Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379148/Gau-32208.inp" -scrdir="/scratch/webmo-13362/379148/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 32209. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-May-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---------------------------- C5H7(-1) isopropyl acetylide ---------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 C 10 B10 2 A9 1 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.54744 B2 1.09587 B3 1.09768 B4 1.10371 B5 1.54744 B6 1.09587 B7 1.10371 B8 1.09768 B9 1.46922 B10 1.25082 B11 1.11075 A1 110.16938 A2 109.88921 A3 112.36713 A4 109.48167 A5 110.16938 A6 112.36713 A7 109.88921 A8 112.0917 A9 144.48517 A10 105.88605 D1 118.05526 D2 -121.1759 D3 178.06104 D4 -178.06104 D5 -56.88514 D6 63.88371 D7 -56.90058 D8 178.24252 D9 64.32305 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 1.547444 3 1 0 1.028669 0.000000 1.925296 4 1 0 -0.485468 0.910913 1.920876 5 1 0 -0.528367 -0.873267 1.967449 6 6 0 -1.458015 -0.049360 -0.516081 7 1 0 -1.470179 -0.084596 -1.611317 8 1 0 -2.010682 -0.923450 -0.130467 9 1 0 -1.992672 0.859888 -0.212266 10 6 0 0.743425 1.140437 -0.552558 11 6 0 1.359998 2.127086 -1.011808 12 1 0 0.462901 -0.962829 -0.304039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547444 0.000000 3 H 2.182871 1.095871 0.000000 4 H 2.180644 1.097676 1.767030 0.000000 5 H 2.216443 1.103708 1.785703 1.785303 0.000000 6 C 1.547444 2.527128 3.485162 2.794052 2.776866 7 H 2.182871 3.485162 4.331170 3.799616 3.783725 8 H 2.216443 2.776866 3.783725 3.146295 2.569246 9 H 2.180644 2.794052 3.799616 2.612386 3.146295 10 C 1.469216 2.502655 2.742575 2.771414 3.467404 11 C 2.719898 3.594977 3.641546 3.672255 4.630768 12 H 1.110746 2.137593 2.493405 3.059503 2.479978 6 7 8 9 10 6 C 0.000000 7 H 1.095871 0.000000 8 H 1.103708 1.785703 0.000000 9 H 1.097676 1.767030 1.785303 0.000000 10 C 2.502655 2.742575 3.467404 2.771414 0.000000 11 C 3.594977 3.641546 4.630768 3.672255 1.250820 12 H 2.137593 2.493405 2.479978 3.059503 2.136395 11 12 11 C 0.000000 12 H 3.294434 0.000000 Stoichiometry C5H7(1-) Framework group CS[SG(C3H),X(C2H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431457 0.240346 0.000000 2 6 0 0.029462 1.005553 1.263564 3 1 0 -0.320953 0.491257 2.165585 4 1 0 1.126042 1.029816 1.306193 5 1 0 -0.342808 2.044371 1.284623 6 6 0 0.029462 1.005553 -1.263564 7 1 0 -0.320953 0.491257 -2.165585 8 1 0 -0.342808 2.044371 -1.284623 9 1 0 1.126042 1.029816 -1.306193 10 6 0 0.029462 -1.154699 0.000000 11 6 0 0.445797 -2.334197 0.000000 12 1 0 -1.540917 0.293780 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0267524 3.9885991 2.9243587 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 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 **** 4 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 **** 5 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 **** 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 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 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 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 **** 11 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 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 149.5525340697 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 89 RedAO= T EigKep= 2.01D-03 NBF= 56 33 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 56 33 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=12110553. 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) = -194.637645586 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0091 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.02685 -10.02098 -10.02097 -9.88641 -9.87323 Alpha occ. eigenvalues -- -0.62360 -0.52491 -0.46300 -0.39640 -0.30026 Alpha occ. eigenvalues -- -0.27848 -0.24713 -0.23010 -0.19516 -0.17786 Alpha occ. eigenvalues -- -0.17487 0.01740 0.01766 0.01868 Alpha virt. eigenvalues -- 0.23858 0.28326 0.29038 0.29583 0.31079 Alpha virt. eigenvalues -- 0.32203 0.33668 0.33991 0.35671 0.41615 Alpha virt. eigenvalues -- 0.44106 0.46773 0.63616 0.66046 0.68881 Alpha virt. eigenvalues -- 0.69716 0.74463 0.75237 0.79450 0.84127 Alpha virt. eigenvalues -- 0.84842 0.91490 0.91717 0.92458 0.93575 Alpha virt. eigenvalues -- 1.00803 1.02521 1.03559 1.03726 1.05637 Alpha virt. eigenvalues -- 1.06542 1.08795 1.10597 1.11968 1.13278 Alpha virt. eigenvalues -- 1.24828 1.46270 1.51756 1.52392 1.59619 Alpha virt. eigenvalues -- 1.61545 1.84786 1.85494 1.90325 1.91238 Alpha virt. eigenvalues -- 1.94859 1.97275 2.06961 2.13954 2.18120 Alpha virt. eigenvalues -- 2.21502 2.23054 2.25175 2.27101 2.36329 Alpha virt. eigenvalues -- 2.40775 2.42452 2.52512 2.53489 2.63485 Alpha virt. eigenvalues -- 2.77868 2.78004 3.00352 3.06892 3.47958 Alpha virt. eigenvalues -- 4.32100 4.35454 4.43243 4.55834 4.93373 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.02685 -10.02098 -10.02097 -9.88641 -9.87323 1 1 C 1S 0.99304 0.00000 -0.02348 -0.00121 0.00013 2 2S 0.05044 0.00000 -0.00124 0.00025 0.00020 3 2PX 0.00007 0.00000 -0.00004 -0.00020 0.00001 4 2PY 0.00028 0.00000 -0.00004 0.00063 -0.00004 5 2PZ 0.00000 -0.00008 0.00000 0.00000 0.00000 6 3S -0.02793 0.00000 0.00360 0.00100 -0.00206 7 3PX -0.00221 0.00000 0.00014 -0.00035 -0.00025 8 3PY 0.00168 0.00000 0.00212 -0.00141 0.00094 9 3PZ 0.00000 0.00247 0.00000 0.00000 0.00000 10 4XX -0.00837 0.00000 0.00008 -0.00014 0.00009 11 4YY -0.00853 0.00000 -0.00009 -0.00095 0.00020 12 4ZZ -0.00856 0.00000 -0.00014 -0.00019 0.00009 13 4XY 0.00000 0.00000 -0.00005 0.00032 -0.00004 14 4XZ 0.00000 -0.00008 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00013 0.00000 0.00000 0.00000 16 2 C 1S 0.01642 0.70215 0.70188 -0.00003 0.00001 17 2S 0.00059 0.03548 0.03510 -0.00031 0.00006 18 2PX 0.00002 0.00007 0.00002 -0.00005 0.00000 19 2PY -0.00007 0.00014 0.00005 0.00016 -0.00006 20 2PZ -0.00008 -0.00002 0.00016 0.00002 -0.00003 21 3S 0.00549 -0.01245 -0.01123 0.00102 -0.00008 22 3PX -0.00060 -0.00015 0.00027 0.00032 -0.00006 23 3PY -0.00119 0.00001 0.00047 -0.00109 0.00012 24 3PZ -0.00205 