Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286697/Gau-10961.inp" -scrdir="/scratch/webmo-13362/286697/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10962. 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 1-Sep-2018 ****************************************** ------------------------------------------------------------------ #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) pentadienyl cation C2v ------------------------------- 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 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 4 B7 3 A6 2 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.36489 B2 1.41212 B3 1.41212 B4 1.36489 B5 1.08632 B6 1.08839 B7 1.08712 B8 1.09059 B9 1.08712 B10 1.08632 B11 1.08839 A1 120.24309 A2 124.33431 A3 120.24309 A4 121.51601 A5 121.61873 A6 119.32117 A7 117.83285 A8 120.43573 A9 121.51601 A10 121.61873 D1 180. D2 180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 0. 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 1.364892 3 6 0 1.219923 0.000000 2.076134 4 6 0 1.320670 0.000000 3.484653 5 6 0 2.545837 0.000000 4.086232 6 1 0 2.647392 0.000000 5.167797 7 1 0 3.466529 0.000000 3.505782 8 1 0 0.413223 0.000000 4.083286 9 1 0 2.145561 0.000000 1.499436 10 1 0 -0.937310 0.000000 1.915595 11 1 0 -0.926083 0.000000 -0.567860 12 1 0 0.926826 0.000000 -0.570605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364892 0.000000 3 C 2.408017 1.412118 0.000000 4 C 3.726524 2.497510 1.412118 0.000000 5 C 4.814414 3.726524 2.408017 1.364892 0.000000 6 H 5.806445 4.633656 3.405297 2.143166 1.086322 7 H 4.930247 4.074338 2.662918 2.145963 1.088391 8 H 4.104142 2.749622 2.163199 1.087117 2.132617 9 H 2.617582 2.149775 1.090589 2.149775 2.617582 10 H 2.132617 1.087117 2.163199 2.749622 4.104142 11 H 1.086322 2.143166 3.405297 4.633656 5.806445 12 H 1.088391 2.145963 2.662918 4.074338 4.930247 6 7 8 9 10 6 H 0.000000 7 H 1.852911 0.000000 8 H 2.483480 3.107441 0.000000 9 H 3.702527 2.402162 3.110832 0.000000 10 H 4.840135 4.682146 2.553982 3.110832 0.000000 11 H 6.757772 5.990793 4.840135 3.702527 2.483480 12 H 5.990793 4.802814 4.682146 2.402162 3.107441 11 12 11 H 0.000000 12 H 1.852911 0.000000 Stoichiometry C5H7(1+) Framework group C2V[C2(CH),SGV(C4H6)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -2.407207 0.281599 2 6 0 0.000000 -1.248755 -0.440149 3 6 0 0.000000 0.000000 0.219160 4 6 0 0.000000 1.248755 -0.440149 5 6 0 0.000000 2.407207 0.281599 6 1 0 0.000000 3.378886 -0.204132 7 1 0 0.000000 2.401407 1.369975 8 1 0 0.000000 1.276991 -1.526899 9 1 0 0.000000 0.000000 1.309749 10 1 0 0.000000 -1.276991 -1.526899 11 1 0 0.000000 -3.378886 -0.204132 12 1 0 0.000000 -2.401407 1.369975 --------------------------------------------------------------------- Rotational constants (GHZ): 29.0127159 2.3569590 2.1798690 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 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 **** 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 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 **** There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 147.0134417906 Hartrees. NAtoms= 12 NActive= 12 NUniq= 7 SFac= 2.94D+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= 3.67D-03 NBF= 38 9 11 31 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 38 9 11 31 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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=10277876. 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) = -194.417372735 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.45973 -10.43468 -10.43467 -10.41229 -10.41229 Alpha occ. eigenvalues -- -1.04702 -0.98803 -0.89477 -0.79243 -0.77605 Alpha occ. eigenvalues -- -0.69981 -0.67724 -0.63474 -0.61383 -0.57911 Alpha occ. eigenvalues -- -0.57652 -0.55732 -0.48103 Alpha virt. eigenvalues -- -0.33396 -0.19865 -0.12809 -0.08553 -0.06130 Alpha virt. eigenvalues -- -0.05529 -0.02664 -0.02344 0.01252 0.02480 Alpha virt. eigenvalues -- 0.11659 0.12697 0.16040 0.18647 0.26450 Alpha virt. eigenvalues -- 0.31292 0.31553 0.35423 0.37992 0.39328 Alpha virt. eigenvalues -- 0.40033 0.41990 0.44660 0.45291 0.46431 Alpha virt. eigenvalues -- 0.49357 0.62188 0.65631 0.66051 0.67333 Alpha virt. eigenvalues -- 0.68890 0.72570 0.73109 0.74982 0.79690 Alpha virt. eigenvalues -- 0.86609 0.89787 0.95285 1.05173 1.09372 Alpha virt. eigenvalues -- 1.10111 1.14622 1.17341 1.23581 1.34048 Alpha virt. eigenvalues -- 1.46034 1.49936 1.60898 1.63798 1.68491 Alpha virt. eigenvalues -- 1.77639 1.79904 1.81225 1.85654 1.93759 Alpha virt. eigenvalues -- 2.06576 2.07807 2.08718 2.12969 2.21503 Alpha virt. eigenvalues -- 2.22618 2.45166 2.47200 2.56136 2.76630 Alpha virt. eigenvalues -- 2.78721 3.85349 3.87404 3.91472 4.06936 Alpha virt. eigenvalues -- 4.24652 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -10.45973 -10.43468 -10.43467 -10.41229 -10.41229 1 1 C 1S 0.00008 0.70190 0.70189 -0.01106 -0.01106 2 2S -0.00012 0.03470 0.03466 -0.00083 -0.00091 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00001 0.00019 0.00017 -0.00022 -0.00023 5 2PZ 0.00000 -0.00007 -0.00006 0.00014 0.00012 6 3S 0.00032 -0.00907 -0.00874 0.00361 0.00416 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00008 -0.00073 -0.00059 0.00124 0.00188 9 3PZ -0.00024 0.00048 0.00019 -0.00033 -0.00017 10 4XX -0.00004 -0.00687 -0.00690 0.00004 0.00002 11 4YY 0.00009 -0.00651 -0.00652 -0.00014 -0.00011 12 4ZZ 0.00004 -0.00661 -0.00661 -0.00010 -0.00012 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00002 -0.00009 -0.00009 0.00010 0.00010 16 2 C 1S 0.00494 0.01077 0.01075 0.70190 0.70189 17 2S -0.00013 0.00030 0.00020 0.03516 0.03512 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00029 0.00026 0.00027 0.00007 0.00005 20 2PZ -0.00020 -0.00017 -0.00017 0.00032 0.00038 21 3S 0.00482 0.00216 0.00328 -0.01101 -0.01177 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00240 -0.00170 -0.00065 -0.00029 -0.00037 24 3PZ 0.00046 0.00023 0.00051 -0.00174 -0.00216 25 4XX -0.00019 -0.00017 -0.00020 -0.00680 -0.00681 26 4YY -0.00045 -0.00040 -0.00036 -0.00647 -0.00639 27 4ZZ -0.00036 -0.00029 -0.00031 -0.00662 -0.00656 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00015 0.00005 0.00007 -0.00007 -0.00002 31 3 C 1S 0.99280 0.00000 -0.00026 0.00000 -0.00750 32 2S 0.04917 0.00000 -0.00018 0.00000 -0.00092 