Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/114317/Gau-25636.inp" -scrdir="/scratch/webmo-13362/114317/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25637. 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 26-Apr-2017 ****************************************** ------------------------------------------------------------------ #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; --------------------------- C5H12 gauche 2-methylbutane --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 3 B7 2 A6 1 D5 0 H 8 B8 3 A7 2 D6 0 H 8 B9 3 A8 2 D7 0 H 8 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.53449 B2 1.54579 B3 1.53647 B4 1.09661 B5 1.09701 B6 1.09677 B7 1.53647 B8 1.09661 B9 1.09677 B10 1.09701 B11 1.10062 B12 1.09926 B13 1.09926 B14 1.09613 B15 1.09596 B16 1.09596 A1 116.13492 A2 112.52547 A3 110.92282 A4 111.37084 A5 111.64163 A6 112.52547 A7 110.92282 A8 111.64163 A9 111.37084 A10 106.026 A11 108.7836 A12 108.7836 A13 110.46636 A14 111.92036 A15 111.92036 D1 -63.20829 D2 -173.62153 D3 -53.66486 D4 66.79492 D5 63.20829 D6 173.62153 D7 -66.79492 D8 53.66486 D9 180. D10 122.50725 D11 -122.50725 D12 180. D13 -60.49173 D14 60.49173 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 1.534488 3 6 0 1.387750 0.000000 2.215389 4 6 0 2.197972 -1.266896 1.900345 5 1 0 3.126472 -1.292980 2.483242 6 1 0 1.629277 -2.174449 2.137761 7 1 0 2.477137 -1.315439 0.840812 8 6 0 2.197972 1.266896 1.900345 9 1 0 3.126472 1.292980 2.483242 10 1 0 2.477137 1.315439 0.840812 11 1 0 1.629277 2.174449 2.137761 12 1 0 1.194568 0.000000 3.298926 13 1 0 -0.559285 0.877657 1.888443 14 1 0 -0.559285 -0.877657 1.888443 15 1 0 -1.026938 0.000000 -0.383269 16 1 0 0.500788 0.884841 -0.409141 17 1 0 0.500788 -0.884841 -0.409141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534488 0.000000 3 C 2.614153 1.545793 0.000000 4 C 3.169767 2.563193 1.536469 0.000000 5 H 4.196798 3.513795 2.183277 1.096613 0.000000 6 H 3.457281 2.783291 2.189199 1.097011 1.771422 7 H 2.928063 2.889252 2.192397 1.096768 1.766272 8 C 3.169767 2.563193 1.536469 2.533792 2.784752 9 H 4.196798 3.513795 2.183277 2.784752 2.585960 10 H 2.928063 2.889252 2.192397 2.805173 3.150089 11 H 3.457281 2.783291 2.189199 3.496089 3.792626 12 H 3.508548 2.130783 1.100623 2.137258 2.463613 13 H 2.156223 1.099257 2.160583 3.493096 4.318594 14 H 2.156223 1.099257 2.160583 2.784622 3.756472 15 H 1.096128 2.175407 3.547356 4.149695 5.209558 16 H 1.095960 2.193496 2.908230 3.583872 4.472472 17 H 1.095960 2.193496 2.908230 2.891389 3.927681 6 7 8 9 10 6 H 0.000000 7 H 1.771677 0.000000 8 C 3.496089 2.805173 0.000000 9 H 3.792626 3.150089 1.096613 0.000000 10 H 3.818411 2.630878 1.096768 1.766272 0.000000 11 H 4.348898 3.818411 1.097011 1.771422 1.771677 12 H 2.503099 3.068825 2.137258 2.463613 3.068825 13 H 3.763950 3.889353 2.784622 3.756472 3.241766 14 H 2.556098 3.241766 3.493096 4.318594 3.889353 15 H 4.259025 3.937930 4.149695 5.209558 3.937930 16 H 4.137566 3.210852 2.891389 3.927681 2.377763 17 H 3.069737 2.377763 3.583872 4.472472 3.210852 11 12 13 14 15 11 H 0.000000 12 H 2.503099 0.000000 13 H 2.556098 2.415729 0.000000 14 H 3.763950 2.415729 1.755314 0.000000 15 H 4.259025 4.300424 2.479850 2.479850 0.000000 16 H 3.069737 3.874795 2.530356 3.083674 1.765661 17 H 4.137566 3.874795 3.083674 2.530356 1.765661 16 17 16 H 0.000000 17 H 1.769682 0.000000 Stoichiometry C5H12 Framework group CS[SG(C3H2),X(C2H10)] Deg. of freedom 25 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 0.352070 -1.853535 0.000000 2 6 0 -0.808718 -0.849929 0.000000 3 6 0 -0.416162 0.645188 0.000000 4 6 0 0.352070 1.052045 1.266896 5 1 0 0.518398 2.135657 1.292980 6 1 0 -0.199472 0.777124 2.174449 7 1 0 1.336154 0.570254 1.315439 8 6 0 0.352070 1.052045 -1.266896 9 1 0 0.518398 2.135657 -1.292980 10 1 0 1.336154 0.570254 -1.315439 11 1 0 -0.199472 0.777124 -2.174449 12 1 0 -1.362168 1.207722 0.000000 13 1 0 -1.442264 -1.041511 -0.877657 14 1 0 -1.442264 -1.041511 0.877657 15 1 0 -0.029651 -2.881049 0.000000 16 1 0 0.989103 -1.742298 -0.884841 17 1 0 0.989103 -1.742298 0.884841 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0162913 3.6810839 2.9839124 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 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 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 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 62 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.1553742789 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 99 RedAO= T EigKep= 5.32D-03 NBF= 62 37 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 62 37 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") (A') (A') Virtual (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=18475037. 