6373 -0.0214 -0.7231 0.0006 0.0387 -0.2567 0.0068 -0.0154 -0.0400 -0.0253 80. (0.00233) RY ( 2) C 4 s( 0.28%)p99.99( 98.00%)d 6.08( 1.71%) 0.0000 -0.0121 0.0449 0.0256 -0.0211 0.7468 -0.0203 0.6487 -0.0017 -0.0268 0.0423 -0.0185 -0.0113 -0.1220 0.0011 81. (0.00060) RY ( 3) C 4 s( 0.01%)p 1.00( 12.91%)d 6.74( 87.08%) 0.0000 0.0001 0.0079 0.0056 -0.0005 -0.0169 0.0005 0.0116 0.0112 0.3586 -0.0052 -0.6820 -0.6351 0.0438 -0.0181 82. (0.00045) RY ( 4) C 4 s( 0.05%)p99.99( 81.14%)d99.99( 18.81%) 0.0000 -0.0004 0.0223 0.0068 0.0019 0.0038 0.0012 -0.0499 0.0028 -0.8994 0.0042 -0.4290 -0.0446 0.0349 -0.0296 83. (0.00017) RY ( 5) C 4 s( 93.54%)p 0.01( 0.66%)d 0.06( 5.79%) 0.0000 0.0058 0.9400 0.2276 0.0194 -0.0646 -0.0051 -0.0415 0.0007 0.0189 0.0166 -0.0086 0.0165 -0.2230 0.0870 84. (0.00008) RY ( 6) C 4 s( 8.00%)p 0.16( 1.28%)d11.35( 90.72%) 85. (0.00003) RY ( 7) C 4 s( 58.65%)p 0.05( 3.08%)d 0.65( 38.27%) 86. (0.00002) RY ( 8) C 4 s( 35.75%)p 0.11( 3.80%)d 1.69( 60.45%) 87. (0.00001) RY ( 9) C 4 s( 2.38%)p 2.53( 6.02%)d38.47( 91.60%) 88. (0.00000) RY (10) C 4 s( 1.38%)p 0.08( 0.11%)d71.52( 98.51%) 89. (0.00547) RY ( 1) C 5 s( 0.13%)p99.99( 96.46%)d25.42( 3.41%) 0.0000 -0.0008 0.0366 0.0010 -0.0118 -0.6335 -0.0124 0.7439 0.0028 0.0977 -0.1783 -0.0306 -0.0132 -0.0345 0.0012 90. (0.00451) RY ( 2) C 5 s( 1.73%)p53.39( 92.55%)d 3.30( 5.71%) 0.0000 -0.0068 0.1312 -0.0093 -0.0148 -0.7248 0.0033 -0.6260 -0.0006 -0.0896 -0.0112 -0.0017 -0.0032 -0.2380 0.0197 91. (0.00079) RY ( 3) C 5 s( 0.16%)p99.99( 56.67%)d99.99( 43.17%) 0.0000 0.0007 0.0380 -0.0140 -0.0001 -0.0018 0.0011 -0.0977 0.0130 0.7463 0.1071 -0.6168 0.1979 -0.0023 -0.0258 92. (0.00064) RY ( 4) C 5 s( 0.04%)p99.99( 8.77%)d99.99( 91.19%) 0.0000 -0.0004 0.0188 0.0026 -0.0005 0.0094 -0.0006 0.0419 0.0087 -0.2930 -0.0684 -0.0652 0.9483 -0.0315 -0.0520 93. (0.00030) RY ( 5) C 5 s( 1.64%)p20.78( 34.05%)d39.25( 64.31%) 0.0000 0.0005 0.1279 0.0040 0.0017 0.0320 -0.0066 0.1040 0.0077 -0.5732 0.1931 -0.7403 -0.2245 -0.0859 -0.0016 94. (0.00015) RY ( 6) C 5 s( 73.56%)p 0.04( 3.08%)d 0.32( 23.36%) 0.0000 0.0033 0.8528 0.0914 0.0061 0.0954 -0.0081 0.1200 -0.0022 0.0848 0.3806 0.2106 0.0435 -0.1849 0.0911 95. (0.00013) RY ( 7) C 5 s( 29.42%)p 0.06( 1.68%)d 2.34( 68.90%) 0.0000 0.0019 0.4629 -0.2828 0.0037 0.0191 0.0171 -0.1207 0.0019 -0.0393 -0.5884 -0.1136 -0.0450 0.5718 0.0305 96. (0.00006) RY ( 8) C 5 s( 74.49%)p 0.02( 1.23%)d 0.33( 24.28%) 97. (0.00002) RY ( 9) C 5 s( 17.79%)p 0.32( 5.61%)d 4.31( 76.61%) 98. (0.00000) RY (10) C 5 s( 1.09%)p 0.01( 0.01%)d90.53( 98.90%) 99. (0.00477) RY ( 1) C 6 s( 0.01%)p99.99( 93.47%)d99.99( 6.51%) 0.0000 0.0098 0.0034 -0.0015 0.0124 0.4116 0.0275 0.8742 -0.0001 -0.0113 0.1581 -0.0078 0.0013 -0.1985 -0.0259 100. (0.00213) RY ( 2) C 6 s( 0.14%)p99.99( 97.50%)d16.57( 2.35%) 0.0000 -0.0123 0.0242 0.0261 -0.0280 0.8939 0.0107 -0.4163 -0.0020 0.0412 -0.1274 -0.0088 -0.0036 -0.0849 0.0048 101. (0.00064) RY ( 3) C 6 s( 0.01%)p99.99( 21.31%)d99.99( 78.67%) 0.0000 0.0000 0.0105 0.0052 0.0002 0.0168 0.0001 -0.0169 0.0071 -0.4610 0.0140 0.8034 -0.3667 -0.0450 0.0681 102. (0.00052) RY ( 4) C 6 s( 0.06%)p99.99( 74.30%)d99.99( 25.64%) 0.0000 0.0002 0.0233 0.0098 0.0013 0.0202 -0.0004 -0.0218 -0.0060 -0.8614 -0.0244 -0.5040 -0.0258 -0.0003 -0.0335 103. (0.00016) RY ( 5) C 6 s( 90.19%)p 0.01( 0.65%)d 0.10( 9.16%) 0.0000 0.0061 0.9161 0.2503 0.0179 -0.0695 0.0107 0.0242 -0.0001 0.0248 -0.2030 0.0026 0.0353 -0.1972 0.1012 104. (0.00008) RY ( 6) C 6 s( 8.74%)p 0.24( 2.08%)d10.20( 89.18%) 105. (0.00003) RY ( 7) C 6 s( 85.87%)p 0.01( 1.04%)d 0.15( 13.09%) 106. (0.00001) RY ( 8) C 6 s( 0.63%)p 6.76( 4.27%)d99.99( 95.10%) 107. (0.00000) RY ( 9) C 6 s( 11.89%)p 0.45( 5.38%)d 6.95( 82.72%) 108. (0.00000) RY (10) C 6 s( 2.50%)p 0.06( 0.16%)d38.97( 97.34%) 109. (0.00093) RY ( 1) H 7 s(100.00%) -0.0020 1.0000 110. (0.00524) RY ( 1) C 8 s( 0.54%)p99.99( 94.30%)d 9.60( 5.16%) 0.0000 -0.0049 0.0718 -0.0142 0.0131 0.0588 0.0216 0.9674 -0.0022 0.0547 0.0975 -0.0088 0.0446 -0.2001 -0.0030 111. (0.00275) RY ( 2) C 8 s( 2.32%)p40.37( 93.53%)d 1.79( 4.15%) 0.0000 0.0240 0.1482 0.0249 -0.0242 0.9534 0.0170 -0.1076 0.0101 0.1173 -0.0562 0.0654 0.0194 -0.1832 0.0136 112. (0.00086) RY ( 3) C 8 s( 0.16%)p99.99( 51.60%)d99.99( 48.24%) 0.0000 0.0048 0.0365 0.0158 -0.0077 0.1434 0.0068 0.0240 -0.0256 -0.7029 0.0778 -0.6775 0.0840 0.0638 0.0783 113. (0.00030) RY ( 4) C 8 s( 68.45%)p 0.05( 3.31%)d 0.41( 28.25%) 0.0000 0.0047 0.8273 0.0002 -0.0172 -0.0788 0.0259 -0.0553 0.0062 -0.1509 0.4366 0.2439 -0.0806 0.1496 0.0593 114. (0.00009) RY ( 5) C 8 s( 29.27%)p 0.47( 13.88%)d 1.94( 56.85%) 115. (0.00003) RY ( 6) C 8 s( 82.70%)p 0.02( 1.90%)d 0.19( 15.40%) 116. (0.00002) RY ( 7) C 8 s( 0.62%)p50.73( 31.23%)d99.99( 68.15%) 117. (0.00001) RY ( 8) C 8 s( 1.24%)p 4.83( 5.97%)d75.05( 92.80%) 118. (0.00000) RY ( 9) C 8 s( 13.74%)p 0.32( 4.42%)d 5.96( 81.84%) 119. (0.00000) RY (10) C 8 s( 1.02%)p 0.06( 0.07%)d97.23( 98.92%) 120. (0.00337) RY ( 1) C 9 s( 0.20%)p99.99( 93.07%)d33.03( 6.72%) 0.0000 -0.0060 0.0426 0.0134 -0.0168 -0.6894 -0.0157 -0.6645 -0.0013 -0.1153 -0.0259 0.0007 0.0520 -0.2526 0.0069 121. (0.00095) RY ( 2) C 9 s( 21.90%)p 3.48( 76.28%)d 0.08( 1.82%) 0.0000 0.0056 0.4679 0.0074 0.0344 -0.5763 -0.0382 0.6069 -0.0054 0.2442 0.0969 0.0373 -0.0084 -0.0660 0.0549 122. (0.00036) RY ( 3) C 9 s( 1.32%)p70.66( 93.10%)d 4.24( 5.58%) 0.0000 0.0016 0.1107 0.0304 0.0022 -0.0468 0.0008 0.2442 -0.0207 -0.9321 0.0256 -0.2151 0.0591 -0.0588 0.0444 123. (0.00004) RY ( 4) C 9 s( 30.57%)p 0.08( 2.44%)d 2.19( 66.99%) 124. (0.00001) RY ( 5) C 9 s( 62.30%)p 0.35( 21.51%)d 0.26( 16.19%) 125. (0.00000) RY ( 6) C 9 s( 14.09%)p 0.50( 7.02%)d 5.60( 78.89%) 126. (0.00000) RY ( 7) C 9 s( 18.75%)p 0.05( 0.94%)d 4.28( 80.31%) 127. (0.00000) RY ( 8) C 9 s( 36.02%)p 0.12( 4.47%)d 1.65( 59.51%) 128. (0.00000) RY ( 9) C 9 s( 0.30%)p 3.16( 0.95%)d99.99( 98.75%) 129. (0.00000) RY (10) C 9 s( 14.59%)p 0.03( 0.50%)d 5.82( 84.91%) 130. (0.00048) RY ( 1) H 10 s(100.00%) -0.0010 1.0000 131. (0.00063) RY ( 1) H 11 s(100.00%) -0.0017 1.0000 132. (0.00108) RY ( 1) H 12 s(100.00%) -0.0020 1.0000 133. (0.00090) RY ( 1) H 13 s(100.00%) -0.0018 1.0000 134. (0.00071) RY ( 1) H 14 s(100.00%) -0.0016 1.0000 135. (0.00068) RY ( 1) H 15 s(100.00%) -0.0015 1.0000 136. (0.00071) RY ( 1) H 16 s(100.00%) -0.0016 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. BD ( 1) C 1- C 2 90.4 69.9 90.2 68.0 1.9 89.3 251.7 1.9 10. BD ( 2) C 1- C 2 90.4 69.9 3.0 142.1 89.5 2.8 161.0 89.5 11. BD ( 1) C 1- C 6 92.1 189.9 92.0 191.6 1.7 87.9 8.2 1.7 13. BD ( 1) C 2- C 3 92.7 130.3 92.5 128.5 1.9 87.0 312.1 1.8 15. BD ( 1) C 3- C 4 92.0 190.0 92.1 188.5 1.6 88.0 11.5 1.5 16. BD ( 2) C 3- C 4 92.0 190.0 177.0 305.2 89.2 176.0 321.6 89.4 18. BD ( 1) C 4- C 5 89.1 249.2 -- -- -- 90.5 71.0 1.8 20. BD ( 1) C 5- C 6 87.8 310.9 88.3 309.6 1.4 -- -- -- 21. BD ( 2) C 5- C 6 87.8 310.9 1.2 157.3 88.9 3.4 137.9 88.8 22. BD ( 1) C 5- C 8 91.3 191.8 -- -- -- 88.5 13.5 1.7 24. BD ( 1) C 8- C 9 81.3 139.0 85.6 138.1 4.4 103.3 319.3 4.6 25. BD ( 2) C 8- C 9 81.3 139.0 8.2 251.4 84.5 16.4 288.5 84.5 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. BD ( 1) C 1- C 2 31. BD*( 1) C 1- C 6 1.95 1.31 0.045 9. BD ( 1) C 1- C 2 32. BD*( 1) C 1- H 16 1.22 1.22 0.034 9. BD ( 1) C 1- C 2 33. BD*( 1) C 2- C 3 1.84 1.30 0.044 9. BD ( 1) C 1- C 2 34. BD*( 1) C 2- H 15 1.21 1.22 0.034 9. BD ( 1) C 1- C 2 37. BD*( 1) C 3- H 14 2.22 1.22 0.046 9. BD ( 1) C 1- C 2 43. BD*( 1) C 6- H 7 2.27 1.21 0.047 9. BD ( 1) C 1- C 2 69. RY ( 1) C 3 1.02 1.96 0.040 9. BD ( 1) C 1- C 2 70. RY ( 2) C 3 1.00 1.42 0.034 9. BD ( 1) C 1- C 2 99. RY ( 1) C 6 0.93 1.97 0.038 9. BD ( 1) C 1- C 2 100. RY ( 2) C 6 1.11 1.48 0.036 10. BD ( 2) C 1- C 2 36. BD*( 2) C 3- C 4 28.42 0.36 0.090 10. BD ( 2) C 1- C 2 41. BD*( 2) C 5- C 6 28.76 0.36 0.091 10. BD ( 2) C 1- C 2 62. RY ( 4) C 2 0.55 1.23 0.023 10. BD ( 2) C 1- C 2 72. RY ( 4) C 3 1.80 1.03 0.038 10. BD ( 2) C 1- C 2 102. RY ( 4) C 6 2.17 1.28 0.047 11. BD ( 1) C 1- C 