33 2PX 0.00000 0.00000 0.00000 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-0.00094 0.01373 0.00000 0.03645 0.00916 78 7 H 1S -0.00202 0.03323 0.00000 0.00001 0.10170 79 2S -0.00072 0.01095 0.00000 0.00000 0.04886 80 8 H 1S 0.00000 -0.00024 0.00000 -0.00021 -0.00053 81 2S 0.00020 -0.00352 0.00000 -0.00241 -0.00564 82 9 H 1S 0.00000 -0.00001 0.00000 -0.00004 0.00000 83 2S 0.00001 -0.00042 0.00000 -0.00101 0.00027 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00001 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 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 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.28842 67 3PX 0.00000 0.09568 68 3PY 0.00000 0.00000 0.06924 69 3PZ 0.00000 0.00000 0.00000 0.07072 70 4XX -0.00901 0.00000 0.00000 0.00000 0.00099 71 4YY 0.00107 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00394 0.00000 0.00000 0.00000 -0.00003 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.04235 0.00000 0.04828 0.01278 -0.00070 77 2S 0.01721 0.00000 0.03354 0.00901 -0.00051 78 7 H 1S 0.04880 0.00000 0.00005 0.05652 -0.00072 79 2S 0.02401 0.00000 0.00005 0.04178 -0.00049 80 8 H 1S -0.00278 0.00000 -0.00065 -0.00293 0.00000 81 2S -0.00754 0.00000 -0.00193 -0.00793 0.00007 82 9 H 1S -0.00053 0.00000 -0.00002 -0.00009 0.00000 83 2S -0.00133 0.00000 0.00001 0.00044 0.00000 84 10 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 85 2S 0.00006 0.00000 0.00018 0.00002 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 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 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00142 72 4ZZ -0.00032 0.00176 73 4XY 0.00000 0.00000 0.00051 74 4XZ 0.00000 0.00000 0.00000 0.00013 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113 76 6 H 1S 0.00416 -0.00086 0.00000 0.00000 0.00290 77 2S 0.00288 -0.00154 0.00000 0.00000 0.00042 78 7 H 1S -0.00120 0.00752 0.00000 0.00000 0.00000 79 2S -0.00291 0.00481 0.00000 0.00000 0.00000 80 8 H 1S -0.00003 0.00011 0.00000 0.00000 0.00006 81 2S -0.00051 0.00089 0.00000 0.00000 0.00008 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00011 0.00008 0.00000 0.00000 0.00001 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 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 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.20934 77 2S 0.07541 0.07026 78 7 H 1S -0.00048 -0.00531 0.21054 79 2S -0.00608 -0.01270 0.08099 0.08293 80 8 H 1S -0.00001 -0.00071 0.00000 0.00033 0.21127 81 2S -0.00060 -0.00206 0.00027 0.00273 0.08540 82 9 H 1S 0.00000 0.00001 0.00000 0.00045 0.00000 83 2S 0.00000 0.00005 0.00051 0.00340 0.00031 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00001 0.00028 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 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 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.09171 82 9 H 1S 0.00028 0.21349 83 2S 0.00285 0.08641 0.09702 84 10 H 1S 0.00028 0.00000 0.00031 0.21127 85 2S 0.00208 0.00028 0.00285 0.08540 0.09171 86 11 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00060 87 2S 0.00000 0.00001 0.00005 -0.00071 -0.00206 88 12 H 1S 0.00000 0.00000 0.00051 0.00000 0.00027 89 2S 0.00001 0.00045 0.00340 0.00033 0.00273 86 87 88 89 86 11 H 1S 0.20934 87 2S 0.07541 0.07026 88 12 H 1S -0.00048 -0.00531 0.21054 89 2S -0.00608 -0.01270 0.08099 0.08293 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.74003 3 2PX 0.38803 4 2PY 0.80320 5 2PZ 0.79003 6 3S 0.64900 7 3PX 0.29170 8 3PY 0.27110 9 3PZ 0.29678 10 4XX -0.02572 11 4YY 0.01093 12 4ZZ 0.01399 13 4XY 0.00381 14 4XZ 0.00109 15 4YZ 0.00919 16 2 C 1S 1.99180 17 2S 0.71670 18 2PX 0.56159 19 2PY 0.75341 20 2PZ 0.77407 21 3S 0.50121 22 3PX 0.39789 23 3PY 0.15366 24 3PZ 0.21833 25 4XX -0.02378 26 4YY 0.00203 27 4ZZ 0.01413 28 4XY 0.00209 29 4XZ 0.00265 30 4YZ 0.01153 31 3 C 1S 1.99205 32 2S 0.75187 33 2PX 0.39319 34 2PY 0.79880 35 2PZ 0.78870 36 3S 0.54230 37 3PX 0.29981 38 3PY 0.20663 39 3PZ 0.24671 40 4XX -0.02464 41 4YY 0.00293 42 4ZZ 0.01338 43 4XY 0.00802 44 4XZ 0.00128 45 4YZ 0.01038 46 4 C 1S 1.99180 47 2S 0.71670 48 2PX 0.56159 49 2PY 0.75341 50 2PZ 0.77407 51 3S 0.50121 52 3PX 0.39789 53 3PY 0.15366 54 3PZ 0.21833 55 4XX -0.02378 56 4YY 0.00203 57 4ZZ 0.01413 58 4XY 0.00209 59 4XZ 0.00265 60 4YZ 0.01153 61 5 C 1S 1.99191 62 2S 0.74003 63 2PX 0.38803 64 2PY 0.80320 65 2PZ 0.79003 66 3S 0.64900 67 3PX 0.29170 68 3PY 0.27110 69 3PZ 0.29678 70 4XX -0.02572 71 4YY 0.01093 72 4ZZ 0.01399 73 4XY 0.00381 74 4XZ 0.00109 75 4YZ 0.00919 76 6 H 1S 0.51713 77 2S 0.22927 78 7 H 1S 0.51940 79 2S 0.24339 80 8 H 1S 0.52086 81 2S 0.25474 82 9 H 1S 0.52323 83 2S 0.25104 84 10 H 1S 0.52086 85 2S 0.25474 86 11 H 1S 0.51713 87 2S 0.22927 88 12 H 1S 0.51940 89 2S 0.24339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.020602 0.529322 -0.013882 0.003718 -0.000349 0.000002 2 C 0.529322 4.826593 0.475390 -0.029711 0.003718 -0.000133 3 C -0.013882 0.475390 4.840720 0.475390 -0.013882 0.002947 4 C 0.003718 -0.029711 0.475390 4.826593 0.529322 -0.022228 5 C -0.000349 0.003718 -0.013882 0.529322 5.020602 0.363300 6 H 0.000002 -0.000133 0.002947 -0.022228 0.363300 0.430413 7 H 0.000002 0.000277 -0.006005 -0.040322 0.370252 -0.024575 8 H 0.000277 -0.003056 -0.044619 0.378643 -0.035443 -0.003390 9 H -0.002726 -0.041184 0.363023 -0.041184 -0.002726 0.000058 10 H -0.035443 0.378643 -0.044619 -0.003056 0.000277 -0.000001 11 H 0.363300 -0.022228 0.002947 -0.000133 0.000002 0.000000 12 H 0.370252 -0.040322 -0.006005 0.000277 0.000002 0.000000 7 8 9 10 11 12 1 C 0.000002 0.000277 -0.002726 -0.035443 0.363300 0.370252 2 C 0.000277 -0.003056 -0.041184 0.378643 -0.022228 -0.040322 3 C -0.006005 -0.044619 0.363023 -0.044619 0.002947 -0.006005 4 C -0.040322 0.378643 -0.041184 -0.003056 -0.000133 0.000277 5 C 0.370252 -0.035443 -0.002726 0.000277 0.000002 0.000002 6 H -0.024575 -0.003390 0.000058 -0.000001 0.000000 0.000000 7 H 0.455454 0.003334 0.004361 0.000006 0.000000 0.000000 8 H 0.003334 0.473771 0.003446 0.002630 -0.000001 0.000006 9 H 0.004361 0.003446 0.483336 0.003446 0.000058 0.004361 10 H 0.000006 0.002630 0.003446 0.473771 -0.003390 0.003334 11 H 0.000000 -0.000001 0.000058 -0.003390 0.430413 -0.024575 12 H 0.000000 0.000006 0.004361 0.003334 -0.024575 0.455454 Mulliken charges: 1 1 C -0.235074 2 C -0.077310 3 C -0.031406 4 C -0.077310 5 C -0.235074 6 H 0.253605 7 H 0.237215 8 H 0.224402 