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) = -197.769666191 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18300 -10.17487 -10.16906 -10.16792 -10.16791 Alpha occ. eigenvalues -- -0.80088 -0.72375 -0.67612 -0.62754 -0.53830 Alpha occ. eigenvalues -- -0.46089 -0.44386 -0.42667 -0.39339 -0.38084 Alpha occ. eigenvalues -- -0.37037 -0.36800 -0.34201 -0.31515 -0.31058 Alpha occ. eigenvalues -- -0.30856 Alpha virt. eigenvalues -- 0.08119 0.12315 0.13209 0.15257 0.15431 Alpha virt. eigenvalues -- 0.15868 0.16890 0.18918 0.19120 0.19384 Alpha virt. eigenvalues -- 0.21056 0.22767 0.23412 0.23910 0.27514 Alpha virt. eigenvalues -- 0.28239 0.49979 0.51397 0.51791 0.53652 Alpha virt. eigenvalues -- 0.53874 0.60027 0.63107 0.63305 0.68432 Alpha virt. eigenvalues -- 0.72565 0.73077 0.76200 0.77314 0.84426 Alpha virt. eigenvalues -- 0.87245 0.87994 0.89213 0.89422 0.90436 Alpha virt. eigenvalues -- 0.92218 0.93976 0.94902 0.97525 0.98943 Alpha virt. eigenvalues -- 0.99938 1.00359 1.02249 1.02369 1.26477 Alpha virt. eigenvalues -- 1.42214 1.43512 1.44050 1.61258 1.67681 Alpha virt. eigenvalues -- 1.67840 1.70060 1.77511 1.78335 1.90158 Alpha virt. eigenvalues -- 1.95492 1.99961 2.02342 2.06876 2.09639 Alpha virt. eigenvalues -- 2.11157 2.13481 2.25556 2.26069 2.30806 Alpha virt. eigenvalues -- 2.33044 2.34764 2.42255 2.50188 2.54273 Alpha virt. eigenvalues -- 2.65886 2.70769 2.72827 4.11891 4.25006 Alpha virt. eigenvalues -- 4.29186 4.43419 4.57571 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18300 -10.17487 -10.16906 -10.16792 -10.16791 1 1 C 1S -0.00028 0.01775 0.99277 0.00000 0.00134 2 2S -0.00029 0.00057 0.04993 0.00000 0.00011 3 2PX -0.00001 0.00009 0.00003 0.00000 0.00003 4 2PY -0.00020 -0.00002 0.00000 0.00000 -0.00010 5 2PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 6 3S 0.00099 0.00496 -0.01714 0.00000 -0.00058 7 3PX 0.00030 -0.00164 0.00057 0.00000 0.00016 8 3PY 0.00067 0.00161 -0.00063 0.00000 -0.00016 9 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000 10 4XX -0.00010 -0.00052 -0.00915 0.00000 -0.00002 11 4YY -0.00008 -0.00038 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0.00000 0.00000 21 3S 0.00000 0.28907 0.00000 -0.64060 0.10251 22 3PX 0.00000 0.72371 0.00000 -0.34425 -0.37710 23 3PY 0.00000 0.00016 0.00000 0.00733 0.26677 24 3PZ 0.59524 0.00000 0.95357 0.00000 0.00000 25 4XX 0.00000 0.42341 0.00000 -0.02813 -0.30923 26 4YY 0.00000 0.14216 0.00000 -0.10080 0.44467 27 4ZZ 0.00000 -0.53652 0.00000 0.13656 -0.12920 28 4XY 0.00000 -0.29013 0.00000 -0.13888 -0.05699 29 4XZ -0.02305 0.00000 -0.11371 0.00000 0.00000 30 4YZ -0.17530 0.00000 -0.41959 0.00000 0.00000 31 3 C 1S 0.00000 -0.00397 0.00000 0.00803 -0.00204 32 2S 0.00000 0.19929 0.00000 -0.45177 -0.27849 33 2PX 0.00000 0.08464 0.00000 -0.26247 0.00415 34 2PY 0.00000 0.10203 0.00000 0.02528 0.12011 35 2PZ -0.27140 0.00000 0.16762 0.00000 0.00000 36 3S 0.00000 -0.40022 0.00000 0.47056 0.64985 37 3PX 0.00000 -0.28646 0.00000 1.52899 1.06728 38 3PY 0.00000 -0.16564 0.00000 -1.18587 0.07607 39 3PZ -0.07924 0.00000 -0.16844 0.00000 0.00000 40 4XX 0.00000 0.05507 0.00000 -0.01694 0.00765 41 4YY 0.00000 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0.06906 -0.04662 0.11000 62 2S -0.02590 -0.06178 0.01782 -0.11795 0.05456 63 6 H 1S 0.09875 0.00886 -0.03311 -0.00025 -0.25885 64 2S -0.09334 0.02555 0.00794 -0.05817 -0.00725 65 7 H 1S 0.15056 -0.02462 -0.14461 0.24987 0.13786 66 2S 0.02520 0.07280 -0.02864 0.24225 0.06123 67 8 C 1S -0.01750 -0.00094 -0.00343 0.01190 0.00625 68 2S 0.23082 0.09997 -0.10937 -0.12076 0.05027 69 2PX -0.07442 -0.02192 0.03542 0.06413 -0.01447 70 2PY -0.03847 -0.03356 0.03136 0.03502 -0.01425 71 2PZ 0.12045 0.05111 -0.02925 -0.09890 -0.07227 72 3S -0.19347 0.03811 0.10710 -0.35695 -0.59159 73 3PX 0.22817 0.01819 -0.21007 -0.53271 -0.21877 74 3PY 0.01691 0.18508 0.07525 0.52744 -0.00526 75 3PZ -0.19362 0.04216 0.07887 -0.11741 -0.42111 76 4XX -0.08231 0.03900 -0.00542 -0.05492 0.27940 77 4YY 0.17681 0.07337 -0.00511 -0.06841 -0.18344 78 4ZZ -0.10716 -0.09794 -0.01464 0.13423 -0.09649 79 4XY -0.27831 -0.00159 0.21299 0.20386 0.39172 80 4XZ 0.29179 0.04048 -0.30277 -0.40058 0.21717 81 4YZ 0.11250 0.09858 0.19595 0.44522 0.05185 82 9 H 1S -0.08259 -0.07548 -0.06906 -0.04662 0.11000 83 2S 0.02590 -0.06178 -0.01782 -0.11795 0.05456 84 10 H 1S -0.15056 -0.02462 0.14461 0.24987 0.13786 85 2S -0.02520 0.07280 0.02864 0.24225 0.06123 86 11 H 1S -0.09875 0.00886 0.03311 -0.00025 -0.25885 87 2S 0.09334 0.02555 -0.00794 -0.05817 -0.00725 88 12 H 1S 0.00000 -0.09767 0.00000 0.54645 0.32747 89 2S 0.00000 0.08794 0.00000 0.56399 0.16369 90 13 H 1S 0.18067 0.25740 0.31573 -0.03170 0.12092 91 2S 0.15683 0.01592 0.21898 0.02469 -0.12927 92 14 H 1S -0.18067 0.25740 -0.31573 -0.03170 0.12092 93 2S -0.15683 0.01592 -0.21898 0.02469 -0.12927 94 15 H 1S 0.00000 0.04541 0.00000 -0.05414 0.12108 95 2S 0.00000 -0.05130 0.00000 -0.15400 0.02830 96 16 H 1S -0.07977 0.24503 -0.20667 0.09834 -0.05764 97 2S -0.14902 0.02772 -0.15780 0.17655 -0.00955 98 17 H 1S 0.07977 0.24503 0.20667 0.09834 -0.05764 99 2S 0.14902 0.02772 0.15780 0.17655 -0.00955 81 82 83 84 85 V V V V V Eigenvalues -- 2.09639 2.11157 2.13481 2.25556 2.26069 1 1 C 1S 0.00000 0.00109 0.00141 0.00000 0.00595 2 2S 0.00000 0.05647 0.06025 0.00000 0.17082 3 2PX 0.00000 0.04959 -0.03444 0.00000 -0.00545 4 2PY 0.00000 0.06942 -0.00954 0.00000 0.06332 5 2PZ -0.07218 0.00000 0.00000 -0.01439 0.00000 6 3S 0.00000 0.02751 -0.13354 0.00000 -0.38655 7 3PX 0.00000 0.07867 0.14472 0.00000 0.03756 8 3PY 0.00000 0.47034 -0.05076 0.00000 -0.22669 9 3PZ -0.39356 0.00000 0.00000 -0.06906 0.00000 10 4XX 0.00000 -0.20657 0.03334 0.00000 0.17042 11 4YY 0.00000 -0.16394 -0.02316 0.00000 -0.20110 12 4ZZ 0.00000 0.33353 -0.00671 0.00000 0.00110 13 4XY 0.00000 -0.49843 0.18653 0.00000 -0.07831 14 4XZ -0.42501 0.00000 0.00000 -0.05057 0.00000 15 4YZ -0.32258 0.00000 0.00000 -0.12916 0.00000 16 2 C 1S 0.00000 0.03288 -0.01257 0.00000 -0.00226 17 2S 0.00000 0.02293 0.18590 0.00000 -0.31364 18 2PX 0.00000 -0.07802 0.02766 0.00000 -0.04654 19 2PY 0.00000 -0.00044 0.03903 0.00000 0.01011 20 2PZ -0.08595 0.00000 0.00000 -0.05402 0.00000 21 3S 0.00000 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4ZZ 0.00000 0.02937 -0.31905 0.00000 0.00565 43 4XY 0.00000 -0.20986 -0.25797 0.00000 -0.04279 44 4XZ 0.15290 0.00000 0.00000 0.00176 0.00000 45 4YZ -0.43595 0.00000 0.00000 0.02011 0.00000 46 4 C 1S 0.00636 0.00215 0.00419 -0.00490 -0.00102 47 2S 0.05413 0.00584 0.15891 0.08803 0.04963 48 2PX -0.03017 0.04090 -0.05102 0.06213 0.02323 49 2PY 0.06692 0.00920 0.00459 0.00537 -0.08643 50 2PZ 0.00676 -0.01699 0.01883 -0.03641 0.00124 51 3S -0.38912 -0.11646 -0.55577 -0.24746 -0.10149 52 3PX 0.11639 0.18593 0.07330 0.37467 0.00571 53 3PY 0.31433 0.27654 0.05536 0.11801 -0.30526 54 3PZ 0.12204 0.02294 0.41219 -0.25774 0.03332 55 4XX -0.31113 0.08968 0.14358 0.18310 0.49376 56 4YY 0.34393 0.20210 0.04130 0.26512 -0.67252 57 4ZZ -0.01217 -0.26513 -0.17650 -0.51068 0.15445 58 4XY 0.06708 -0.25546 0.14461 -0.35212 -0.33794 59 4XZ 0.00278 0.11295 -0.30985 0.40117 0.02148 60 4YZ -0.28759 -0.17440 -0.37837 0.19914 -0.08300 61 5 H 1S -0.29733 -0.13174 -0.02259 -0.16037 0.51697 62 2S 0.01970 -0.03986 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0.00031 -0.03832 0.10338 84 10 H 1S 0.16398 -0.21264 -0.13343 -0.21713 0.28176 85 2S -0.05011 0.11515 0.03360 0.08925 -0.08894 86 11 H 1S 0.24338 0.03176 -0.01848 0.34547 -0.02305 87 2S -0.03980 -0.05492 -0.05454 -0.10623 0.01204 88 12 H 1S 0.00000 0.31465 0.00000 -0.05775 0.00000 89 2S 0.00000 0.13015 0.00000 0.20714 0.00000 90 13 H 1S -0.57204 -0.08390 -0.19305 0.05469 0.26646 91 2S -0.02401 -0.07429 0.09023 0.02891 -0.02568 92 14 H 1S 0.57204 -0.08390 