6 29. BD*( 1) C 1- C 2 1.95 1.31 0.045 11. BD ( 1) C 1- C 6 32. BD*( 1) C 1- H 16 1.21 1.22 0.034 11. BD ( 1) C 1- C 6 34. BD*( 1) C 2- H 15 2.22 1.22 0.046 11. BD ( 1) C 1- C 6 40. BD*( 1) C 5- C 6 2.19 1.30 0.048 11. BD ( 1) C 1- C 6 42. BD*( 1) C 5- C 8 2.88 1.21 0.053 11. BD ( 1) C 1- C 6 43. BD*( 1) C 6- H 7 1.28 1.21 0.035 11. BD ( 1) C 1- C 6 59. RY ( 1) C 2 1.00 1.96 0.040 11. BD ( 1) C 1- C 6 60. RY ( 2) C 2 0.93 1.41 0.032 11. BD ( 1) C 1- C 6 90. RY ( 2) C 5 2.36 1.99 0.061 12. BD ( 1) C 1- H 16 29. BD*( 1) C 1- C 2 0.60 1.20 0.024 12. BD ( 1) C 1- H 16 31. BD*( 1) C 1- C 6 0.62 1.21 0.024 12. BD ( 1) C 1- H 16 33. BD*( 1) C 2- C 3 3.46 1.20 0.058 12. BD ( 1) C 1- H 16 40. BD*( 1) C 5- C 6 3.67 1.20 0.059 12. BD ( 1) C 1- H 16 59. RY ( 1) C 2 0.99 1.86 0.038 12. BD ( 1) C 1- H 16 99. RY ( 1) C 6 0.90 1.86 0.036 13. BD ( 1) C 2- C 3 29. BD*( 1) C 1- C 2 1.85 1.31 0.044 13. BD ( 1) C 2- C 3 32. BD*( 1) C 1- H 16 2.27 1.22 0.047 13. BD ( 1) C 2- C 3 34. BD*( 1) C 2- H 15 1.18 1.22 0.034 13. BD ( 1) C 2- C 3 35. BD*( 1) C 3- C 4 1.94 1.31 0.045 13. BD ( 1) C 2- C 3 37. BD*( 1) C 3- H 14 1.19 1.22 0.034 13. BD ( 1) C 2- C 3 39. BD*( 1) C 4- H 13 2.24 1.21 0.047 13. BD ( 1) C 2- C 3 49. RY ( 1) C 1 1.01 1.96 0.040 13. BD ( 1) C 2- C 3 50. RY ( 2) C 1 1.01 1.41 0.034 13. BD ( 1) C 2- C 3 79. RY ( 1) C 4 1.05 1.96 0.040 13. BD ( 1) C 2- C 3 80. RY ( 2) C 4 0.99 1.49 0.034 14. BD ( 1) C 2- H 15 29. BD*( 1) C 1- C 2 0.61 1.20 0.024 14. BD ( 1) C 2- H 15 31. BD*( 1) C 1- C 6 3.48 1.21 0.058 14. BD ( 1) C 2- H 15 33. BD*( 1) C 2- C 3 0.59 1.20 0.024 14. BD ( 1) C 2- H 15 35. BD*( 1) C 3- C 4 3.46 1.21 0.058 14. BD ( 1) C 2- H 15 49. RY ( 1) C 1 0.99 1.86 0.038 14. BD ( 1) C 2- H 15 69. RY ( 1) C 3 0.98 1.85 0.038 15. BD ( 1) C 3- C 4 33. BD*( 1) C 2- C 3 1.94 1.31 0.045 15. BD ( 1) C 3- C 4 34. BD*( 1) C 2- H 15 2.16 1.22 0.046 15. BD ( 1) C 3- C 4 37. BD*( 1) C 3- H 14 1.22 1.22 0.034 15. BD ( 1) C 3- C 4 38. BD*( 1) C 4- C 5 2.30 1.30 0.049 15. BD ( 1) C 3- C 4 39. BD*( 1) C 4- H 13 1.35 1.22 0.036 15. BD ( 1) C 3- C 4 42. BD*( 1) C 5- C 8 3.07 1.21 0.054 15. BD ( 1) C 3- C 4 59. RY ( 1) C 2 0.98 1.96 0.039 15. BD ( 1) C 3- C 4 60. RY ( 2) C 2 0.94 1.41 0.032 15. BD ( 1) C 3- C 4 89. RY ( 1) C 5 2.29 1.89 0.059 16. BD ( 2) C 3- C 4 30. BD*( 2) C 1- C 2 28.18 0.36 0.090 16. BD ( 2) C 3- C 4 41. BD*( 2) C 5- C 6 28.46 0.36 0.090 16. BD ( 2) C 3- C 4 62. RY ( 4) C 2 2.18 1.23 0.046 16. BD ( 2) C 3- C 4 93. RY ( 5) C 5 0.76 1.84 0.034 17. BD ( 1) C 3- H 14 29. BD*( 1) C 1- C 2 3.43 1.20 0.057 17. BD ( 1) C 3- H 14 33. BD*( 1) C 2- C 3 0.57 1.20 0.023 17. BD ( 1) C 3- H 14 35. BD*( 1) C 3- C 4 0.65 1.21 0.025 17. BD ( 1) C 3- H 14 38. BD*( 1) C 4- C 5 3.75 1.20 0.060 17. BD ( 1) C 3- H 14 59. RY ( 1) C 2 0.98 1.86 0.038 17. BD ( 1) C 3- H 14 79. RY ( 1) C 4 0.94 1.86 0.037 18. BD ( 1) C 4- C 5 35. BD*( 1) C 3- C 4 2.11 1.31 0.047 18. BD ( 1) C 4- C 5 37. BD*( 1) C 3- H 14 2.05 1.21 0.044 18. BD ( 1) C 4- C 5 39. BD*( 1) C 4- H 13 1.26 1.21 0.035 18. BD ( 1) C 4- C 5 40. BD*( 1) C 5- C 6 2.82 1.30 0.054 18. BD ( 1) C 4- C 5 42. BD*( 1) C 5- C 8 2.03 1.21 0.044 18. BD ( 1) C 4- C 5 43. BD*( 1) C 6- H 7 2.13 1.21 0.045 18. BD ( 1) C 4- C 5 46. BD*( 1) C 8- H 12 1.06 1.20 0.032 18. BD ( 1) C 4- C 5 69. RY ( 1) C 3 1.15 1.95 0.042 18. BD ( 1) C 4- C 5 70. RY ( 2) C 3 1.03 1.41 0.034 18. BD ( 1) C 4- C 5 99. RY ( 1) C 6 0.71 1.96 0.033 18. BD ( 1) C 4- C 5 110. RY ( 1) C 8 1.01 1.86 0.039 19. BD ( 1) C 4- H 13 33. BD*( 1) C 2- C 3 3.54 1.20 0.058 19. BD ( 1) C 4- H 13 35. BD*( 1) C 3- C 4 0.64 1.21 0.025 19. BD ( 1) C 4- H 13 38. BD*( 1) C 4- C 5 0.76 1.19 0.027 19. BD ( 1) C 4- H 13 40. BD*( 1) C 5- C 6 3.91 1.20 0.061 19. BD ( 1) C 4- H 13 69. RY ( 1) C 3 1.06 1.85 0.040 19. BD ( 1) C 4- H 13 90. RY ( 2) C 5 0.82 1.88 0.035 20. BD ( 1) C 5- C 6 31. BD*( 1) C 1- C 6 2.02 1.31 0.046 20. BD ( 1) C 5- C 6 32. BD*( 1) C 1- H 16 2.04 1.21 0.044 20. BD ( 1) C 5- C 6 38. BD*( 1) C 4- C 5 2.83 1.30 0.054 20. BD ( 1) C 5- C 6 39. BD*( 