0.00096 0.00010 -0.00048 0.00000 25 4XX -0.00023 -0.00636 -0.00649 -0.00008 0.00004 26 4YY -0.00033 -0.00639 -0.00649 -0.00003 0.00002 27 4ZZ -0.00040 -0.00647 -0.00649 0.00000 0.00003 28 4XY -0.00005 -0.00003 0.00000 0.00000 0.00002 29 4XZ -0.00015 -0.00003 -0.00006 0.00001 -0.00001 30 4YZ -0.00010 -0.00005 -0.00004 0.00008 0.00001 31 3 H 1S -0.00018 -0.00005 -0.00005 -0.00015 0.00001 32 2S -0.00011 0.00151 0.00218 0.00001 0.00005 33 4 H 1S -0.00022 0.00002 -0.00007 -0.00018 0.00001 34 2S 0.00000 0.00225 0.00172 -0.00008 0.00005 35 5 H 1S -0.00017 -0.00001 -0.00010 0.00006 0.00000 36 2S -0.00028 0.00215 0.00164 0.00052 -0.00012 37 6 C 1S 0.01642 -0.70215 0.70188 -0.00003 0.00001 38 2S 0.00059 -0.03548 0.03510 -0.00031 0.00006 39 2PX 0.00002 -0.00007 0.00002 -0.00005 0.00000 40 2PY -0.00007 -0.00014 0.00005 0.00016 -0.00006 41 2PZ 0.00008 -0.00002 -0.00016 -0.00002 0.00003 42 3S 0.00549 0.01245 -0.01123 0.00102 -0.00008 43 3PX -0.00060 0.00015 0.00027 0.00032 -0.00006 44 3PY -0.00119 -0.00001 0.00047 -0.00109 0.00012 45 3PZ 0.00205 0.00096 -0.00010 0.00048 0.00000 46 4XX -0.00023 0.00636 -0.00649 -0.00008 0.00004 47 4YY -0.00033 0.00639 -0.00649 -0.00003 0.00002 48 4ZZ -0.00040 0.00647 -0.00649 0.00000 0.00003 49 4XY -0.00005 0.00003 0.00000 0.00000 0.00002 50 4XZ 0.00015 -0.00003 0.00006 -0.00001 0.00001 51 4YZ 0.00010 -0.00005 0.00004 -0.00008 -0.00001 52 7 H 1S -0.00018 0.00005 -0.00005 -0.00015 0.00001 53 2S -0.00011 -0.00151 0.00218 0.00001 0.00005 54 8 H 1S -0.00017 0.00001 -0.00010 0.00006 0.00000 55 2S -0.00028 -0.00215 0.00164 0.00052 -0.00012 56 9 H 1S -0.00022 -0.00002 -0.00007 -0.00018 0.00001 57 2S 0.00000 -0.00225 0.00172 -0.00008 0.00005 58 10 C 1S 0.00101 0.00000 -0.00011 0.99053 -0.06392 59 2S -0.00010 0.00000 -0.00030 0.04906 -0.00402 60 2PX 0.00011 0.00000 0.00000 -0.00026 -0.00033 61 2PY -0.00026 0.00000 -0.00016 0.00104 0.00091 62 2PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 63 3S 0.00434 0.00000 0.00057 -0.01009 0.00738 64 3PX -0.00254 0.00000 -0.00048 0.00027 0.00020 65 3PY 0.00841 0.00000 0.00217 -0.00131 -0.00042 66 3PZ 0.00000 0.00010 0.00000 0.00000 0.00000 67 4XX -0.00012 0.00000 -0.00015 -0.00990 0.00023 68 4YY -0.00050 0.00000 0.00000 -0.00857 -0.00037 69 4ZZ -0.00011 0.00000 -0.00003 -0.01011 0.00032 70 4XY 0.00022 0.00000 -0.00002 -0.00057 0.00028 71 4XZ 0.00000 0.00010 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00007 0.00000 0.00000 0.00000 73 11 C 1S 0.00003 0.00000 0.00001 0.06303 0.99079 74 2S 0.00013 0.00000 -0.00001 0.00211 0.04789 75 2PX -0.00010 0.00000 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4ZZ 0.00000 0.00028 0.00001 0.00097 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00171 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00003 0.00004 0.00000 -0.00003 86 87 88 89 86 4XZ 0.00017 87 4YZ 0.00000 0.00133 88 12 H 1S 0.00000 0.00000 0.21968 89 2S 0.00000 0.00000 0.14195 0.25058 Gross orbital populations: 1 1 1 C 1S 1.99248 2 2S 0.68083 3 2PX 0.69659 4 2PY 0.70891 5 2PZ 0.66286 6 3S 0.58053 7 3PX 0.26710 8 3PY 0.31281 9 3PZ 0.20941 10 4XX 0.00745 11 4YY -0.00190 12 4ZZ -0.00547 13 4XY 0.00729 14 4XZ 0.00444 15 4YZ 0.01436 16 2 C 1S 1.99195 17 2S 0.68474 18 2PX 0.70315 19 2PY 0.69065 20 2PZ 0.70360 21 3S 0.61486 22 3PX 0.35024 23 3PY 0.30228 24 3PZ 0.33698 25 4XX 0.00736 26 4YY 0.00435 27 4ZZ 0.00182 28 4XY 0.00362 29 4XZ 0.00388 30 4YZ 0.00651 31 3 H 1S 0.52858 32 2S 0.35090 33 4 H 1S 0.52764 34 2S 0.35518 35 5 H 1S 0.53182 36 2S 0.40114 37 6 C 1S 1.99195 38 2S 0.68474 39 2PX 0.70315 40 2PY 0.69065 41 2PZ 0.70360 42 3S 0.61486 43 3PX 0.35024 44 3PY 0.30228 45 3PZ 0.33698 46 4XX 0.00736 47 4YY 0.00435 48 4ZZ 0.00182 49 4XY 0.00362 50 4XZ 0.00388 51 4YZ 0.00651 52 7 H 1S 0.52858 53 2S 0.35090 54 8 H 1S 0.53182 55 2S 0.40114 56 9 H 1S 0.52764 57 2S 0.35518 58 10 C 1S 1.99184 59 2S 0.69919 60 2PX 0.64628 61 2PY 0.75249 62 2PZ 0.63490 63 3S 0.47514 64 3PX 0.41955 65 3PY 0.01284 66 3PZ 0.50701 67 4XX -0.01993 68 4YY 0.00608 69 4ZZ -0.02299 70 4XY 0.00587 71 4XZ 0.00045 72 4YZ 0.00497 73 11 C 1S 1.99273 74 2S 0.73809 75 2PX 0.48252 76 2PY 0.78217 77 2PZ 0.44101 78 3S 0.89128 79 3PX 0.37294 80 3PY 0.60829 81 3PZ 0.34925 82 4XX -0.02238 83 4YY -0.01730 84 4ZZ -0.02316 85 4XY 0.01006 86 4XZ 0.00113 87 4YZ 0.00899 88 12 H 1S 0.53625 89 2S 0.39423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.321669 0.341825 -0.026898 -0.028469 -0.024484 0.341825 2 C 0.341825 5.233746 0.361136 0.352189 0.302072 -0.051507 3 H -0.026898 0.361136 0.606612 -0.032259 -0.035059 0.006655 4 H -0.028469 0.352189 -0.032259 0.614576 -0.033704 -0.009840 5 H -0.024484 0.302072 -0.035059 -0.033704 0.719290 -0.003358 6 C 0.341825 -0.051507 0.006655 -0.009840 -0.003358 5.233746 7 H -0.026898 0.006655 -0.000223 -0.000111 -0.000293 0.361136 8 H -0.024484 -0.003358 -0.000293 0.000266 0.003328 0.302072 9 H -0.028469 -0.009840 -0.000111 0.007154 0.000266 0.352189 10 C 0.198014 -0.058233 0.003237 0.003786 0.004872 -0.058233 11 C -0.241665 -0.000627 0.001271 0.001347 -0.000096 -0.000627 12 H 0.335710 -0.068053 -0.004590 0.007885 0.000129 -0.068053 7 8 9 10 11 12 1 C -0.026898 -0.024484 -0.028469 0.198014 -0.241665 0.335710 2 C 0.006655 -0.003358 -0.009840 -0.058233 -0.000627 -0.068053 3 H -0.000223 -0.000293 -0.000111 0.003237 0.001271 -0.004590 4 H -0.000111 0.000266 0.007154 0.003786 0.001347 0.007885 5 H -0.000293 0.003328 0.000266 0.004872 -0.000096 0.000129 6 C 0.361136 0.302072 0.352189 -0.058233 -0.000627 -0.068053 7 H 0.606612 -0.035059 -0.032259 0.003237 0.001271 -0.004590 8 H -0.035059 0.719290 -0.033704 0.004872 -0.000096 0.000129 9 H -0.032259 -0.033704 0.614576 0.003786 0.001347 0.007885 10 C 0.003237 0.004872 0.003786 4.984589 1.055792 -0.032037 11 C 0.001271 -0.000096 0.001347 1.055792 5.795783 0.001925 12 H -0.004590 0.000129 0.007885 -0.032037 0.001925 0.754147 Mulliken charges: 1 1 C -0.137677 2 C -0.406006 3 H 0.120522 4 H 0.117181 5 H 0.067038 6 C -0.406006 7 H 0.120522 8 H 0.067038 9 H 0.117181 10 C -0.113682 11 C -0.615625 12 H 0.069515 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068162 2 C -0.101265 6 C -0.101265 10 C -0.113682 11 C -0.615625 Electronic spatial extent (au): = 481.9345 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6818 Y= 8.6486 Z= 0.0000 Tot= 8.8106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8924 YY= -61.3275 ZZ= -36.3457 XY= 5.0213 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6294 YY= -16.8056 ZZ= 8.1762 XY= 5.0213 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5521 YYY= 75.6611 ZZZ= 0.0000 XYY= -13.9225 XXY= 8.2593 XXZ= 0.0000 XZZ= -1.5206 YZZ= 1.8516 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -78.7902 YYYY= -630.7424 ZZZZ= -223.9765 XXXY= 27.5769 XXXZ= 0.0000 YYYX= 60.9290 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -97.3643 XXZZ= -50.0586 YYZZ= -118.6893 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.4005 N-N= 1.495525340697D+02 E-N=-7.570935061037D+02 KE= 1.928887586679D+02 Symmetry A' KE= 1.497339157487D+02 Symmetry A" KE= 4.315484291921D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.026852 15.890659 2 O -10.020984 15.883478 3 O -10.020973 15.882325 4 O -9.886414 15.874380 5 O -9.873234 15.886674 6 O -0.623596 1.330995 7 O -0.524908 1.324967 8 O -0.462999 1.540023 9 O -0.396399 1.563093 10 O -0.300264 1.005513 11 O -0.278478 0.980847 12 O -0.247126 1.023703 13 O -0.230100 1.000517 14 O -0.195156 1.358633 15 O -0.177864 1.247496 16 O -0.174874 1.097158 17 O 0.017396 1.097261 18 O 0.017660 1.066488 19 O 0.018680 1.390170 20 V 0.238575 0.916974 21 V 0.283260 1.167505 22 V 0.290380 0.917317 23 V 0.295831 0.866300 24 V 0.310790 0.994311 25 V 0.322025 0.997648 26 V 0.336679 1.434051 27 V 0.339911 0.981087 28 V 0.356706 1.196737 29 V 0.416150 1.367169 30 V 0.441056 1.384747 31 V 0.467735 1.816534 32 V 0.636157 1.368817 33 V 0.660465 1.715669 34 V 0.688805 1.504314 35 V 0.697160 1.709100 36 V 0.744626 2.038403 37 V 0.752368 2.042154 38 V 0.794505 2.458142 39 V 0.841268 2.289187 40 V 0.848423 2.144489 41 V 0.914903 2.305518 42 V 0.917171 2.103606 43 V 0.924578 2.286365 44 V 0.935753 2.039202 45 V 1.008028 2.269910 46 V 1.025214 2.644545 47 V 1.035586 2.476322 48 V 1.037260 2.428633 49 V 1.056372 2.610980 50 V 1.065416 2.700692 51 V 1.087946 2.212846 52 V 1.105970 2.451131 53 V 1.119683 2.551130 54 V 1.132782 2.696621 55 V 1.248281 2.939609 56 V 1.462701 2.468356 57 V 1.517563 2.313465 58 V 1.523922 2.580679 59 V 1.596192 2.572441 60 V 1.615446 2.600211 61 V 1.847863 2.668623 62 V 1.854944 2.759336 63 V 1.903251 2.775366 64 V 1.912381 2.867042 65 V 1.948587 3.064123 66 V 1.972747 2.916084 67 V 2.069613 3.180662 68 V 2.139540 3.250728 69 V 2.181202 3.216711 70 V 2.215023 3.268871 71 V 2.230537 3.121577 72 V 2.251752 3.099953 73 V 2.271014 3.374033 74 V 2.363292 3.546095 75 V 2.407745 3.609903 76 V 2.424517 3.580356 77 V 2.525120 3.665030 78 V 2.534889 3.728630 79 V 2.634852 3.999949 80 V 2.778677 4.321559 81 V 2.780036 4.127657 82 V 3.003518 4.083486 83 V 3.068918 4.215200 84 V 3.479576 5.978138 85 V 4.320999 10.111927 86 V 4.354545 9.959313 87 V 4.432427 10.260626 88 V 4.558338 10.319598 89 V 4.933725 10.289609 Total kinetic energy from orbitals= 1.928887586679D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379148/Gau-32209.EIn" output file "/scratch/webmo-13362/379148/Gau-32209.EOu" message file "/scratch/webmo-13362/379148/Gau-32209.EMs" fchk file "/scratch/webmo-13362/379148/Gau-32209.EFC" mat. el file "/scratch/webmo-13362/379148/Gau-32209.EUF" Writing Wrt12E file "/scratch/webmo-13362/379148/Gau-32209.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 4005 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: C5H7(-1) isopropyl acetylide NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.02680 2 C 1 s Val( 2s) 0.97444 0.06027 3 C 1 s Ryd( 3s) 0.00148 1.68395 4 C 1 s Ryd( 4s) 0.00004 4.65482 5 C 1 px Val( 2p) 1.18322 0.10573 6 C 1 px Ryd( 3p) 0.00233 1.03384 7 C 1 py Val( 2p) 1.08846 0.14571 8 C 1 py Ryd( 3p) 0.00222 0.81979 9 C 1 pz Val( 2p) 1.01452 0.13083 10 C 1 pz Ryd( 3p) 0.00153 0.90482 11 C 1 dxy Ryd( 3d) 0.00071 2.22891 12 C 1 dxz Ryd( 3d) 0.00034 2.17925 13 C 1 dyz Ryd( 3d) 0.00120 2.37766 14 C 1 dx2y2 Ryd( 3d) 0.00150 2.44911 15 C 1 dz2 Ryd( 3d) 0.00086 2.36667 16 C 2 s Cor( 1s) 1.99999 -10.02094 17 C 2 s Val( 2s) 1.11229 -0.02614 18 C 2 s Ryd( 3s) 0.00050 1.49270 19 C 2 s Ryd( 4s) 0.00002 4.32143 20 C 2 px Val( 2p) 1.21720 0.07959 21 C 2 px Ryd( 3p) 0.00099 0.79949 22 C 2 py Val( 2p) 1.17036 0.08808 23 C 2 py Ryd( 3p) 0.00117 0.84094 24 C 2 pz Val( 2p) 1.14790 0.09195 25 C 2 pz Ryd( 3p) 0.00156 0.77271 26 C 2 dxy Ryd( 3d) 0.00048 2.09647 27 C 2 dxz Ryd( 3d) 0.00041 2.09645 28 C 2 dyz Ryd( 3d) 0.00074 2.24854 29 C 2 dx2y2 Ryd( 3d) 0.00146 2.30565 30 C 2 dz2 Ryd( 3d) 0.00119 2.26160 31 H 3 s Val( 1s) 0.77463 0.25205 32 H 3 s Ryd( 2s) 0.00148 0.80831 33 H 4 s Val( 1s) 0.78275 0.24500 34 H 4 s Ryd( 2s) 0.00233 0.82039 35 H 5 s Val( 1s) 0.81211 0.21738 36 H 5 s Ryd( 2s) 0.00262 0.81075 37 C 6 s Cor( 1s) 1.99999 -10.02094 38 C 6 s Val( 2s) 1.11229 -0.02614 39 C 6 s Ryd( 3s) 0.00050 1.49270 40 C 6 s Ryd( 4s) 0.00002 4.32143 41 C 6 px Val( 2p) 1.21720 0.07959 42 C 6 px Ryd( 3p) 0.00099 0.79949 43 C 6 py Val( 2p) 1.17036 0.08808 44 C 6 py Ryd( 3p) 0.00117 0.84094 45 C 6 pz Val( 2p) 1.14790 0.09195 46 C 6 pz Ryd( 3p) 0.00156 0.77271 47 C 6 dxy Ryd( 3d) 0.00048 2.09647 48 C 6 dxz Ryd( 3d) 0.00041 2.09645 49 C 6 dyz Ryd( 3d) 0.00074 2.24854 50 C 6 dx2y2 Ryd( 3d) 0.00146 2.30565 51 C 6 dz2 Ryd( 3d) 0.00119 2.26160 52 H 7 s Val( 1s) 0.77463 0.25205 53 H 7 s Ryd( 2s) 0.00148 0.80831 54 H 8 s Val( 1s) 0.81211 0.21738 55 H 8 s Ryd( 2s) 0.00262 0.81075 56 H 9 s Val( 1s) 0.78275 0.24500 57 H 9 s Ryd( 2s) 0.00233 0.82039 58 C 10 s Cor( 1s) 2.00000 -9.88633 59 C 10 s Val( 2s) 0.91977 0.20126 60 C 10 s Ryd( 3s) 0.00443 1.07084 61 C 10 s Ryd( 4s) 0.00005 4.46323 62 C 10 px Val( 2p) 1.19845 0.18622 63 C 10 px Ryd( 3p) 0.00455 0.97099 64 C 10 py Val( 2p) 1.14272 0.28819 65 C 10 py Ryd( 3p) 0.01555 1.26477 66 C 10 pz Val( 2p) 1.20706 0.17368 67 C 10 pz Ryd( 3p) 0.00390 0.96180 68 C 10 dxy Ryd( 3d) 0.00058 2.60835 69 C 10 dxz Ryd( 3d) 0.00004 2.09188 70 C 10 dyz Ryd( 3d) 0.00044 2.36959 71 C 10 