0.19305 0.05469 -0.26646 93 2S 0.02401 -0.07429 -0.09023 0.02891 0.02568 94 15 H 1S 0.00000 -0.66211 0.00000 -0.03684 0.00000 95 2S 0.00000 -0.00746 0.00000 0.00509 0.00000 96 16 H 1S -0.15533 0.35282 0.54891 -0.02807 0.10825 97 2S 0.19507 -0.08439 -0.17946 0.06026 -0.04641 98 17 H 1S 0.15533 0.35282 -0.54891 -0.02807 -0.10825 99 2S -0.19507 -0.08439 0.17946 0.06026 0.04641 91 92 93 94 95 V V V V V Eigenvalues -- 2.54273 2.65886 2.70769 2.72827 4.11891 1 1 C 1S 0.02811 0.06092 0.00000 -0.02957 -0.24523 2 2S 0.01563 -0.05336 0.00000 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0.07964 44 4XZ 0.00000 0.00000 0.89052 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.57918 0.00000 0.00000 46 4 C 1S 0.03815 0.00551 0.05982 0.02749 -0.18996 47 2S -0.01342 -0.01758 0.01344 0.02590 1.25207 48 2PX 0.10712 0.01184 0.13775 0.05603 -0.00913 49 2PY 0.03621 0.01689 0.07305 0.00887 -0.01705 50 2PZ 0.15612 0.01391 0.20267 0.10968 -0.01938 51 3S -0.87291 0.02311 -1.09892 -0.55432 0.45977 52 3PX 0.19817 -0.01333 0.32686 0.17581 0.03419 53 3PY 0.20864 0.03575 0.17106 0.14489 0.10944 54 3PZ 0.38692 -0.00939 0.61366 0.30008 0.15048 55 4XX 0.10151 -0.10281 0.14547 0.00704 -0.73753 56 4YY 0.24455 -0.12819 0.34756 0.15022 -0.76674 57 4ZZ -0.23688 0.25284 -0.36202 -0.11421 -0.71266 58 4XY -0.17355 -0.07062 -0.08752 -0.10824 0.01170 59 4XZ -0.32708 -0.16503 -0.48394 -0.22766 0.04905 60 4YZ -0.11515 -0.16091 -0.22565 -0.17933 0.01611 61 5 H 1S -0.06167 0.07064 -0.06577 -0.04651 0.07378 62 2S 0.01898 -0.04069 0.03789 -0.07851 -0.20225 63 6 H 1S 0.00804 -0.15097 -0.05683 -0.01350 0.07490 64 2S 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2S -0.00046 -0.00215 0.12299 0.18106 90 13 H 1S 0.00000 0.00039 -0.00001 -0.00061 0.21554 91 2S 0.00036 0.00394 -0.00067 -0.00255 0.11737 92 14 H 1S 0.00000 0.00000 -0.00001 -0.00061 -0.00048 93 2S 0.00001 -0.00003 -0.00067 -0.00255 -0.00751 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 95 2S 0.00000 -0.00003 0.00000 -0.00015 -0.00049 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 97 2S 0.00005 0.00024 0.00000 0.00001 -0.00059 98 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 0.00005 0.00000 0.00001 0.00042 91 92 93 94 95 91 2S 0.16727 92 14 H 1S -0.00751 0.21554 93 2S -0.02203 0.11737 0.16727 94 15 H 1S -0.00053 -0.00001 -0.00053 0.21205 95 2S -0.00221 -0.00049 -0.00221 0.11023 0.14596 96 16 H 1S -0.00055 0.00000 0.00037 -0.00043 -0.00646 97 2S -0.00301 0.00042 0.00447 -0.00650 -0.01822 98 17 H 1S 0.00037 -0.00001 -0.00055 -0.00043 -0.00646 99 2S 0.00447 -0.00059 -0.00301 -0.00650 -0.01822 96 97 98 99 96 16 H 1S 0.21217 97 2S 0.10873 0.14476 98 17 H 1S -0.00044 -0.00670 0.21217 99 2S -0.00670 -0.01905 0.10873 0.14476 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.67582 3 2PX 0.70319 4 2PY 0.70422 5 2PZ 0.71418 6 3S 0.63633 7 3PX 0.31419 8 3PY 0.32545 9 3PZ 0.35690 10 4XX -0.00234 11 4YY 0.00438 12 4ZZ 0.00483 13 4XY 0.00662 14 4XZ 0.01284 15 4YZ 0.00100 16 2 C 1S 1.99212 17 2S 0.68038 18 2PX 0.69304 19 2PY 0.68641 20 2PZ 0.71519 21 3S 0.59490 22 3PX 0.28805 23 3PY 0.24999 24 3PZ 0.31993 25 4XX -0.00279 26 4YY -0.00279 27 4ZZ 0.00509 28 4XY 0.00860 29 4XZ 0.01330 30 4YZ 0.00399 31 3 C 1S 1.99233 32 2S 0.68189 33 2PX 0.70176 34 2PY 0.69123 35 2PZ 0.68197 36 3S 0.55848 37 3PX 0.25832 38 3PY 0.24691 39 3PZ 0.22381 40 4XX 0.00159 41 4YY -0.00189 42 4ZZ -0.00317 43 4XY 0.01061 44 4XZ 0.00857 45 4YZ 0.00695 46 4 C 1S 1.99190 47 2S 0.67726 48 2PX 0.70810 49 2PY 0.71154 50 2PZ 0.70031 51 3S 0.63689 52 3PX 0.33644 53 3PY 0.34660 54 3PZ 0.30752 55 4XX 0.00323 56 4YY 0.00686 57 4ZZ 0.00116 58 4XY 0.00543 59 4XZ 0.00762 60 4YZ 0.00312 61 5 H 1S 0.52723 62 2S 0.33381 63 6 H 1S 0.52723 64 2S 0.33481 65 7 H 1S 0.52739 66 2S 0.33082 67 8 C 1S 1.99190 68 2S 0.67726 69 2PX 0.70810 70 2PY 0.71154 71 2PZ 0.70031 72 3S 0.63689 73 3PX 0.33644 74 3PY 0.34660 75 3PZ 0.30752 76 4XX 0.00323 77 4YY 0.00686 78 4ZZ 0.00116 79 4XY 0.00543 80 4XZ 0.00762 81 4YZ 0.00312 82 9 H 1S 0.52723 83 2S 0.33381 84 10 H 1S 0.52739 85 2S 0.33082 86 11 H 1S 0.52723 87 2S 0.33481 88 12 H 1S 0.53605 89 2S 0.34413 90 13 H 1S 0.53210 91 2S 0.34118 92 14 H 1S 0.53210 93 2S 0.34118 94 15 