1) C 4- H 13 2.20 1.21 0.046 20. BD ( 1) C 5- C 6 42. BD*( 1) C 5- C 8 1.77 1.21 0.041 20. BD ( 1) C 5- C 6 43. BD*( 1) C 6- H 7 1.21 1.21 0.034 20. BD ( 1) C 5- C 6 44. BD*( 1) C 8- C 9 1.44 1.39 0.040 20. BD ( 1) C 5- C 6 49. RY ( 1) C 1 1.14 1.96 0.042 20. BD ( 1) C 5- C 6 50. RY ( 2) C 1 1.03 1.41 0.034 20. BD ( 1) C 5- C 6 79. RY ( 1) C 4 0.72 1.96 0.033 20. BD ( 1) C 5- C 6 110. RY ( 1) C 8 1.40 1.87 0.046 21. BD ( 2) C 5- C 6 30. BD*( 2) C 1- C 2 29.69 0.35 0.091 21. BD ( 2) C 5- C 6 36. BD*( 2) C 3- C 4 27.62 0.35 0.088 21. BD ( 2) C 5- C 6 45. BD*( 2) C 8- C 9 17.28 0.38 0.072 21. BD ( 2) C 5- C 6 52. RY ( 4) C 1 1.86 1.02 0.039 21. BD ( 2) C 5- C 6 81. RY ( 3) C 4 0.98 2.10 0.040 21. BD ( 2) C 5- C 6 82. RY ( 4) C 4 0.68 1.18 0.025 21. BD ( 2) C 5- C 6 102. RY ( 4) C 6 0.58 1.27 0.024 21. BD ( 2) C 5- C 6 112. RY ( 3) C 8 1.09 1.60 0.037 22. BD ( 1) C 5- C 8 31. BD*( 1) C 1- C 6 2.04 1.28 0.046 22. BD ( 1) C 5- C 8 35. BD*( 1) C 3- C 4 1.88 1.28 0.044 22. BD ( 1) C 5- C 8 38. BD*( 1) C 4- C 5 1.90 1.27 0.044 22. BD ( 1) C 5- C 8 40. BD*( 1) C 5- C 6 1.67 1.27 0.041 22. BD ( 1) C 5- C 8 44. BD*( 1) C 8- C 9 1.82 1.36 0.044 22. BD ( 1) C 5- C 8 47. BD*( 1) C 9- H 10 1.98 1.19 0.043 22. BD ( 1) C 5- C 8 79. RY ( 1) C 4 0.99 1.93 0.039 22. BD ( 1) C 5- C 8 99. RY ( 1) C 6 1.41 1.93 0.047 22. BD ( 1) C 5- C 8 120. RY ( 1) C 9 1.66 1.79 0.049 23. BD ( 1) C 6- H 7 29. BD*( 1) C 1- C 2 3.44 1.20 0.057 23. BD ( 1) C 6- H 7 31. BD*( 1) C 1- C 6 0.64 1.20 0.025 23. BD ( 1) C 6- H 7 38. BD*( 1) C 4- C 5 4.02 1.19 0.062 23. BD ( 1) C 6- H 7 40. BD*( 1) C 5- C 6 0.68 1.20 0.026 23. BD ( 1) C 6- H 7 49. RY ( 1) C 1 1.03 1.85 0.039 23. BD ( 1) C 6- H 7 90. RY ( 2) C 5 1.00 1.88 0.039 24. BD ( 1) C 8- C 9 40. BD*( 1) C 5- C 6 1.55 1.33 0.041 24. BD ( 1) C 8- C 9 42. BD*( 1) C 5- C 8 2.13 1.24 0.046 24. BD ( 1) C 8- C 9 46. BD*( 1) C 8- H 12 1.71 1.24 0.041 24. BD ( 1) C 8- C 9 47. BD*( 1) C 9- H 10 1.08 1.25 0.033 24. BD ( 1) C 8- C 9 48. BD*( 1) C 9- H 11 1.00 1.24 0.031 24. BD ( 1) C 8- C 9 89. RY ( 1) C 5 1.88 1.92 0.054 24. BD ( 1) C 8- C 9 90. RY ( 2) C 5 0.73 2.02 0.034 24. BD ( 1) C 8- C 9 132. RY ( 1) H 12 0.59 1.35 0.025 25. BD ( 2) C 8- C 9 41. BD*( 2) C 5- C 6 14.00 0.40 0.067 25. BD ( 2) C 8- C 9 91. RY ( 3) C 5 0.92 1.62 0.034 26. BD ( 1) C 8- H 12 38. BD*( 1) C 4- C 5 3.81 1.19 0.060 26. BD ( 1) C 8- H 12 44. BD*( 1) C 8- C 9 0.92 1.28 0.031 26. BD ( 1) C 8- H 12 47. BD*( 1) C 9- H 10 0.55 1.11 0.022 26. BD ( 1) C 8- H 12 48. BD*( 1) C 9- H 11 4.38 1.10 0.062 26. BD ( 1) C 8- H 12 89. RY ( 1) C 5 1.06 1.77 0.039 26. BD ( 1) C 8- H 12 120. RY ( 1) C 9 1.11 1.71 0.039 27. BD ( 1) C 9- H 10 42. BD*( 1) C 5- C 8 5.89 1.11 0.072 27. BD ( 1) C 9- H 10 44. BD*( 1) C 8- C 9 0.87 1.28 0.030 27. BD ( 1) C 9- H 10 46. BD*( 1) C 8- H 12 0.57 1.10 0.022 27. BD ( 1) C 9- H 10 110. RY ( 1) C 8 1.44 1.76 0.045 28. BD ( 1) C 9- H 11 44. BD*( 1) C 8- C 9 0.70 1.29 0.027 28. BD ( 1) C 9- H 11 46. BD*( 1) C 8- H 12 4.61 1.10 0.064 28. BD ( 1) C 9- H 11 111. RY ( 2) C 8 1.84 1.41 0.045 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H8) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.54912 2. CR ( 1) C 2 2.00000 -10.54901 3. CR ( 1) C 3 2.00000 -10.54941 4. CR ( 1) C 4 2.00000 -10.54875 5. CR ( 1) C 5 2.00000 -10.55690 6. CR ( 1) C 6 2.00000 -10.54896 7. CR ( 1) C 8 2.00000 -10.55247 8. CR ( 1) C 9 2.00000 -10.54229 9. BD ( 1) C 1- C 2 1.98109 -0.65785 43(v),37(v),31(g),33(g) 32(g),34(g),100(v),69(v) 70(v),99(v) 10. BD ( 2) C 1- C 2 1.66567 -0.28314 41(v),36(v),102(v),72(v) 62(g) 11. BD ( 1) C 1- C 6 1.98065 -0.65762 42(v),90(v),34(v),40(g) 29(g),43(g),32(g),59(v) 60(v) 12. BD ( 1) C 1- H 16 1.98334 -0.55234 40(v),33(v),59(v),99(v) 31(g),29(g) 13. BD ( 1) C 2- C 3 1.98111 -0.65658 32(v),39(v),35(g),29(g) 37(g),34(g),79(v),49(v) 50(v),80(v) 14. BD ( 1) C 2- H 15 1.98368 -0.55296 31(v),35(v),49(v),69(v) 29(g),33(g) 15. BD ( 1) C 3- C 4 1.98049 -0.65848 42(v),38(g),89(v),34(v) 33(g),39(g),37(g),59(v) 60(v) 16. BD ( 2) C 