dx2y2 Ryd( 3d) 0.00075 2.72780 72 C 10 dz2 Ryd( 3d) 0.00030 2.32500 73 C 11 s Cor( 1s) 1.99999 -9.87323 74 C 11 s Val( 2s) 1.51361 0.12960 75 C 11 s Ryd( 3s) 0.00464 1.34294 76 C 11 s Ryd( 4s) 0.00001 4.25096 77 C 11 px Val( 2p) 0.81773 0.24592 78 C 11 px Ryd( 3p) 0.00109 0.88172 79 C 11 py Val( 2p) 1.26682 0.31175 80 C 11 py Ryd( 3p) 0.00527 0.83431 81 C 11 pz Val( 2p) 0.75606 0.23673 82 C 11 pz Ryd( 3p) 0.00041 0.88761 83 C 11 dxy Ryd( 3d) 0.00159 2.45885 84 C 11 dxz Ryd( 3d) 0.00018 2.09352 85 C 11 dyz Ryd( 3d) 0.00143 2.31691 86 C 11 dx2y2 Ryd( 3d) 0.00156 2.51632 87 C 11 dz2 Ryd( 3d) 0.00052 2.25019 88 H 12 s Val( 1s) 0.78958 0.24914 89 H 12 s Ryd( 2s) 0.00372 0.83691 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.27283 1.99999 4.26064 0.01220 6.27283 C 2 -0.65628 1.99999 4.64775 0.00853 6.65628 H 3 0.22389 0.00000 0.77463 0.00148 0.77611 H 4 0.21492 0.00000 0.78275 0.00233 0.78508 H 5 0.18526 0.00000 0.81211 0.00262 0.81474 C 6 -0.65628 1.99999 4.64775 0.00853 6.65628 H 7 0.22389 0.00000 0.77463 0.00148 0.77611 H 8 0.18526 0.00000 0.81211 0.00262 0.81474 H 9 0.21492 0.00000 0.78275 0.00233 0.78508 C 10 -0.49857 2.00000 4.46800 0.03058 6.49857 C 11 -0.37090 1.99999 4.35421 0.01669 6.37090 H 12 0.20670 0.00000 0.78958 0.00372 0.79330 ==================================================================== * Total * -1.00000 9.99997 27.90692 0.09311 38.00000 Natural Population --------------------------------------------------------- Core 9.99997 ( 99.9997% of 10) Valence 27.90692 ( 99.6676% of 28) Natural Minimal Basis 37.90689 ( 99.7550% of 38) Natural Rydberg Basis 0.09311 ( 0.2450% of 38) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.97)2p( 3.29)3p( 0.01) C 2 [core]2s( 1.11)2p( 3.54) H 3 1s( 0.77) H 4 1s( 0.78) H 5 1s( 0.81) C 6 [core]2s( 1.11)2p( 3.54) H 7 1s( 0.77) H 8 1s( 0.81) H 9 1s( 0.78) C 10 [core]2s( 0.92)2p( 3.55)3p( 0.02) C 11 [core]2s( 1.51)2p( 2.84)3p( 0.01)3d( 0.01) H 12 1s( 0.79) 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 37.71957 0.28043 5 13 0 1 0 0 2 2 1.40 37.71957 0.28043 5 13 0 1 0 0 3 2 1.90 37.71957 0.28043 5 13 0 1 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99997 (100.000% of 10) Valence Lewis 27.71959 ( 98.999% of 28) ================== ============================= Total Lewis 37.71957 ( 99.262% of 38) ----------------------------------------------------- Valence non-Lewis 0.22195 ( 0.584% of 38) Rydberg non-Lewis 0.05848 ( 0.154% of 38) ================== ============================= Total non-Lewis 0.28043 ( 0.738% of 38) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) 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. (1.99999) 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 4. (2.00000) CR ( 1) C 10 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. (1.99999) CR ( 1) C 11 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. (1.96478) LP ( 1) C 11 s( 58.42%)p 0.71( 41.55%)d 0.00( 0.03%) 0.0000 0.7641 0.0213 -0.0005 0.2132 -0.0152 -0.6065 0.0436 0.0000 0.0000 0.0092 0.0000 0.0000 0.0114 0.0085 7. (1.98062) BD ( 1) C 1- C 2 ( 49.40%) 0.7029* C 1 s( 24.93%)p 3.01( 75.02%)d 0.00( 0.05%) 0.0000 0.4993 0.0056 0.0008 0.2663 -0.0071 0.4237 -0.0004 0.7068 0.0122 0.0059 0.0089 0.0161 -0.0037 0.0095 ( 50.60%) 0.7113* C 2 s( 29.67%)p 2.37( 70.28%)d 0.00( 0.04%) 0.0000 0.5447 -0.0029 -0.0033 -0.2584 -0.0068 -0.4008 0.0004 -0.6894 0.0071 0.0056 0.0091 0.0142 -0.0019 0.0113 8. (1.98062) BD ( 1) C 1- C 6 ( 49.40%) 0.7029* C 1 s( 24.93%)p 3.01( 75.02%)d 0.00( 0.05%) 0.0000 0.4993 0.0056 0.0008 0.2663 -0.0071 0.4237 -0.0004 -0.7068 -0.0122 0.0059 -0.0089 -0.0161 -0.0037 0.0095 ( 50.60%) 0.7113* C 6 s( 29.67%)p 2.37( 70.28%)d 0.00( 0.04%) 0.0000 0.5447 -0.0029 -0.0033 -0.2584 -0.0068 -0.4008 0.0004 0.6894 -0.0071 0.0056 -0.0091 -0.0142 -0.0019 0.0113 9. (1.97616) BD ( 1) C 1- C 10 ( 53.01%) 0.7281* C 1 s( 29.27%)p 2.41( 70.68%)d 0.00( 0.05%) 0.0000 0.5409 0.0123 -0.0003 0.2585 -0.0122 -0.7998 -0.0079 0.0000 0.0000 -0.0126 0.0000 0.0000 -0.0150 -0.0112 ( 46.99%) 0.6855* C 10 s( 44.50%)p 1.25( 55.44%)d 0.00( 0.06%) 0.0000 0.6666 0.0261 -0.0013 -0.2457 -0.0067 0.7029 -0.0027 0.0000 0.0000 -0.0123 0.0000 0.0000 -0.0173 -0.0120 10. (1.96695) BD ( 1) C 1- H 12 ( 60.97%) 0.7808* C 1 s( 20.90%)p 3.78( 79.01%)d 0.00( 0.09%) 0.0000 0.4568 -0.0187 -0.0010 -0.8884 0.0143 0.0212 -0.0134 0.0000 0.0000 -0.0043 0.0000 0.0000 0.0255 -0.0146 ( 39.03%) 0.6248* H 12 s(100.00%) 1.0000 0.0082 11. (1.99122) BD ( 1) C 2- H 3 ( 61.29%) 0.7829* C 2 s( 23.76%)p 3.20( 76.15%)d 0.00( 0.09%) 0.0000 0.4875 -0.0017 0.0007 -0.2845 0.0064 -0.3978 0.0047 0.7227 0.0021 0.0072 -0.0138 -0.0192 -0.0020 0.0161 ( 38.71%) 0.6222* H 3 s(100.00%) 1.0000 0.0010 12. (1.99193) BD ( 1) C 2- H 4 ( 61.03%) 0.7812* C 2 s( 23.42%)p 3.27( 76.49%)d 0.00( 0.09%) 0.0000 0.4840 0.0012 0.0011 0.8732 0.0010 0.0330 0.0011 0.0357 0.0116 0.0026 0.0025 -0.0001 0.0256 -0.0145 ( 38.97%) 0.6242* H 4 s(100.00%) 1.0000 0.0030 13. (1.99280) BD ( 1) C 2- H 5 ( 59.61%) 0.7721* C 2 s( 23.12%)p 3.32( 76.79%)d 0.00( 0.09%) 0.0000 0.4808 0.0003 0.0011 -0.2979 0.0030 0.8239 0.0033 0.0123 0.0115 -0.0165 -0.0006 0.0015 -0.0207 -0.0154 ( 40.39%) 0.6355* H 5 s(100.00%) 1.0000 0.0036 14. (1.99122) BD ( 1) C 6- H 7 ( 61.29%) 0.7829* C 6 s( 23.76%)p 3.20( 76.15%)d 0.00( 0.09%) 0.0000 0.4875 -0.0017 0.0007 -0.2845 0.0064 -0.3978 0.0047 -0.7227 -0.0021 0.0072 0.0138 0.0192 -0.0020 0.0161 ( 38.71%) 0.6222* H 7 s(100.00%) 1.0000 0.0010 15. (1.99280) BD ( 1) C 6- H 8 ( 59.61%) 0.7721* C 6 s( 23.12%)p 3.32( 76.79%)d 0.00( 0.09%) 0.0000 0.4808 0.0003 0.0011 -0.2979 0.0030 0.8239 0.0033 -0.0123 -0.0115 -0.0165 0.0006 -0.0015 -0.0207 -0.0154 ( 40.39%) 0.6355* H 8 s(100.00%) 1.0000 0.0036 16. (1.99193) BD ( 1) C 6- H 9 ( 61.03%) 0.7812* C 6 s( 23.42%)p 3.27( 76.49%)d 0.00( 0.09%) 0.0000 0.4840 0.0012 0.0011 0.8732 0.0010 0.0330 0.0011 -0.0357 -0.0116 0.0026 -0.0025 0.0001 0.0256 -0.0145 ( 38.97%) 0.6242* H 9 s(100.00%) 1.0000 0.0030 17. (1.99071) BD ( 1) C 10- C 11 ( 55.62%) 0.7458* C 10 s( 55.24%)p 0.81( 44.70%)d 0.00( 0.07%) 0.0000 0.7430 -0.0159 0.0015 0.2199 0.0212 -0.6282 -0.0600 0.0000 