9 H 0.225729 10 H 0.224402 11 H 0.253605 12 H 0.237215 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.255746 2 C 0.147092 3 C 0.194323 4 C 0.147092 5 C 0.255746 Electronic spatial extent (au): = 540.1323 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.7117 Tot= 0.7117 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6394 YY= -2.5299 ZZ= -22.5265 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0742 YY= 16.0354 ZZ= -3.9612 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.0303 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5052 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.7577 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.9328 YYYY= -356.2338 ZZZZ= -66.4219 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -109.7588 XXZZ= -19.8713 YYZZ= -94.6695 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.470134417906D+02 E-N=-7.352647745262D+02 KE= 1.924259048649D+02 Symmetry A1 KE= 1.110248277230D+02 Symmetry A2 KE= 2.198602633319D+00 Symmetry B1 KE= 2.013758736485D+00 Symmetry B2 KE= 7.718871577210D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.459734 15.882246 2 (B2)--O -10.434675 15.880766 3 (A1)--O -10.434674 15.880650 4 (B2)--O -10.412293 15.879144 5 (A1)--O -10.412288 15.879542 6 (A1)--O -1.047016 1.542532 7 (B2)--O -0.988027 1.577399 8 (A1)--O -0.894772 1.578390 9 (B2)--O -0.792427 1.485682 10 (A1)--O -0.776052 1.127968 11 (B2)--O -0.699807 1.071238 12 (A1)--O -0.677235 1.296624 13 (A1)--O -0.634745 1.150378 14 (B2)--O -0.613829 1.436590 15 (B2)--O -0.579108 1.263539 16 (A1)--O -0.576522 1.174083 17 (B1)--O -0.557317 1.006879 18 (A2)--O -0.481026 1.099301 19 (B1)--V -0.333956 1.263884 20 (A2)--V -0.198653 1.413338 21 (B1)--V -0.128093 1.430431 22 (A1)--V -0.085526 0.907972 23 (B2)--V -0.061298 1.004262 24 (A1)--V -0.055291 1.001893 25 (B2)--V -0.026635 1.047032 26 (A1)--V -0.023438 1.223834 27 (A1)--V 0.012515 1.256813 28 (B2)--V 0.024800 1.252856 29 (A1)--V 0.116589 1.886198 30 (B2)--V 0.126972 1.133480 31 (A1)--V 0.160403 1.219214 32 (B2)--V 0.186468 1.715061 33 (A1)--V 0.264498 1.667975 34 (B1)--V 0.312921 1.962054 35 (B2)--V 0.315532 1.656515 36 (A2)--V 0.354227 2.005225 37 (A1)--V 0.379917 1.642666 38 (B2)--V 0.393278 2.167115 39 (B1)--V 0.400333 2.180578 40 (A1)--V 0.419897 2.050452 41 (B1)--V 0.446598 2.094954 42 (B2)--V 0.452913 2.219874 43 (A1)--V 0.464313 2.218040 44 (A2)--V 0.493567 2.168787 45 (A1)--V 0.621875 2.698645 46 (B2)--V 0.656307 2.627477 47 (A1)--V 0.660508 2.638894 48 (A1)--V 0.673329 2.562911 49 (B2)--V 0.688899 2.692588 50 (A1)--V 0.725697 2.657526 51 (B2)--V 0.731091 2.587157 52 (B2)--V 0.749821 2.436770 53 (A1)--V 0.796900 2.353706 54 (B2)--V 0.866085 2.148772 55 (A1)--V 0.897874 2.038951 56 (B2)--V 0.952846 2.256766 57 (B2)--V 1.051732 2.406195 58 (A2)--V 1.093718 2.488470 59 (A1)--V 1.101114 2.434456 60 (B1)--V 1.146221 2.552224 61 (A1)--V 1.173410 2.487353 62 (A2)--V 1.235811 2.634198 63 (B1)--V 1.340475 2.718493 64 (A2)--V 1.460339 2.834357 65 (B1)--V 1.499363 2.893182 66 (A1)--V 1.608977 3.069449 67 (B2)--V 1.637977 3.281045 68 (A1)--V 1.684912 3.260943 69 (A1)--V 1.776391 3.467594 70 (B2)--V 1.799038 3.298757 71 (B1)--V 1.812249 3.211212 72 (B2)--V 1.856543 3.513168 73 (A1)--V 1.937593 3.484217 74 (A2)--V 2.065763 3.522486 75 (A1)--V 2.078075 3.792985 76 (B2)--V 2.087178 3.858794 77 (B2)--V 2.129685 3.814874 78 (B1)--V 2.215026 3.697747 79 (A2)--V 2.226182 3.708666 80 (A1)--V 2.451660 4.304393 81 (B2)--V 2.471997 4.672275 82 (A1)--V 2.561362 4.541949 83 (B2)--V 2.766300 4.705898 84 (A1)--V 2.787206 4.814569 85 (A1)--V 3.853492 10.159839 86 (B2)--V 3.874044 10.106109 87 (A1)--V 3.914719 10.043820 88 (B2)--V 4.069365 10.056851 89 (A1)--V 4.246518 10.059417 Total kinetic energy from orbitals= 1.924259048649D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286697/Gau-10962.EIn" output file "/scratch/webmo-13362/286697/Gau-10962.EOu" message file "/scratch/webmo-13362/286697/Gau-10962.EMs" fchk file "/scratch/webmo-13362/286697/Gau-10962.EFC" mat. el file "/scratch/webmo-13362/286697/Gau-10962.EUF" Writing Wrt12E file "/scratch/webmo-13362/286697/Gau-10962.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) pentadienyl cation C2v NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.43464 2 C 1 s Val( 2s) 1.11378 -0.39392 3 C 1 s Ryd( 3s) 0.00064 0.93717 4 C 1 s Ryd( 4s) 0.00002 3.71065 5 C 1 px Val( 2p) 0.65984 -0.32144 6 C 1 px Ryd( 3p) 0.00042 0.37415 7 C 1 py Val( 2p) 1.14781 -0.23568 8 C 1 py Ryd( 3p) 0.00298 0.48368 9 C 1 pz Val( 2p) 1.19605 -0.25527 10 C 1 pz Ryd( 3p) 0.00353 0.62967 11 C 1 dxy Ryd( 3d) 0.00060 1.60321 12 C 1 dxz Ryd( 3d) 0.00015 1.51408 13 C 1 dyz Ryd( 3d) 0.00116 2.03430 14 C 1 dx2y2 Ryd( 3d) 0.00098 1.96494 15 C 1 dz2 Ryd( 3d) 0.00132 1.94623 16 C 2 s Cor( 1s) 2.00000 -10.41227 17 C 2 s Val( 2s) 1.00469 -0.33668 18 C 2 s Ryd( 3s) 0.00120 0.86558 19 C 2 s Ryd( 4s) 0.00005 3.88798 20 C 2 px Val( 2p) 0.99957 -0.32168 21 C 2 px Ryd( 3p) 0.00063 0.41143 22 C 2 py Val( 2p) 1.05837 -0.22494 23 C 2 py Ryd( 3p) 0.00463 0.50768 24 C 2 pz Val( 2p) 1.23339 -0.26859 25 C 2 pz Ryd( 3p) 0.00490 0.85583 26 C 2 dxy Ryd( 3d) 0.00019 1.71886 27 C 2 dxz Ryd( 3d) 0.00058 1.57703 28 C 2 dyz Ryd( 3d) 0.00095 2.16705 29 C 2 dx2y2 Ryd( 3d) 0.00069 2.13030 30 C 2 dz2 Ryd( 3d) 0.00112 2.00470 31 C 3 s Cor( 1s) 2.00000 -10.45970 32 C 3 s Val( 2s) 1.01846 -0.36131 33 C 3 s Ryd( 3s) 0.00098 0.86159 34 C 3 s Ryd( 4s) 0.00006 3.87491 35 C 3 px Val( 2p) 0.67496 -0.33150 36 C 3 px Ryd( 3p) 0.00000 0.39450 37 C 3 py Val( 2p) 1.05008 -0.22860 38 C 3 py Ryd( 3p) 0.00348 0.55626 39 C 3 pz Val( 2p) 1.20501 -0.28144 40 C 3 pz Ryd( 3p) 0.00513 0.85721 41 C 3 dxy Ryd( 3d) 0.00090 1.69222 42 C 3 dxz Ryd( 3d) 0.00020 1.53724 43 C 3 dyz Ryd( 3d) 0.00090 2.11491 44 C 3 dx2y2 Ryd( 3d) 0.00068 2.12265 45 C 3 dz2 Ryd( 3d) 0.00134 1.98201 46 C 4 s Cor( 1s) 2.00000 -10.41227 47 C 4 s Val( 2s) 1.00469 -0.33668 48 C 4 s Ryd( 3s) 0.00120 0.86558 49 C 4 s Ryd( 4s) 0.00005 3.88798 50 C 4 px Val( 2p) 0.99957 -0.32168 51 C 4 px Ryd( 3p) 0.00063 0.41143 52 C 4 py Val( 2p) 1.05837 -0.22494 53 C 4 py Ryd( 3p) 0.00463 0.50768 54 C 4 pz Val( 2p) 1.23339 -0.26859 55 C 4 pz Ryd( 3p) 0.00490 0.85583 56 C 4 dxy Ryd( 3d) 0.00019 1.71886 57 C 4 dxz Ryd( 3d) 0.00058 1.57703 58 C 4 dyz Ryd( 3d) 0.00095 2.16705 59 C 4 dx2y2 Ryd( 3d) 0.00069 2.13030 60 C 4 dz2 Ryd( 3d) 0.00112 2.00470 