3- C 4 1.67849 -0.28455 41(v),30(v),62(v),93(v) 17. BD ( 1) C 3- H 14 1.98338 -0.55213 38(v),29(v),59(v),79(v) 35(g),33(g) 18. BD ( 1) C 4- C 5 1.97477 -0.65218 40(g),43(v),35(g),37(v) 42(g),39(g),69(v),46(v) 70(v),110(v),99(v) 19. BD ( 1) C 4- H 13 1.98224 -0.55106 40(v),33(v),69(v),90(v) 38(g),35(g) 20. BD ( 1) C 5- C 6 1.97576 -0.65308 38(g),39(v),32(v),31(g) 42(g),44(v),110(v),43(g) 49(v),50(v),79(v) 21. BD ( 2) C 5- C 6 1.63979 -0.27821 30(v),36(v),45(v),52(v) 112(v),81(v),82(v),102(g) 22. BD ( 1) C 5- C 8 1.97708 -0.62463 31(v),47(v),38(g),35(v) 44(g),40(g),120(v),99(v) 79(v) 23. BD ( 1) C 6- H 7 1.98285 -0.55096 38(v),29(v),49(v),90(v) 40(g),31(g) 24. BD ( 1) C 8- C 9 1.98954 -0.69010 42(g),89(v),46(g),40(v) 47(g),48(g),90(v),132(v) 25. BD ( 2) C 8- C 9 1.95031 -0.32254 41(v),91(v) 26. BD ( 1) C 8- H 12 1.97930 -0.54648 48(v),38(v),120(v),89(v) 44(g),47(v) 27. BD ( 1) C 9- H 10 1.98625 -0.55249 42(v),110(v),44(g),46(v) 28. BD ( 1) C 9- H 11 1.98652 -0.55459 46(v),111(v),44(g) ------ non-Lewis ---------------------------------- 29. BD*( 1) C 1- C 2 0.01495 0.65142 30. BD*( 2) C 1- C 2 0.33045 0.07383 31. BD*( 1) C 1- C 6 0.01365 0.65387 32. BD*( 1) C 1- H 16 0.01194 0.56110 33. BD*( 1) C 2- C 3 0.01514 0.64702 34. BD*( 1) C 2- H 15 0.01194 0.56206 35. BD*( 1) C 3- C 4 0.01365 0.65842 36. BD*( 2) C 3- C 4 0.31184 0.07649 37. BD*( 1) C 3- H 14 0.01195 0.56110 38. BD*( 1) C 4- C 5 0.02331 0.64362 39. BD*( 1) C 4- H 13 0.01324 0.55666 40. BD*( 1) C 5- C 6 0.02028 0.64470 41. BD*( 2) C 5- C 6 0.36180 0.07553 42. BD*( 1) C 5- C 8 0.02536 0.55360 43. BD*( 1) C 6- H 7 0.01275 0.55314 44. BD*( 1) C 8- C 9 0.00696 0.73194 45. BD*( 2) C 8- C 9 0.05332 0.10323 46. BD*( 1) C 8- H 12 0.01470 0.54863 47. BD*( 1) C 9- H 10 0.00625 0.56317 48. BD*( 1) C 9- H 11 0.00995 0.55398 49. RY ( 1) C 1 0.00470 1.30233 50. RY ( 2) C 1 0.00251 0.75421 51. RY ( 3) C 1 0.00065 1.99158 52. RY ( 4) C 1 0.00044 0.73704 53. RY ( 5) C 1 0.00016 1.15644 54. RY ( 6) C 1 0.00011 2.36998 55. RY ( 7) C 1 0.00003 4.18866 56. RY ( 8) C 1 0.00000 2.18991 57. RY ( 9) C 1 0.00000 2.11564 58. RY (10) C 1 0.00000 2.06245 59. RY ( 1) C 2 0.00455 1.30521 60. RY ( 2) C 2 0.00228 0.74973 61. RY ( 3) C 2 0.00063 1.77461 62. RY ( 4) C 2 0.00055 0.94397 63. RY ( 5) C 2 0.00012 1.12770 64. RY ( 6) C 2 0.00011 2.36089 65. RY ( 7) C 2 0.00003 4.22566 66. RY ( 8) C 2 0.00000 2.18768 67. RY ( 9) C 2 0.00000 1.81518 68. RY (10) C 2 0.00000 2.35188 69. RY ( 1) C 3 0.00474 1.30148 70. RY ( 2) C 3 0.00251 0.75761 71. RY ( 3) C 3 0.00066 1.99140 72. RY ( 4) C 3 0.00042 0.74260 73. RY ( 5) C 3 0.00019 1.14311 74. RY ( 6) C 3 0.00011 2.36270 75. RY ( 7) C 3 0.00003 4.20978 76. RY ( 8) C 3 0.00000 2.19665 77. RY ( 9) C 3 0.00000 1.85829 78. RY (10) C 3 0.00000 2.30408 79. RY ( 1) C 4 0.00446 1.30773 80. RY ( 2) C 4 0.00233 0.83421 81. RY ( 3) C 4 0.00060 1.81842 82. RY ( 4) C 4 0.00045 0.90163 83. RY ( 5) C 4 0.00017 1.14083 84. RY ( 6) C 4 0.00008 2.38679 85. RY ( 7) C 4 0.00003 3.38492 86. RY ( 8) C 4 0.00002 2.97926 87. RY ( 9) C 4 0.00001 1.90932 88. RY (10) C 4 0.00000 2.37516 89. RY ( 1) C 5 0.00547 1.22687 90. RY ( 2) C 5 0.00451 1.33055 91. RY ( 3) C 5 0.00079 1.29495 92. RY ( 4) C 5 0.00064 1.87775 93. RY ( 5) C 5 0.00030 1.55991 94. RY ( 6) C 5 0.00015 1.38827 95. RY ( 7) C 5 0.00013 2.26388 96. RY ( 8) C 5 0.00006 3.81558 97. RY ( 9) C 5 0.00002 2.67680 98. RY (10) C 5 0.00000 2.37278 99. RY ( 1) C 6 0.00477 1.30852 100. RY ( 2) C 6 0.00213 0.82599 101. RY ( 3) C 6 0.00064 1.70593 102. RY ( 4) C 6 0.00052 0.99583 103. RY ( 5) C 6 0.00016 1.16900 104. RY ( 6) C 6 0.00008 2.29965 105. RY ( 7) C 6 0.00003 3.93539 106. RY ( 8) C 6 0.00001 1.85661 107. RY ( 9) C 6 0.00000 2.47543 108. RY (10) C 6 0.00000 2.42271 109. RY ( 1) H 7 0.00093 0.63824 110. RY ( 1) C 8 0.00524 1.21212 111. RY ( 2) C 8 0.00275 0.85458 112. RY ( 3) C 8 0.00086 1.32505 113. RY ( 4) C 8 0.00030 1.45594 114. RY ( 5) C 8 0.00009 1.75657 115. RY ( 6) C 8 0.00003 3.81480 116. RY ( 7) C 8 0.00002 1.65554 