0.0000 -0.0139 0.0000 0.0000 -0.0172 -0.0128 ( 44.38%) 0.6662* C 11 s( 41.55%)p 1.40( 58.28%)d 0.00( 0.17%) 0.0000 0.6418 -0.0595 0.0009 -0.2541 -0.0130 0.7189 0.0359 0.0000 0.0000 -0.0224 0.0000 0.0000 -0.0279 -0.0207 18. (1.95506) BD ( 2) C 10- C 11 ( 61.56%) 0.7846* C 10 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0222 0.0000 0.0052 -0.0150 0.0000 0.0000 ( 38.44%) 0.6200* C 11 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0226 0.0000 -0.0154 0.0435 0.0000 0.0000 19. (1.95281) BD ( 3) C 10- C 11 ( 61.61%) 0.7850* C 10 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0007 0.0087 -0.0006 0.9436 -0.0162 0.3299 -0.0125 0.0000 0.0000 -0.0123 0.0000 0.0000 0.0104 -0.0015 ( 38.39%) 0.6196* C 11 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0011 0.0033 -0.0007 0.9417 0.0226 0.3324 0.0055 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0287 -0.0001 ---------------- non-Lewis ---------------------------------------------------- 20. (0.02847) BD*( 1) C 1- C 2 ( 50.60%) 0.7113* C 1 s( 24.93%)p 3.01( 75.02%)d 0.00( 0.05%) 0.0000 -0.4993 -0.0056 -0.0008 -0.2663 0.0071 -0.4237 0.0004 -0.7068 -0.0122 -0.0059 -0.0089 -0.0161 0.0037 -0.0095 ( 49.40%) -0.7029* C 2 s( 29.67%)p 2.37( 70.28%)d 0.00( 0.04%) 0.0000 -0.5447 0.0029 0.0033 0.2584 0.0068 0.4008 -0.0004 0.6894 -0.0071 -0.0056 -0.0091 -0.0142 0.0019 -0.0113 21. (0.02847) BD*( 1) C 1- C 6 ( 50.60%) 0.7113* C 1 s( 24.93%)p 3.01( 75.02%)d 0.00( 0.05%) 0.0000 -0.4993 -0.0056 -0.0008 -0.2663 0.0071 -0.4237 0.0004 0.7068 0.0122 -0.0059 0.0089 0.0161 0.0037 -0.0095 ( 49.40%) -0.7029* C 6 s( 29.67%)p 2.37( 70.28%)d 0.00( 0.04%) 0.0000 -0.5447 0.0029 0.0033 0.2584 0.0068 0.4008 -0.0004 -0.6894 0.0071 -0.0056 0.0091 0.0142 0.0019 -0.0113 22. (0.03751) BD*( 1) C 1- C 10 ( 46.99%) 0.6855* C 1 s( 29.27%)p 2.41( 70.68%)d 0.00( 0.05%) 0.0000 -0.5409 -0.0123 0.0003 -0.2585 0.0122 0.7998 0.0079 0.0000 0.0000 0.0126 0.0000 0.0000 0.0150 0.0112 ( 53.01%) -0.7281* C 10 s( 44.50%)p 1.25( 55.44%)d 0.00( 0.06%) 0.0000 -0.6666 -0.0261 0.0013 0.2457 0.0067 -0.7029 0.0027 0.0000 0.0000 0.0123 0.0000 0.0000 0.0173 0.0120 23. (0.03575) BD*( 1) C 1- H 12 ( 39.03%) 0.6248* C 1 s( 20.90%)p 3.78( 79.01%)d 0.00( 0.09%) 0.0000 -0.4568 0.0187 0.0010 0.8884 -0.0143 -0.0212 0.0134 0.0000 0.0000 0.0043 0.0000 0.0000 -0.0255 0.0146 ( 60.97%) -0.7808* H 12 s(100.00%) -1.0000 -0.0082 24. (0.00631) BD*( 1) C 2- H 3 ( 38.71%) 0.6222* C 2 s( 23.76%)p 3.20( 76.15%)d 0.00( 0.09%) 0.0000 -0.4875 0.0017 -0.0007 0.2845 -0.0064 0.3978 -0.0047 -0.7227 -0.0021 -0.0072 0.0138 0.0192 0.0020 -0.0161 ( 61.29%) -0.7829* H 3 s(100.00%) -1.0000 -0.0010 25. (0.01072) BD*( 1) C 2- H 4 ( 38.97%) 0.6242* C 2 s( 23.42%)p 3.27( 76.49%)d 0.00( 0.09%) 0.0000 -0.4840 -0.0012 -0.0011 -0.8732 -0.0010 -0.0330 -0.0011 -0.0357 -0.0116 -0.0026 -0.0025 0.0001 -0.0256 0.0145 ( 61.03%) -0.7812* H 4 s(100.00%) -1.0000 -0.0030 26. (0.01223) BD*( 1) C 2- H 5 ( 40.39%) 0.6355* C 2 s( 23.12%)p 3.32( 76.79%)d 0.00( 0.09%) 0.0000 -0.4808 -0.0003 -0.0011 0.2979 -0.0030 -0.8239 -0.0033 -0.0123 -0.0115 0.0165 0.0006 -0.0015 0.0207 0.0154 ( 59.61%) -0.7721* H 5 s(100.00%) -1.0000 -0.0036 27. (0.00631) BD*( 1) C 6- H 7 ( 38.71%) 0.6222* C 6 s( 23.76%)p 3.20( 76.15%)d 0.00( 0.09%) 0.0000 -0.4875 0.0017 -0.0007 0.2845 -0.0064 0.3978 -0.0047 0.7227 0.0021 -0.0072 -0.0138 -0.0192 0.0020 -0.0161 ( 61.29%) -0.7829* H 7 s(100.00%) -1.0000 -0.0010 28. (0.01223) BD*( 1) C 6- H 8 ( 40.39%) 0.6355* C 6 s( 23.12%)p 3.32( 76.79%)d 0.00( 0.09%) 0.0000 -0.4808 -0.0003 -0.0011 0.2979 -0.0030 -0.8239 -0.0033 0.0123 0.0115 0.0165 -0.0006 0.0015 0.0207 0.0154 ( 59.61%) -0.7721* H 8 s(100.00%) -1.0000 -0.0036 29. (0.01072) BD*( 1) C 6- H 9 ( 38.97%) 0.6242* C 6 s( 23.42%)p 3.27( 76.49%)d 0.00( 0.09%) 0.0000 -0.4840 -0.0012 -0.0011 -0.8732 -0.0010 -0.0330 -0.0011 0.0357 0.0116 -0.0026 0.0025 -0.0001 -0.0256 0.0145 ( 61.03%) -0.7812* H 9 s(100.00%) -1.0000 -0.0030 30. (0.01007) BD*( 1) C 10- C 11 ( 44.38%) 0.6662* C 10 s( 55.24%)p 0.81( 44.70%)d 0.00( 0.07%) 0.0000 0.7430 -0.0159 0.0015 0.2199 0.0212 -0.6282 -0.0600 0.0000 0.0000 -0.0139 0.0000 0.0000 -0.0172 -0.0128 ( 55.62%) -0.7458* C 11 s( 41.55%)p 1.40( 58.28%)d 0.00( 0.17%) 0.0000 0.6418 -0.0595 0.0009 -0.2541 -0.0130 0.7189 0.0359 0.0000 0.0000 -0.0224 0.0000 0.0000 -0.0279 -0.0207 31. (0.01075) BD*( 2) C 10- C 11 ( 38.44%) 0.6200* C 10 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0222 0.0000 -0.0052 0.0150 0.0000 0.0000 ( 61.56%) -0.7846* C 11 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9987 -0.0226 0.0000 0.0154 -0.0435 0.0000 0.0000 32. (0.01241) BD*( 3) C 10- C 11 ( 38.39%) 0.6196* C 10 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0007 0.0087 -0.0006 0.9436 -0.0162 0.3299 -0.0125 0.0000 0.0000 -0.0123 0.0000 0.0000 0.0104 -0.0015 ( 61.61%) -0.7850* C 11 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0011 0.0033 -0.0007 0.9417 0.0226 0.3324 0.0055 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0287 -0.0001 33. (0.00303) RY ( 1) C 1 s( 0.02%)p99.99( 83.98%)d99.99( 16.00%) 0.0000 0.0030 0.0113 -0.0054 -0.0313 -0.6284 0.0002 0.6663 0.0000 0.0000 0.0919 0.0000 0.0000 -0.3855 0.0544 34. (0.00206) RY ( 2) C 1 s( 29.31%)p 2.13( 62.48%)d 0.28( 8.21%) 0.0000 -0.0114 0.5403 -0.0329 -0.0232 -0.5425 0.0059 -0.5744 0.0000 0.0000 -0.0812 0.0000 0.0000 -0.0723 0.2650 35. (0.00147) RY ( 3) C 1 s( 0.00%)p 1.00( 77.64%)d 0.29( 22.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0224 0.8809 0.0000 -0.2033 0.4269 0.0000 0.0000 36. (0.00097) RY ( 4) C 1 s( 33.78%)p 0.50( 16.77%)d 1.46( 49.45%) 0.0000 0.0031 0.5812 0.0042 -0.0171 0.3994 -0.0033 0.0888 0.0000 0.0000 0.6060 0.0000 0.0000 -0.3467 -0.0844 37. (0.00072) RY ( 5) C 1 s( 0.00%)p 1.00( 19.08%)d 4.24( 80.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.4366 0.0000 -0.0012 0.8996 0.0000 0.0000 38. (0.00031) RY ( 6) C 1 s( 17.09%)p 0.09( 1.57%)d 4.76( 81.34%) 0.0000 -0.0042 0.4133 0.0106 0.0030 -0.0164 0.0214 0.1223 0.0000 0.0000 -0.4937 0.0000 0.0000 0.0256 -0.7543 39. (0.00012) RY ( 7) C 1 s( 0.00%)p 1.00( 3.35%)d28.87( 96.