61 C 5 s Cor( 1s) 2.00000 -10.43464 62 C 5 s Val( 2s) 1.11378 -0.39392 63 C 5 s Ryd( 3s) 0.00064 0.93717 64 C 5 s Ryd( 4s) 0.00002 3.71065 65 C 5 px Val( 2p) 0.65984 -0.32144 66 C 5 px Ryd( 3p) 0.00042 0.37415 67 C 5 py Val( 2p) 1.14781 -0.23568 68 C 5 py Ryd( 3p) 0.00298 0.48368 69 C 5 pz Val( 2p) 1.19605 -0.25527 70 C 5 pz Ryd( 3p) 0.00353 0.62967 71 C 5 dxy Ryd( 3d) 0.00060 1.60321 72 C 5 dxz Ryd( 3d) 0.00015 1.51408 73 C 5 dyz Ryd( 3d) 0.00116 2.03430 74 C 5 dx2y2 Ryd( 3d) 0.00098 1.96494 75 C 5 dz2 Ryd( 3d) 0.00132 1.94623 76 H 6 s Val( 1s) 0.73480 -0.07404 77 H 6 s Ryd( 2s) 0.00035 0.42358 78 H 7 s Val( 1s) 0.75419 -0.09477 79 H 7 s Ryd( 2s) 0.00070 0.43904 80 H 8 s Val( 1s) 0.71875 -0.06510 81 H 8 s Ryd( 2s) 0.00076 0.41751 82 H 9 s Val( 1s) 0.73705 -0.10263 83 H 9 s Ryd( 2s) 0.00120 0.41746 84 H 10 s Val( 1s) 0.71875 -0.06510 85 H 10 s Ryd( 2s) 0.00076 0.41751 86 H 11 s Val( 1s) 0.73480 -0.07404 87 H 11 s Ryd( 2s) 0.00035 0.42358 88 H 12 s Val( 1s) 0.75419 -0.09477 89 H 12 s Ryd( 2s) 0.00070 0.43904 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.12927 2.00000 4.11747 0.01180 6.12927 C 2 -0.31096 2.00000 4.29602 0.01494 6.31096 C 3 0.03780 2.00000 3.94851 0.01369 5.96220 C 4 -0.31096 2.00000 4.29602 0.01494 6.31096 C 5 -0.12927 2.00000 4.11747 0.01180 6.12927 H 6 0.26485 0.00000 0.73480 0.00035 0.73515 H 7 0.24512 0.00000 0.75419 0.00070 0.75488 H 8 0.28049 0.00000 0.71875 0.00076 0.71951 H 9 0.26174 0.00000 0.73705 0.00120 0.73826 H 10 0.28049 0.00000 0.71875 0.00076 0.71951 H 11 0.26485 0.00000 0.73480 0.00035 0.73515 H 12 0.24512 0.00000 0.75419 0.00070 0.75488 ==================================================================== * Total * 1.00000 9.99998 25.92802 0.07200 36.00000 Natural Population --------------------------------------------------------- Core 9.99998 ( 99.9998% of 10) Valence 25.92802 ( 99.7232% of 26) Natural Minimal Basis 35.92800 ( 99.8000% of 36) Natural Rydberg Basis 0.07200 ( 0.2000% of 36) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.00)3p( 0.01) C 2 [core]2s( 1.00)2p( 3.29)3p( 0.01) C 3 [core]2s( 1.02)2p( 2.93)3p( 0.01) C 4 [core]2s( 1.00)2p( 3.29)3p( 0.01) C 5 [core]2s( 1.11)2p( 3.00)3p( 0.01) H 6 1s( 0.73) H 7 1s( 0.75) H 8 1s( 0.72) H 9 1s( 0.74) H 10 1s( 0.72) H 11 1s( 0.73) H 12 1s( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 33.85149 2.14851 5 11 0 2 2 3 2 2 1.63 35.12847 0.87153 5 13 0 0 0 1 3 2 1.43 35.12847 0.87153 5 13 0 0 0 1 4 2 1.63 35.12847 0.87153 5 13 0 0 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99998 (100.000% of 10) Valence Lewis 25.12849 ( 96.648% of 26) ================== ============================= Total Lewis 35.12847 ( 97.579% of 36) ----------------------------------------------------- Valence non-Lewis 0.82921 ( 2.303% of 36) Rydberg non-Lewis 0.04232 ( 0.118% of 36) ================== ============================= Total non-Lewis 0.87153 ( 2.421% of 36) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99113) BD ( 1) C 1- C 2 ( 48.30%) 0.6950* C 1 s( 38.13%)p 1.62( 61.78%)d 0.00( 0.09%) 0.0000 0.6172 -0.0197 0.0005 0.0000 0.0000 0.6660 0.0183 -0.4163 -0.0248 0.0000 0.0000 -0.0227 -0.0200 -0.0020 ( 51.70%) 0.7190* C 2 s( 35.83%)p 1.79( 64.10%)d 0.00( 0.07%) 0.0000 0.5983 -0.0167 0.0011 0.0000 0.0000 -0.6855 -0.0330 0.4122 -0.0089 0.0000 0.0000 -0.0206 -0.0162 0.0021 7. (1.63896) BD ( 2) C 1- C 2 ( 39.50%) 0.6285* C 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0189 0.0000 0.0000 0.0000 0.0000 0.0304 -0.0150 0.0000 0.0000 0.0000 ( 60.50%) 0.7778* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0188 0.0000 0.0000 0.0000 0.0000 -0.0060 0.0242 0.0000 0.0000 0.0000 8. (1.98870) BD ( 1) C 1- H 11 ( 63.18%) 0.7949* C 1 s( 31.09%)p 2.21( 68.82%)d 0.00( 0.09%) 0.0000 0.5575 0.0059 -0.0008 0.0000 0.0000 -0.7443 -0.0015 -0.3658 0.0208 0.0000 0.0000 0.0214 -0.0211 -0.0032 ( 36.82%) 0.6068* H 11 s(100.00%) 1.0000 0.0010 9. (1.98866) BD ( 1) C 1- H 12 ( 62.29%) 0.7892* C 1 s( 30.75%)p 2.25( 69.16%)d 0.00( 0.10%) 0.0000 0.5544 0.0102 0.0004 0.0000 0.0000 0.0069 -0.0294 0.8311 -0.0024 0.0000 0.0000 0.0030 -0.0022 0.0308 ( 37.71%) 0.6141* H 12 s(100.00%) 1.0000 0.0019 10. (1.98566) BD ( 1) C 2- C 3 ( 49.56%) 0.7040* C 2 s( 33.68%)p 1.97( 66.25%)d 0.00( 0.07%) 0.0000 0.5802 -0.0100 -0.0005 0.0000 0.0000 0.7264 0.0171 0.3669 -0.0032 0.0000 0.0000 0.0192 -0.0191 -0.0009 ( 50.44%) 0.7102* C 3 s( 35.59%)p 1.81( 64.34%)d 0.00( 0.07%) 0.0000 0.5965 -0.0109 -0.0008 0.0000 0.0000 -0.7068 -0.0104 -0.3792 0.0022 0.0000 0.0000 0.0188 -0.0176 -0.0013 11. (1.98028) BD ( 1) C 2- H 10 ( 64.25%) 0.8016* C 2 s( 30.48%)p 2.28( 69.45%)d 0.00( 0.07%) 0.0000 0.5517 0.0222 -0.0005 0.0000 0.0000 -0.0195 -0.0092 -0.8329 0.0184 0.0000 0.0000 0.0004 -0.0036 0.0260 ( 35.75%) 0.5979* H 10 s(100.00%) 1.0000 0.0026 12. (1.98566) BD ( 1) C 3- C 4 ( 50.44%) 0.7102* C 3 s( 35.59%)p 1.81( 64.34%)d 0.00( 0.07%) 0.0000 0.5965 -0.0109 -0.0008 0.0000 0.0000 0.7068 0.0104 -0.3792 0.0022 0.0000 0.0000 -0.0188 -0.0176 -0.0013 ( 49.56%) 0.7040* C 4 s( 33.68%)p 1.97( 66.25%)d 0.00( 0.07%) 0.0000 0.5802 -0.0100 -0.0005 0.0000 0.0000 -0.7264 -0.0171 0.3669 -0.0032 0.0000 0.0000 -0.0192 -0.0191 -0.0009 13. (1.98170) BD ( 1) C 3- H 9 ( 63.28%) 0.7955* C 3 s( 28.80%)p 2.47( 71.11%)d 0.00( 0.09%) 0.0000 0.5364 0.0180 0.0016 0.0000 0.0000 0.0000 0.0000 0.8431 -0.0162 0.0000 0.0000 0.0000 -0.0024 0.0294 ( 36.72%) 0.6060* H 9 s(100.00%) 1.0000 0.0033 14. (1.99113) BD ( 1) C 4- C 5 ( 51.70%) 0.7190* C 4 s( 35.83%)p 1.79( 64.10%)d 0.00( 0.07%) 0.0000 0.5983 -0.0167 0.0011 0.0000 0.0000 0.6855 0.0330 0.4122 -0.0089 0.0000 0.0000 0.0206 -0.0162 0.0021 ( 48.30%) 0.6950* C 5 s( 38.13%)p 1.62( 61.78%)d 0.00( 0.09%) 0.0000 0.6172 -0.0197 0.0005 0.0000 0.0000 -0.6660 -0.0183 -0.4163 -0.0248 0.0000 0.0000 0.0227 -0.0200 -0.0020 15. (1.63896) BD ( 2) C 4- C 5 ( 60.50%) 0.7778* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0188 0.0000 0.0000 0.0000 0.0000 0.0060 0.0242 0.0000 0.0000 0.0000 ( 39.50%) 0.6285* C 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0189 0.0000 0.0000 0.0000 0.0000 -0.0304 -0.0150 0.0000 0.0000 0.0000 16. (1.98028) BD ( 1) C 4- H 8 ( 64.25%) 0.8016* C 4 s( 30.48%)p 2.28( 69.45%)d 0.00( 0.07%) 0.0000 0.5517 0.0222 -0.0005 0.0000 0.0000 0.0195 0.0092 -0.8329 0.0184 0.0000 0.0000 -0.0004 -0.0036 0.0260 ( 35.75%) 0.5979* H 8 s(100.00%) 1.0000 0.0026 17. (1.98870) BD ( 