Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/335225/Gau-4109.inp" -scrdir="/scratch/webmo-13362/335225/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4110. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 12-Feb-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------------- Benzyl chloride cation ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 4 A6 3 D5 0 Cl 8 B8 5 A7 4 D6 0 H 8 B9 5 A8 4 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.41106 B2 1.40583 B3 1.37967 B4 1.43666 B5 1.3768 B6 1.08485 B7 1.38846 B8 1.67682 B9 1.08809 B10 1.08624 B11 1.08471 B12 1.08663 B13 1.08481 A1 121.74874 A2 119.3498 A3 119.88157 A4 119.80952 A5 120.79585 A6 116.79229 A7 125.98429 A8 120.33109 A9 120.67801 A10 120.15325 A11 119.06394 A12 119.81795 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 0. D8 180. D9 180. D10 180. D11 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.411063 3 6 0 1.195469 0.000000 2.150805 4 6 0 2.403306 0.000000 1.484003 5 6 0 2.427881 0.000000 0.047553 6 6 0 1.194625 0.000000 -0.684432 7 1 0 1.213299 0.000000 -1.769120 8 6 0 3.677807 0.000000 -0.557013 9 17 0 3.973944 0.000000 -2.207481 10 1 0 4.581390 0.000000 0.049180 11 1 0 3.340006 0.000000 2.034012 12 1 0 1.165267 0.000000 3.235096 13 1 0 -0.949802 0.000000 1.938933 14 1 0 -0.941189 0.000000 -0.539416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411063 0.000000 3 C 2.460713 1.405832 0.000000 4 C 2.824561 2.404413 1.379673 0.000000 5 C 2.428346 2.784558 2.437725 1.436659 0.000000 6 C 1.376799 2.412100 2.835237 2.482543 1.434128 7 H 2.145200 3.403771 3.919966 3.463946 2.185294 8 C 3.719748 4.171281 3.673456 2.406262 1.388458 9 Cl 4.545899 5.374578 5.168615 4.011727 2.734134 10 H 4.581654 4.779525 3.985134 2.608211 2.153510 11 H 3.910607 3.397603 2.147715 1.086240 2.185862 12 H 3.438560 2.164474 1.084712 2.144544 3.428501 13 H 2.159071 1.086633 2.155708 3.383829 3.871183 14 H 1.084807 2.165688 3.435491 3.908948 3.419820 6 7 8 9 10 6 C 0.000000 7 H 1.084849 0.000000 8 C 2.486449 2.746453 0.000000 9 Cl 3.169273 2.795231 1.676825 0.000000 10 H 3.465308 3.827564 1.088086 2.336987 0.000000 11 H 3.463033 4.357373 2.612952 4.288606 2.341067 12 H 3.919638 5.004447 4.548950 6.124566 4.671184 13 H 3.388305 4.292863 5.257805 6.437082 5.845105 14 H 2.140732 2.480725 4.619030 5.190470 5.553857 11 12 13 14 11 H 0.000000 12 H 2.484369 0.000000 13 H 4.290862 2.480637 0.000000 14 H 4.995114 4.322511 2.478364 0.000000 Stoichiometry C7H6Cl(1+) Framework group CS[SG(C7H6Cl)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435304 -1.640357 0.000000 2 6 0 -2.556953 -0.784202 0.000000 3 6 0 -2.419627 0.614907 0.000000 4 6 0 -1.156739 1.170434 0.000000 5 6 0 0.000000 0.318410 0.000000 6 6 0 -0.166419 -1.106029 0.000000 7 1 0 0.707127 -1.749314 0.000000 8 6 0 1.238954 0.945155 0.000000 9 17 0 2.730585 0.179140 0.000000 10 1 0 1.305338 2.031214 0.000000 11 1 0 -1.025602 2.248729 0.000000 12 1 0 -3.299851 1.248788 0.000000 13 1 0 -3.552843 -1.218914 0.000000 14 1 0 -1.577586 -2.715793 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8830200 0.9999999 0.8300192 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 103 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 103 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 136 basis functions, 272 primitive gaussians, 136 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.0874892401 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 7.20D-04 NBF= 103 33 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 103 33 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') Virtual (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -730.261609399 A.U. after 16 cycles NFock= 16 Conv=0.81D-08 -V/T= 2.0056 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.76880 -10.49760 -10.41963 -10.41076 -10.40868 Alpha occ. eigenvalues -- -10.40569 -10.38647 -10.38585 -9.68504 -7.44876 Alpha occ. eigenvalues -- -7.44080 -7.43750 -1.10699 -1.05527 -0.97261 Alpha occ. eigenvalues -- -0.95031 -0.86791 -0.80691 -0.77739 -0.71777 Alpha occ. eigenvalues -- -0.68456 -0.66874 -0.62620 -0.62303 -0.61949 Alpha occ. eigenvalues -- -0.59630 -0.55404 -0.54896 -0.53920 -0.51185 Alpha occ. eigenvalues -- -0.46917 -0.45266 Alpha virt. eigenvalues -- -0.31990 -0.19331 -0.17355 -0.13763 -0.07675 Alpha virt. eigenvalues -- -0.06033 -0.03479 -0.01667 -0.00967 0.01650 Alpha virt. eigenvalues -- 0.02719 0.06505 0.11685 0.12319 0.13251 Alpha virt. eigenvalues -- 0.13961 0.19364 0.24862 0.26015 0.28510 Alpha virt. eigenvalues -- 0.30402 0.32279 0.32700 0.34524 0.36008 Alpha virt. eigenvalues -- 0.36491 0.38861 0.40150 0.41145 0.42357 Alpha virt. eigenvalues -- 0.43155 0.43733 0.44797 0.47882 0.50320 Alpha virt. eigenvalues -- 0.57354 0.58322 0.62460 0.63599 0.65198 Alpha virt. eigenvalues -- 0.65625 0.66992 0.67037 0.68073 0.70053 Alpha virt. eigenvalues -- 0.73698 0.73962 0.77249 0.79676 0.81148 Alpha virt. eigenvalues -- 0.82538 0.89172 0.92354 0.95189 0.98162 Alpha virt. eigenvalues -- 1.00078 1.04514 1.06781 1.12939 1.21591 Alpha virt. eigenvalues -- 1.23510 1.24285 1.25961 1.28016 1.29209 Alpha virt. eigenvalues -- 1.30108 1.52286 1.56193 1.58275 1.66355 Alpha virt. eigenvalues -- 1.69567 1.71884 1.74062 1.76290 1.77921 Alpha virt. eigenvalues -- 1.84679 1.86895 1.95290 1.95586 1.98563 Alpha virt. eigenvalues -- 2.01317 2.07696 2.10395 2.11519 2.16705 Alpha virt. eigenvalues -- 2.21341 2.37672 2.39711 2.43201 2.50765 Alpha virt. eigenvalues -- 2.53566 2.54156 2.60846 2.67750 2.88594 Alpha virt. eigenvalues -- 3.18899 3.82138 3.88175 3.91837 3.92874 Alpha virt. eigenvalues -- 4.10114 4.12114 4.19721 4.48921 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.76880 -10.49760 -10.41963 -10.41076 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0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 -0.00006 -0.00006 -0.00005 101 102 103 104 105 101 3PZ 0.11020 102 4XX 0.00000 0.00231 103 4YY 0.00000 -0.00052 0.00220 104 4ZZ 0.00000 0.00002 -0.00004 0.00102 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00164 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 -0.00010 0.00000 0.00000 -0.00007 110 2PX 0.00000 -0.00007 -0.00002 0.00000 -0.00016 111 2PY 0.00000 -0.00012 0.00001 0.00000 0.00001 112 2PZ -0.00084 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00218 -0.00033 -0.00017 0.00119 114 3PX 0.00000 0.00098 0.00082 -0.00072 0.00432 115 3PY 0.00000 0.00502 -0.00068 -0.00009 -0.00015 116 3PZ 0.02549 0.00000 0.00000 0.00000 0.00000 117 4S 0.00000 0.00006 0.00004 0.00040 0.00001 118 4PX 0.00000 -0.00064 0.00154 -0.00027 0.00043 119 4PY 0.00000 0.00312 -0.00169 0.00011 0.00029 120 4PZ 0.01987 0.00000 0.00000 0.00000 0.00000 121 5XX 0.00000 0.00027 -0.00007 -0.00006 0.00035 122 5YY 0.00000 -0.00004 0.00001 0.00000 -0.00001 123 5ZZ 0.00000 -0.00003 0.00000 0.00001 -0.00003 124 5XY 0.00000 0.00027 0.00000 -0.00004 0.00009 125 5XZ 0.00188 0.00000 0.00000 0.00000 0.00000 126 5YZ 0.00043 0.00000 0.00000 0.00000 0.00000 127 10 H 1S 0.00000 -0.00144 0.00769 -0.00072 0.00007 128 2S 0.00000 -0.00386 0.00553 -0.00054 0.00000 129 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00009 0.00010 0.00000 0.00000 131 12 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 13 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 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4XZ 0.00149 107 4YZ 0.00000 0.00036 108 9 Cl 1S 0.00000 0.00000 2.16098 109 2S 0.00000 0.00000 -0.16527 2.38962 110 2PX 0.00000 0.00000 0.00000 0.00000 2.08586 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ -0.00004 -0.00001 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 0.00059 -0.15573 0.00000 114 3PX 0.00000 0.00000 0.00000 0.00000 -0.08236 115 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PZ 0.00272 0.00052 0.00000 0.00000 0.00000 117 4S 0.00000 0.00000 0.00224 -0.07043 0.00000 118 4PX 0.00000 0.00000 0.00000 0.00000 -0.00730 119 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4PZ 0.00165 0.00027 0.00000 0.00000 0.00000 121 5XX 0.00000 0.00000 0.00006 -0.00462 0.00000 122 5YY 0.00000 0.00000 0.00006 -0.00400 0.00000 123 5ZZ 0.00000 0.00000 0.00006 -0.00403 0.00000 124 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 5XZ 0.00007 0.00006 0.00000 0.00000 0.00000 126 5YZ 0.00002 0.00001 0.00000 0.00000 0.00000 127 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00007 -0.00003 129 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 12 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 13 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 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PY 2.12399 112 2PZ 0.00000 2.11647 113 3S 0.00000 0.00000 1.27561 114 3PX 0.00000 0.00000 0.00000 0.80001 115 3PY -0.11591 0.00000 0.00000 0.00000 1.07011 116 3PZ 