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0175 0.1821 0.0000 0.9790 0.0894 0.0000 0.0000 40. (0.00006) RY ( 8) C 1 s( 57.73%)p 0.19( 11.08%)d 0.54( 31.20%) 41. (0.00002) RY ( 9) C 1 s( 22.65%)p 0.56( 12.70%)d 2.85( 64.65%) 42. (0.00000) RY (10) C 1 s( 39.39%)p 0.29( 11.62%)d 1.24( 48.99%) 43. (0.00215) RY ( 1) C 2 s( 7.61%)p11.18( 85.12%)d 0.96( 7.27%) 0.0000 -0.0077 0.2757 0.0061 -0.0077 -0.1329 -0.0090 -0.5936 0.0095 0.6935 0.0677 0.0695 0.1248 -0.0301 -0.2164 44. (0.00132) RY ( 2) C 2 s( 2.39%)p33.58( 80.36%)d 7.20( 17.24%) 0.0000 -0.0040 0.1546 0.0025 -0.0116 -0.7355 0.0054 0.4783 0.0066 0.1834 0.1320 0.2221 -0.1114 0.2978 -0.0680 45. (0.00063) RY ( 3) C 2 s( 41.29%)p 0.87( 35.73%)d 0.56( 22.98%) 0.0000 -0.0052 0.6424 0.0130 -0.0009 0.4480 0.0086 0.3008 -0.0108 0.2569 -0.0053 -0.0315 -0.1672 0.1876 0.4070 46. (0.00014) RY ( 4) C 2 s( 31.59%)p 1.05( 33.12%)d 1.12( 35.28%) 0.0000 0.0082 0.5327 -0.1792 0.0189 -0.4099 -0.0013 -0.1649 0.0021 -0.3683 -0.1226 -0.2376 0.1199 -0.4693 0.2161 47. (0.00007) RY ( 5) C 2 s( 1.49%)p18.67( 27.85%)d47.38( 70.66%) 48. (0.00003) RY ( 6) C 2 s( 16.38%)p 1.21( 19.89%)d 3.89( 63.72%) 49. (0.00001) RY ( 7) C 2 s( 6.57%)p 0.93( 6.10%)d13.30( 87.34%) 50. (0.00001) RY ( 8) C 2 s( 0.68%)p 2.49( 1.69%)d99.99( 97.62%) 51. (0.00000) RY ( 9) C 2 s( 46.18%)p 0.15( 7.16%)d 1.01( 46.66%) 52. (0.00000) RY (10) C 2 s( 45.83%)p 0.07( 3.26%)d 1.11( 50.91%) 53. (0.00148) RY ( 1) H 3 s(100.00%) -0.0010 1.0000 54. (0.00233) RY ( 1) H 4 s(100.00%) -0.0030 1.0000 55. (0.00263) RY ( 1) H 5 s(100.00%) -0.0036 1.0000 56. (0.00215) RY ( 1) C 6 s( 7.61%)p11.18( 85.12%)d 0.96( 7.27%) 0.0000 -0.0077 0.2757 0.0061 -0.0077 -0.1329 -0.0090 -0.5936 -0.0095 -0.6935 0.0677 -0.0695 -0.1248 -0.0301 -0.2164 57. (0.00132) RY ( 2) C 6 s( 2.39%)p33.58( 80.36%)d 7.20( 17.24%) 0.0000 -0.0040 0.1546 0.0025 -0.0116 -0.7355 0.0054 0.4783 -0.0066 -0.1834 0.1320 -0.2221 0.1114 0.2978 -0.0680 58. (0.00063) RY ( 3) C 6 s( 41.29%)p 0.87( 35.73%)d 0.56( 22.98%) 0.0000 -0.0052 0.6424 0.0130 -0.0009 0.4480 0.0086 0.3008 0.0108 -0.2569 -0.0053 0.0315 0.1672 0.1876 0.4070 59. (0.00014) RY ( 4) C 6 s( 31.59%)p 1.05( 33.12%)d 1.12( 35.28%) 0.0000 0.0082 0.5327 -0.1792 0.0189 -0.4099 -0.0013 -0.1649 -0.0021 0.3683 -0.1226 0.2376 -0.1199 -0.4693 0.2161 60. (0.00007) RY ( 5) C 6 s( 1.49%)p18.67( 27.85%)d47.38( 70.66%) 61. (0.00003) RY ( 6) C 6 s( 16.38%)p 1.21( 19.89%)d 3.89( 63.72%) 62. (0.00001) RY ( 7) C 6 s( 6.57%)p 0.93( 6.10%)d13.30( 87.34%) 63. (0.00001) RY ( 8) C 6 s( 0.68%)p 2.49( 1.69%)d99.99( 97.62%) 64. (0.00000) RY ( 9) C 6 s( 46.18%)p 0.15( 7.16%)d 1.01( 46.66%) 65. (0.00000) RY (10) C 6 s( 45.83%)p 0.07( 3.26%)d 1.11( 50.91%) 66. (0.00148) RY ( 1) H 7 s(100.00%) -0.0010 1.0000 67. (0.00263) RY ( 1) H 8 s(100.00%) -0.0036 1.0000 68. (0.00233) RY ( 1) H 9 s(100.00%) -0.0030 1.0000 69. (0.01453) RY ( 1) C 10 s( 17.46%)p 4.72( 82.40%)d 0.01( 0.14%) 0.0000 0.0395 0.4144 0.0353 0.0185 -0.3209 -0.0475 0.8476 0.0000 0.0000 -0.0203 0.0000 0.0000 -0.0252 -0.0183 70. (0.00366) RY ( 2) C 10 s( 0.00%)p 1.00( 94.67%)d 0.06( 5.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0252 0.9727 0.0000 -0.0449 0.2264 0.0000 0.0000 71. (0.00353) RY ( 3) C 10 s( 13.67%)p 5.98( 81.71%)d 0.34( 4.62%) 0.0000 -0.0154 0.3685 -0.0258 -0.0210 -0.7710 -0.0156 -0.4711 0.0000 0.0000 -0.1573 0.0000 0.0000 0.1403 -0.0414 72. (0.00091) RY ( 4) C 10 s( 69.09%)p 0.40( 27.63%)d 0.05( 3.27%) 0.0000 -0.0220 0.8185 -0.1431 0.0032 0.4799 -0.0071 -0.2143 0.0000 0.0000 0.0972 0.0000 0.0000 -0.1526 -0.0023 73. (0.00001) RY ( 5) C 10 s( 74.63%)p 0.01( 0.72%)d 0.33( 24.65%) 74. (0.00001) RY ( 6) C 10 s( 0.00%)p 1.00( 4.09%)d23.46( 95.91%) 75. (0.00001) RY ( 7) C 10 s( 4.47%)p 0.17( 0.76%)d21.19( 94.76%) 76. (0.00000) RY ( 8) C 10 s( 0.00%)p 1.00( 1.26%)d78.18( 98.74%) 77. (0.00000) RY ( 9) C 10 s( 12.26%)p 0.22( 2.75%)d 6.93( 84.98%) 78. (0.00000) RY (10) C 10 s( 8.67%)p 0.45( 3.91%)d10.08( 87.42%) 79. (0.00164) RY ( 1) C 11 s( 58.54%)p 0.69( 40.67%)d 0.01( 0.79%) 0.0000 0.0560 0.7597 0.0717 -0.0211 0.2693 0.0441 -0.5760 0.0000 0.0000 0.0444 0.0000 0.0000 0.0633 0.0440 80. (0.00002) RY ( 2) C 11 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 81. (0.00001) RY ( 3) C 11 s( 23.13%)p 3.03( 70.07%)d 0.29( 6.81%) 82. (0.00000) RY ( 4) C 11 s( 33.38%)p 1.93( 64.51%)d 0.06( 2.11%) 83. (0.00000) RY ( 5) C 11 s( 34.51%)p 0.61( 21.04%)d 1.29( 44.46%) 84. (0.00000) RY ( 6) C 11 s( 30.92%)p 0.11( 3.55%)d 2.12( 65.53%) 85. (0.00000) RY ( 7) C 11 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 86. (0.00000) RY ( 8) C 11 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 87. (0.00000) RY ( 9) C 11 s( 19.22%)p 0.01( 0.27%)d 4.19( 80.51%) 88. (0.00000) RY (10) C 11 s( 0.33%)p 0.89( 0.29%)d99.99( 99.38%) 89. (0.00377) RY ( 1) H 12 s(100.00%) -0.0082 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 =============================================================================== 6. LP ( 1) C 11 -- -- 90.0 289.3 -- -- -- -- 7. BD ( 1) C 1- C 2 35.3 58.9 -- -- -- 144.9 236.5 1.4 8. BD ( 1) C 1- C 6 144.7 58.9 -- -- -- 35.1 236.5 1.4 9. BD ( 1) C 1- C 10 90.0 288.3 -- -- -- 90.0 109.8 1.5 10. BD ( 1) C 1- H 12 90.0 177.2 90.0 179.0 1.8 -- -- -- 18. BD ( 2) C 10- C 11 90.0 289.4 0.6 288.0 89.4 1.6 109.5 88.4 19. BD ( 3) C 10- C 11 90.0 289.4 90.0 18.7 89.3 90.0 21.0 88.4 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 6. LP ( 1) C 11 22. BD*( 1) C 1- C 10 10.80 0.71 0.078 6. LP ( 1) C 11 69. RY ( 1) C 10 11.13 1.18 0.102 7. BD ( 1) C 1- C 2 22. BD*( 1) C 1- C 10 1.20 1.04 0.032 7. BD ( 1) C 1- C 2 24. BD*( 1) C 2- H 3 0.52 0.94 0.020 7. BD ( 1) C 1- C 2 27. BD*( 1) C 6- H 7 1.68 0.94 0.036 7. BD ( 1) C 1- C 2 30. BD*( 1) C 10- C 11 1.67 1.48 0.044 7. BD ( 1) C 1- C 2 31. BD*( 2) C 10- C 11 1.74 0.73 0.032 7. BD ( 1) C 1- C 2 32. BD*( 3) C 10- C 11 0.60 0.73 0.019 7. BD ( 1) C 1- C 2 56. RY ( 1) C 6 1.05 1.37 0.034 7. BD ( 1) C 1- C 2 70. RY ( 2) C 10 1.15 1.36 0.035 7. BD ( 1) C 1- C 2 71. RY ( 3) C 10 0.59 1.39 0.026 8. BD ( 1) C 1- C 6 22. BD*( 1) C 1- C 10 1.20 1.04 0.032 8. BD ( 1) C 1- C 6 24. BD*( 1) C 2- H 3 1.68 0.94 0.036 8. BD ( 1) C 1- C 6 27. BD*( 1) C 6- H 