117. RY ( 8) C 8 0.00001 1.86027 118. RY ( 9) C 8 0.00000 2.62226 119. RY (10) C 8 0.00000 2.25083 120. RY ( 1) C 9 0.00337 1.16181 121. RY ( 2) C 9 0.00095 0.74055 122. RY ( 3) C 9 0.00036 0.70516 123. RY ( 4) C 9 0.00004 2.38115 124. RY ( 5) C 9 0.00001 1.66808 125. RY ( 6) C 9 0.00000 2.18900 126. RY ( 7) C 9 0.00000 2.33783 127. RY ( 8) C 9 0.00000 2.32922 128. RY ( 9) C 9 0.00000 2.06182 129. RY (10) C 9 0.00000 2.34776 130. RY ( 1) H 10 0.00048 0.66259 131. RY ( 1) H 11 0.00063 0.71685 132. RY ( 1) H 12 0.00108 0.66293 133. RY ( 1) H 13 0.00090 0.67426 134. RY ( 1) H 14 0.00071 0.62290 135. RY ( 1) H 15 0.00068 0.62255 136. RY ( 1) H 16 0.00071 0.62268 ------------------------------- Total Lewis 54.64231 ( 97.5756%) Valence non-Lewis 1.28342 ( 2.2918%) Rydberg non-Lewis 0.07426 ( 0.1326%) ------------------------------- Total unit 1 56.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND D 1 2 S 1 6 S 1 16 S 2 3 S 2 15 D 3 4 S 3 14 S 4 5 S 4 13 D 5 6 S 5 8 S 6 7 D 8 9 S 8 12 S 9 10 S 9 11 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2615654 words of 99932080 available 54 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 68 bonding pattern(s); 2 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 Reference 1: rho*=1.40039, f(w)=0.97703 converged after 87 iterations Reference 2: rho*=1.35769, f(w)=0.97638 converged after 85 iterations Multi-ref( 2): D(W)=0.03743, F(W)=0.34071 converged after 206 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.49290 1.40039 0.07452 0.97703 0.98568 0.98568 2 0.50710 1.35769 0.07159 0.97638 0.98556 0.98556 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 2 0 0 0 1 0 0 0 0 0 0 0 0 0 1 2. C 2 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 3. C 0 1 0 2 0 0 0 0 0 0 0 0 0 1 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 1 0 0 0 0 0 0 0 0 6. C 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 1 0 0 0 2 0 0 1 0 0 0 0 9. C 0 0 0 0 0 0 0 2 0 1 1 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 1 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 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 0 1 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* 36.60 2* 34.89 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6) 3 1.89 ( C 1- C 2), C 1- C 6, ( C 5- C 6), C 2 4 1.79 ( C 1- C 2), C 1- C 6, ( C 5- C 6), C 5 5 1.73 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 6 1.69 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 7 1.69 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 8 1.64 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 9 (2) 1.49 ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9 10 1.35 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9 11 1.26 ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 6 12 1.19 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 4 13 0.31 C 8- C 9, ( C 8- H 12), ( C 9- H 11), H 11 14 0.30 C 8- C 9, ( C 8- H 12), ( C 9- H 11), H 12 15 0.29 ( C 5- C 8), C 8- C 9, ( C 9- H 10), C 5 16 0.29 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 8- C 9, ( C 8- H 12), ( C 9- H 11), H 12 17 0.26 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 8- C 9, ( C 8- H 12), ( C 9- H 11), H 11 18 0.24 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 5- C 6), C 5- C 8, ( C 8- H 12), C 4 19 0.24 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 8), C 8- C 9, ( C 9- H 10), C 5 20 0.21 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6 21 0.21 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6 22 0.20 C 1- C 6, ( C 1- H 16), ( C 5- C 6), C 5 23 0.20 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- H 7), C 2 24 0.19 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 25 0.19 ( C 1- C 2), C 1- C 6, C 1- C 6, ( C 1- H 16), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5 26 0.19 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 14), C 4- C 5, ( C 5- C 6), C 1 27 0.19 ( C 2- C 3), C 3- C 4, ( C 4- H 13), C 2 28 0.19 C 3- C 4, ( C 3- H 14), ( C 