0.00000 -0.10967 0.00000 0.00000 0.00000 117 4S 0.00000 0.00000 0.42019 0.00000 0.00000 118 4PX 0.00000 0.00000 0.00000 0.14446 0.00000 119 4PY -0.01366 0.00000 0.00000 0.00000 0.28508 120 4PZ 0.00000 -0.01410 0.00000 0.00000 0.00000 121 5XX 0.00000 0.00000 -0.00543 0.00000 0.00000 122 5YY 0.00000 0.00000 -0.01312 0.00000 0.00000 123 5ZZ 0.00000 0.00000 -0.01213 0.00000 0.00000 124 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 10 H 1S 0.00000 0.00000 -0.00022 -0.00026 -0.00115 128 2S 0.00038 0.00000 -0.00154 0.00011 -0.01540 129 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 12 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 13 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 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 3PZ 1.01854 117 4S 0.00000 0.26761 118 4PX 0.00000 0.00000 0.08527 119 4PY 0.00000 0.00000 0.00000 0.20595 120 4PZ 0.29365 0.00000 0.00000 0.00000 0.22074 121 5XX 0.00000 -0.01108 0.00000 0.00000 0.00000 122 5YY 0.00000 -0.00232 0.00000 0.00000 0.00000 123 5ZZ 0.00000 0.00136 0.00000 0.00000 0.00000 124 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 10 H 1S 0.00000 -0.00016 -0.00002 -0.00834 0.00000 128 2S 0.00000 0.00318 0.00471 -0.02644 0.00000 129 11 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 130 2S 0.00000 0.00001 0.00005 -0.00001 0.00000 131 12 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 13 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 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00001 0.00000 121 122 123 124 125 121 5XX 0.00663 122 5YY -0.00029 0.00193 123 5ZZ -0.00051 0.00035 0.00182 124 5XY 0.00000 0.00000 0.00000 0.00423 125 5XZ 0.00000 0.00000 0.00000 0.00000 0.00274 126 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 10 H 1S -0.00003 0.00005 0.00000 0.00004 0.00000 128 2S -0.00047 0.00035 0.00006 -0.00006 0.00000 129 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 12 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 13 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 14 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 5YZ 0.00059 127 10 H 1S 0.00000 0.21044 128 2S 0.00000 0.07596 0.08437 129 11 H 1S 0.00000 0.00000 0.00064 0.21328 130 2S 0.00000 0.00064 0.00428 0.08876 0.10204 131 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00069 132 2S 0.00000 0.00000 -0.00001 -0.00069 -0.00259 133 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 -0.00012 135 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00001 131 132 133 134 135 131 12 H 1S 0.21217 132 2S 0.08706 0.09486 133 13 H 1S -0.00001 -0.00070 0.21315 134 2S -0.00068 -0.00264 0.08602 0.09353 135 14 H 1S 0.00000 0.00000 -0.00001 -0.00068 0.21233 136 2S 0.00000 -0.00010 -0.00070 -0.00263 0.08706 136 136 2S 0.09471 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71677 3 2PX 0.75737 4 2PY 0.77629 5 2PZ 0.54758 6 3S 0.52196 7 3PX 0.14774 8 3PY 0.25594 9 3PZ 0.39078 10 4XX 0.00084 11 4YY 0.01508 12 4ZZ -0.02404 13 4XY 0.01181 14 4XZ 0.00388 15 4YZ 0.00257 16 2 C 1S 1.99201 17 2S 0.73421 18 2PX 0.78781 19 2PY 0.77824 20 2PZ 0.45823 21 3S 0.54502 22 3PX 0.25540 23 3PY 0.18068 24 3PZ 0.33297 25 4XX 0.01180 26 4YY 0.00240 27 4ZZ -0.02433 28 4XY 0.01312 29 4XZ 0.00280 30 4YZ 0.00536 31 3 C 1S 1.99189 32 2S 0.71605 33 2PX 0.77235 34 2PY 0.75946 35 2PZ 0.55295 36 3S 0.51835 37 3PX 0.22046 38 3PY 0.18095 39 3PZ 0.39302 40 4XX 0.00931 41 4YY 0.00447 42 4ZZ -0.02401 43 4XY 0.01392 44 4XZ 0.00320 45 4YZ 0.00312 46 4 C 1S 1.99197 47 2S 0.72723 48 2PX 0.76879 49 2PY 0.77219 50 2PZ 0.50092 51 3S 0.52954 52 3PX 0.20062 53 3PY 0.25763 54 3PZ 0.36585 55 4XX 0.00136 56 4YY 0.01476 57 4ZZ -0.02453 58 4XY 0.01176 59 4XZ 0.00633 60 4YZ 0.00197 61 5 C 1S 1.99186 62 2S 0.71788 63 2PX 0.74737 64 2PY 0.76641 65 2PZ 0.59206 66 3S 0.43065 67 3PX 0.07461 68 3PY 0.08094 69 3PZ 0.39294 70 4XX 0.00278 71 4YY 0.00348 72 4ZZ -0.02331 73 4XY 0.01455 74 4XZ 0.00361 75 4YZ 0.00621 76 6 C 1S 1.99196 77 2S 0.72436 78 2PX 0.79343 79 2PY 0.74954 80 2PZ 0.50915 81 3S 0.52634 82 3PX 0.24507 83 3PY 0.20957 84 3PZ 0.36176 85 4XX 0.01002 86 4YY 0.00491 87 4ZZ -0.02444 88 4XY 0.01306 89 4XZ 0.00402 90 4YZ 0.00395 91 7 H 1S 0.52286 92 2S 0.25687 93 8 C 1S 1.99203 94 2S 0.74653 95 2PX 0.71140 96 2PY 0.78547 97 2PZ 0.44330 98 3S 0.65318 99 3PX 0.21734 100 3PY 0.35245 101 3PZ 0.34178 102 4XX 0.01255 103 4YY 0.01671 104 4ZZ -0.02610 105 4XY 0.01308 106 4XZ 0.00981 107 4YZ 0.00198 108 9 Cl 1S 1.99865 109 2S 1.98801 110 2PX 1.98911 111 2PY 1.99201 112 2PZ 1.99172 113 3S 1.49340 114 3PX 1.05067 115 3PY 1.29931 116 3PZ 1.23896 117 4S 0.49289 118 4PX 0.23486 119 4PY 0.46278 120 4PZ 0.51925 121 5XX 0.00762 122 5YY -0.01708 123 5ZZ -0.01805 124 5XY 0.01342 125 5XZ 0.00654 126 5YZ 0.00143 127 10 H 1S 0.51604 128 2S 0.20726 129 11 H 1S 0.52402 130 2S 0.26097 131 12 H 1S 0.52248 132 2S 0.25889 133 13 H 1S 0.52326 134 2S 0.25018 135 14 H 1S 0.52276 136 2S 0.25864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.851081 0.504993 -0.028771 -0.038170 -0.020436 0.534391 2 C 0.504993 4.845382 0.515673 -0.033185 -0.028078 -0.033504 3 C -0.028771 0.515673 4.833094 0.543186 -0.024943 -0.035677 4 C -0.038170 -0.033185 0.543186 4.946566 0.451492 -0.046000 5 C -0.020436 -0.028078 -0.024943 0.451492 4.751136 0.480197 6 C 0.534391 -0.033504 -0.035677 -0.046000 0.480197 4.937846 7 H -0.031715 0.004032 0.000085 0.004028 -0.037178 0.363839 8 C 0.008919 0.000020 0.006154 -0.037053 0.382955 -0.057942 9 Cl 0.000679 -0.000005 -0.000133 0.003809 -0.074550 -0.001248 10 H -0.000093 0.000002 0.000122 -0.003350 -0.040285 0.003885 11 H 0.000094 0.004044 -0.029072 0.362521 -0.044900 0.003849 12 H 0.003546 -0.033505 0.367177 -0.032339 0.003151 0.000479 13 H -0.034959 0.363799 -0.034906 0.004334 0.000466 0.004287 14 H 0.366920 -0.033968 0.003506 0.000550 0.003002 -0.031688 7 8 9 10 11 12 1 C -0.031715 0.008919 0.000679 -0.000093 0.000094 0.003546 2 C 0.004032 0.000020 -0.000005 0.000002 0.004044 -0.033505 3 C 0.000085 0.006154 -0.000133 0.000122 -0.029072 0.367177 4 C 0.004028 -0.037053 0.003809 -0.003350 0.362521 -0.032339 5 C -0.037178 0.382955 -0.074550 -0.040285 -0.044900 0.003151 6 C 0.363839 -0.057942 -0.001248 0.003885 0.003849 0.000479 7 H 0.484976 -0.010707 0.006308 0.000058 -0.000088 0.000010 8 C -0.010707 5.324737 0.304710 0.355860 -0.005823 -0.000172 9 Cl 0.006308 0.304710 16.550987 -0.045165 0.000063 0.000002 10 H 0.000058 0.355860 -0.045165 0.446718 0.005557 -0.000009 11 H -0.000088 -0.005823 0.000063 0.005557 0.492840 -0.003977 12 H 0.000010 -0.000172 0.000002 -0.000009 -0.003977 0.481145 13 H -0.000120 0.000002 0.000000 0.000000 -0.000126 -0.004029 14 H -0.003801 -0.000170 0.000007 0.000002 0.000011 -0.000107 13 14 1 C -0.034959 0.366920 2 C 0.363799 -0.033968 3 C -0.034906 0.003506 4 C 0.004334 0.000550 5 C 0.000466 0.003002 6 C 0.004287 -0.031688 7 H -0.000120 -0.003801 8 C 0.000002 -0.000170 9 Cl 0.000000 0.000007 10 H 0.000000 0.000002 11 H -0.000126 0.000011 12 H -0.004029 -0.000107 13 H 0.478719 -0.004021 14 H -0.004021 0.481161 Mulliken charges: 1 1 C -0.116478 2 C -0.075701 3 C -0.115495 4 C -0.126390 5 C 0.197971 6 C -0.122715 7 H 0.220274 8 C -0.271488 9 Cl 0.254536 10 H 0.276698 11 H 0.215006 12 H 0.218629 13 H 0.226556 14 H 0.218598 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.102120 2 C 0.150855 3 C 0.103134 4 C 0.088616 5 C 0.197971 6 C 0.097559 8 C 0.005210 9 Cl 0.254536 Electronic spatial extent (au): = 1252.4834 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7696 Y= 0.6939 Z= 0.0000 Tot= 1.9008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3342 YY= -36.1551 ZZ= -52.6390 XY= 3.4676 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.7086 YY= 1.8877 ZZ= -14.5962 XY= 3.4676 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.0969 YYY= 0.8959 ZZZ= 0.0000 XYY= -5.0494 XXY= -4.5134 XXZ= 0.0000 XZZ= 7.8394 YZZ= 0.8463 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -932.0595 YYYY= -278.1722 ZZZZ= -53.0228 XXXY= -56.6033 XXXZ= 0.0000 YYYX= -47.1015 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -215.5186 XXZZ= -215.6950 YYZZ= -71.8108 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -22.4780 N-N= 3.790874892401D+02 E-N=-2.463826942486D+03 KE= 7.261741323099D+02 Symmetry A' KE= 6.741512545913D+02 Symmetry A" KE= 5.202287771865D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.768797 136.907038 2 O -10.497603 15.884373 3 O -10.419630 15.879711 4 O -10.410763 15.881168 5 O -10.408685 15.881489 6 O -10.405693 15.880782 7 O -10.386473 15.880275 8 O -10.385847 15.880138 9 O -9.685042 21.547962 10 O -7.448764 20.529602 11 O -7.440800 20.553901 12 O -7.437500 20.553785 13 O -1.106994 2.327829 14 O -1.055274 1.757088 15 O -0.972607 1.841904 16 O -0.950314 1.639342 17 O -0.867906 1.815641 18 O -0.806912 1.446281 19 O -0.777393 1.668389 20 O -0.717771 1.134778 21 O -0.684561 1.501725 22 O -0.668740 1.658643 23 O -0.626198 1.356829 24 O -0.623027 1.504487 25 O -0.619494 1.430531 26 O -0.596298 1.327422 27 O -0.554040 1.480284 28 O -0.548962 1.537677 29 O -0.539195 1.439065 30 O -0.511853 2.366489 31 O -0.469168 1.445979 32 O -0.452657 1.146460 33 V -0.319901 1.498595 34 V -0.193312 1.379443 35 V -0.173552 1.540473 36 V -0.137628 2.422726 37 V -0.076752 1.002799 38 V -0.060330 1.040683 39 V -0.034791 1.734801 40 V -0.016668 1.127214 41 V -0.009671 1.210205 42 V 0.016499 1.278871 43 V 0.027192 1.344216 44 V 0.065052 1.803942 45 V 0.116849 1.501352 46 V 0.123189 1.693457 47 V 0.132507 1.529786 48 V 0.139607 1.658349 49 V 0.193642 2.002728 50 V 0.248621 2.445497 51 V 0.260155 2.473435 52 V 0.285101 2.366124 53 V 0.304015 2.349095 54 V 0.322790 2.408776 55 V 0.326998 2.052263 56 V 0.345240 1.914460 57 V 0.360083 2.276335 58 V 0.364913 2.085486 59 V 0.388614 1.882499 60 V 0.401499 2.335714 61 V 0.411453 2.026855 62 V 0.423572 2.235859 63 V 0.431547 1.993222 64 V 0.437327 2.102905 65 V 0.447969 2.123286 66 V 0.478818 2.191585 67 V 0.503200 2.229779 68 V 0.573542 2.189483 69 V 0.583223 2.741983 70 V 0.624596 2.499613 71 V 0.635992 2.623960 72 V 0.651980 2.577031 73 V 0.656254 2.737226 74 V 0.669917 2.554191 75 V 0.670365 2.494812 76 V 0.680725 2.638984 77 V 0.700525 2.472522 78 V 0.736983 2.534427 79 V 0.739623 2.506760 80 V 0.772492 2.573153 81 V 0.796764 2.516366 82 V 0.811477 2.525267 83 V 0.825379 2.328789 84 V 0.891725 2.444397 85 V 0.923537 2.336591 86 V 0.951888 2.530232 87 V 0.981619 2.415425 88 V 1.000784 2.501525 89 V 1.045140 2.391462 90 V 1.067806 2.511218 91 V 1.129394 2.535690 92 V 1.215910 2.638618 93 V 1.235103 2.606188 94 V 1.242851 2.559072 95 V 1.259613 2.641542 96 V 1.280163 2.679617 97 V 1.292095 2.674554 98 V 1.301079 2.685517 99 V 1.522864 3.007891 100 V 1.561931 3.022390 101 V 1.582755 3.227125 102 V 1.663550 3.244884 103 V 1.695668 3.065244 104 V 1.718844 3.110049 105 V 1.740623 3.429293 106 V 1.762903 3.472201 107 V 1.779210 3.541885 108 V 1.846794 3.580434 109 V 1.868952 3.579728 110 V 1.952896 3.567768 111 V 1.955860 3.353917 112 V 1.985635 3.713329 113 V 2.013173 3.424324 114 V 2.076964 3.540965 115 V 2.103954 4.047738 116 V 2.115186 3.566275 117 V 2.167052 3.873321 118 V 2.213412 3.705740 119 V 2.376720 4.208397 120 V 2.397115 4.098472 121 V 2.432012 3.913198 122 V 2.507654 4.370115 123 V 2.535662 4.544863 124 V 2.541564 4.497907 125 V 2.608457 4.605475 126 V 2.677500 4.605961 127 V 2.885944 5.000273 128 V 3.188991 5.210871 129 V 3.821380 10.765257 130 V 3.881752 10.221515 131 V 3.918370 10.253374 132 V 3.928745 10.297403 133 V 4.101141 13.273797 134 V 4.121136 10.129745 135 V 4.197205 10.800483 136 V 4.489207 10.438327 Total kinetic energy from orbitals= 7.261741323099D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: Benzyl chloride cation Storage needed: 56226 in NPA, 74607 in NBO ( 33553340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99911 -10.24167 2 C 1 S Val( 2S) 0.98086 -0.37085 3 C 1 S Ryd( 3S) 0.00072 1.03432 4 C 1 S Ryd( 4S) 0.00003 3.79584 5 C 1 px Val( 2p) 1.05421 -0.22641 6 C 1 px Ryd( 3p) 0.00486 0.52527 7 C 1 py Val( 2p) 1.22422 -0.24868 8 C 1 py Ryd( 3p) 0.00590 0.93964 9 C 1 pz Val( 2p) 0.95533 -0.29065 10 C 1 pz Ryd( 3p) 0.00031 0.44348 11 C 1 dxy Ryd( 3d) 0.00071 2.20142 12 C 1 dxz Ryd( 3d) 0.00033 1.75259 13 C 1 dyz Ryd( 3d) 0.00049 1.60472 14 C 1 dx2y2 Ryd( 3d) 0.00080 2.18300 15 C 1 dz2 Ryd( 3d) 0.00043 2.09033 16 C 2 S Cor( 1S) 1.99914 -10.26544 17 C 2 S Val( 2S) 0.99810 -0.39072 18 C 2 S Ryd( 3S) 0.00050 1.01520 19 C 2 S Ryd( 4S) 0.00003 3.81219 20 C 2 px Val( 2p) 1.19041 -0.24754 21 C 2 px Ryd( 3p) 0.00541 0.87411 22 C 2 py Val( 2p) 1.07413 -0.22826 23 C 2 py Ryd( 3p) 0.00424 0.59329 24 C 2 pz Val( 2p) 0.78907 -0.29380 25 C 2 pz Ryd( 3p) 0.00017 0.44006 26 C 2 dxy Ryd( 3d) 0.00084 2.17067 27 C 2 dxz Ryd( 3d) 0.00043 1.60479 28 C 2 dyz Ryd( 3d) 0.00054 1.71029 29 C 2 dx2y2 Ryd( 3d) 0.00082 2.17177 30 C 2 dz2 Ryd( 3d) 0.00044 2.05908 31 C 3 S Cor( 1S) 1.99910 -10.24056 32 C 3 S Val( 2S) 0.97963 -0.37025 33 C 3 S Ryd( 3S) 0.00073 1.03125 34 C 3 S Ryd( 4S) 0.00003 3.79872 35 C 3 px Val( 2p) 1.16845 -0.24096 36 C 3 px Ryd( 3p) 0.00553 0.79300 37 C 3 py Val( 2p) 1.11145 -0.23593 38 C 3 py Ryd( 3p) 0.00531 0.66829 39 C 3 pz Val( 2p) 0.96472 -0.29103 40 C 3 pz Ryd( 3p) 0.00037 0.44281 41 C 3 dxy Ryd( 3d) 0.00080 2.18161 42 C 3 dxz Ryd( 3d) 0.00047 1.66186 43 C 3 dyz Ryd( 3d) 0.00033 1.69629 44 C 3 dx2y2 Ryd( 3d) 0.00071 2.20313 45 C 3 dz2 Ryd( 3d) 0.00042 2.09644 46 C 4 S Cor( 1S) 1.99907 -10.26439 47 C 4 S Val( 2S) 0.97580 -0.38106 48 C 4 S Ryd( 3S) 0.00060 1.00565 49 C 4 S Ryd( 4S) 0.00004 3.83740 50 C 4 px Val( 2p) 1.04263 -0.23502 51 C 4 px Ryd( 3p) 0.00407 0.55218 52 C 4 py Val( 2p) 1.20215 -0.25809 53 C 4 py Ryd( 3p) 0.00511 0.93802 54 C 4 pz Val( 2p) 0.85789 -0.30310 55 C 4 pz Ryd( 3p) 0.00041 0.43076 56 C 4 dxy Ryd( 3d) 0.00073 2.18433 57 C 4 dxz Ryd( 3d) 0.00059 1.72908 58 C 4 dyz Ryd( 3d) 0.00032 1.59315 59 C 4 dx2y2 Ryd( 3d) 0.00085 2.19113 60 C 4 dz2 Ryd( 3d) 0.00044 2.09382 61 C 5 S Cor( 1S) 1.99894 -10.26823 62 C 5 S Val( 2S) 0.90096 -0.36769 63 C 5 S Ryd( 3S) 0.00097 0.76947 64 C 5 S Ryd( 4S) 0.00008 4.00509 65 C 5 px Val( 2p) 1.09496 -0.28610 66 C 5 px Ryd( 3p) 0.00639 0.90253 67 C 5 py Val( 2p) 1.11854 -0.27811 68 C 5 py Ryd( 3p) 0.00442 0.90797 69 C 5 pz Val( 2p) 1.03624 -0.31810 70 C 5 pz Ryd( 3p) 0.00053 0.48712 71 C 5 dxy Ryd( 3d) 0.00077 2.28132 72 C 5 dxz Ryd( 3d) 0.00037 1.69514 73 C 5 dyz Ryd( 3d) 0.00065 1.69796 74 C 5 dx2y2 Ryd( 3d) 0.00065 2.24171 75 C 5 dz2 Ryd( 3d) 0.00036 2.10757 76 C 6 S Cor( 1S) 1.99907 -10.25829 77 C 6 S Val( 2S) 0.97385 -0.37493 78 C 6 S Ryd( 3S) 0.00064 1.01103 79 C 6 S Ryd( 4S) 0.00004 3.83960 80 C 6 px Val( 2p) 1.17758 -0.25361 81 C 6 px Ryd( 3p) 0.00529 0.81208 82 C 6 py Val( 2p) 1.07662 -0.23204 83 C 6 py Ryd( 3p) 0.00433 0.67379 84 C 6 pz Val( 2p) 0.86538 -0.29913 85 C 6 pz Ryd( 3p) 0.00049 0.43676 86 C 6 dxy Ryd( 3d) 0.00081 2.18945 87 C 6 dxz Ryd( 3d) 0.00054 1.65183 88 C 6 dyz Ryd( 3d) 0.00032 1.68228 89 C 6 dx2y2 Ryd( 3d) 0.00074 2.19463 90 C 6 dz2 Ryd( 3d) 0.00043 2.10571 91 H 7 S Val( 1S) 0.72351 -0.07200 92 H 7 S Ryd( 2S) 0.00118 0.41234 93 C 8 S Cor( 1S) 1.99886 -10.37702 94 C 8 S Val( 2S) 1.06242 -0.51209 95 C 8 S Ryd( 3S) 0.00123 0.74739 96 C 8 S Ryd( 4S) 0.00010 3.86693 97 C 8 px Val( 2p) 0.97137 -0.34602 98 C 8 px Ryd( 3p) 0.00708 0.46101 99 C 8 py Val( 2p) 1.19016 -0.33148 100 C 8 py Ryd( 3p) 0.00546 0.67654 101 C 8 pz Val( 2p) 0.77308 -0.36765 102 C 8 pz Ryd( 3p) 0.00092 0.37844 103 C 8 dxy Ryd( 3d) 0.00160 1.98920 104 C 8 dxz Ryd( 3d) 0.00144 1.60170 105 C 8 dyz Ryd( 3d) 0.00048 1.47912 106 C 8 dx2y2 Ryd( 3d) 0.00175 2.04097 107 C 8 dz2 Ryd( 3d) 0.00088 1.87754 108 Cl 9 S Cor( 1S) 2.00000 -100.35823 109 Cl 9 S Cor( 2S) 1.99971 -10.77871 110 Cl 9 S Val( 3S) 1.82427 -1.19184 111 Cl 9 S Ryd( 4S) 0.00397 0.40289 112 Cl 9 S Ryd( 5S) 0.00000 4.02997 113 Cl 9 px Cor( 2p) 1.99991 -7.44070 114 Cl 9 px Val( 3p) 1.36625 -0.47917 115 Cl 9 px Ryd( 4p) 0.00377 0.28238 116 Cl 9 py Cor( 2p) 1.99996 -7.43517 117 Cl 9 py Val( 3p) 1.80888 -0.50742 118 Cl 9 py Ryd( 4p) 0.00292 0.30755 119 Cl 9 pz Cor( 2p) 1.99997 -7.43667 120 Cl 9 pz Val( 3p) 1.74305 -0.51466 121 Cl 9 pz Ryd( 4p) 0.00141 0.29257 122 Cl 9 dxy Ryd( 3d) 0.00374 0.87998 123 Cl 9 dxz Ryd( 3d) 0.00277 0.70108 124 Cl 9 dyz Ryd( 3d) 0.00059 0.67161 125 Cl 9 dx2y2 Ryd( 3d) 0.00293 0.91496 126 Cl 9 dz2 Ryd( 3d) 0.00154 0.75778 127 H 10 S Val( 1S) 0.71462 -0.10036 128 H 10 S Ryd( 2S) 0.00201 0.39481 129 H 11 S Val( 1S) 0.72872 -0.07870 130 H 11 S Ryd( 2S) 0.00089 0.40011 131 H 12 S Val( 1S) 0.71539 -0.05010 132 H 12 S Ryd( 2S) 0.00063 0.40433 133 H 13 S Val( 1S) 0.72089 -0.05807 134 H 13 S Ryd( 2S) 0.00065 0.40242 135 H 14 S Val( 1S) 0.71611 -0.04971 136 H 14 S Ryd( 2S) 0.00063 0.40506 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.22831 1.99911 4.21461 0.01459 6.22831 C 2 -0.06426 1.99914 4.05170 0.01341 6.06426 C 3 -0.23804 1.99910 4.22425 0.01469 6.23804 C 4 -0.09070 1.99907 4.07847 0.01316 6.09070 C 5 -0.16484 1.99894 4.15070 0.01519 6.16484 C 6 -0.10614 1.99907 4.09343 0.01364 6.10614 H 7 0.27531 0.00000 0.72351 0.00118 0.72469 C 8 -0.01683 1.99886 3.99702 0.02095 6.01683 Cl 9 0.23435 9.99955 6.74244 0.02366 16.76565 H 10 0.28337 0.00000 0.71462 0.00201 0.71663 H 11 0.27039 0.00000 0.72872 0.00089 0.72961 H 12 0.28398 0.00000 0.71539 0.00063 0.71602 H 13 0.27847 0.00000 0.72089 0.00065 0.72153 H 14 0.28326 0.00000 0.71611 0.00063 0.71674 ======================================================================= * Total * 1.00000 23.99284 39.87189 0.13527 64.00000 Natural Population -------------------------------------------------------- Core 