H 1S 0.52695 95 2S 0.33149 96 16 H 1S 0.52754 97 2S 0.32749 98 17 H 1S 0.52754 99 2S 0.32749 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.071927 0.374272 -0.043283 -0.006404 0.000085 -0.000375 2 C 0.374272 4.988042 0.391943 -0.049570 0.004970 -0.003522 3 C -0.043283 0.391943 4.829628 0.381977 -0.029315 -0.030629 4 C -0.006404 -0.049570 0.381977 5.107817 0.370642 0.369779 5 H 0.000085 0.004970 -0.029315 0.370642 0.582008 -0.030590 6 H -0.000375 -0.003522 -0.030629 0.369779 -0.030590 0.582553 7 H 0.003002 -0.006450 -0.033080 0.373307 -0.032217 -0.032054 8 C -0.006404 -0.049570 0.381977 -0.055810 -0.003222 0.005262 9 H 0.000085 0.004970 -0.029315 -0.003222 0.003788 -0.000058 10 H 0.003002 -0.006450 -0.033080 -0.005649 -0.000278 -0.000021 11 H -0.000375 -0.003522 -0.030629 0.005262 -0.000058 -0.000185 12 H 0.005461 -0.044110 0.379793 -0.047673 -0.004415 -0.003113 13 H -0.041016 0.371216 -0.035359 0.005754 -0.000175 -0.000021 14 H -0.041016 0.371216 -0.035359 -0.005598 -0.000059 0.004695 15 H 0.373509 -0.027971 0.004381 0.000062 0.000000 -0.000029 16 H 0.378505 -0.035024 -0.005153 -0.000312 -0.000019 0.000055 17 H 0.378505 -0.035024 -0.005153 0.003613 -0.000109 0.000289 7 8 9 10 11 12 1 C 0.003002 -0.006404 0.000085 0.003002 -0.000375 0.005461 2 C -0.006450 -0.049570 0.004970 -0.006450 -0.003522 -0.044110 3 C -0.033080 0.381977 -0.029315 -0.033080 -0.030629 0.379793 4 C 0.373307 -0.055810 -0.003222 -0.005649 0.005262 -0.047673 5 H -0.032217 -0.003222 0.003788 -0.000278 -0.000058 -0.004415 6 H -0.032054 0.005262 -0.000058 -0.000021 -0.000185 -0.003113 7 H 0.579055 -0.005649 -0.000278 0.004864 -0.000021 0.005809 8 C -0.005649 5.107817 0.370642 0.373307 0.369779 -0.047673 9 H -0.000278 0.370642 0.582008 -0.032217 -0.030590 -0.004415 10 H 0.004864 0.373307 -0.032217 0.579055 -0.032054 0.005809 11 H -0.000021 0.369779 -0.030590 -0.032054 0.582553 -0.003113 12 H 0.005809 -0.047673 -0.004415 0.005809 -0.003113 0.645639 13 H -0.000042 -0.005598 -0.000059 -0.000166 0.004695 -0.003844 14 H -0.000166 0.005754 -0.000175 -0.000042 -0.000021 -0.003844 15 H -0.000079 0.000062 0.000000 -0.000079 -0.000029 -0.000150 16 H 0.000152 0.003613 -0.000109 0.002058 0.000289 0.000012 17 H 0.002058 -0.000312 -0.000019 0.000152 0.000055 0.000012 13 14 15 16 17 1 C -0.041016 -0.041016 0.373509 0.378505 0.378505 2 C 0.371216 0.371216 -0.027971 -0.035024 -0.035024 3 C -0.035359 -0.035359 0.004381 -0.005153 -0.005153 4 C 0.005754 -0.005598 0.000062 -0.000312 0.003613 5 H -0.000175 -0.000059 0.000000 -0.000019 -0.000109 6 H -0.000021 0.004695 -0.000029 0.000055 0.000289 7 H -0.000042 -0.000166 -0.000079 0.000152 0.002058 8 C -0.005598 0.005754 0.000062 0.003613 -0.000312 9 H -0.000059 -0.000175 0.000000 -0.000109 -0.000019 10 H -0.000166 -0.000042 -0.000079 0.002058 0.000152 11 H 0.004695 -0.000021 -0.000029 0.000289 0.000055 12 H -0.003844 -0.003844 -0.000150 0.000012 0.000012 13 H 0.617550 -0.037514 -0.003240 -0.004161 0.005259 14 H -0.037514 0.617550 -0.003240 0.005259 -0.004161 15 H -0.003240 -0.003240 0.578477 -0.031616 -0.031616 16 H -0.004161 0.005259 -0.031616 0.574379 -0.032897 17 H 0.005259 -0.004161 -0.031616 -0.032897 0.574379 Mulliken charges: 1 1 C -0.449481 2 C -0.245416 3 C -0.059345 4 C -0.443974 5 H 0.138963 6 H 0.137964 7 H 0.141791 8 C -0.443974 9 H 0.138963 10 H 0.141791 11 H 0.137964 12 H 0.119816 13 H 0.126721 14 H 0.126721 15 H 0.141557 16 H 0.144970 17 H 0.144970 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017984 2 C 0.008025 3 C 0.060472 4 C -0.025257 8 C -0.025257 Electronic spatial extent (au): = 533.8331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0843 Y= 0.0185 Z= 0.0000 Tot= 0.0863 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8350 YY= -34.8706 ZZ= -34.9971 XY= -0.0161 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0659 YY= 0.0303 ZZ= -0.0962 XY= -0.0161 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1724 YYY= 1.4311 ZZZ= 0.0000 XYY= -0.7494 XXY= -0.1439 XXZ= 0.0000 XZZ= -1.1180 YZZ= -1.1520 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.6193 YYYY= -373.1900 ZZZZ= -227.0269 XXXY= -12.4490 XXXZ= 0.0000 YYYX= -7.3514 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -86.9043 