4- C 5), C 5 29 0.19 ( C 1- C 2), C 1- C 6, C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 2 30 0.18 C 1- C 2, ( C 1- C 6), ( C 2- H 15), C 6 31 0.18 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 32 0.18 C 2- C 3, ( C 2- H 15), ( C 3- C 4), C 4 33 0.18 ( C 1- C 2), C 2- C 3, ( C 3- H 14), C 1 34 0.18 C 2- C 3, ( C 2- H 15), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 35 0.18 C 1- C 2, ( C 1- H 16), ( C 2- C 3), C 3 36 0.17 C 1- C 6, ( C 1- H 16), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 37 0.17 ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 2- H 15), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 4 38 0.17 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 6- H 7), C 4 39 0.16 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- H 14), ( C 5- C 6), C 5 40 0.15 ( C 4- C 5), C 5- C 8, ( C 8- H 12), C 4 41 0.14 ( C 5- C 8), C 8- C 9, ( C 9- H 10), H 10 42 0.14 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 8), C 8- C 9, ( C 9- H 10), H 10 43 0.13 ( C 5- C 8), ( C 8- C 9), C 8, C 9 44 0.13 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 8), ( C 8- C 9), C 8, C 9 45 0.11 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 46 0.11 ( C 4- C 5), ( C 4- H 13), C 4, H 13 47 0.11 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 6- H 7), H 7 48 0.10 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 4- H 13), ( C 5- C 6), C 4, H 13 49 0.10 C 3- C 4, ( C 3- H 14), ( C 4- C 5), H 14 50-134 5.95 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0296 1.4853 0.0000 0.0000 0.0000 1.4694 0.0000 0.0000 0.0000 c --- 1.4544 0.0000 0.0000 0.0000 1.4371 0.0000 0.0000 0.0000 i --- 0.0309 0.0000 0.0000 0.0000 0.0324 0.0000 0.0000 0.0000 2. C t 1.4853 0.0325 1.4646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4544 --- 1.4331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0309 --- 0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4646 0.0297 1.4889 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4331 --- 1.4575 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0315 --- 0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4889 0.0478 1.4320 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4575 --- 1.3879 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0315 --- 0.0441 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4320 0.0396 1.4521 0.0000 1.0351 0.0000 c 0.0000 0.0000 0.0000 1.3879 --- 1.4101 0.0000 0.9539 0.0000 i 0.0000 0.0000 0.0000 0.0441 --- 0.0420 0.0000 0.0812 0.0000 6. C t 1.4694 0.0000 0.0000 0.0000 1.4521 0.0464 0.9852 0.0000 0.0000 c 1.4371 0.0000 0.0000 0.0000 1.4101 --- 0.7460 0.0000 0.0000 i 0.0324 0.0000 0.0000 0.0000 0.0420 --- 0.2392 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9852 0.0074 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7460 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2392 --- 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 1.0351 0.0000 0.0000 0.0121 1.9594 c 0.0000 0.0000 0.0000 0.0000 0.9539 0.0000 0.0000 --- 1.9113 i 0.0000 0.0000 0.0000 0.0000 0.0812 0.0000 0.0000 --- 0.0481 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9594 0.0332 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9113 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0481 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9905 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7650 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2256 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9884 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7746 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2138 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9821 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7493 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2329 0.0000 13. H t 0.0000 0.0000 0.0000 0.9844 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7458 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2386 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2434 