23.99284 ( 99.9702% of 24) Valence 39.87189 ( 99.6797% of 40) Natural Minimal Basis 63.86473 ( 99.7886% of 64) Natural Rydberg Basis 0.13527 ( 0.2114% of 64) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.98)2p( 3.23)3p( 0.01) C 2 [core]2S( 1.00)2p( 3.05)3p( 0.01) C 3 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 4 [core]2S( 0.98)2p( 3.10)3p( 0.01) C 5 [core]2S( 0.90)2p( 3.25)3p( 0.01) C 6 [core]2S( 0.97)2p( 3.12)3p( 0.01) H 7 1S( 0.72) C 8 [core]2S( 1.06)2p( 2.93)3p( 0.01)3d( 0.01) Cl 9 [core]3S( 1.82)3p( 4.92)3d( 0.01)4p( 0.01) H 10 1S( 0.71) H 11 1S( 0.73) H 12 1S( 0.72) H 13 1S( 0.72) H 14 1S( 0.72) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 60.64630 3.35370 12 15 0 5 3 4 0.55 2(2) 1.90 60.64630 3.35370 12 15 0 5 3 4 0.55 3(1) 1.80 60.64630 3.35370 12 15 0 5 3 4 0.55 4(2) 1.80 60.64630 3.35370 12 15 0 5 3 4 0.55 5(1) 1.70 60.40129 3.59871 12 14 0 6 3 4 0.55 6(2) 1.70 60.40129 3.59871 12 14 0 6 3 4 0.55 7(1) 1.60 61.77082 2.22918 12 16 0 4 1 4 0.44 8(2) 1.60 61.77082 2.22918 12 16 0 4 1 4 0.44 9(1) 1.50 62.18788 1.81212 12 17 0 3 0 4 0.52 10(2) 1.50 62.32489 1.67511 12 17 0 3 0 4 0.38 11(3) 1.50 62.18788 1.81212 12 17 0 3 0 4 0.52 12(4) 1.50 62.32489 1.67511 12 17 0 3 0 4 0.38 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 8 -------------------------------------------------------- Core 23.99285 ( 99.970% of 24) Valence Lewis 38.33204 ( 95.830% of 40) ================== ============================ Total Lewis 62.32489 ( 97.383% of 64) ----------------------------------------------------- Valence non-Lewis 1.58803 ( 2.481% of 64) Rydberg non-Lewis 0.08707 ( 0.136% of 64) ================== ============================ Total non-Lewis 1.67511 ( 2.617% of 64) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98342) BD ( 1) C 1 - C 2 ( 50.04%) 0.7074* C 1 s( 33.68%)p 1.97( 66.27%)d 0.00( 0.05%) -0.0001 0.5803 -0.0075 0.0003 -0.6544 -0.0331 0.4827 -0.0190 0.0000 0.0000 -0.0177 0.0000 0.0000 0.0013 -0.0117 ( 49.96%) 0.7068* C 2 s( 34.75%)p 1.88( 65.20%)d 0.00( 0.04%) -0.0001 0.5895 -0.0075 0.0007 0.6385 -0.0095 -0.4930 -0.0349 0.0000 0.0000 -0.0162 0.0000 0.0000 0.0072 -0.0114 2. (1.98283) BD ( 1) C 1 - C 6 ( 49.52%) 0.7037* C 1 s( 35.02%)p 1.85( 64.93%)d 0.00( 0.04%) 0.0000 0.5917 -0.0115 0.0005 0.7463 0.0292 0.3015 -0.0253 0.0000 0.0000 0.0148 0.0000 0.0000 0.0094 -0.0114 ( 50.48%) 0.7105* C 6 s( 36.32%)p 1.75( 63.64%)d 0.00( 0.04%) 0.0000 0.6026 -0.0116 0.0004 -0.7301 0.0000 -0.3194 -0.0370 0.0000 0.0000 0.0092 0.0000 0.0000 0.0142 -0.0107 3. (1.65334) BD ( 2) C 1 - C 6 ( 53.04%) 0.7283* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0083 0.0000 0.0114 0.0211 0.0000 0.0000 ( 46.96%) 0.6853* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0046 0.0000 -0.0247 0.0017 0.0000 0.0000 4. (1.98067) BD ( 1) C 1 - H 14 ( 64.21%) 0.8013* C 1 s( 31.27%)p 2.20( 68.68%)d 0.00( 0.05%) 0.0003 -0.5590 -0.0145 0.0005 0.1108 -0.0027 0.8211 -0.0193 0.0000 0.0000 -0.0046 0.0000 0.0000 0.0172 0.0118 ( 35.79%) 0.5983* H 14 s(100.00%) -1.0000 -0.0018 5. (1.98333) BD ( 1) C 2 - C 3 ( 49.91%) 0.7064* C 2 s( 34.96%)p 1.86( 65.00%)d 0.00( 0.04%) 0.0000 -0.5912 0.0079 -0.0007 -0.0740 0.0319 -0.8020 -0.0171 0.0000 0.0000 -0.0061 0.0000 0.0000 0.0166 0.0113 ( 50.09%) 0.7078* C 3 s( 33.85%)p 1.95( 66.11%)d 0.00( 0.04%) 0.0001 -0.5817 0.0075 -0.0004 0.0945 0.0366 0.8066 0.0114 0.0000 0.0000 0.0002 0.0000 0.0000 0.0176 0.0116 6. (1.98282) BD ( 1) C 2 - H 13 ( 63.96%) 0.7997* C 2 s( 30.25%)p 2.30( 69.70%)d 0.00( 0.05%) 0.0003 -0.5499 -0.0121 0.0011 0.7648 -0.0172 0.3341 -0.0076 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0133 0.0121 ( 36.04%) 0.6003* H 13 s(100.00%) -1.0000 -0.0017 7. (1.98223) BD ( 1) C 3 - C 4 ( 49.50%) 0.7035* C 3 s( 34.76%)p 1.88( 65.20%)d 0.00( 0.04%) 0.0000 0.5895 -0.0120 0.0002 0.7320 0.0022 0.3386 0.0386 0.0000 0.0000 0.0103 0.0000 0.0000 0.0143 -0.0115 ( 50.50%) 0.7107* C 4 s( 36.30%)p 1.75( 63.66%)d 0.00( 0.04%) 0.0000 0.6024 -0.0114 0.0005 -0.7346 -0.0267 -0.3092 0.0257 0.0000 0.0000 0.0144 0.0000 0.0000 0.0085 -0.0108 8. (1.63739) BD ( 2) C 3 - C 4 ( 53.69%) 0.7327* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0078 0.0000 0.0228 -0.0069 0.0000 0.0000 ( 46.31%) 0.6805* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0038 0.0000 -0.0159 -0.0186 0.0000 0.0000 9. (1.98020) BD ( 1) C 3 - H 12 ( 64.24%) 0.8015* C 3 s( 31.37%)p 2.19( 68.58%)d 0.00( 0.04%) 0.0003 -0.5599 -0.0149 0.0004 0.6731 -0.0157 -0.4820 0.0119 0.0000 0.0000 0.0168 0.0000 0.0000 -0.0055 0.0117 ( 35.76%) 0.5980* H 12 s(100.00%) -1.0000 -0.0017 10. (1.96969) BD ( 1) C 4 - C 5 ( 47.76%) 0.6911* C 4 s( 32.78%)p 2.05( 67.17%)d 0.00( 0.05%) 0.0001 0.5726 -0.0044 0.0017 0.6686 0.0155 -0.4735 0.0115 0.0000 0.0000 -0.0178 0.0000 0.0000 0.0034 -0.0124 ( 52.24%) 0.7228* C 5 s( 32.85%)p 2.04( 67.12%)d 0.00( 0.04%) -0.0004 0.5731 0.0045 -0.0001 -0.6621 0.0098 0.4824 0.0029 0.0000 0.0000 -0.0145 0.0000 0.0000 0.0022 -0.0117 11. (1.98171) BD ( 1) C 4 - H 11 ( 63.57%) 0.7973* C 4 s( 30.85%)p 2.24( 69.10%)d 0.00( 0.05%) -0.0003 0.5553 0.0122 -0.0015 0.1086 -0.0161 0.8238 -0.0139 0.0000 0.0000 0.0055 0.0000 0.0000 -0.0183 -0.0122 ( 36.43%) 0.6035* H 11 s(100.00%) 1.0000 0.0020 12. (1.97603) BD ( 1) C 5 - C 6 ( 52.37%) 0.7236* C 5 s( 33.84%)p 1.95( 66.13%)d 0.00( 0.03%) -0.0002 0.5817 0.0047 0.0004 -0.0853 0.0113 -0.8086 0.0050 0.0000 0.0000 0.0023 0.0000 0.0000 -0.0139 -0.0110 ( 47.63%) 0.6902* C 6 s( 32.58%)p 2.07( 67.38%)d 0.00( 0.05%) 0.0000 0.5707 -0.0054 0.0015 0.1155 0.0206 0.8124 0.0030 0.0000 0.0000 0.0021 0.0000 0.0000 -0.0181 -0.0125 13. (1.98701) BD ( 1) C 5 - C 8 ( 51.00%) 0.7141* C 5 s( 33.27%)p 2.00( 66.69%)d 0.00( 0.04%) 0.0000 0.5767 -0.0125 -0.0005 0.7441 0.0085 0.3363 -0.0016 0.0000 0.0000 0.0128 0.0000 0.0000 0.0102 -0.0102 ( 49.00%) 0.7000* C 8 s( 41.07%)p 1.43( 58.88%)d 0.00( 0.04%) 0.0001 0.6408 -0.0075 0.0058 -0.6571 -0.0133 -0.3961 -0.0008 0.0000 0.0000 0.0153 0.0000 0.0000 0.0069 -0.0116 14. (1.59042) BD ( 2) C 5 - C 8 ( 59.59%) 0.7720* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0049 0.0000 0.0109 0.0071 0.0000 0.0000 ( 40.41%) 0.6357* C 8 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0007 0.0000 -0.0166 -0.0204 0.0000 0.0000 15. (1.98104) BD ( 1) C 6 - H 7 ( 63.87%) 0.7992* C 6 s( 31.05%)p 2.22( 68.90%)d 0.00( 0.05%) -0.0003 0.5571 0.0127 -0.0013 0.6724 -0.0200 -0.4863 -0.0003 0.0000 0.0000 -0.0177 0.0000 0.0000 0.0066 -0.0120 ( 36.13%) 0.6011* H 7 s(100.00%) 1.0000 0.0025 16. (1.99297) BD ( 1) C 8 -Cl 9 ( 47.16%) 0.6868* C 8 s( 26.13%)p 2.82( 73.67%)d 0.01( 0.19%) 0.0000 0.5110 -0.0125 -0.0058 0.7491 0.0338 -0.4173 0.0151 0.0000 0.0000 -0.0319 0.0000 0.0000 0.0198 -0.0231 ( 52.84%) 0.7269*Cl 9 s( 18.31%)p 4.43( 81.13%)d 0.03( 0.56%) 0.0000 0.0001 0.4241 -0.0568 0.0002 -0.0001 -0.8024 0.0505 0.0000 0.4051 -0.0285 0.0000 0.0000 0.0000 -0.0523 0.0000 0.0000 0.0393 -0.0364 17. (1.98642) BD ( 1) C 8 - H 10 ( 64.69%) 0.8043* C 8 s( 32.74%)p 2.05( 67.20%)d 0.00( 0.06%) -0.0003 0.5720 0.0142 -0.0009 0.0651 0.0134 0.8170 -0.0126 0.0000 0.0000 0.0040 0.0000 0.0000 -0.0196 -0.0123 ( 35.31%) 0.5942* H 10 s(100.00%) 1.0000 0.0069 18. (1.99911) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99915) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99910) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99907) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99894) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99907) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99886) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR ( 1)Cl 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 0.0000 0.0000 0.0000 0.0000 26. (1.99971) CR ( 2)Cl 9 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99991) CR ( 3)Cl 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99996) CR ( 4)Cl 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99997) CR ( 5)Cl 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (0.78949) LP*( 1) C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0063 0.0000 0.0200 0.0094 0.0000 0.0000 31. (1.99310) LP ( 1)Cl 9 s( 81.82%)p 0.22( 18.16%)d 0.00( 0.02%) 0.0000 -0.0003 0.9044 0.0143 -0.0001 0.0002 0.3593 -0.0131 -0.0001 -0.2287 0.0050 0.0000 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0062 0.0077 32. (1.96202) LP ( 2)Cl 9 s( 0.15%)p99.99( 99.82%)d 0.22( 0.03%) 0.0000 -0.0001 0.0381 -0.0071 -0.0004 0.0000 0.4666 0.0108 -0.0001 0.8832 0.0177 0.0000 0.0000 0.0000 -0.0116 0.0000 0.0000 -0.0139 0.0017 33. (1.74541) LP ( 3)Cl 9 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.9993 0.0145 0.0000 -0.0303 0.0149 0.0000 0.0000 34. (0.00510) RY*( 1) C 1 s( 0.18%)p99.99( 92.76%)d39.28( 7.06%) 0.0000 -0.0131 0.0383 0.0126 -0.0039 -0.1070 -0.0366 -0.9565 0.0000 0.0000 -0.0704 0.0000 0.0000 0.2552 0.0225 35. (0.00303) RY*( 2) C 1 s( 0.15%)p99.99( 98.65%)d 7.84( 1.19%) 0.0000 0.0014 0.0387 -0.0045 0.0413 -0.9862 -0.0045 0.1110 0.0000 0.0000 0.1061 0.0000 0.0000 0.0260 0.0013 36. (0.00034) RY*( 3) C 1 s( 0.00%)p 1.00( 9.08%)d10.01( 90.