XXZZ= -58.3932 YYZZ= -103.5739 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.8286 N-N= 1.931553742789D+02 E-N=-8.424602129874D+02 KE= 1.957112647363D+02 Symmetry A' KE= 1.506567377509D+02 Symmetry A" KE= 4.505452698546D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.182998 15.888579 2 O -10.174869 15.885515 3 O -10.169064 15.882652 4 O -10.167919 15.883169 5 O -10.167910 15.881764 6 O -0.800877 1.304259 7 O -0.723751 1.358688 8 O -0.676122 1.327437 9 O -0.627537 1.298346 10 O -0.538297 1.307085 11 O -0.460885 0.890297 12 O -0.443861 0.913662 13 O -0.426667 0.977433 14 O -0.393387 1.005303 15 O -0.380844 1.044760 16 O -0.370365 1.043125 17 O -0.368001 1.120761 18 O -0.342011 1.118772 19 O -0.315152 1.235795 20 O -0.310579 1.227767 21 O -0.308560 1.260464 22 V 0.081191 0.887277 23 V 0.123149 0.919726 24 V 0.132092 0.907780 25 V 0.152570 0.956738 26 V 0.154311 0.951175 27 V 0.158683 1.015711 28 V 0.168900 0.903588 29 V 0.189180 0.989831 30 V 0.191198 1.269476 31 V 0.193840 1.043248 32 V 0.210562 1.022603 33 V 0.227668 1.447285 34 V 0.234123 1.070068 35 V 0.239096 1.457949 36 V 0.275144 1.352830 37 V 0.282387 1.388274 38 V 0.499790 1.708403 39 V 0.513973 1.755412 40 V 0.517907 1.710823 41 V 0.536515 1.646063 42 V 0.538743 1.643352 43 V 0.600275 1.867972 44 V 0.631070 1.859840 45 V 0.633049 2.804791 46 V 0.684321 2.612618 47 V 0.725655 2.591718 48 V 0.730773 2.359723 49 V 0.761998 2.364410 50 V 0.773143 2.161374 51 V 0.844264 2.242430 52 V 0.872454 2.666613 53 V 0.879940 2.617739 54 V 0.892131 2.552169 55 V 0.894215 2.590400 56 V 0.904359 2.420196 57 V 0.922181 2.585685 58 V 0.939756 2.597479 59 V 0.949020 2.390094 60 V 0.975251 2.665435 61 V 0.989431 2.383053 62 V 0.999375 2.566307 63 V 1.003585 2.254114 64 V 1.022488 2.425888 65 V 1.023691 2.287502 66 V 1.264765 2.292199 67 V 1.422140 2.542770 68 V 1.435119 2.584495 69 V 1.440500 2.458650 70 V 1.612575 2.628552 71 V 1.676813 2.843011 72 V 1.678404 2.734222 73 V 1.700605 2.811505 74 V 1.775106 3.006848 75 V 1.783352 3.135864 76 V 1.901578 3.212896 77 V 1.954917 3.362399 78 V 1.999611 3.214104 79 V 2.023419 3.285355 80 V 2.068758 3.347758 81 V 2.096390 3.371293 82 V 2.111566 3.384324 83 V 2.134814 3.550108 84 V 2.255558 3.609398 85 V 2.260690 3.615165 86 V 2.308062 3.670109 87 V 2.330444 3.713375 88 V 2.347642 3.677387 89 V 2.422550 3.813805 90 V 2.501876 3.836649 91 V 2.542729 4.072555 92 V 2.658862 4.192121 93 V 2.707691 4.301097 94 V 2.728270 4.290999 95 V 4.118912 10.135546 96 V 4.250061 10.272294 97 V 4.291857 10.288510 98 V 4.434189 10.412058 99 V 4.575709 10.460274 Total kinetic energy from orbitals= 1.957112647363D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/114317/Gau-25637.EIn" output file "/scratch/webmo-13362/114317/Gau-25637.EOu" message file "/scratch/webmo-13362/114317/Gau-25637.EMs" fchk file "/scratch/webmo-13362/114317/Gau-25637.EFC" mat. el file "/scratch/webmo-13362/114317/Gau-25637.EUF" Writing Wrt12E file "/scratch/webmo-13362/114317/Gau-25637.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 4950 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C5H12 gauche 2-methylbutane NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.16904 2 C 1 s Val( 2s) 1.10460 -0.17474 3 C 1 s Ryd( 3s) 0.00033 1.27611 4 C 1 s Ryd( 4s) 0.00003 4.24338 5 C 1 px Val( 2p) 1.15456 -0.05454 6 C 1 px Ryd( 3p) 0.00091 0.60361 7 C 1 py Val( 2p) 1.17755 -0.06157 8 C 1 py Ryd( 3p) 0.00186 0.68431 9 C 1 pz Val( 2p) 1.23657 -0.06946 10 C 1 pz Ryd( 3p) 0.00095 0.66238 11 C 1 dxy Ryd( 3d) 0.00079 2.15458 12 C 1 dxz Ryd( 3d) 0.00161 2.19137 13 C 1 dyz Ryd( 3d) 0.00010 1.82118 14 C 1 dx2y2 Ryd( 3d) 0.00077 1.98515 15 C 1 dz2 Ryd( 3d) 0.00093 2.09420 16 C 2 s Cor( 1s) 2.00000 -10.17484 17 C 2 s Val( 2s) 1.03897 -0.15118 18 C 2 s Ryd( 3s) 0.00081 1.42232 19 C 2 s Ryd( 4s) 0.00004 4.31532 20 C 2 px Val( 2p) 1.13223 -0.05297 21 C 2 px Ryd( 3p) 0.00160 0.68210 22 C 2 py Val( 2p) 1.03746 -0.03094 23 C 2 py Ryd( 3p) 0.00114 0.63682 24 C 2 pz Val( 2p) 1.23716 -0.06952 25 C 2 pz Ryd( 3p) 0.00405 0.88059 26 C 2 dxy Ryd( 3d) 0.00072 2.18125 27 C 2 dxz Ryd( 3d) 0.00164 2.18917 28 C 2 dyz Ryd( 3d) 0.00035 1.91936 29 