7 0.52 0.94 0.020 8. BD ( 1) C 1- C 6 30. BD*( 1) C 10- C 11 1.67 1.48 0.044 8. BD ( 1) C 1- C 6 31. BD*( 2) C 10- C 11 1.74 0.73 0.032 8. BD ( 1) C 1- C 6 32. BD*( 3) C 10- C 11 0.60 0.73 0.019 8. BD ( 1) C 1- C 6 43. RY ( 1) C 2 1.05 1.37 0.034 8. BD ( 1) C 1- C 6 70. RY ( 2) C 10 1.15 1.36 0.035 8. BD ( 1) C 1- C 6 71. RY ( 3) C 10 0.59 1.39 0.026 9. BD ( 1) C 1- C 10 20. BD*( 1) C 1- C 2 0.70 0.88 0.022 9. BD ( 1) C 1- C 10 21. BD*( 1) C 1- C 6 0.70 0.88 0.022 9. BD ( 1) C 1- C 10 23. BD*( 1) C 1- H 12 0.80 0.94 0.024 9. BD ( 1) C 1- C 10 26. BD*( 1) C 2- H 5 1.77 0.92 0.036 9. BD ( 1) C 1- C 10 28. BD*( 1) C 6- H 8 1.77 0.92 0.036 9. BD ( 1) C 1- C 10 30. BD*( 1) C 10- C 11 6.20 1.48 0.086 9. BD ( 1) C 1- C 10 44. RY ( 2) C 2 0.59 1.48 0.026 9. BD ( 1) C 1- C 10 57. RY ( 2) C 6 0.59 1.48 0.026 9. BD ( 1) C 1- C 10 79. RY ( 1) C 11 0.57 1.55 0.026 9. BD ( 1) C 1- C 10 89. RY ( 1) H 12 0.61 1.17 0.024 10. BD ( 1) C 1- H 12 22. BD*( 1) C 1- C 10 0.73 0.99 0.024 10. BD ( 1) C 1- H 12 25. BD*( 1) C 2- H 4 2.99 0.87 0.046 10. BD ( 1) C 1- H 12 29. BD*( 1) C 6- H 9 2.99 0.87 0.046 10. BD ( 1) C 1- H 12 30. BD*( 1) C 10- C 11 1.72 1.42 0.044 10. BD ( 1) C 1- H 12 32. BD*( 3) C 10- C 11 3.59 0.67 0.044 10. BD ( 1) C 1- H 12 71. RY ( 3) C 10 0.99 1.33 0.032 11. BD ( 1) C 2- H 3 21. BD*( 1) C 1- C 6 2.60 0.85 0.042 12. BD ( 1) C 2- H 4 23. BD*( 1) C 1- H 12 2.12 0.90 0.039 13. BD ( 1) C 2- H 5 22. BD*( 1) C 1- C 10 2.13 1.02 0.042 14. BD ( 1) C 6- H 7 20. BD*( 1) C 1- C 2 2.60 0.85 0.042 15. BD ( 1) C 6- H 8 22. BD*( 1) C 1- C 10 2.13 1.02 0.042 16. BD ( 1) C 6- H 9 23. BD*( 1) C 1- H 12 2.12 0.90 0.039 17. BD ( 1) C 10- C 11 22. BD*( 1) C 1- C 10 6.03 1.08 0.072 17. BD ( 1) C 10- C 11 34. RY ( 2) C 1 0.54 1.65 0.027 18. BD ( 2) C 10- C 11 20. BD*( 1) C 1- C 2 4.47 0.52 0.043 18. BD ( 2) C 10- C 11 21. BD*( 1) C 1- C 6 4.47 0.52 0.043 18. BD ( 2) C 10- C 11 26. BD*( 1) C 2- H 5 0.68 0.56 0.017 18. BD ( 2) C 10- C 11 28. BD*( 1) C 6- H 8 0.68 0.56 0.017 18. BD ( 2) C 10- C 11 37. RY ( 5) C 1 0.59 2.11 0.032 19. BD ( 3) C 10- C 11 20. BD*( 1) C 1- C 2 1.48 0.52 0.025 19. BD ( 3) C 10- C 11 21. BD*( 1) C 1- C 6 1.48 0.52 0.025 19. BD ( 3) C 10- C 11 23. BD*( 1) C 1- H 12 5.56 0.58 0.051 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H7) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.02680 2. CR ( 1) C 2 1.99999 -10.02094 3. CR ( 1) C 6 1.99999 -10.02094 4. CR ( 1) C 10 2.00000 -9.88633 5. CR ( 1) C 11 1.99999 -9.87323 6. LP ( 1) C 11 1.96478 0.00488 69(v),22(v) 7. BD ( 1) C 1- C 2 1.98062 -0.33043 31(v),27(v),30(v),22(g) 70(v),56(v),32(v),71(v) 24(g) 8. BD ( 1) C 1- C 6 1.98062 -0.33043 31(v),24(v),30(v),22(g) 70(v),43(v),32(v),71(v) 27(g) 9. BD ( 1) C 1- C 10 1.97616 -0.33951 30(g),26(v),28(v),23(g) 20(g),21(g),89(v),44(v) 57(v),79(v) 10. BD ( 1) C 1- H 12 1.96695 -0.27366 32(v),25(v),29(v),30(v) 71(v),22(g) 11. BD ( 1) C 2- H 3 1.99122 -0.30594 21(v) 12. BD ( 1) C 2- H 4 1.99193 -0.30528 23(v) 13. BD ( 1) C 2- H 5 1.99280 -0.31220 22(v) 14. BD ( 1) C 6- H 7 1.99122 -0.30594 20(v) 15. BD ( 1) C 6- H 8 1.99280 -0.31220 22(v) 16. BD ( 1) C 6- H 9 1.99193 -0.30528 23(v) 17. BD ( 1) C 10- C 11 1.99071 -0.37104 22(g),34(v) 18. BD ( 2) C 10- C 11 1.95506 0.01918 20(v),21(v),26(r),28(r) 37(v) 19. BD ( 3) C 10- C 11 1.95281 0.01891 23(v),20(v),21(v) ------ non-Lewis ---------------------------------- 20. BD*( 1) C 1- C 2 0.02847 0.54002 21. BD*( 1) C 1- C 6 0.02847 0.54002 22. BD*( 1) C 1- C 10 0.03751 0.71196 23. BD*( 1) C 1- H 12 0.03575 0.59744 24. BD*( 1) C 2- H 3 0.00631 0.60974 25. BD*( 1) C 2- H 4 0.01072 0.60103 26. BD*( 1) C 2- H 5 0.01223 0.58098 27. BD*( 1) C 6- H 7 0.00631 0.60974 28. BD*( 1) C 6- H 8 0.01223 0.58098 29. BD*( 1) C 6- H 9 0.01072 0.60103 30. BD*( 1) C 10- C 11 0.01007 1.14477 31. BD*( 2) C 10- C 11 0.01075 0.39608 32. BD*( 3) C 10- C 11 0.01241 0.39487 33. RY ( 1) C 1 0.00303 1.18904 34. RY ( 2) C 1 0.00206 1.28358 35. RY ( 3) C 1 0.00147 1.19085 36. RY ( 4) C 1 0.00097 1.77544 37. RY ( 5) C 1 0.00072 2.13043 38. RY ( 6) C 1 0.00031 2.31210 39. RY ( 7) C 1 0.00012 2.13481 40. RY ( 8) C 1 0.00006 3.18118 41. RY ( 9) C 1 0.00002 2.49189 42. RY (10) C 1 0.00000 2.99290 43. RY ( 1) C 2 0.00215 1.04110 44. RY ( 2) C 2 0.00132 1.13579 45. RY ( 3) C 2 0.00063 1.40232 46. RY ( 4) C 2 0.00014 1.66793 47. RY ( 5) C 2 0.00007 1.82034 48. RY ( 6) C 2 0.00003 2.07371 49. RY ( 7) C 2 0.00001 2.07896 50. RY ( 8) C 2 0.00001 2.08333 51. RY ( 9) C 2 0.00000 2.94651 52. RY (10) C 2 0.00000 2.97194 53. RY ( 1) H 3 0.00148 0.80772 54. RY ( 1) H 4 0.00233 0.81864 55. RY ( 1) H 5 0.00263 0.80870 56. RY ( 1) C 6 0.00215 1.04110 57. RY ( 2) C 6 0.00132 1.13579 58. RY ( 3) C 6 0.00063 1.40232 59. RY ( 4) C 6 0.00014 1.66793 60. RY ( 5) C 6 0.00007 1.82034 61. RY ( 6) C 6 0.00003 2.07371 62. RY ( 7) C 6 0.00001 2.07896 63. RY ( 8) C 6 0.00001 2.08333 64. RY ( 9) C 6 0.00000 2.94651 65. RY (10) C 6 0.00000 2.97194 66. RY ( 1) H 7 0.00148 0.80772 67. RY ( 1) H 8 0.00263 0.80870 68. RY ( 1) H 9 0.00233 0.81864 69. RY ( 1) C 10 0.01453 1.18894 70. RY ( 2) C 10 0.00366 1.02945 71. RY ( 3) C 10 0.00353 1.06002 72. RY ( 4) C 10 0.00091 1.18268 73. RY ( 5) C 10 0.00001 4.36375 74. RY ( 6) C 10 0.00001 2.31196 75. RY ( 7) C 10 0.00001 2.25800 76. RY ( 8) C 10 0.00000 2.08290 77. RY ( 9) C 10 0.00000 2.84401 78. RY (10) C 10 0.00000 2.53714 79. RY ( 1) C 11 0.00164 1.21478 80. RY ( 2) C 11 0.00002 0.88392 81. RY ( 3) C 11 0.00001 1.11906 82. RY ( 4) C 11 0.00000 1.57690 83. RY ( 5) C 11 0.00000 2.67629 84. RY ( 6) C 11 0.00000 3.16105 85. RY ( 7) C 11 0.00000 2.07947 86. RY ( 8) C 11 0.00000 2.32876 87. RY ( 9) C 11 0.00000 2.65482 88. RY (10) C 11 0.00000 2.09292 89. RY ( 1) H 12 0.00377 0.83221 ------------------------------- Total Lewis 37.71957 ( 99.2620%) Valence non-Lewis 0.22195 ( 0.5841%) Rydberg non-Lewis 0.05848 ( 0.1539%) ------------------------------- Total unit 1 38.