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 -0.3012 0.0000 0.9110 -0.2816 0.0000 0.0000 37. (0.00027) RY*( 4) C 1 s( 94.18%)p 0.00( 0.09%)d 0.06( 5.72%) 0.0000 0.0026 0.9683 0.0646 0.0086 0.0183 0.0208 -0.0082 0.0000 0.0000 -0.1247 0.0000 0.0000 -0.2037 0.0137 38. (0.00025) RY*( 5) C 1 s( 0.00%)p 1.00( 79.04%)d 0.27( 20.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.8891 0.0000 0.3751 0.2625 0.0000 0.0000 39. (0.00010) RY*( 6) C 1 s( 2.62%)p 0.52( 1.36%)d36.63( 96.02%) 40. (0.00005) RY*( 7) C 1 s( 52.13%)p 0.02( 0.99%)d 0.90( 46.88%) 41. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 11.94%)d 7.38( 88.06%) 42. (0.00001) RY*( 9) C 1 s( 13.79%)p 0.45( 6.25%)d 5.80( 79.96%) 43. (0.00001) RY*(10) C 1 s( 36.97%)p 0.00( 0.01%)d 1.71( 63.03%) 44. (0.00492) RY*( 1) C 2 s( 0.69%)p99.99( 91.30%)d11.62( 8.01%) 0.0000 -0.0140 0.0797 0.0184 -0.0337 -0.8755 -0.0144 -0.3810 0.0000 0.0000 -0.2066 0.0000 0.0000 -0.1905 0.0332 45. (0.00253) RY*( 2) C 2 s( 0.00%)p 1.00( 98.40%)d 0.02( 1.60%) 0.0000 -0.0002 0.0033 0.0006 0.0148 -0.3952 -0.0337 0.9091 0.0000 0.0000 -0.0857 0.0000 0.0000 0.0931 0.0012 46. (0.00055) RY*( 3) C 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0142 0.0000 -0.4053 0.9141 0.0000 0.0000 47. (0.00018) RY*( 4) C 2 s( 90.25%)p 0.00( 0.07%)d 0.11( 9.68%) 0.0000 0.0052 0.9349 0.1686 0.0179 0.0159 0.0101 -0.0057 0.0000 0.0000 0.1416 0.0000 0.0000 0.2181 0.1707 48. (0.00017) RY*( 5) C 2 s( 0.00%)p 1.00( 83.77%)d 0.19( 16.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 0.9153 0.0000 0.3628 0.1751 0.0000 0.0000 49. (0.00012) RY*( 6) C 2 s( 0.36%)p 4.59( 1.64%)d99.99( 98.00%) 0.0000 0.0003 0.0565 0.0194 0.0123 -0.0513 -0.0250 0.1140 0.0000 0.0000 0.6885 0.0000 0.0000 -0.7111 0.0173 50. (0.00005) RY*( 7) C 2 s( 55.00%)p 0.01( 0.76%)d 0.80( 44.24%) 51. (0.00001) RY*( 8) C 2 s( 29.37%)p 0.22( 6.46%)d 2.18( 64.17%) 52. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 16.26%)d 5.15( 83.74%) 53. (0.00001) RY*(10) C 2 s( 24.37%)p 0.06( 1.46%)d 3.04( 74.17%) 54. (0.00507) RY*( 1) C 3 s( 0.12%)p99.99( 92.76%)d58.82( 7.12%) 0.0000 -0.0127 0.0302 0.0116 -0.0298 -0.7599 0.0218 0.5906 0.0000 0.0000 0.2518 0.0000 0.0000 -0.0855 0.0212 55. (0.00308) RY*( 2) C 3 s( 0.16%)p99.99( 98.62%)d 7.62( 1.22%) 0.0000 0.0007 0.0399 -0.0012 0.0252 -0.6072 0.0336 -0.7848 0.0000 0.0000 0.0388 0.0000 0.0000 0.1032 0.0013 56. (0.00032) RY*( 3) C 3 s( 0.00%)p 1.00( 37.64%)d 1.66( 62.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.6135 0.0000 0.5527 0.5640 0.0000 0.0000 57. (0.00029) RY*( 4) C 3 s( 0.00%)p 1.00( 52.37%)d 0.91( 47.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 0.7237 0.0000 -0.1076 -0.6817 0.0000 0.0000 58. (0.00025) RY*( 5) C 3 s( 94.11%)p 0.00( 0.10%)d 0.06( 5.79%) 0.0000 0.0022 0.9690 0.0471 0.0217 0.0020 -0.0074 0.0209 0.0000 0.0000 -0.2021 0.0000 0.0000 -0.1305 -0.0054 59. (0.00009) RY*( 6) C 3 s( 3.68%)p 0.38( 1.39%)d25.78( 94.93%) 60. (0.00005) RY*( 7) C 3 s( 49.27%)p 0.02( 1.00%)d 1.01( 49.73%) 61. (0.00001) RY*( 8) C 3 s( 13.14%)p 0.47( 6.23%)d 6.13( 80.63%) 62. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 10.05%)d 8.95( 89.95%) 63. (0.00001) RY*(10) C 3 s( 39.54%)p 0.00( 0.01%)d 1.53( 60.46%) 64. (0.00494) RY*( 1) C 4 s( 0.22%)p99.99( 92.66%)d32.62( 7.12%) 0.0000 0.0055 0.0450 0.0112 -0.0013 -0.3779 -0.0329 -0.8847 0.0000 0.0000 0.0551 0.0000 0.0000 -0.2608 -0.0115 65. (0.00265) RY*( 2) C 4 s( 0.76%)p99.99( 95.92%)d 4.34( 3.31%) 0.0000 -0.0187 0.0787 0.0331 0.0263 -0.9066 -0.0009 0.3696 0.0000 0.0000 -0.1751 0.0000 0.0000 0.0356 0.0348 66. (0.00076) RY*( 3) C 4 s( 0.00%)p 1.00( 30.35%)d 2.29( 69.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0135 0.5508 0.0000 0.8288 -0.0980 0.0000 0.0000 67. (0.00029) RY*( 4) C 4 s( 0.00%)p 1.00( 59.06%)d 0.69( 40.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 0.7684 0.0000 -0.5492 -0.3283 0.0000 0.0000 68. (0.00027) RY*( 5) C 4 s( 94.36%)p 0.02( 1.62%)d 0.04( 4.02%) 0.0000 0.0049 0.9663 0.0997 -0.0139 0.1234 -0.0138 0.0231 0.0000 0.0000 -0.1555 0.0000 0.0000 -0.1190 0.0431 69. (0.00008) RY*( 6) C 4 s( 6.86%)p 0.42( 2.91%)d13.15( 90.23%) 70. (0.00004) RY*( 7) C 4 s( 43.57%)p 0.05( 2.13%)d 1.25( 54.30%) 71. (0.00002) RY*( 8) C 4 s( 9.57%)p 0.50( 4.83%)d 8.94( 85.60%) 72. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 10.65%)d 8.39( 89.35%) 73. (0.00001) RY*(10) C 4 s( 44.71%)p 0.00( 0.01%)d 1.24( 55.28%) 74. (0.00668) RY*( 1) C 5 s( 0.29%)p99.99( 96.13%)d12.53( 3.58%) 0.0000 -0.0141 0.0513 0.0050 0.0040 0.9222 -0.0004 -0.3329 0.0000 0.0000 -0.1885 0.0000 0.0000 0.0138 0.0106 75. (0.00449) RY*( 2) C 5 s( 4.30%)p20.97( 90.21%)d 1.28( 5.49%) 0.0000 -0.0081 0.2072 -0.0044 0.0087 0.3068 0.0079 0.8988 0.0000 0.0000 -0.0451 0.0000 0.0000 -0.2297 0.0113 76. (0.00067) RY*( 3) C 5 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0023 -0.0675 0.0000 -0.3603 0.9304 0.0000 0.0000 77. (0.00065) RY*( 4) C 5 s( 92.87%)p 0.05( 4.67%)d 0.03( 2.46%) 0.0000 0.0042 0.9637 -0.0064 0.0089 -0.0928 0.0063 -0.1949 0.0000 0.0000 0.1496 0.0000 0.0000 -0.0458 0.0088 78. (0.00055) RY*( 5) C 5 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.9977 0.0000 -0.0155 0.0663 0.0000 0.0000 79. (0.00027) RY*( 6) C 5 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0127 -0.0095 0.0000 0.9326 0.3605 0.0000 0.0000 80. (0.00018) RY*( 7) C 5 s( 31.09%)p 0.13( 3.93%)d 2.09( 64.98%) 0.0000 -0.0010 -0.0134 0.5574 -0.0141 0.1475 -0.0058 0.1315 0.0000 0.0000 0.5479 0.0000 0.0000 0.5850 0.0859 81. (0.00012) RY*( 8) C 5 s( 2.76%)p 1.15( 3.18%)d34.06( 94.05%) 0.0000 0.0049 0.1569 0.0546 0.0115 -0.1234 -0.0120 0.1279 0.0000 0.0000 -0.7335 0.0000 0.0000 0.6250 0.1090 82. (0.00005) RY*( 9) C 5 s( 49.79%)p 0.04( 1.78%)d 0.97( 48.43%) 83. (0.00002) RY*(10) C 5 s( 18.94%)p 0.01( 0.15%)d 4.27( 80.90%) 84. (0.00494) RY*( 1) C 6 s( 0.26%)p99.99( 93.44%)d24.60( 6.30%) 0.0000 0.0039 0.0493 0.0110 -0.0209 -0.9421 0.0255 0.2140 0.0000 0.0000 -0.2408 0.0000 0.0000 0.0696 -0.0147 85. (0.00311) RY*( 2) C 6 s( 0.60%)p99.99( 96.30%)d 5.17( 3.10%) 0.0000 -0.0182 0.0714 0.0236 0.0222 -0.2434 0.0165 -0.9503 0.0000 0.0000 0.0761 0.0000 0.0000 -0.1557 0.0306 86. (0.00082) RY*( 3) C 6 s( 0.00%)p 1.00( 49.91%)d 1.00( 50.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0117 0.7064 0.0000 0.3836 0.5947 0.0000 0.0000 87. (0.00027) RY*( 4) C 6 s( 93.91%)p 0.01( 1.37%)d 0.05( 4.73%) 0.0000 0.0037 0.9643 0.0956 -0.0203 0.1026 0.0018 0.0523 0.0000 0.0000 -0.1848 0.0000 0.0000 -0.1141 0.0107 88. (0.00022) RY*( 5) C 6 s( 0.00%)p 1.00( 39.17%)d 1.55( 60.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0147 -0.6257 0.0000 0.7313 0.2712 0.0000 0.0000 89. (0.00008) RY*( 6) C 6 s( 5.43%)p 0.29( 1.59%)d17.12( 92.98%) 90. (0.00004) RY*( 7) C 6 s( 67.34%)p 0.01( 0.54%)d 0.48( 32.12%) 91. (0.00003) RY*( 8) C 6 s( 4.78%)p 1.41( 6.76%)d18.49( 88.46%) 92. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 10.98%)d 8.11( 89.02%) 93. (0.00001) RY*(10) C 6 s( 27.74%)p 0.00( 0.08%)d 2.60( 72.18%) 94. (0.00119) RY*( 1) H 7 s(100.00%) -0.0025 1.0000 95. (0.00651) RY*( 1) C 8 s( 0.08%)p99.99( 95.89%)d52.30( 4.03%) 0.0000 -0.0128 -0.0097 0.0227 -0.0190 0.8239 -0.0159 -0.5287 0.0000 0.0000 0.0623 0.0000 0.0000 -0.1908 -0.0046 96. (0.00542) RY*( 2) C 8 s( 4.42%)p18.89( 83.40%)d 2.76( 12.18%) 0.0000 -0.0090 0.2099 -0.0040 -0.0323 0.4735 0.0050 0.7802 0.0000 0.0000 -0.2717 0.0000 0.0000 -0.2126 -0.0529 97. (0.00253) RY*( 3) C 8 s( 0.00%)p 1.00( 32.74%)d 2.05( 67.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0102 -0.5721 0.0000 0.8082 -0.1391 0.0000 0.0000 98. (0.00118) RY*( 4) C 8 s( 48.82%)p 0.18( 8.69%)d 0.87( 42.49%) 0.0000 0.0111 0.6985 0.0114 0.0242 -0.2475 -0.0348 -0.1545 0.0000 0.0000 0.1390 0.0000 0.0000 -0.6316 0.0815 99. (0.00019) RY*( 5) C 8 s( 31.43%)p 0.13( 4.03%)d 2.05( 64.54%) 0.0000 0.0022 0.5495 -0.1106 0.0054 0.1794 0.0018 0.0900 0.0000 0.0000 0.4737 0.0000 0.0000 0.6351 0.1329 100. (0.00012) RY*( 6) C 8 s( 0.00%)p 1.00( 62.40%)d 0.60( 37.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 0.7899 0.0000 0.4974 -0.3586 0.0000 0.0000 101. (0.00004) RY*( 7) C 8 s( 66.38%)p 0.01( 0.57%)d 0.50( 33.05%) 102. (0.00001) RY*( 8) C 8 s( 0.00%)p 1.00( 4.93%)d19.30( 95.07%) 103. (0.00001) RY*( 9) C 8 s( 14.91%)p 0.51( 7.57%)d 5.20( 77.52%) 104. (0.00001) RY*(10) C 8 s( 34.03%)p 0.00( 0.07%)d 1.94( 65.90%) 105. (0.00298) RY*( 1)Cl 9 s( 0.21%)p99.99( 59.94%)d99.99( 39.85%) 0.0000 0.0000 -0.0010 0.0452 0.0049 0.0000 0.0015 -0.3557 0.0000 0.0049 -0.6877 0.0000 0.0000 0.0000 -0.3743 0.0000 0.0000 -0.5076 -0.0257 106. (0.00239) RY*( 2)Cl 9 s( 0.00%)p 1.00( 43.21%)d 1.31( 56.