1) C 5- H 6 ( 63.18%) 0.7949* C 5 s( 31.09%)p 2.21( 68.82%)d 0.00( 0.09%) 0.0000 0.5575 0.0059 -0.0008 0.0000 0.0000 0.7443 0.0015 -0.3658 0.0208 0.0000 0.0000 -0.0214 -0.0211 -0.0032 ( 36.82%) 0.6068* H 6 s(100.00%) 1.0000 0.0010 18. (1.98866) BD ( 1) C 5- H 7 ( 62.29%) 0.7892* C 5 s( 30.75%)p 2.25( 69.16%)d 0.00( 0.10%) 0.0000 0.5544 0.0102 0.0004 0.0000 0.0000 -0.0069 0.0294 0.8311 -0.0024 0.0000 0.0000 -0.0030 -0.0022 0.0308 ( 37.71%) 0.6141* H 7 s(100.00%) 1.0000 0.0019 ---------------- non-Lewis ---------------------------------------------------- 19. (0.67516) LV ( 1) C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 0.0000 0.0000 0.0000 20. (0.00540) BD*( 1) C 1- C 2 ( 51.70%) 0.7190* C 1 s( 38.13%)p 1.62( 61.78%)d 0.00( 0.09%) 0.0000 0.6172 -0.0197 0.0005 0.0000 0.0000 0.6660 0.0183 -0.4163 -0.0248 0.0000 0.0000 -0.0227 -0.0200 -0.0020 ( 48.30%) -0.6950* C 2 s( 35.83%)p 1.79( 64.10%)d 0.00( 0.07%) 0.0000 0.5983 -0.0167 0.0011 0.0000 0.0000 -0.6855 -0.0330 0.4122 -0.0089 0.0000 0.0000 -0.0206 -0.0162 0.0021 21. (0.02236) BD*( 2) C 1- C 2 ( 60.50%) 0.7778* C 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0189 0.0000 0.0000 0.0000 0.0000 0.0304 -0.0150 0.0000 0.0000 0.0000 ( 39.50%) -0.6285* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0188 0.0000 0.0000 0.0000 0.0000 -0.0060 0.0242 0.0000 0.0000 0.0000 22. (0.00405) BD*( 1) C 1- H 11 ( 36.82%) 0.6068* C 1 s( 31.09%)p 2.21( 68.82%)d 0.00( 0.09%) 0.0000 -0.5575 -0.0059 0.0008 0.0000 0.0000 0.7443 0.0015 0.3658 -0.0208 0.0000 0.0000 -0.0214 0.0211 0.0032 ( 63.18%) -0.7949* H 11 s(100.00%) -1.0000 -0.0010 23. (0.00669) BD*( 1) C 1- H 12 ( 37.71%) 0.6141* C 1 s( 30.75%)p 2.25( 69.16%)d 0.00( 0.10%) 0.0000 -0.5544 -0.0102 -0.0004 0.0000 0.0000 -0.0069 0.0294 -0.8311 0.0024 0.0000 0.0000 -0.0030 0.0022 -0.0308 ( 62.29%) -0.7892* H 12 s(100.00%) -1.0000 -0.0019 24. (0.01443) BD*( 1) C 2- C 3 ( 50.44%) 0.7102* C 2 s( 33.68%)p 1.97( 66.25%)d 0.00( 0.07%) 0.0000 -0.5802 0.0100 0.0005 0.0000 0.0000 -0.7264 -0.0171 -0.3669 0.0032 0.0000 0.0000 -0.0192 0.0191 0.0009 ( 49.56%) -0.7040* C 3 s( 35.59%)p 1.81( 64.34%)d 0.00( 0.07%) 0.0000 -0.5965 0.0109 0.0008 0.0000 0.0000 0.7068 0.0104 0.3792 -0.0022 0.0000 0.0000 -0.0188 0.0176 0.0013 25. (0.01676) BD*( 1) C 2- H 10 ( 35.75%) 0.5979* C 2 s( 30.48%)p 2.28( 69.45%)d 0.00( 0.07%) 0.0000 -0.5517 -0.0222 0.0005 0.0000 0.0000 0.0195 0.0092 0.8329 -0.0184 0.0000 0.0000 -0.0004 0.0036 -0.0260 ( 64.25%) -0.8016* H 10 s(100.00%) -1.0000 -0.0026 26. (0.01443) BD*( 1) C 3- C 4 ( 49.56%) 0.7040* C 3 s( 35.59%)p 1.81( 64.34%)d 0.00( 0.07%) 0.0000 0.5965 -0.0109 -0.0008 0.0000 0.0000 0.7068 0.0104 -0.3792 0.0022 0.0000 0.0000 -0.0188 -0.0176 -0.0013 ( 50.44%) -0.7102* C 4 s( 33.68%)p 1.97( 66.25%)d 0.00( 0.07%) 0.0000 0.5802 -0.0100 -0.0005 0.0000 0.0000 -0.7264 -0.0171 0.3669 -0.0032 0.0000 0.0000 -0.0192 -0.0191 -0.0009 27. (0.01467) BD*( 1) C 3- H 9 ( 36.72%) 0.6060* C 3 s( 28.80%)p 2.47( 71.11%)d 0.00( 0.09%) 0.0000 -0.5364 -0.0180 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.8431 0.0162 0.0000 0.0000 0.0000 0.0024 -0.0294 ( 63.28%) -0.7955* H 9 s(100.00%) -1.0000 -0.0033 28. (0.00540) BD*( 1) C 4- C 5 ( 48.30%) 0.6950* C 4 s( 35.83%)p 1.79( 64.10%)d 0.00( 0.07%) 0.0000 -0.5983 0.0167 -0.0011 0.0000 0.0000 -0.6855 -0.0330 -0.4122 0.0089 0.0000 0.0000 -0.0206 0.0162 -0.0021 ( 51.70%) -0.7190* C 5 s( 38.13%)p 1.62( 61.78%)d 0.00( 0.09%) 0.0000 -0.6172 0.0197 -0.0005 0.0000 0.0000 0.6660 0.0183 0.4163 0.0248 0.0000 0.0000 -0.0227 0.0200 0.0020 29. (0.02236) BD*( 2) C 4- C 5 ( 39.50%) 0.6285* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0188 0.0000 0.0000 0.0000 0.0000 -0.0060 -0.0242 0.0000 0.0000 0.0000 ( 60.50%) -0.7778* C 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 -0.9992 0.0189 0.0000 0.0000 0.0000 0.0000 0.0304 0.0150 0.0000 0.0000 0.0000 30. (0.01676) BD*( 1) C 4- H 8 ( 35.75%) 0.5979* C 4 s( 30.48%)p 2.28( 69.45%)d 0.00( 0.07%) 0.0000 -0.5517 -0.0222 0.0005 0.0000 0.0000 -0.0195 -0.0092 0.8329 -0.0184 0.0000 0.0000 0.0004 0.0036 -0.0260 ( 64.25%) -0.8016* H 8 s(100.00%) -1.0000 -0.0026 31. (0.00405) BD*( 1) C 5- H 6 ( 36.82%) 0.6068* C 5 s( 31.09%)p 2.21( 68.82%)d 0.00( 0.09%) 0.0000 -0.5575 -0.0059 0.0008 0.0000 0.0000 -0.7443 -0.0015 0.3658 -0.0208 0.0000 0.0000 0.0214 0.0211 0.0032 ( 63.18%) -0.7949* H 6 s(100.00%) -1.0000 -0.0010 32. (0.00669) BD*( 1) C 5- H 7 ( 37.71%) 0.6141* C 5 s( 30.75%)p 2.25( 69.16%)d 0.00( 0.10%) 0.0000 -0.5544 -0.0102 -0.0004 0.0000 0.0000 0.0069 -0.0294 -0.8311 0.0024 0.0000 0.0000 0.0030 0.0022 -0.0308 ( 62.29%) -0.7892* H 7 s(100.00%) -1.0000 -0.0019 33. (0.00411) RY ( 1) C 1 s( 1.47%)p62.54( 91.97%)d 4.46( 6.56%) 0.0000 -0.0065 0.1163 0.0338 0.0000 0.0000 -0.0181 -0.6009 -0.0267 -0.7467 0.0000 0.0000 -0.1146 0.1254 0.1916 34. (0.00049) RY ( 2) C 1 s( 11.21%)p 7.57( 84.87%)d 0.35( 3.92%) 0.0000 0.0010 0.3226 -0.0894 0.0000 0.0000 0.0362 -0.6680 -0.0323 0.6326 0.0000 0.0000 0.0600 0.1110 0.1526 35. (0.00015) RY ( 3) C 1 s( 0.00%)p 1.00( 91.16%)d 0.10( 8.84%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.9548 0.0000 0.0000 0.0000 0.0000 0.2963 -0.0231 0.0000 0.0000 0.0000 36. (0.00003) RY ( 4) C 1 s( 53.84%)p 0.00( 0.26%)d 0.85( 45.90%) 37. (0.00000) RY ( 5) C 1 s( 50.70%)p 0.35( 17.63%)d 0.62( 31.66%) 38. (0.00000) RY ( 6) C 1 s( 31.28%)p 0.06( 1.80%)d 2.14( 66.92%) 39. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 8.88%)d10.26( 91.12%) 40. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 41. (0.00000) RY ( 9) C 1 s( 42.86%)p 0.04( 1.73%)d 1.29( 55.41%) 42. (0.00000) RY (10) C 1 s( 8.68%)p 0.23( 1.97%)d10.29( 89.35%) 43. (0.00516) RY ( 1) C 2 s( 1.67%)p55.27( 92.24%)d 3.65( 6.09%) 0.0000 -0.0071 0.1262 -0.0266 0.0000 0.0000 0.0065 -0.2851 0.0282 0.9167 0.0000 0.0000 0.0258 0.1183 0.2150 44. (0.00292) RY ( 2) C 2 s( 0.32%)p99.99( 95.62%)d12.49( 4.06%) 0.0000 0.0132 0.0511 0.0215 0.0000 0.0000 -0.0299 0.9440 0.0094 0.2530 0.0000 0.0000 -0.1419 0.0729 0.1230 45. (0.00051) RY ( 3) C 2 s( 0.00%)p 1.00( 67.39%)d 0.48( 32.61%) 0.0000 0.0000 0.0000 0.0000 0.0196 0.8207 0.0000 0.0000 0.0000 0.0000 0.5703 -0.0307 0.0000 0.0000 0.0000 46. (0.00020) RY ( 4) C 2 s( 74.08%)p 0.06( 4.49%)d 0.29( 21.42%) 0.0000 0.0039 0.7768 0.3707 0.0000 0.0000 -0.0073 -0.0130 0.0275 -0.2097 0.0000 0.0000 0.2617 0.2276 0.3065 47. (0.00010) RY ( 5) C 2 s( 1.01%)p 4.40( 4.44%)d93.68( 94.55%) 48. (0.00002) RY ( 6) C 2 s( 91.80%)p 0.00( 0.12%)d 0.09( 8.08%) 49. (0.00000) RY ( 7) C 2 s( 29.67%)p 0.11( 3.25%)d 2.26( 67.08%) 50. (0.00000) RY ( 8) C 2 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 51. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 32.55%)d 2.07( 67.45%) 52. (0.00000) RY (10) C 2 s( 1.46%)p 0.03( 0.04%)d67.43( 98.50%) 53. (0.00557) RY ( 1) C 3 s( 5.68%)p15.47( 87.89%)d 1.13( 6.42%) 0.0000 -0.0050 0.2359 -0.0337 0.0000 0.0000 0.0000 0.0000 -0.0269 -0.9371 0.0000 0.0000 0.0000 0.1321 0.2163 54. (0.00340) RY ( 2) C 3 s( 0.00%)p 1.00( 95.46%)d 0.05( 4.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0087 0.9770 0.0000 0.0000 0.0000 0.0000 0.2132 0.0000 0.0000 55. (0.00090) RY ( 3) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 56. (0.00015) RY ( 4) C 3 s( 50.22%)p 0.21( 10.40%)d 0.78( 39.38%) 0.0000 0.0033 0.6422 0.2997 0.0000 0.0000 0.0000 0.0000 -0.0283 0.3213 0.0000 0.0000 0.0000 0.3105 0.5453 57. (0.00008) RY ( 5) C 3 s( 82.21%)p 0.01( 0.71%)d 0.21( 17.07%) 58. (0.00003) RY ( 6) C 3 s( 0.00%)p 1.00( 4.61%)d20.67( 95.39%) 59. (0.00000) RY ( 7) C 3 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 60. (0.00000) RY ( 8) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 61. (0.00000) RY ( 9) C 3 s( 39.53%)p 0.02( 0.71%)d 1.51( 59.76%) 62. (0.00000) RY (10) C 3 s( 22.38%)p 0.02( 0.41%)d 3.45( 77.22%) 63. (0.00516) RY ( 1) C 4 s( 1.67%)p55.27( 92.24%)d 3.65( 6.09%) 0.0000 -0.0071 0.1262 -0.0266 0.0000 0.0000 -0.0065 0.2851 0.0282 0.9167 0.0000 0.0000 -0.0258 0.1183 0.2150 64. (0.00292) RY ( 2) C 4 s( 0.32%)p99.99( 95.62%)d12.49( 4.06%) 0.0000 0.0132 0.0511 0.0215 0.0000 0.0000 0.0299 -0.9440 0.0094 0.2530 0.0000 0.0000 0.1419 0.0729 0.1230 65. (0.00051) RY ( 3) C 4 s( 0.00%)p 1.00( 67.39%)d 0.48( 32.61%) 0.0000 0.0000 0.0000 0.0000 0.0196 0.8207 0.0000 0.0000 0.0000 0.0000 -0.5703 -0.0307 0.0000 0.0000 0.0000 66. (0.00020) RY ( 4) C 4 s( 74.08%)p 0.06( 4.49%)d 0.29( 21.42%) 0.0000 0.0039 0.7768 0.3707 0.0000 0.0000 0.0073 0.0130 0.0275 -0.2097 0.0000 0.0000 -0.2617 0.2276 0.3065 67. (0.00010) RY ( 5) C 4 s( 1.01%)p 4.40( 4.44%)d93.68( 94.55%) 68. (0.00002) RY ( 6) C 4 s( 91.80%)p 0.00( 0.12%)d 0.09( 8.08%) 69. (0.00000) RY ( 7) C 4 s( 29.67%)p 0.11( 3.25%)d 2.26( 67.08%) 70. (0.00000) RY ( 8) C 4 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 71. (0.00000) RY ( 9) C 4 s( 0.00%)p 1.00( 32.55%)d 2.07( 67.45%) 72. (0.00000) RY (10) C 4 s( 1.46%)p 0.03( 0.04%)d67.43( 98.50%) 73. (0.00411) RY ( 1) C 5 s( 1.47%)p62.54( 91.97%)d 4.46( 6.56%) 0.0000 -0.0065 0.1163 0.0338 0.0000 0.0000 0.0181 0.6009 -0.0267 -0.7467 0.0000 0.0000 0.1146 0.1254 0.1916 74. (0.00049) RY ( 2) C 5 s( 11.21%)p 7.57( 84.87%)d 0.35( 3.92%) 0.0000 0.0010 0.3226 -0.0894 0.0000 0.0000 -0.0362 0.6680 -0.0323 0.6326 0.0000 0.0000 -0.0600 0.1110 0.1526 75. (0.00015) RY ( 3) C 5 s( 0.00%)p 1.00( 91.16%)d 0.10( 8.84%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.9548 0.0000 0.0000 0.0000 0.0000 -0.2963 -0.0231 0.0000 0.0000 0.0000 76. (0.00003) RY ( 4) C 5 s( 53.84%)p 0.00( 0.26%)d 0.85( 45.90%) 77. (0.00000) RY ( 5) C 5 s( 50.70%)p 0.35( 17.63%)d 0.62( 31.66%) 78. (0.00000) RY ( 6) C 5 s( 31.28%)p 0.06( 1.80%)d 2.14( 66.92%) 79. (0.00000) RY ( 7) C 5 s( 0.00%)p 1.00( 8.88%)d10.26( 91.12%) 80. (0.00000) RY ( 8) C 5 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 81. (0.00000) RY ( 9) C 5 s( 42.86%)p 0.04( 1.73%)d 1.29( 55.41%) 82. (0.00000) RY (10) C 5 s( 8.68%)p 0.23( 1.97%)d10.29( 89.35%) 83. (0.00035) RY ( 1) H 6 s(100.00%) -0.0010 1.0000 84. (0.00070) RY ( 1) H 7 s(100.00%) -0.0019 1.0000 85. (0.00077) RY ( 1) H 8 s(100.00%) -0.0026 1.0000 86. (0.00121) RY ( 1) H 9 s(100.00%) -0.0033 1.0000 87. (0.00077) RY ( 1) H 10 s(100.00%) -0.0026 1.0000 88. (0.00035) RY ( 1) H 11 s(100.00%) -0.0010 1.0000 89. (0.00070) RY ( 1) H 12 s(100.00%) -0.0019 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 =============================================================================== 7. BD ( 2) C 1- C 2 121.9 90.0 90.5 178.9 88.8 89.2 180.3 89.4 10. BD ( 1) C 2- C 3 62.2 90.0 -- -- -- 119.2 270.0 1.3 12. BD ( 1) C 3- C 4 117.8 90.0 119.2 90.0 1.3 -- -- -- 15. BD ( 2) C 4- C 5 58.1 90.0 89.2 179.7 89.4 90.5 181.1 88.8 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. BD ( 1) C 1- C 2 24. BD*( 1) C 2- C 3 1.20 1.16 0.033 6. BD ( 1) C 1- C 2 25. BD*( 1) C 2- H 10 1.18 1.12 0.032 6. BD ( 1) C 1- C 2 26. BD*( 1) C 3- C 4 1.87 1.16 0.042 6. BD ( 1) C 1- C 2 53. RY ( 1) C 3 1.93 1.79 0.052 6. BD ( 1) C 1- C 2 54. RY ( 2) C 3 0.66 1.49 0.028 7. BD ( 2) C 1- C 2 19. LV ( 1) C 3 95.77 0.14 0.102 7. BD ( 2) C 1- C 2 21. BD*( 2) C 1- C 2 4.02 0.29 0.030 7. BD ( 2) C 1- C 2 45. RY ( 3) C 2 0.77 1.31 0.028 7. BD ( 2) C 1- C 2 55. RY ( 3) C 3 0.87 2.16 0.039 7. BD ( 2) C 1- C 2 60. RY ( 8) C 3 1.00 0.86 0.026 8. BD ( 1) C 1- H 11 24. BD*( 1) C 2- C 3 4.36 1.03 0.060 8. BD ( 1) C 1- H 11 43. RY ( 1) C 2 0.92 1.65 0.035 9. BD ( 1) C 1- H 12 24. BD*( 1) C 2- C 3 0.57 1.03 0.022 9. BD ( 1) C 1- H 12 25. BD*( 1) C 2- H 10 3.90 0.99 0.056 9. BD ( 1) C 1- H 12 44. RY ( 2) C 2 1.71 1.31 0.042 10. BD ( 1) C 2- C 3 20. BD*( 1) C 1- C 2 1.09 1.22 0.032 10. BD ( 1) C 2- C 3 22. BD*( 1) C 1- H 11 1.25 1.11 0.033 10. BD ( 1) C 2- C 3 25. BD*( 1) C 2- H 10 0.72 1.11 0.025 10. BD ( 1) C 2- C 3 26. BD*( 1) C 3- C 4 0.88 1.15 0.028 10. BD ( 1) C 2- C 3 28. BD*( 1) C 4- C 5 1.58 1.22 0.039 10. BD ( 1) C 2- C 3 33. RY ( 1) C 1 2.15 1.71 0.054 10. BD ( 1) C 2- C 3 63. RY ( 1) C 4 2.17 1.76 0.055 11. BD ( 1) C 2- H 10 20. BD*( 1) C 1- C 2 0.59 1.09 0.023 11. BD ( 1) C 2- H 10 23. BD*( 1) C 1- H 12 2.63 0.97 0.045 11. BD ( 1) C 2- H 10 27. BD*( 1) C 3- H 9 2.84 0.95 0.046 11. BD ( 1) C 2- H 10 33. RY ( 1) C 1 0.95 1.58 0.035 11. BD ( 1) C 2- H 10 54. RY ( 2) C 3 0.56 1.35 0.024 12. BD ( 1) C 3- C 4 20. BD*( 1) C 1- C 2 1.58 1.22 0.039 12. BD ( 1) C 3- C 4 24. BD*( 1) C 2- C 3 0.88 1.15 0.028 12. BD ( 1) C 3- C 4 28. BD*( 1) C 4- C 5 1.09 1.22 0.032 12. BD ( 1) C 3- C 4 30. BD*( 1) C 4- H 8 0.72 1.11 0.025 12. BD ( 1) C 3- C 4 31. BD*( 1) C 5- H 6 1.25 1.11 0.033 12. BD ( 1) C 3- C 4 43. RY ( 1) C 2 2.17 1.76 0.055 12. BD ( 1) C 3- C 4 73. RY ( 1) C 5 2.15 1.71 0.054 13. BD ( 1) C 3- H 9 25. BD*( 1) C 2- H 10 3.06 1.01 0.049 13. BD ( 1) C 3- H 9 30. BD*( 1) C 4- H 8 3.06 1.01 0.049 13. BD ( 1) C 3- H 9 43. RY ( 1) C 2 0.75 1.66 0.031 13. BD ( 1) C 