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 11 1 END BOND S 1 2 S 1 6 S 1 10 S 1 12 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 T 10 11 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1767600 words of 99963964 available 13 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 28 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.28043, f(w)=0.80421 converged after 62 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.28043 0.01253 0.80421 0.87279 0.87279 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 ---- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 1 0 1 2. C 1 0 1 1 1 0 0 0 0 0 0 0 3. H 0 1 0 0 0 0 0 0 0 0 0 0 4. H 0 1 0 0 0 0 0 0 0 0 0 0 5. H 0 1 0 0 0 0 0 0 0 0 0 0 6. C 1 0 0 0 0 0 1 1 1 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 9. H 0 0 0 0 0 1 0 0 0 0 0 0 10. C 1 0 0 0 0 0 0 0 0 0 3 0 11. C 0 0 0 0 0 0 0 0 0 3 1 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 88.02 2 1.57 ( C 1- C 10), C 10- C 11, C 1, ( C 11) 3 1.51 C 1- C 10, ( C 1- H 12), ( C 10- C 11), H 12 4 (2) 1.37 ( C 1- C 2), C 1- C 10, ( C 10- C 11), C 2 5 (2) 1.37 ( C 1- C 6), C 1- C 10, ( C 10- C 11), C 6 6 0.60 C 1- C 10, ( C 1- H 12), ( C 10- C 11), C 11 7 0.60 C 1- C 2, ( C 1- C 10), ( C 2- H 5), H 5 8 0.60 C 1- C 6, ( C 1- C 10), ( C 6- H 8), H 8 9 (2) 0.56 ( C 1- C 2), C 1- C 10, ( C 10- C 11), C 11 10 (2) 0.56 ( C 1- C 6), C 1- C 10, ( C 10- C 11), C 11 11 0.53 C 1- C 2, ( C 1- H 12), ( C 2- H 4), H 4 12 0.53 C 1- C 6, ( C 1- H 12), ( C 6- H 9), H 9 13 0.36 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 14 0.36 C 1- C 2, ( C 1- C 6), ( C 2- H 3), H 3 15 0.28 ( C 1- C 10), ( C 10- C 11), C 1, C 10 16 0.25 C 1- C 2, ( C 1- C 6), ( C 2- H 3), C 6 17 0.25 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 18 0.23 C 1- C 2, ( C 1- H 12), ( C 2- H 4), H 12 19 0.23 C 1- C 6, ( C 1- H 12), ( C 6- H 9), H 12 20 0.12 C 1- C 2, ( C 1- C 10), ( C 2- H 5), C 10 21 0.12 C 1- C 6, ( C 1- C 10), ( C 6- H 8), C 10 22-24 0.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0184 0.9955 0.0000 0.0000 0.0000 0.9955 0.0000 0.0000 0.0000 c --- 0.9631 0.0000 0.0000 0.0000 0.9631 0.0000 0.0000 0.0000 i --- 0.0324 0.0000 0.0000 0.0000 0.0324 0.0000 0.0000 0.0000 2. C t 0.9955 0.0161 0.9940 0.9924 0.9928 0.0000 0.0000 0.0000 0.0000 c 0.9631 --- 0.7695 0.7734 0.8019 0.0000 0.0000 0.0000 0.0000 i 0.0324 --- 0.2245 0.2190 0.1909 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.9940 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7695 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2245 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.9924 0.0000 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7734 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2190 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.9928 0.0000 0.0000 0.0060 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.8019 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1909 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. C t 0.9955 0.0000 0.0000 0.0000 0.0000 0.0161 0.9940 0.9928 0.9924 c 0.9631 0.0000 0.0000 0.0000 0.0000 --- 0.7695 0.8019 0.7734 i 0.0324 0.0000 0.0000 0.0000 0.0000 --- 0.2245 0.1909 0.2190 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9940 0.0036 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7695 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2245 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9928 0.0000 0.0060 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.8019 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1909 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9924 0.0000 0.0000 0.0053 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7734 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2190 0.0000 0.0000 --- 10. C t 1.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 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 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 ---- ------ ------ ------ 1. C t 1.0269 0.0000 0.9637 c 0.9096 0.0000 0.7523 i 0.1173 0.0000 0.2114 2. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 3. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 10. C t 0.0052 2.9531 0.0000 c --- 2.3752 0.0000 i --- 0.5779 0.0000 11. C t 2.9531 1.0017 0.0000 c 2.3752 --- 0.0000 i 0.5779 --- 0.0000 12. H t 0.0000 0.0000 0.0197 c 0.0000 0.0000 --- i 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9815 3.5881 0.3934 2. C 3.9747 3.3080 0.6667 3. H 0.9940 0.7695 0.2245 4. H 0.9924 0.7734 0.2190 5. H 0.9928 0.8019 0.1909 6. C 3.9747 3.3080 0.6667 7. H 0.9940 0.7695 0.2245 8. H 0.9928 0.8019 0.1909 9. H 0.9924 0.7734 0.2190 10. C 3.9800 3.2848 0.6952 11. C 2.9531 2.3752 0.5779 12. H 0.9637 0.7523 0.2114 $NRTSTR STR ! Wgt = 88.02% LONE 11 1 END BOND S 1 2 S 1 6 S 1 10 S 1 12 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 T 10 11 END END $END Maximum scratch memory used by NBO was 2062399 words (15.73 MB) Maximum scratch memory used by G09NBO was 48694 words (0.37 MB) Read Unf file /scratch/webmo-13362/379148/Gau-32209.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H7(-1) isopropyl acetylide NAtoms= 12 NBasis= 89 NBsUse= 89 ICharg= -1 Multip= 1 NE= 38 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 12 LenBuf= 4000 N= 12 0 0 0 0 Recovered energy= -194.637645586 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C5H7(1-)\BESSELMAN\22-May-2019 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\C5H7(-1) isopropyl acetylide\\-1,1\C\C,1,1.547443718\H,2,1.095870856 ,1,110.1693758\H,2,1.097676465,1,109.8892052,3,118.0552556,0\H,2,1.103 707965,1,112.3671261,3,-121.1758951,0\C,1,1.547443718,2,109.4816741,3, 178.0610383,0\H,6,1.095870856,1,110.1693758,2,-178.0610383,0\H,6,1.103 707965,1,112.3671261,2,-56.88514321,0\H,6,1.097676465,1,109.8892052,2, 63.88370608,0\C,1,1.469216416,2,112.0916998,3,-56.90058072,0\C,10,1.25 0819877,2,144.4851725,1,178.2425185,0\H,1,1.110746003,2,105.8860455,3, 64.32304519,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-194.6376456\RMS D=5.778e-09\Dipole=-2.0214442,-2.3922057,1.4855041\Quadrupole=-0.19135 99,-2.4753691,2.666729,-8.1915498,4.6262147,5.992481\PG=CS [SG(C3H1),X (C2H6)]\\@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 0 minutes 7.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 08:09:27 2019.