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0159 0.6572 0.0000 0.6939 -0.2939 0.0000 0.0000 107. (0.00042) RY*( 3)Cl 9 s( 22.62%)p 2.37( 53.70%)d 1.05( 23.68%) 0.0000 0.0000 0.0241 0.4697 0.0705 0.0000 -0.0919 -0.6342 0.0000 0.0522 0.3516 0.0000 0.0000 0.0000 0.3515 0.0000 0.0000 -0.2592 0.2145 108. (0.00006) RY*( 4)Cl 9 s( 19.18%)p 0.30( 5.68%)d 3.92( 75.14%) 109. (0.00002) RY*( 5)Cl 9 s( 0.00%)p 1.00( 47.97%)d 1.08( 52.03%) 110. (0.00001) RY*( 6)Cl 9 s( 0.25%)p99.99( 38.39%)d99.99( 61.37%) 111. (0.00002) RY*( 7)Cl 9 s( 0.11%)p82.04( 9.15%)d99.99( 90.74%) 112. (0.00000) RY*( 8)Cl 9 s( 0.00%)p 1.00( 8.93%)d10.20( 91.07%) 113. (0.00001) RY*( 9)Cl 9 s( 59.36%)p 0.56( 33.07%)d 0.13( 7.57%) 114. (0.00000) RY*(10)Cl 9 s( 98.00%)p 0.01( 0.96%)d 0.01( 1.05%) 115. (0.00204) RY*( 1) H 10 s(100.00%) -0.0069 1.0000 116. (0.00089) RY*( 1) H 11 s(100.00%) -0.0020 1.0000 117. (0.00063) RY*( 1) H 12 s(100.00%) -0.0017 1.0000 118. (0.00065) RY*( 1) H 13 s(100.00%) -0.0017 1.0000 119. (0.00063) RY*( 1) H 14 s(100.00%) -0.0018 1.0000 120. (0.01480) BD*( 1) C 1 - C 2 ( 49.96%) 0.7068* C 1 s( 33.68%)p 1.97( 66.27%)d 0.00( 0.05%) 0.0001 -0.5803 0.0075 -0.0003 0.6544 0.0331 -0.4827 0.0190 0.0000 0.0000 0.0177 0.0000 0.0000 -0.0013 0.0117 ( 50.04%) -0.7074* C 2 s( 34.75%)p 1.88( 65.20%)d 0.00( 0.04%) 0.0001 -0.5895 0.0075 -0.0007 -0.6385 0.0095 0.4930 0.0349 0.0000 0.0000 0.0162 0.0000 0.0000 -0.0072 0.0114 121. (0.01286) BD*( 1) C 1 - C 6 ( 50.48%) 0.7105* C 1 s( 35.02%)p 1.85( 64.93%)d 0.00( 0.04%) 0.0000 0.5917 -0.0115 0.0005 0.7463 0.0292 0.3015 -0.0253 0.0000 0.0000 0.0148 0.0000 0.0000 0.0094 -0.0114 ( 49.52%) -0.7037* C 6 s( 36.32%)p 1.75( 63.64%)d 0.00( 0.04%) 0.0000 0.6026 -0.0116 0.0004 -0.7301 0.0000 -0.3194 -0.0370 0.0000 0.0000 0.0092 0.0000 0.0000 0.0142 -0.0107 122. (0.16823) BD*( 2) C 1 - C 6 ( 46.96%) 0.6853* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0083 0.0000 -0.0114 -0.0211 0.0000 0.0000 ( 53.04%) -0.7283* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0046 0.0000 0.0247 -0.0017 0.0000 0.0000 123. (0.01121) BD*( 1) C 1 - H 14 ( 35.79%) 0.5983* C 1 s( 31.27%)p 2.20( 68.68%)d 0.00( 0.05%) -0.0003 0.5590 0.0145 -0.0005 -0.1108 0.0027 -0.8211 0.0193 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0172 -0.0118 ( 64.21%) -0.8013* H 14 s(100.00%) 1.0000 0.0018 124. (0.01454) BD*( 1) C 2 - C 3 ( 50.09%) 0.7078* C 2 s( 34.96%)p 1.86( 65.00%)d 0.00( 0.04%) 0.0000 -0.5912 0.0079 -0.0007 -0.0740 0.0319 -0.8020 -0.0171 0.0000 0.0000 -0.0061 0.0000 0.0000 0.0166 0.0113 ( 49.91%) -0.7064* C 3 s( 33.85%)p 1.95( 66.11%)d 0.00( 0.04%) 0.0001 -0.5817 0.0075 -0.0004 0.0945 0.0366 0.8066 0.0114 0.0000 0.0000 0.0002 0.0000 0.0000 0.0176 0.0116 125. (0.00979) BD*( 1) C 2 - H 13 ( 36.04%) 0.6003* C 2 s( 30.25%)p 2.30( 69.70%)d 0.00( 0.05%) -0.0003 0.5499 0.0121 -0.0011 -0.7648 0.0172 -0.3341 0.0076 0.0000 0.0000 0.0144 0.0000 0.0000 0.0133 -0.0121 ( 63.96%) -0.7997* H 13 s(100.00%) 1.0000 0.0017 126. (0.01277) BD*( 1) C 3 - C 4 ( 50.50%) 0.7107* C 3 s( 34.76%)p 1.88( 65.20%)d 0.00( 0.04%) 0.0000 0.5895 -0.0120 0.0002 0.7320 0.0022 0.3386 0.0386 0.0000 0.0000 0.0103 0.0000 0.0000 0.0143 -0.0115 ( 49.50%) -0.7035* C 4 s( 36.30%)p 1.75( 63.66%)d 0.00( 0.04%) 0.0000 0.6024 -0.0114 0.0005 -0.7346 -0.0267 -0.3092 0.0257 0.0000 0.0000 0.0144 0.0000 0.0000 0.0085 -0.0108 127. (0.18604) BD*( 2) C 3 - C 4 ( 46.31%) 0.6805* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0078 0.0000 -0.0228 0.0069 0.0000 0.0000 ( 53.69%) -0.7327* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0038 0.0000 0.0159 0.0186 0.0000 0.0000 128. (0.01132) BD*( 1) C 3 - H 12 ( 35.76%) 0.5980* C 3 s( 31.37%)p 2.19( 68.58%)d 0.00( 0.04%) -0.0003 0.5599 0.0149 -0.0004 -0.6731 0.0157 0.4820 -0.0119 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0055 -0.0117 ( 64.24%) -0.8015* H 12 s(100.00%) 1.0000 0.0017 129. (0.02400) BD*( 1) C 4 - C 5 ( 52.24%) 0.7228* C 4 s( 32.78%)p 2.05( 67.17%)d 0.00( 0.05%) 0.0001 0.5726 -0.0044 0.0017 0.6686 0.0155 -0.4735 0.0115 0.0000 0.0000 -0.0178 0.0000 0.0000 0.0034 -0.0124 ( 47.76%) -0.6911* C 5 s( 32.85%)p 2.04( 67.12%)d 0.00( 0.04%) -0.0004 0.5731 0.0045 -0.0001 -0.6621 0.0098 0.4824 0.0029 0.0000 0.0000 -0.0145 0.0000 0.0000 0.0022 -0.0117 130. (0.01075) BD*( 1) C 4 - H 11 ( 36.43%) 0.6035* C 4 s( 30.85%)p 2.24( 69.10%)d 0.00( 0.05%) 0.0003 -0.5553 -0.0122 0.0015 -0.1086 0.0161 -0.8238 0.0139 0.0000 0.0000 -0.0055 0.0000 0.0000 0.0183 0.0122 ( 63.57%) -0.7973* H 11 s(100.00%) -1.0000 -0.0020 131. (0.02619) BD*( 1) C 5 - C 6 ( 47.63%) 0.6902* C 5 s( 33.84%)p 1.95( 66.13%)d 0.00( 0.03%) 0.0002 -0.5817 -0.0047 -0.0004 0.0853 -0.0113 0.8086 -0.0050 0.0000 0.0000 -0.0023 0.0000 0.0000 0.0139 0.0110 ( 52.37%) -0.7236* C 6 s( 32.58%)p 2.07( 67.38%)d 0.00( 0.05%) 0.0000 -0.5707 0.0054 -0.0015 -0.1155 -0.0206 -0.8124 -0.0030 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0181 0.0125 132. (0.03029) BD*( 1) C 5 - C 8 ( 49.00%) 0.7000* C 5 s( 33.27%)p 2.00( 66.69%)d 0.00( 0.04%) 0.0000 -0.5767 0.0125 0.0005 -0.7441 -0.0085 -0.3363 0.0016 0.0000 0.0000 -0.0128 0.0000 0.0000 -0.0102 0.0102 ( 51.00%) -0.7141* C 8 s( 41.07%)p 1.43( 58.88%)d 0.00( 0.04%) -0.0001 -0.6408 0.0075 -0.0058 0.6571 0.0133 0.3961 0.0008 0.0000 0.0000 -0.0153 0.0000 0.0000 -0.0069 0.0116 133. (0.21914) BD*( 2) C 5 - C 8 ( 40.41%) 0.6357* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 -0.0049 0.0000 -0.0109 -0.0071 0.0000 0.0000 ( 59.59%) -0.7720* C 8 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0007 0.0000 0.0166 0.0204 0.0000 0.0000 134. (0.01215) BD*( 1) C 6 - H 7 ( 36.13%) 0.6011* C 6 s( 31.05%)p 2.22( 68.90%)d 0.00( 0.05%) 0.0003 -0.5571 -0.0127 0.0013 -0.6724 0.0200 0.4863 0.0003 0.0000 0.0000 0.0177 0.0000 0.0000 -0.0066 0.0120 ( 63.87%) -0.7992* H 7 s(100.00%) -1.0000 -0.0025 135. (0.01409) BD*( 1) C 8 -Cl 9 ( 52.84%) 0.7269* C 8 s( 26.13%)p 2.82( 73.67%)d 0.01( 0.19%) 0.0000 0.5110 -0.0125 -0.0058 0.7491 0.0338 -0.4173 0.0151 0.0000 0.0000 -0.0319 0.0000 0.0000 0.0198 -0.0231 ( 47.16%) -0.6868*Cl 9 s( 18.31%)p 4.43( 81.13%)d 0.03( 0.56%) 0.0000 0.0001 0.4241 -0.0568 0.0002 -0.0001 -0.8024 0.0505 0.0000 0.4051 -0.0285 0.0000 0.0000 0.0000 -0.0523 0.0000 0.0000 0.0393 -0.0364 136. (0.02037) BD*( 1) C 8 - H 10 ( 35.31%) 0.5942* C 8 s( 32.74%)p 2.05( 67.20%)d 0.00( 0.06%) 0.0003 -0.5720 -0.0142 0.0009 -0.0651 -0.0134 -0.8170 0.0126 0.0000 0.0000 -0.0040 0.0000 0.0000 0.0196 0.0123 ( 64.69%) -0.8043* H 10 s(100.00%) -1.0000 -0.0069 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 142.6 90.0 146.0 3.4 90.0 320.0 2.6 2. BD ( 1) C 1 - C 6 90.0 22.8 90.0 19.6 3.2 90.0 206.0 3.2 3. BD ( 2) C 1 - C 6 90.0 22.8 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 84.4 90.0 87.1 2.7 90.0 260.9 3.5 7. BD ( 1) C 3 - C 4 90.0 23.7 90.0 27.2 3.4 90.0 200.4 3.3 8. BD ( 2) C 3 - C 4 90.0 23.7 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - C 5 90.0 323.6 90.0 326.0 2.3 -- -- -- 12. BD ( 1) C 5 - C 6 90.0 263.3 90.0 264.7 1.4 90.0 80.5 2.8 13. BD ( 1) C 5 - C 8 90.0 26.8 90.0 24.0 2.9 90.0 210.6 3.8 14. BD ( 2) C 5 - C 8 90.0 26.8 0.0 0.0 90.0 0.0 0.0 90.0 17. BD ( 1) C 8 - H 10 90.0 86.5 90.0 84.4 2.1 -- -- -- 30. LP*( 1) C 2 -- -- 0.0 0.0 -- -- -- -- 32. LP ( 2)Cl 9 -- -- 90.0 62.1 -- -- -- -- 33. LP ( 3)Cl 9 -- -- 0.0 0.0 -- -- -- -- 122. BD*( 2) C 1 - C 6 90.0 22.8 0.0 0.0 90.0 0.0 0.0 90.0 127. BD*( 2) C 3 - C 4 90.0 23.7 0.0 0.0 90.0 0.0 0.0 90.0 133. BD*( 2) C 5 - C 8 90.0 26.8 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 54. RY*( 1) C 3 0.69 1.96 0.033 1. BD ( 1) C 1 - C 2 / 55. RY*( 2) C 3 1.54 1.41 0.042 1. BD ( 1) C 1 - C 2 / 85. RY*( 2) C 6 2.09 1.53 0.051 1. BD ( 1) C 1 - C 2 /121. BD*( 1) C 1 - C 6 2.07 1.29 0.046 1. BD ( 1) C 1 - C 2 /123. BD*( 1) C 1 - H 14 0.95 1.20 0.030 1. BD ( 1) C 1 - C 2 /124. BD*( 1) C 2 - C 3 1.51 1.25 0.039 1. BD ( 1) C 1 - C 2 /125. BD*( 1) C 2 - H 13 0.77 1.19 0.027 1. BD ( 1) C 1 - C 2 /128. BD*( 1) C 3 - H 12 1.98 1.20 0.044 1. BD ( 1) C 1 - C 2 /134. BD*( 1) C 6 - H 7 2.44 1.18 0.048 2. BD ( 1) C 1 - C 6 / 44. RY*( 1) C 2 0.79 2.00 0.036 2. BD ( 1) C 1 - C 6 / 45. RY*( 2) C 2 1.36 1.45 0.040 2. BD ( 1) C 1 - C 6 / 74. RY*( 1) C 5 2.34 1.87 0.059 2. BD ( 1) C 1 - C 6 /120. BD*( 1) C 1 - C 2 1.93 1.26 0.044 2. BD ( 1) C 1 - C 6 /123. BD*( 1) C 1 - H 14 1.21 1.22 0.034 2. BD ( 1) C 1 - C 6 /125. BD*( 1) C 2 - H 13 1.72 1.21 0.041 2. BD ( 1) C 1 - C 6 /131. BD*( 1) C 5 - C 6 2.10 1.22 0.045 2. BD ( 1) C 1 - C 6 /132. BD*( 1) C 5 - C 8 3.25 1.24 0.057 2. BD ( 1) C 1 - C 6 /134. BD*( 1) C 6 - H 7 1.31 1.20 0.035 3. BD ( 2) C 1 - C 6 / 30. LP*( 1) C 2 58.03 0.15 0.094 3. BD ( 2) C 1 - C 6 / 48. RY*( 5) C 2 1.07 1.03 0.033 3. BD ( 2) C 1 - C 6 /122. BD*( 2) C 1 - C 6 0.64 0.29 0.013 3. BD ( 2) C 1 - C 6 /133. BD*( 2) C 