3- H 9 63. RY ( 1) C 4 0.75 1.66 0.031 14. BD ( 1) C 4- C 5 24. BD*( 1) C 2- C 3 1.87 1.16 0.042 14. BD ( 1) C 4- C 5 26. BD*( 1) C 3- C 4 1.20 1.16 0.033 14. BD ( 1) C 4- C 5 30. BD*( 1) C 4- H 8 1.18 1.12 0.032 14. BD ( 1) C 4- C 5 53. RY ( 1) C 3 1.93 1.79 0.052 14. BD ( 1) C 4- C 5 54. RY ( 2) C 3 0.66 1.49 0.028 15. BD ( 2) C 4- C 5 19. LV ( 1) C 3 95.77 0.14 0.102 15. BD ( 2) C 4- C 5 29. BD*( 2) C 4- C 5 4.02 0.29 0.030 15. BD ( 2) C 4- C 5 55. RY ( 3) C 3 0.87 2.16 0.039 15. BD ( 2) C 4- C 5 60. RY ( 8) C 3 1.00 0.86 0.026 15. BD ( 2) C 4- C 5 65. RY ( 3) C 4 0.77 1.31 0.028 16. BD ( 1) C 4- H 8 27. BD*( 1) C 3- H 9 2.84 0.95 0.046 16. BD ( 1) C 4- H 8 28. BD*( 1) C 4- C 5 0.59 1.09 0.023 16. BD ( 1) C 4- H 8 32. BD*( 1) C 5- H 7 2.63 0.97 0.045 16. BD ( 1) C 4- H 8 54. RY ( 2) C 3 0.56 1.35 0.024 16. BD ( 1) C 4- H 8 73. RY ( 1) C 5 0.95 1.58 0.035 17. BD ( 1) C 5- H 6 26. BD*( 1) C 3- C 4 4.36 1.03 0.060 17. BD ( 1) C 5- H 6 63. RY ( 1) C 4 0.92 1.65 0.035 18. BD ( 1) C 5- H 7 26. BD*( 1) C 3- C 4 0.57 1.03 0.022 18. BD ( 1) C 5- H 7 30. BD*( 1) C 4- H 8 3.90 0.99 0.056 18. BD ( 1) C 5- H 7 64. RY ( 2) C 4 1.71 1.31 0.042 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H7) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.43464 2. CR ( 1) C 2 2.00000 -10.41227 3. CR ( 1) C 3 2.00000 -10.45970 4. CR ( 1) C 4 2.00000 -10.41227 5. CR ( 1) C 5 2.00000 -10.43464 6. BD ( 1) C 1- C 2 1.99113 -0.83129 53(v),26(v),24(g),25(g) 54(v) 7. BD ( 2) C 1- C 2 1.63896 -0.46748 19(v),21(g),60(v),55(v) 45(g) 8. BD ( 1) C 1- H 11 1.98870 -0.69935 24(v),43(v) 9. BD ( 1) C 1- H 12 1.98866 -0.70436 25(v),44(v),24(v) 10. BD ( 1) C 2- C 3 1.98566 -0.81740 63(v),33(v),28(v),22(v) 20(g),26(g),25(g) 11. BD ( 1) C 2- H 10 1.98028 -0.69039 27(v),23(v),33(v),20(g) 54(v) 12. BD ( 1) C 3- C 4 1.98566 -0.81740 43(v),73(v),20(v),31(v) 28(g),24(g),30(g) 13. BD ( 1) C 3- H 9 1.98170 -0.71538 25(v),30(v),43(v),63(v) 14. BD ( 1) C 4- C 5 1.99113 -0.83129 53(v),24(v),26(g),30(g) 54(v) 15. BD ( 2) C 4- C 5 1.63896 -0.46748 19(v),29(g),60(v),55(v) 65(g) 16. BD ( 1) C 4- H 8 1.98028 -0.69039 27(v),32(v),73(v),28(g) 54(v) 17. BD ( 1) C 5- H 6 1.98870 -0.69935 26(v),63(v) 18. BD ( 1) C 5- H 7 1.98866 -0.70436 30(v),64(v),26(v) ------ non-Lewis ---------------------------------- 19. LV ( 1) C 3 0.67516 -0.33072 20. BD*( 1) C 1- C 2 0.00540 0.39829 21. BD*( 2) C 1- C 2 0.02236 -0.17674 22. BD*( 1) C 1- H 11 0.00405 0.29563 23. BD*( 1) C 1- H 12 0.00669 0.27846 24. BD*( 1) C 2- C 3 0.01443 0.32888 25. BD*( 1) C 2- H 10 0.01676 0.28995 26. BD*( 1) C 3- C 4 0.01443 0.32888 27. BD*( 1) C 3- H 9 0.01467 0.25950 28. BD*( 1) C 4- C 5 0.00540 0.39829 29. BD*( 2) C 4- C 5 0.02236 -0.17674 30. BD*( 1) C 4- H 8 0.01676 0.28995 31. BD*( 1) C 5- H 6 0.00405 0.29563 32. BD*( 1) C 5- H 7 0.00669 0.27846 33. RY ( 1) C 1 0.00411 0.89228 34. RY ( 2) C 1 0.00049 0.53422 35. RY ( 3) C 1 0.00015 0.46444 36. RY ( 4) C 1 0.00003 2.00667 37. RY ( 5) C 1 0.00000 1.62791 38. RY ( 6) C 1 0.00000 1.95912 39. RY ( 7) C 1 0.00000 1.51440 40. RY ( 8) C 1 0.00000 1.51256 41. RY ( 9) C 1 0.00000 2.66775 42. RY (10) C 1 0.00000 1.99422 43. RY ( 1) C 2 0.00516 0.94724 44. RY ( 2) C 2 0.00292 0.60797 45. RY ( 3) C 2 0.00051 0.84132 46. RY ( 4) C 2 0.00020 1.85529 47. RY ( 5) C 2 0.00010 2.06957 48. RY ( 6) C 2 0.00002 2.34544 49. RY ( 7) C 2 0.00000 2.50840 50. RY ( 8) C 2 0.00000 1.57202 51. RY ( 9) C 2 0.00000 1.29513 52. RY (10) C 2 0.00000 2.06545 53. RY ( 1) C 3 0.00557 0.95578 54. RY ( 2) C 3 0.00340 0.65713 55. RY ( 3) C 3 0.00090 1.69222 56. RY ( 4) C 3 0.00015 1.75887 57. RY ( 5) C 3 0.00008 1.88998 58. RY ( 6) C 3 0.00003 2.00622 59. RY ( 7) C 3 0.00000 1.53641 60. RY ( 8) C 3 0.00000 0.39455 61. RY ( 9) C 3 0.00000 2.78399 62. RY (10) C 3 0.00000 2.30082 63. RY ( 1) C 4 0.00516 0.94724 64. RY ( 2) C 4 0.00292 0.60797 65. RY ( 3) C 4 0.00051 0.84132 66. RY ( 4) C 4 0.00020 1.85529 67. RY ( 5) C 4 0.00010 2.06957 68. RY ( 6) C 4 0.00002 2.34544 69. RY ( 7) C 4 0.00000 2.50840 70. RY ( 8) C 4 0.00000 1.57202 71. RY ( 9) C 4 0.00000 1.29513 72. RY (10) C 4 0.00000 2.06545 73. RY ( 1) C 5 0.00411 0.89228 74. RY ( 2) C 5 0.00049 0.53422 75. RY ( 3) C 5 0.00015 0.46444 76. RY ( 4) C 5 0.00003 2.00667 77. RY ( 5) C 5 0.00000 1.62791 78. RY ( 6) C 5 0.00000 1.95912 79. RY ( 7) C 5 0.00000 1.51440 80. RY ( 8) C 5 0.00000 1.51256 81. RY ( 9) C 5 0.00000 2.66775 82. RY (10) C 5 0.00000 1.99422 83. RY ( 1) H 6 0.00035 0.42303 84. RY ( 1) H 7 0.00070 0.43801 85. RY ( 1) H 8 0.00077 0.41607 86. RY ( 1) H 9 0.00121 0.41567 87. RY ( 1) H 10 0.00077 0.41607 88. RY ( 1) H 11 0.00035 0.42303 89. RY ( 1) H 12 0.00070 0.43801 ------------------------------- Total Lewis 35.12847 ( 97.5791%) Valence non-Lewis 0.82921 ( 2.3034%) Rydberg non-Lewis 0.04232 ( 0.1176%) ------------------------------- Total unit 1 36.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND D 1 2 S 1 11 S 1 12 S 2 3 S 2 10 S 3 4 S 3 9 D 4 5 S 4 8 S 5 6 S 5 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1767600 words of 99963964 available 25 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 25 bonding pattern(s); 3 were retained Delocalization list threshold set to 1.32 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.32 kcal/mol for reference 3 Reference 1: rho*=1.07510, f(w)=0.85538 converged after 18 iterations Reference 2: rho*=0.87153, f(w)=0.96258 converged after 22 iterations Reference 3: rho*=1.07510, f(w)=0.85538 converged after 18 iterations Multi-ref( 3): D(W)=0.04940, F(W)=0.04363 converged after 193 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.37659 1.07510 0.10319 0.85539 0.85593 0.85593 2 0.24681 0.87153 0.09002 0.96258 0.96551 0.96551 3 0.37659 1.07510 0.10319 0.85539 0.85593 0.85593 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 ---- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 0 0 0 0 0 0 1 1 2. C 2 0 1 0 0 0 0 0 0 1 0 0 3. C 0 1 0 1 0 0 0 0 1 0 0 0 4. C 0 0 1 0 2 0 0 1 0 0 0 0 5. C 0 0 0 2 0 1 1 0 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 0 0 7. H 0 0 0 0 1 0 0 0 0 0 0 0 8. H 0 0 0 1 0 0 0 0 0 0 0 0 9. H 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 1 0 0 0 0 0 0 0 0 0 0 11. H 1 0 0 0 0 0 0 0 0 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 39.12 2* 21.67 ( C 1- C 2), C 2- C 3 3* 21.67 C 3- C 4, ( C 4- C 5) 4 (2) 5.84 ( C 1- C 2), C 3- C 4, ( C 4- C 