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 0.0000 0.0000 0.9856 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7422 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2434 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9859 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7430 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2429 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.9859 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7426 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2433 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.9844 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7458 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2386 0.0000 0.0000 0.0000 5. 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 6. 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 7. 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 8. C t 0.0000 0.0000 0.9821 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7493 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2329 0.0000 0.0000 0.0000 0.0000 9. C t 0.9905 0.9884 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7650 0.7746 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2256 0.2138 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0042 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 0.0057 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 0.0083 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 0.0077 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 0.0070 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 0.0070 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 0.0070 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 3.9403 3.6336 0.3067 2. C 3.9358 3.6304 0.3053 3. C 3.9394 3.6331 0.3063 4. C 3.9053 3.5911 0.3142 5. C 3.9193 3.7519 0.1673 6. C 3.9068 3.5932 0.3136 7. H 0.9852 0.7460 0.2392 8. C 3.9767 3.6145 0.3622 9. C 3.9384 3.4508 0.4875 10. H 0.9905 0.7650 0.2256 11. H 0.9884 0.7746 0.2138 12. H 0.9821 0.7493 0.2329 13. H 0.9844 0.7458 0.2386 14. H 0.9859 0.7426 0.2433 15. H 0.9859 0.7430 0.2429 16. H 0.9856 0.7422 0.2434 $NRTSTR STR ! Wgt = 36.60% BOND D 1 2 S 1 6 S 1 16 S 2 3 S 2 15 D 3 4 S 3 14 S 4 5 S 4 13 D 5 6 S 5 8 S 6 7 D 8 9 S 8 12 S 9 10 S 9 11 END END STR ! Wgt = 34.89% BOND S 1 2 D 1 6 S 1 16 D 2 3 S 2 15 S 3 4 S 3 14 D 4 5 S 4 13 S 5 6 S 5 8 S 6 7 D 8 9 S 8 12 S 9 10 S 9 11 END END $END Maximum scratch memory used by NBO was 2912471 words (22.22 MB) Maximum scratch memory used by G09NBO was 103900 words (0.79 MB) Read Unf file /scratch/webmo-13362/200505/Gau-16209.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Styrene NAtoms= 16 NBasis= 136 NBsUse= 136 ICharg= 0 Multip= 1 NE= 56 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= -309.499685100 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RM062X\6-31G(d)\C8H8\ZDANOVSKAIA\15-Jan-2018\0 \\#N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ Styrene\\0,1\C\C,1,1.391300045\C,2,1.394488435,1,119.5492003\C,3,1.388 748285,2,120.3203046,1,0.24922955,0\C,4,1.401019899,3,120.7469311,2,0. 30696926,0\C,1,1.391459654,2,120.0057601,3,-0.21826287,0\H,6,1.0872907 02,1,119.8392589,2,-179.9500204,0\C,5,1.474835804,6,119.1263002,1,-179 .2150514,0\C,8,1.333279867,5,126.4045612,6,166.3459572,0\H,9,1.0845841 86,8,121.0192091,5,179.9835147,0\H,9,1.086148118,8,122.3872322,5,-0.67 104915,0\H,8,1.089417609,5,114.9267229,6,-12.68954084,0\H,4,1.08604129 4,5,119.6923692,6,178.1773355,0\H,3,1.085869348,4,119.6894959,5,179.83 15437,0\H,2,1.085596241,1,120.2667394,6,-179.7932787,0\H,1,1.085797918 ,2,120.1768065,3,179.6748059,0\\Version=EM64L-G09RevD.01\State=1-A\HF= -309.4996851\RMSD=7.559e-09\Dipole=-0.0503066,-0.0043196,0.0153116\Qua drupole=2.4665784,-5.006874,2.5402955,0.3195223,-0.0194558,0.3414529\P G=C01 [X(C8H8)]\\@ YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 0 days 0 hours 2 minutes 15.7 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 15 14:59:51 2018.