5 - C 8 16.45 0.24 0.057 4. BD ( 1) C 1 - H 14 / 44. RY*( 1) C 2 1.09 1.80 0.040 4. BD ( 1) C 1 - H 14 / 84. RY*( 1) C 6 0.90 1.70 0.035 4. BD ( 1) C 1 - H 14 /120. BD*( 1) C 1 - C 2 0.68 1.06 0.024 4. BD ( 1) C 1 - H 14 /121. BD*( 1) C 1 - C 6 1.14 1.11 0.032 4. BD ( 1) C 1 - H 14 /124. BD*( 1) C 2 - C 3 3.51 1.07 0.055 4. BD ( 1) C 1 - H 14 /131. BD*( 1) C 5 - C 6 4.22 1.02 0.059 5. BD ( 1) C 2 - C 3 / 34. RY*( 1) C 1 0.74 1.96 0.034 5. BD ( 1) C 2 - C 3 / 35. RY*( 2) C 1 1.49 1.42 0.041 5. BD ( 1) C 2 - C 3 / 65. RY*( 2) C 4 1.91 1.51 0.048 5. BD ( 1) C 2 - C 3 /120. BD*( 1) C 1 - C 2 1.49 1.25 0.039 5. BD ( 1) C 2 - C 3 /123. BD*( 1) C 1 - H 14 1.89 1.20 0.043 5. BD ( 1) C 2 - C 3 /125. BD*( 1) C 2 - H 13 0.80 1.20 0.028 5. BD ( 1) C 2 - C 3 /126. BD*( 1) C 3 - C 4 2.12 1.29 0.047 5. BD ( 1) C 2 - C 3 /128. BD*( 1) C 3 - H 12 1.01 1.20 0.031 5. BD ( 1) C 2 - C 3 /130. BD*( 1) C 4 - H 11 2.47 1.18 0.048 6. BD ( 1) C 2 - H 13 / 34. RY*( 1) C 1 1.09 1.79 0.040 6. BD ( 1) C 2 - H 13 / 54. RY*( 1) C 3 1.10 1.79 0.040 6. BD ( 1) C 2 - H 13 /120. BD*( 1) C 1 - C 2 0.50 1.07 0.021 6. BD ( 1) C 2 - H 13 /121. BD*( 1) C 1 - C 6 3.64 1.12 0.057 6. BD ( 1) C 2 - H 13 /124. BD*( 1) C 2 - C 3 0.55 1.08 0.022 6. BD ( 1) C 2 - H 13 /126. BD*( 1) C 3 - C 4 3.71 1.11 0.057 7. BD ( 1) C 3 - C 4 / 44. RY*( 1) C 2 0.80 2.00 0.036 7. BD ( 1) C 3 - C 4 / 45. RY*( 2) C 2 1.36 1.45 0.040 7. BD ( 1) C 3 - C 4 / 75. RY*( 2) C 5 2.19 1.94 0.058 7. BD ( 1) C 3 - C 4 /124. BD*( 1) C 2 - C 3 1.97 1.27 0.045 7. BD ( 1) C 3 - C 4 /125. BD*( 1) C 2 - H 13 1.79 1.21 0.042 7. BD ( 1) C 3 - C 4 /128. BD*( 1) C 3 - H 12 1.22 1.22 0.034 7. BD ( 1) C 3 - C 4 /129. BD*( 1) C 4 - C 5 2.00 1.22 0.044 7. BD ( 1) C 3 - C 4 /130. BD*( 1) C 4 - H 11 1.23 1.19 0.034 7. BD ( 1) C 3 - C 4 /132. BD*( 1) C 5 - C 8 2.78 1.24 0.053 8. BD ( 2) C 3 - C 4 / 30. LP*( 1) C 2 61.18 0.15 0.096 8. BD ( 2) C 3 - C 4 / 48. RY*( 5) C 2 1.17 1.03 0.034 8. BD ( 2) C 3 - C 4 / 57. RY*( 4) C 3 0.63 1.47 0.030 8. BD ( 2) C 3 - C 4 / 78. RY*( 5) C 5 0.56 0.93 0.023 8. BD ( 2) C 3 - C 4 /127. BD*( 2) C 3 - C 4 1.05 0.29 0.016 8. BD ( 2) C 3 - C 4 /133. BD*( 2) C 5 - C 8 14.40 0.24 0.054 9. BD ( 1) C 3 - H 12 / 44. RY*( 1) C 2 1.10 1.80 0.040 9. BD ( 1) C 3 - H 12 / 64. RY*( 1) C 4 0.98 1.75 0.037 9. BD ( 1) C 3 - H 12 /120. BD*( 1) C 1 - C 2 3.55 1.06 0.055 9. BD ( 1) C 3 - H 12 /124. BD*( 1) C 2 - C 3 0.77 1.07 0.026 9. BD ( 1) C 3 - H 12 /126. BD*( 1) C 3 - C 4 1.10 1.11 0.031 9. BD ( 1) C 3 - H 12 /129. BD*( 1) C 4 - C 5 4.10 1.01 0.058 10. BD ( 1) C 4 - C 5 / 54. RY*( 1) C 3 0.93 1.96 0.038 10. BD ( 1) C 4 - C 5 / 55. RY*( 2) C 3 1.60 1.41 0.043 10. BD ( 1) C 4 - C 5 / 84. RY*( 1) C 6 0.69 1.88 0.032 10. BD ( 1) C 4 - C 5 / 95. RY*( 1) C 8 0.79 1.60 0.032 10. BD ( 1) C 4 - C 5 / 96. RY*( 2) C 8 0.60 1.54 0.027 10. BD ( 1) C 4 - C 5 /126. BD*( 1) C 3 - C 4 1.70 1.28 0.042 10. BD ( 1) C 4 - C 5 /128. BD*( 1) C 3 - H 12 2.22 1.19 0.046 10. BD ( 1) C 4 - C 5 /130. BD*( 1) C 4 - H 11 0.56 1.17 0.023 10. BD ( 1) C 4 - C 5 /131. BD*( 1) C 5 - C 6 2.54 1.20 0.049 10. BD ( 1) C 4 - C 5 /132. BD*( 1) C 5 - C 8 2.74 1.22 0.052 10. BD ( 1) C 4 - C 5 /134. BD*( 1) C 6 - H 7 1.64 1.18 0.039 10. BD ( 1) C 4 - C 5 /135. BD*( 1) C 8 -Cl 9 4.27 0.86 0.054 11. BD ( 1) C 4 - H 11 / 54. RY*( 1) C 3 1.26 1.80 0.043 11. BD ( 1) C 4 - H 11 / 74. RY*( 1) C 5 0.73 1.69 0.031 11. BD ( 1) C 4 - H 11 / 75. RY*( 2) C 5 0.55 1.76 0.028 11. BD ( 1) C 4 - H 11 /124. BD*( 1) C 2 - C 3 3.65 1.09 0.056 11. BD ( 1) C 4 - H 11 /126. BD*( 1) C 3 - C 4 1.11 1.13 0.032 11. BD ( 1) C 4 - H 11 /131. BD*( 1) C 5 - C 6 4.07 1.04 0.058 12. BD ( 1) C 5 - C 6 / 34. RY*( 1) C 1 0.91 1.96 0.038 12. BD ( 1) C 5 - C 6 / 35. RY*( 2) C 1 1.63 1.41 0.043 12. BD ( 1) C 5 - C 6 / 64. RY*( 1) C 4 0.52 1.93 0.028 12. BD ( 1) C 5 - C 6 / 95. RY*( 1) C 8 1.47 1.61 0.044 12. BD ( 1) C 5 - C 6 /121. BD*( 1) C 1 - C 6 1.82 1.29 0.043 12. BD ( 1) C 5 - C 6 /123. BD*( 1) C 1 - H 14 2.21 1.20 0.046 12. BD ( 1) C 5 - C 6 /129. BD*( 1) C 4 - C 5 2.67 1.19 0.050 12. BD ( 1) C 5 - C 6 /130. BD*( 1) C 4 - H 11 1.52 1.17 0.038 12. BD ( 1) C 5 - C 6 /132. BD*( 1) C 5 - C 8 2.97 1.22 0.054 12. BD ( 1) C 5 - C 6 /134. BD*( 1) C 6 - H 7 0.66 1.18 0.025 12. BD ( 1) C 5 - C 6 /136. BD*( 1) C 8 - H 10 1.49 1.15 0.037 13. BD ( 1) C 5 - C 8 / 64. RY*( 1) C 4 1.45 2.00 0.048 13. BD ( 1) C 5 - C 8 / 84. RY*( 1) C 6 1.34 1.96 0.046 13. BD ( 1) C 5 - C 8 /105. RY*( 1)Cl 9 0.53 1.40 0.024 13. BD ( 1) C 5 - C 8 /121. BD*( 1) C 1 - C 6 1.13 1.37 0.035 13. BD ( 1) C 5 - C 8 /126. BD*( 1) C 3 - C 4 1.34 1.36 0.038 13. BD ( 1) C 5 - C 8 /129. BD*( 1) C 4 - C 5 2.38 1.27 0.049 13. BD ( 1) C 5 - C 8 /131. BD*( 1) C 5 - C 6 3.41 1.28 0.059 13. BD ( 1) C 5 - C 8 /136. BD*( 1) C 8 - H 10 0.78 1.23 0.028 14. BD ( 2) C 5 - C 8 / 66. RY*( 3) C 4 1.10 1.81 0.045 14. BD ( 2) C 5 - C 8 / 86. RY*( 3) C 6 1.29 1.56 0.045 14. BD ( 2) C 5 - C 8 /106. RY*( 2)Cl 9 1.72 0.95 0.040 14. BD ( 2) C 5 - C 8 /122. BD*( 2) C 1 - C 6 17.71 0.33 0.073 14. BD ( 2) C 5 - C 8 /127. BD*( 2) C 3 - C 4 19.45 0.33 0.075 14. BD ( 2) C 5 - C 8 /133. BD*( 2) C 5 - C 8 10.98 0.27 0.051 15. BD ( 1) C 6 - H 7 / 34. RY*( 1) C 1 1.25 1.80 0.043 15. BD ( 1) C 6 - H 7 / 74. RY*( 1) C 5 0.68 1.69 0.030 15. BD ( 1) C 6 - H 7 / 75. RY*( 2) C 5 0.62 1.75 0.030 15. BD ( 1) C 6 - H 7 /120. BD*( 1) C 1 - C 2 3.80 1.08 0.057 15. BD ( 1) C 6 - H 7 /121. BD*( 1) C 1 - C 6 1.18 1.13 0.033 15. BD ( 1) C 6 - H 7 /129. BD*( 1) C 4 - C 5 4.26 1.03 0.059 15. BD ( 1) C 6 - H 7 /131. BD*( 1) C 5 - C 6 0.53 1.04 0.021 16. BD ( 1) C 8 -Cl 9 / 74. RY*( 1) C 5 0.79 1.95 0.035 16. BD ( 1) C 8 -Cl 9 / 75. RY*( 2) C 5 1.09 2.01 0.042 16. BD ( 1) C 8 -Cl 9 / 95. RY*( 1) C 8 0.63 1.70 0.029 16. BD ( 1) C 8 -Cl 9 /129. BD*( 1) C 4 - C 5 2.67 1.29 0.053 17. BD ( 1) C 8 - H 10 / 74. RY*( 1) C 5 1.87 1.74 0.051 17. BD ( 1) C 8 - H 10 /105. RY*( 1)Cl 9 1.05 1.22 0.032 17. BD ( 1) C 8 - H 10 /131. BD*( 1) C 5 - C 6 5.42 1.09 0.069 17. BD ( 1) C 8 - H 10 /132. BD*( 1) C 5 - C 8 1.22 1.11 0.033 17. BD ( 1) C 8 - H 10 /135. BD*( 1) C 8 -Cl 9 0.84 0.76 0.023 18. CR ( 1) C 1 / 45. RY*( 2) C 2 1.56 10.79 0.116 18. CR ( 1) C 1 / 84. RY*( 1) C 6 0.83 11.24 0.086 18. CR ( 1) C 1 / 85. RY*( 2) C 6 0.82 10.89 0.084 18. CR ( 1) C 1 / 87. RY*( 4) C 6 0.68 11.21 0.078 18. CR ( 1) C 1 /119. RY*( 1) H 14 0.54 10.65 0.067 18. CR ( 1) C 1 /124. BD*( 1) C 2 - C 3 0.67 10.61 0.076 18. CR ( 1) C 1 /131. BD*( 1) C 5 - C 6 0.78 10.56 0.081 18. CR ( 1) C 1 /134. BD*( 1) C 6 - H 7 0.66 10.54 0.075 19. CR ( 1) C 2 / 35. RY*( 2) C 1 1.49 10.80 0.113 19. CR ( 1) C 2 / 55. RY*( 2) C 3 1.49 10.80 0.113 19. CR ( 1) C 2 /118. RY*( 1) H 13 0.55 10.67 0.068 19. CR ( 1) C 2 /121. BD*( 1) C 1 - C 6 0.65 10.68 0.074 19. CR ( 1) C 2 /123. BD*( 1) C 1 - H 14 0.53 10.58 0.067 19. CR ( 1) C 2 /126. BD*( 1) C 3 - C 4 0.65 10.67 0.075 19. CR ( 1) C 2 /128. BD*( 1) C 3 - H 12 0.55 10.58 0.069 20. CR ( 1) C 3 / 45. RY*( 2) C 2 1.58 10.79 0.117 20. CR ( 1) C 3 / 64. RY*( 1) C 4 0.61 11.29 0.074 20. CR ( 1) C 3 / 65. RY*( 2) C 4 1.01 10.87 0.093 20. CR ( 1) C 3 / 68. RY*( 5) C 4 0.70 11.17 0.079 20. CR ( 1) C 3 /117. RY*( 1) H 12 0.54 10.64 0.067 20. CR ( 1) C 3 /120. BD*( 1) C 1 - C 2 0.68 10.61 0.076 20. CR ( 1) C 3 /129. BD*( 1) C 4 - C 5 0.77 10.56 0.081 20. CR ( 1) C 3 /130. BD*( 1) C 4 - H 11 0.67 10.53 0.075 21. CR ( 1) C 4 / 55. RY*( 2) C 3 1.86 10.79 0.127 21. CR ( 1) C 4 / 74. RY*( 1) C 5 1.66 11.24 0.122 21. CR ( 1) C 4 /116. RY*( 1) H 11 0.54 10.66 0.068 21. CR ( 1) C 4 /124. BD*( 1) C 2 - C 3 0.68 10.64 0.076 21. CR ( 1) C 4 /128. BD*( 1) C 3 - H 12 0.60 10.58 0.071 21. CR ( 1) C 4 /131. BD*( 1) C 5 - C 6 0.81 10.59 0.083 21. CR ( 1) C 4 /132. BD*( 1) C 5 - C 8 0.75 10.61 0.080 22. CR ( 1) C 5 / 65. RY*( 2) C 4 1.43 10.89 0.111 22. CR ( 1) C 5 / 85. RY*( 2) C 6 1.47 10.92 0.113 22. CR ( 1) C 5 / 95. RY*( 1) C 8 0.58 11.00 0.071 22. CR ( 1) C 5 / 96. RY*( 2) C 8 1.72 10.93 0.122 22. CR ( 1) C 5 /135. BD*( 1) C 8 -Cl 9 0.99 10.26 0.090 22. CR ( 1) C 5 /136. BD*( 1) C 8 - H 10 0.50 10.54 0.065 23. CR ( 1) C 6 / 35. RY*( 2) C 1 1.85 10.79 0.126 23. CR ( 1) C 6 / 75. RY*( 2) C 5 1.84 11.30 0.129 23. CR ( 1) C 6 / 94. RY*( 1) H 7 0.58 10.67 0.070 23. CR ( 1) C 6 /120. BD*( 1) C 1 - C 2 0.71 10.62 0.078 23. CR ( 1) C 6 /123. BD*( 1) C 1 - H 14 0.60 10.58 0.071 23. CR ( 1) C 6 /129. BD*( 1) C 4 - C 5 0.79 10.57 0.082 23. CR ( 1) C 6 /132. BD*( 1) C 5 - C 8 0.90 10.60 0.088 24. CR ( 1) C 8 / 74. RY*( 1) C 5 1.09 11.35 0.099 24. CR ( 1) C 8 / 75. RY*( 2) C 5 0.78 11.42 0.084 24. CR ( 1) C 8 / 77. RY*( 4) C 5 0.96 11.17 0.093 24. CR ( 1) C 8 /115. RY*( 1) H 10 0.69 10.77 0.077 24. CR ( 1) C 8 /129. BD*( 1) C 4 - C 5 0.69 10.69 0.077 24. CR ( 1) C 8 /131. BD*( 1) C 5 - C 6 1.22 10.70 0.103 24. CR ( 1) C 8 /132. BD*( 1) C 5 - C 8 1.13 10.72 0.099 24. CR ( 1) C 