5), C 2 5 (2) 5.84 ( C 1- C 2), C 2- C 3, ( C 4- C 5), C 4 6 0.18 ( C 1- H 11), C 3 7 0.18 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- H 6), C 3 8 0.18 C 1- C 2, ( C 1- H 11), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 3 9 0.18 ( C 5- H 6), C 3 10 0.17 ( C 1- H 12), C 2- C 3, ( C 2- H 10), H 10 11 0.17 ( C 1- C 2), C 2- C 3, C 4- C 5, ( C 4- H 8), ( C 5- H 7), H 8 12 0.17 C 1- C 2, ( C 1- H 12), ( C 2- H 10), C 3- C 4, ( C 4- C 5), H 10 13 0.17 C 3- C 4, ( C 4- H 8), ( C 5- H 7), H 8 14 0.16 ( C 1- C 2), C 3- C 4, ( C 4- C 5), C 5 15 0.16 ( C 1- C 2), ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 3- C 4), C 1 16 0.16 ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5 17 0.16 ( C 1- C 2), C 2- C 3, ( C 4- C 5), C 1 18 0.16 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 2- H 10), ( C 3- H 9), H 9 19 0.16 ( C 1- C 2), C 2- C 3, C 3- C 4, ( C 3- H 9), ( C 4- H 8), H 9 20 0.16 C 2- C 3, ( C 2- H 10), C 3- C 4, ( C 3- H 9), ( C 4- C 5), H 9 21 0.16 C 3- C 4, C 3- C 4, ( C 3- H 9), ( C 4- C 5), ( C 4- H 8), H 9 22 0.16 ( C 1- H 12), C 2- C 3, ( C 2- H 10), H 12 23 0.16 ( C 1- C 2), C 2- C 3, C 4- C 5, ( C 4- H 8), ( C 5- H 7), H 7 24 0.16 C 1- C 2, ( C 1- H 12), ( C 2- H 10), C 3- C 4, ( C 4- C 5), H 12 25 0.16 C 3- C 4, ( C 4- H 8), ( C 5- H 7), H 7 26 0.15 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 2- H 10), ( C 3- H 9), H 10 27 0.15 ( C 1- C 2), C 2- C 3, C 3- C 4, ( C 3- H 9), ( C 4- H 8), H 8 28 0.15 C 2- C 3, ( C 2- H 10), C 3- C 4, ( C 3- H 9), ( C 4- C 5), H 10 29 0.15 C 3- C 4, C 3- C 4, ( C 3- H 9), ( C 4- C 5), ( C 4- H 8), H 8 30 0.14 ( C 1- C 2), ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 3- C 4), C 4 31 0.14 ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 2 32 0.13 C 1- C 2, ( C 1- H 11), ( C 2- C 3), C 3 33 0.13 ( C 3- C 4), C 4- C 5, ( C 5- H 6), C 3 34 0.11 C 1- C 2, ( C 1- H 12), ( C 2- H 10), H 12 35 0.11 C 4- C 5, ( C 4- H 8), ( C 5- H 7), H 7 36 0.11 C 1- C 2, ( C 1- H 12), ( C 2- H 10), H 10 37 0.11 C 4- C 5, ( C 4- H 8), ( C 5- H 7), H 8 38 0.10 C 2- C 3, ( C 2- H 10), ( C 3- H 9), H 9 39 0.10 C 3- C 4, ( C 3- H 9), ( C 4- H 8), H 9 40 0.10 C 2- C 3, ( C 2- H 10), ( C 3- H 9), H 10 41 0.10 C 3- C 4, ( C 3- H 9), ( C 4- H 8), H 8 42-53 0.49 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0041 1.6532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.3973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.2559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.6532 0.0612 1.2984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.3973 --- 1.1342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2559 --- 0.1642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.2984 0.0104 1.2984 0.0000 0.0000 0.0000 0.0000 0.9834 c 0.0000 1.1342 --- 1.1342 0.0000 0.0000 0.0000 0.0000 0.7223 i 0.0000 0.1642 --- 0.1642 0.0000 0.0000 0.0000 0.0000 0.2611 4. C t 0.0000 0.0000 1.2984 0.0612 1.6532 0.0000 0.0000 0.9825 0.0000 c 0.0000 0.0000 1.1342 --- 1.3973 0.0000 0.0000 0.7025 0.0000 i 0.0000 0.0000 0.1642 --- 0.2559 0.0000 0.0000 0.2800 0.0000 5. C t 0.0000 0.0000 0.0000 1.6532 0.0041 0.9944 0.9911 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3973 --- 0.7323 0.7476 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2559 --- 0.2621 0.2435 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9944 0.0007 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7323 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2621 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.9911 0.0000 0.0043 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7476 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2435 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.9825 0.0000 0.0000 0.0000 0.0089 0.0000 c 0.0000 0.0000 0.0000 0.7025 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.2800 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0085 c 0.0000 0.0000 0.7223 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.2611 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 ---- ------ ------ ------ 1. C t 0.0000 0.9944 0.9911 c 0.0000 0.7323 0.7476 i 0.0000 0.2621 0.2435 2. C t 0.9825 0.0000 0.0000 c 0.7025 0.0000 0.0000 i 0.2800 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 6. H 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. H t 0.0089 0.0000 0.0000 c --- 0.0000 0.0000 i --- 0.0000 0.0000 11. H t 0.0000 0.0007 0.0000 c 0.0000 --- 0.0000 i 0.0000 --- 0.0000 12. H t 0.0000 0.0000 0.0043 c 0.0000 0.0000 --- i 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.6387 2.8772 0.7615 2. C 3.9342 3.2341 0.7001 3. C 3.5801 2.9906 0.5895 4. C 3.9342 3.2341 0.7001 5. C 3.6387 2.8772 0.7615 6. H 0.9944 0.7323 0.2621 7. H 0.9911 0.7476 0.2435 8. H 0.9825 0.7025 0.2800 9. H 0.9834 0.7223 0.2611 10. H 0.9825 0.7025 0.2800 11. H 0.9944 0.7323 0.2621 12. H 0.9911 0.7476 0.2435 $NRTSTR STR ! Wgt = 39.12% BOND D 1 2 S 1 11 S 1 12 S 2 3 S 2 10 S 3 4 S 3 9 D 4 5 S 4 8 S 5 6 S 5 7 END END STR ! Wgt = 21.67% BOND S 1 2 S 1 11 S 1 12 D 2 3 S 2 10 S 3 4 S 3 9 D 4 5 S 4 8 S 5 6 S 5 7 END END STR ! Wgt = 21.67% BOND D 1 2 S 1 11 S 1 12 S 2 3 S 2 10 D 3 4 S 3 9 S 4 5 S 4 8 S 5 6 S 5 7 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-13362/286697/Gau-10962.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H7(+1) pentadienyl cation C2v NAtoms= 12 NBasis= 89 NBsUse= 89 ICharg= 1 Multip= 1 NE= 36 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= -194.417372735 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C5H7(1+)\BESSELMAN\01-Sep-2018 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\C5H7(+1) pentadienyl cation C2v\\1,1\C\C,1,1.364892381\C,2,1.4121180 57,1,120.2430923\C,3,1.412118057,2,124.3343061,1,180.,0\C,4,1.36489238 1,3,120.2430923,2,180.,0\H,5,1.08632163,4,121.5160065,3,180.,0\H,5,1.0 88391454,4,121.6187321,3,0.,0\H,4,1.087116753,3,119.3211743,2,0.,0\H,3 ,1.090589,2,117.8328469,1,0.,0\H,2,1.087116753,1,120.4357334,3,180.,0\ H,1,1.08632163,2,121.5160065,3,180.,0\H,1,1.088391454,2,121.6187321,3, 0.,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-194.4173727\RMSD=6.350e- 09\Dipole=0.2376432,0.,-0.1480583\Quadrupole=1.2120888,-8.9768358,7.76 4747,0.,6.6725207,0.\PG=C02V [C2(C1H1),SGV(C4H6)]\\@ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 0 minutes 4.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Sep 1 07:15:42 2018.