8 /135. BD*( 1) C 8 -Cl 9 1.99 10.37 0.129 26. CR ( 2)Cl 9 / 95. RY*( 1) C 8 2.38 11.51 0.148 26. CR ( 2)Cl 9 / 98. RY*( 4) C 8 0.66 12.03 0.080 26. CR ( 2)Cl 9 /132. BD*( 1) C 5 - C 8 0.90 11.12 0.090 30. LP*( 1) C 2 / 36. RY*( 3) C 1 1.06 1.92 0.064 30. LP*( 1) C 2 / 48. RY*( 5) C 2 2.98 0.88 0.073 30. LP*( 1) C 2 / 57. RY*( 4) C 3 1.83 1.32 0.070 30. LP*( 1) C 2 /122. BD*( 2) C 1 - C 6 39.12 0.15 0.098 30. LP*( 1) C 2 /127. BD*( 2) C 3 - C 4 41.21 0.14 0.098 31. LP ( 1)Cl 9 / 95. RY*( 1) C 8 3.59 1.85 0.073 31. LP ( 1)Cl 9 / 98. RY*( 4) C 8 0.63 2.37 0.034 31. LP ( 1)Cl 9 /132. BD*( 1) C 5 - C 8 1.56 1.46 0.043 31. LP ( 1)Cl 9 /136. BD*( 1) C 8 - H 10 0.93 1.39 0.032 32. LP ( 2)Cl 9 / 96. RY*( 2) C 8 1.30 1.18 0.035 32. LP ( 2)Cl 9 /132. BD*( 1) C 5 - C 8 6.22 0.86 0.066 32. LP ( 2)Cl 9 /136. BD*( 1) C 8 - H 10 5.22 0.79 0.058 33. LP ( 3)Cl 9 / 97. RY*( 3) C 8 1.03 1.70 0.040 33. LP ( 3)Cl 9 /100. RY*( 6) C 8 0.80 1.30 0.031 33. LP ( 3)Cl 9 /106. RY*( 2)Cl 9 0.86 0.99 0.028 33. LP ( 3)Cl 9 /133. BD*( 2) C 5 - C 8 28.03 0.31 0.084 122. BD*( 2) C 1 - C 6 / 38. RY*( 5) C 1 1.34 0.83 0.102 122. BD*( 2) C 1 - C 6 / 88. RY*( 5) C 6 0.95 1.33 0.109 127. BD*( 2) C 3 - C 4 / 56. RY*( 3) C 3 0.73 1.40 0.093 127. BD*( 2) C 3 - C 4 / 67. RY*( 4) C 4 1.27 1.07 0.108 133. BD*( 2) C 5 - C 8 / 78. RY*( 5) C 5 1.00 0.70 0.071 133. BD*( 2) C 5 - C 8 / 97. RY*( 3) C 8 0.83 1.39 0.091 133. BD*( 2) C 5 - C 8 /106. RY*( 2)Cl 9 0.70 0.68 0.059 133. BD*( 2) C 5 - C 8 /122. BD*( 2) C 1 - C 6 17.66 0.06 0.065 133. BD*( 2) C 5 - C 8 /127. BD*( 2) C 3 - C 4 17.74 0.05 0.062 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H6Cl) 1. BD ( 1) C 1 - C 2 1.98342 -0.87906 134(v),85(v),121(g),128(v) 55(v),124(g),123(g),125(g) 54(v) 2. BD ( 1) C 1 - C 6 1.98283 -0.90004 132(v),74(v),131(g),120(g) 125(v),45(v),134(g),123(g) 44(v) 3. BD ( 2) C 1 - C 6 1.65334 -0.44131 30(v),133(v),48(v),122(g) 4. BD ( 1) C 1 - H 14 1.98067 -0.69833 131(v),124(v),121(g),44(v) 84(v),120(g) 5. BD ( 1) C 2 - C 3 1.98333 -0.88216 130(v),126(g),65(v),123(v) 35(v),120(g),128(g),125(g) 34(v) 6. BD ( 1) C 2 - H 13 1.98282 -0.70618 126(v),121(v),54(v),34(v) 124(g) 7. BD ( 1) C 3 - C 4 1.98223 -0.90017 132(v),75(v),129(g),124(g) 125(v),45(v),130(g),128(g) 44(v) 8. BD ( 2) C 3 - C 4 1.63739 -0.44176 30(v),133(v),48(v),127(g) 57(g),78(v) 9. BD ( 1) C 3 - H 12 1.98020 -0.69892 129(v),120(v),44(v),126(g) 64(v),124(g) 10. BD ( 1) C 4 - C 5 1.96969 -0.87566 135(v),132(g),131(g),128(v) 126(g),134(v),55(v),54(v) 95(v),84(v),96(v),130(g) 11. BD ( 1) C 4 - H 11 1.98171 -0.71879 131(v),124(v),54(v),126(g) 74(v),75(v) 12. BD ( 1) C 5 - C 6 1.97603 -0.87949 132(g),129(g),123(v),121(g) 35(v),130(v),136(v),95(v) 34(v),134(g),64(v) 13. BD ( 1) C 5 - C 8 1.98701 -0.95624 131(g),129(g),64(v),84(v) 126(v),121(v),136(g),105(v) 14. BD ( 2) C 5 - C 8 1.59042 -0.47727 127(v),122(v),133(g),106(v) 86(v),66(v) 15. BD ( 1) C 6 - H 7 1.98104 -0.71466 129(v),120(v),34(v),121(g) 74(v),75(v),131(g) 16. BD ( 1) C 8 -Cl 9 1.99297 -0.97568 129(v),75(v),74(v),95(g) 17. BD ( 1) C 8 - H 10 1.98642 -0.76836 131(v),74(v),132(g),105(v) 135(g) 18. CR ( 1) C 1 1.99911 -10.24204 45(v),84(v),85(v),131(v) 87(v),124(v),134(v),119(v) 19. CR ( 1) C 2 1.99915 -10.26579 35(v),55(v),126(v),121(v) 128(v),118(v),123(v) 20. CR ( 1) C 3 1.99910 -10.24095 45(v),65(v),129(v),68(v) 120(v),130(v),64(v),117(v) 21. CR ( 1) C 4 1.99907 -10.26466 55(v),74(v),131(v),132(v) 124(v),128(v),116(v) 22. CR ( 1) C 5 1.99894 -10.26875 96(v),85(v),65(v),135(v) 95(v),136(v) 23. CR ( 1) C 6 1.99907 -10.25865 35(v),75(v),132(v),129(v) 120(v),123(v),94(v) 24. CR ( 1) C 8 1.99886 -10.37714 135(g),131(v),132(g),74(v) 77(v),75(v),129(v),115(v) 25. CR ( 1)Cl 9 2.00000 -100.35824 26. CR ( 2)Cl 9 1.99971 -10.77954 95(v),132(v),98(v) 27. CR ( 3)Cl 9 1.99991 -7.44066 28. CR ( 4)Cl 9 1.99996 -7.43518 29. CR ( 5)Cl 9 1.99997 -7.43647 30. LP*( 1) C 2 0.78949 -0.29341 127(v),122(v),48(g),57(v) 36(v) 31. LP ( 1)Cl 9 1.99310 -1.11992 95(v),132(v),136(v),98(v) 32. LP ( 2)Cl 9 1.96202 -0.51923 132(v),136(v),96(v) 33. LP ( 3)Cl 9 1.74541 -0.51485 133(v),97(v),106(g),100(v) 34. RY*( 1) C 1 0.00510 1.08244 35. RY*( 2) C 1 0.00303 0.53355 36. RY*( 3) C 1 0.00034 1.62313 37. RY*( 4) C 1 0.00027 1.00970 38. RY*( 5) C 1 0.00025 0.67961 39. RY*( 6) C 1 0.00010 2.13560 40. RY*( 7) C 1 0.00005 3.21433 41. RY*( 8) C 1 0.00000 1.49790 42. RY*( 9) C 1 0.00001 2.07143 43. RY*( 10) C 1 0.00001 2.70412 44. RY*( 1) C 2 0.00492 1.09889 45. RY*( 2) C 2 0.00253 0.54942 46. RY*( 3) C 2 0.00055 1.73361 47. RY*( 4) C 2 0.00018 0.91514 48. RY*( 5) C 2 0.00017 0.59073 49. RY*( 6) C 2 0.00012 2.13298 50. RY*( 7) C 2 0.00005 3.22273 51. RY*( 8) C 2 0.00001 2.33266 52. RY*( 9) C 2 0.00000 1.43042 53. RY*( 10) C 2 0.00001 2.42730 54. RY*( 1) C 3 0.00507 1.08157 55. RY*( 2) C 3 0.00308 0.53005 56. RY*( 3) C 3 0.00032 1.25167 57. RY*( 4) C 3 0.00029 1.02838 58. RY*( 5) C 3 0.00025 1.03644 59. RY*( 6) C 3 0.00009 2.14885 60. RY*( 7) C 3 0.00005 3.13388 61. RY*( 8) C 3 0.00001 2.06518 62. RY*( 9) C 3 0.00000 1.52074 63. RY*( 10) C 3 0.00001 2.75764 64. RY*( 1) C 4 0.00494 1.04790 65. RY*( 2) C 4 0.00265 0.62443 66. RY*( 3) C 4 0.00076 1.33503 67. RY*( 4) C 4 0.00029 0.91444 68. RY*( 5) C 4 0.00027 0.93038 69. RY*( 6) C 4 0.00008 2.16649 70. RY*( 7) C 4 0.00004 2.84758 71. RY*( 8) C 4 0.00002 2.30293 72. RY*( 9) C 4 0.00000 1.50242 73. RY*( 10) C 4 0.00001 2.86684 74. RY*( 1) C 5 0.00668 0.97328 75. RY*( 2) C 5 0.00449 1.03797 76. RY*( 3) C 5 0.00067 1.68551 77. RY*( 4) C 5 0.00065 0.78794 78. RY*( 5) C 5 0.00055 0.49177 79. RY*( 6) C 5 0.00027 1.70217 80. RY*( 7) C 5 0.00018 2.70986 81. RY*( 8) C 5 0.00012 2.16513 82. RY*( 9) C 5 0.00005 3.14893 83. RY*( 10) C 5 0.00002 2.38664 84. RY*( 1) C 6 0.00494 0.99956 85. RY*( 2) C 6 0.00311 0.64667 86. RY*( 3) C 6 0.00082 1.08059 87. RY*( 4) C 6 0.00027 0.96540 88. RY*( 5) C 6 0.00022 1.17845 89. RY*( 6) C 6 0.00008 2.17679 90. RY*( 7) C 6 0.00004 3.40772 91. RY*( 8) C 6 0.00003 2.03200 92. RY*( 9) C 6 0.00000 1.51087 93. RY*( 10) C 6 0.00001 2.58199 94. RY*( 1) H 7 0.00119 0.41102 95. RY*( 1) C 8 0.00651 0.72909 96. RY*( 2) C 8 0.00542 0.66424 97. RY*( 3) C 8 0.00253 1.18443 98. RY*( 4) C 8 0.00118 1.25289 99. RY*( 5) C 8 0.00019 1.57404 100. RY*( 6) C 8 0.00012 0.78207 101. RY*( 7) C 8 0.00004 3.21799 102. RY*( 8) C 8 0.00001 1.49092 103. RY*( 9) C 8 0.00001 1.71105 104. RY*( 10) C 8 0.00001 2.49134 105. RY*( 1)Cl 9 0.00298 0.44746 106. RY*( 2)Cl 9 0.00239 0.47451 107. RY*( 3)Cl 9 0.00042 0.35837 108. RY*( 4)Cl 9 0.00006 0.96203 109. RY*( 5)Cl 9 0.00002 0.54617 110. RY*( 6)Cl 9 0.00001 0.72862 111. RY*( 7)Cl 9 0.00002 0.75682 112. RY*( 8)Cl 9 0.00000 0.64456 113. RY*( 9)Cl 9 0.00001 0.32464 114. RY*( 10)Cl 9 0.00000 3.97336 115. RY*( 1) H 10 0.00204 0.39090 116. RY*( 1) H 11 0.00089 0.39904 117. RY*( 1) H 12 0.00063 0.40339 118. RY*( 1) H 13 0.00065 0.40148 119. RY*( 1) H 14 0.00063 0.40411 120. BD*( 1) C 1 - C 2 0.01480 0.36424 121. BD*( 1) C 1 - C 6 0.01286 0.41246 122. BD*( 2) C 1 - C 6 0.16823 -0.14735 127(r),133(v),30(v),38(g) 88(g) 123. BD*( 1) C 1 - H 14 0.01121 0.31885 124. BD*( 1) C 2 - C 3 0.01454 0.37132 125. BD*( 1) C 2 - H 13 0.00979 0.31339 126. BD*( 1) C 3 - C 4 0.01277 0.40673 127. BD*( 2) C 3 - C 4 0.18604 -0.15109 122(r),133(v),30(v),67(g) 56(g) 128. BD*( 1) C 3 - H 12 0.01132 0.31811 129. BD*( 1) C 4 - C 5 0.02400 0.31509 130. BD*( 1) C 4 - H 11 0.01075 0.29392 131. BD*( 1) C 5 - C 6 0.02619 0.32204 132. BD*( 1) C 5 - C 8 0.03029 0.34408 133. BD*( 2) C 5 - C 8 0.21914 -0.20589 122(v),127(v),78(g),97(g) 106(v) 134. BD*( 1) C 6 - H 7 0.01215 0.29956 135. BD*( 1) C 8 -Cl 9 0.01409 -0.01077 136. BD*( 1) C 8 - H 10 0.02037 0.26880 ------------------------------- Total Lewis 62.32489 ( 97.3826%) Valence non-Lewis 1.58803 ( 2.4813%) Rydberg non-Lewis 0.08707 ( 0.1361%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C7H6Cl1(1+)\AVANAARTSEN\12-Feb -2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\Benzyl chloride cation\\1,1\C\C,1,1.411062672\C,2,1.405832289,1, 121.748738\C,3,1.379672551,2,119.3497978,1,0.,0\C,4,1.436659323,3,119. 8815698,2,0.,0\C,1,1.376799025,2,119.8095161,3,0.,0\H,6,1.084849393,1, 120.7958458,2,180.,0\C,5,1.388458249,4,116.7922929,3,180.,0\Cl,8,1.676 824982,5,125.9842941,4,180.,0\H,8,1.088085928,5,120.3310896,4,0.,0\H,4 ,1.086239854,3,120.6780145,2,180.,0\H,3,1.084711672,2,120.1532529,1,18 0.,0\H,2,1.086633064,1,119.0639358,6,180.,0\H,1,1.084807244,2,119.8179 451,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-730.2616094\RMSD =8.075e-09\Dipole=-0.2054277,0.,0.7190447\Quadrupole=6.8519191,-10.851 9508,4.0000317,0.,-4.5600229,0.\PG=CS [SG(C7H6Cl1)]\\@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 33.5 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 12 20:03:35 2019.