C 2 dx2y2 Ryd( 3d) 0.00064 2.09265 30 C 2 dz2 Ryd( 3d) 0.00079 2.10116 31 C 3 s Cor( 1s) 2.00000 -10.18297 32 C 3 s Val( 2s) 0.98074 -0.13391 33 C 3 s Ryd( 3s) 0.00073 1.52890 34 C 3 s Ryd( 4s) 0.00005 4.38083 35 C 3 px Val( 2p) 1.15282 -0.05478 36 C 3 px Ryd( 3p) 0.00337 0.85246 37 C 3 py Val( 2p) 1.07701 -0.04078 38 C 3 py Ryd( 3p) 0.00166 0.74405 39 C 3 pz Val( 2p) 1.03382 -0.03506 40 C 3 pz Ryd( 3p) 0.00151 0.72535 41 C 3 dxy Ryd( 3d) 0.00108 2.12448 42 C 3 dxz Ryd( 3d) 0.00070 2.20516 43 C 3 dyz Ryd( 3d) 0.00046 2.01239 44 C 3 dx2y2 Ryd( 3d) 0.00072 2.12319 45 C 3 dz2 Ryd( 3d) 0.00097 2.21097 46 C 4 s Cor( 1s) 2.00000 -10.16789 47 C 4 s Val( 2s) 1.10160 -0.17183 48 C 4 s Ryd( 3s) 0.00044 1.35204 49 C 4 s Ryd( 4s) 0.00002 4.18802 50 C 4 px Val( 2p) 1.20086 -0.06338 51 C 4 px Ryd( 3p) 0.00120 0.65353 52 C 4 py Val( 2p) 1.22949 -0.07060 53 C 4 py Ryd( 3p) 0.00200 0.72833 54 C 4 pz Val( 2p) 1.13649 -0.05371 55 C 4 pz Ryd( 3p) 0.00147 0.62992 56 C 4 dxy Ryd( 3d) 0.00074 1.99742 57 C 4 dxz Ryd( 3d) 0.00090 2.13330 58 C 4 dyz Ryd( 3d) 0.00030 1.91259 59 C 4 dx2y2 Ryd( 3d) 0.00117 2.10846 60 C 4 dz2 Ryd( 3d) 0.00113 2.12895 61 H 5 s Val( 1s) 0.76824 0.10702 62 H 5 s Ryd( 2s) 0.00087 0.67366 63 H 6 s Val( 1s) 0.76979 0.10637 64 H 6 s Ryd( 2s) 0.00090 0.67624 65 H 7 s Val( 1s) 0.77530 0.10405 66 H 7 s Ryd( 2s) 0.00102 0.71257 67 C 8 s Cor( 1s) 2.00000 -10.16789 68 C 8 s Val( 2s) 1.10160 -0.17183 69 C 8 s Ryd( 3s) 0.00044 1.35204 70 C 8 s Ryd( 4s) 0.00002 4.18802 71 C 8 px Val( 2p) 1.20086 -0.06338 72 C 8 px Ryd( 3p) 0.00120 0.65353 73 C 8 py Val( 2p) 1.22949 -0.07060 74 C 8 py Ryd( 3p) 0.00200 0.72833 75 C 8 pz Val( 2p) 1.13649 -0.05371 76 C 8 pz Ryd( 3p) 0.00147 0.62992 77 C 8 dxy Ryd( 3d) 0.00074 1.99742 78 C 8 dxz Ryd( 3d) 0.00090 2.13330 79 C 8 dyz Ryd( 3d) 0.00030 1.91259 80 C 8 dx2y2 Ryd( 3d) 0.00117 2.10846 81 C 8 dz2 Ryd( 3d) 0.00113 2.12895 82 H 9 s Val( 1s) 0.76824 0.10702 83 H 9 s Ryd( 2s) 0.00087 0.67366 84 H 10 s Val( 1s) 0.77530 0.10405 85 H 10 s Ryd( 2s) 0.00102 0.71257 86 H 11 s Val( 1s) 0.76979 0.10637 87 H 11 s Ryd( 2s) 0.00090 0.67624 88 H 12 s Val( 1s) 0.75908 0.11545 89 H 12 s Ryd( 2s) 0.00198 0.67871 90 H 13 s Val( 1s) 0.76844 0.10899 91 H 13 s Ryd( 2s) 0.00148 0.68399 92 H 14 s Val( 1s) 0.76844 0.10899 93 H 14 s Ryd( 2s) 0.00148 0.68399 94 H 15 s Val( 1s) 0.76523 0.10852 95 H 15 s Ryd( 2s) 0.00076 0.66492 96 H 16 s Val( 1s) 0.77435 0.10661 97 H 16 s Ryd( 2s) 0.00088 0.70698 98 H 17 s Val( 1s) 0.77435 0.10661 99 H 17 s Ryd( 2s) 0.00088 0.70698 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.68155 2.00000 4.67328 0.00827 6.68155 C 2 -0.45759 2.00000 4.44581 0.01178 6.45759 C 3 -0.25566 2.00000 4.24440 0.01126 6.25566 C 4 -0.67781 2.00000 4.66844 0.00937 6.67781 H 5 0.23089 0.00000 0.76824 0.00087 0.76911 H 6 0.22931 0.00000 0.76979 0.00090 0.77069 H 7 0.22369 0.00000 0.77530 0.00102 0.77631 C 8 -0.67781 2.00000 4.66844 0.00937 6.67781 H 9 0.23089 0.00000 0.76824 0.00087 0.76911 H 10 0.22369 0.00000 0.77530 0.00102 0.77631 H 11 0.22931 0.00000 0.76979 0.00090 0.77069 H 12 0.23894 0.00000 0.75908 0.00198 0.76106 H 13 0.23007 0.00000 0.76844 0.00148 0.76993 H 14 0.23007 0.00000 0.76844 0.00148 0.76993 H 15 0.23400 0.00000 0.76523 0.00076 0.76600 H 16 0.22477 0.00000 0.77435 0.00088 0.77523 H 17 0.22477 0.00000 0.77435 0.00088 0.77523 ==================================================================== * Total * 0.00000 9.99999 31.93689 0.06312 42.00000 Natural Population --------------------------------------------------------- Core 9.99999 ( 99.9999% of 10) Valence 31.93689 ( 99.8028% of 32) Natural Minimal Basis 41.93688 ( 99.8497% of 42) Natural Rydberg Basis 0.06312 ( 0.1503% of 42) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.57) C 2 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 3 [core]2s( 0.98)2p( 3.26)3p( 0.01) C 4 [core]2s( 1.10)2p( 3.57) H 5 1s( 0.77) H 6 1s( 0.77) H 7 1s( 0.78) C 8 [core]2s( 1.10)2p( 3.57) H 9 1s( 0.77) H 10 1s( 0.78) H 11 1s( 0.77) H 12 1s( 0.76) H 13 1s( 0.77) H 14 1s( 0.77) H 15 1s( 0.77) H 16 1s( 0.77) H 17 1s( 0.77) 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 41.79233 0.20767 5 16 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99999 (100.000% of 10) Valence Lewis 31.79234 ( 99.351% of 32) ================== ============================= Total Lewis 41.79233 ( 99.506% of 42) ----------------------------------------------------- Valence non-Lewis 0.16727 ( 0.398% of 42) Rydberg non-Lewis 0.04040 ( 0.096% of 42) ================== ============================= Total non-Lewis 0.20767 ( 0.494% of 42) ------------------------------------------------------- (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 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99202) BD ( 1) C 1- C 2 ( 49.92%) 0.7065* C 1 s( 28.67%)p 2.49( 71.28%)d 0.00( 0.05%) 0.0000 0.5354 -0.0090 -0.0032 -0.6320 -0.0120 0.5596 -0.0050 0.0000 0.0000 -0.0192 0.0000 0.0000 0.0023 -0.0116 ( 50.08%) 0.7077* C 2 s( 27.03%)p 2.70( 72.92%)d 0.00( 0.05%) 0.0000 0.5197 -0.0136 -0.0020 0.6604 0.0007 -0.5410 -0.0224 0.0000 0.0000 -0.0190 0.0000 0.0000 0.0035 -0.0110 7. (1.98950) BD ( 1) C 1- H 15 ( 61.68%) 0.7854* C 1 s( 23.74%)p 3.21( 76.18%)d 0.00( 0.09%) 0.0000 0.4872 0.0011 0.0009 -0.3102 0.0124 -0.8157 0.0012 0.0000 0.0000 0.0173 0.0000 0.0000 -0.0186 -0.0149 ( 38.32%) 0.6190* H 15 s(100.00%) 1.0000 0.0002 8. (1.99121) BD ( 1) C 1- H 16 ( 61.36%) 0.7833* C 1 s( 23.79%)p 3.20( 76.12%)d 0.00( 0.09%) 0.0000 0.4877 0.0032 0.0009 0.5015 0.0066 0.1003 -0.0128 -0.7067 0.0039 0.0031 -0.0240 -0.0049 0.0081 0.0144 ( 38.64%) 0.6216* H 16 s(100.00%) 1.0000 0.0009 9. (1.99121) BD ( 1) C 1- H 17 ( 61.36%) 0.7833* C 1 s( 23.79%)p 3.20( 76.12%)d 0.00( 0.09%) 0.0000 0.4877 0.0032 0.0009 0.5015 0.0066 0.1003 -0.0128 0.7067 -0.0039 0.0031 0.0240 0.0049 0.0081 0.0144 ( 38.64%) 0.6216* H 17 s(100.00%) 1.0000 0.0009 10. (1.98029) BD ( 1) C 2- C 3 ( 49.78%) 0.7055* C 2 s( 28.06%)p 2.56( 71.89%)d 0.00( 0.05%) 0.0000 0.5297 -0.0039 -0.0023 0.2476 -0.0179 0.8107 0.0059 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0160 -0.0111 ( 50.22%) 0.7087* C 3 s( 26.54%)p 2.77( 73.41%)d 0.00( 0.05%) 0.0000 0.5152 -0.0033 -0.0010 -0.1876 -0.0189 -0.8358 0.0039 0.0000 0.0000 0.0082 0.0000 0.0000 -0.0170 -0.0109 11. (1.98170) BD ( 1) C 2- H 13 ( 61.60%) 0.7848* C 2 s( 22.45%)p 3.45( 77.46%)d 0.00( 0.09%) 0.0000 0.4738 0.0070 0.0019 -0.5007 -0.0056 -0.1564 -0.0047 -0.7065 0.0160 0.0050 0.0239 0.0075 0.0075 0.0142 ( 38.40%) 0.6197* H 13 s(100.00%) 1.0000 0.0020 12. (1.98170) BD ( 1) C 2- H 14 ( 61.60%) 0.7848* C 2 s( 22.45%)p 3.45( 77.46%)d 0.00( 0.09%) 0.0000 0.4738 0.0070 0.0019 -0.5007 -0.0056 -0.1564 -0.0047 0.7065 -0.0160 0.0050 -0.0239 -0.0075 0.0075 0.0142 ( 38.40%) 0.6197* H 14 s(100.00%) 1.0000 0.0020 13. (1.98516) BD ( 1) C 3- C 4 ( 50.31%) 0.7093* C 3 s( 25.99%)p 2.85( 73.96%)d 0.00( 0.05%) 0.0000 0.5097 -0.0076 -0.0010 0.4397 -0.0067 0.2155 0.0115 0.7068 0.0095 0.0052 0.0161 0.0080 0.0040 0.0111 ( 49.69%) 0.7049* C 4 s( 29.10%)p 2.43( 70.85%)d 0.00( 0.05%) 0.0000 0.5394 -0.0049 -0.0039 -0.4194 -0.0077 -0.2275 0.0065 -0.6933 0.0002 0.0053 0.0161 0.0087 0.0032 0.0120 14. (1.98516) BD ( 1) C 3- C 8 ( 50.31%) 0.7093* C 3 s( 25.99%)p 2.85( 73.96%)d 0.00( 0.05%) 0.0000 0.5097 -0.0076 -0.0010 0.4397 -0.0067 0.2155 0.0115 -0.7068 -0.0095 0.0052 -0.0161 -0.0080 0.0040 0.0111 ( 49.69%) 0.7049* C 8 s( 29.10%)p 2.43( 70.85%)d 0.00( 0.05%) 0.0000 0.5394 -0.0049 -0.0039 -0.4194 -0.0077 -0.2275 0.0065 0.6933 -0.0002 0.0053 -0.0161 -0.0087 0.0032 0.0120 15. (1.97070) BD ( 1) C 3- H 12 ( 62.03%) 0.7876* C 3 s( 21.50%)p 3.65( 78.40%)d 0.00( 0.09%) 0.0000 0.4634 0.0156 0.0026 -0.7592 0.0155 0.4554 -0.0074 0.0000 0.0000 -0.0233 0.0000 0.0000 0.0125 -0.0152 ( 37.97%) 0.6162* H 12 s(100.00%) 1.0000 0.0031 16. (1.99019) BD ( 1) C 4- H 5 ( 61.57%) 0.7847* C 4 s( 23.65%)p 3.23( 76.27%)d 0.00( 0.09%) 0.0000 0.4863 0.0003 0.0011 0.1290 0.0045 0.8634 -0.0043 0.0165 0.0137 0.0075 0.0003 0.0004 -0.0245 -0.0148 ( 38.43%) 0.6199* H 5 s(100.00%) 1.0000 0.0006 17. (1.99063) BD ( 1) C 4- H 6 ( 61.51%) 0.7843* C 4 s( 23.67%)p 3.22( 76.24%)d 0.00( 0.09%) 0.0000 0.4865 0.0004 0.0011 -0.4432 0.0110 -0.2213 0.0087 0.7189 0.0062 0.0069 -0.0215 -0.0108 0.0051 0.0150 ( 38.49%) 0.6204* H 6 s(100.00%) 1.0000 0.0007 18. (1.99103) BD ( 1) C 4- H 7 ( 61.33%) 0.7831* C 4 s( 23.54%)p 3.24( 76.37%)d 0.00( 0.09%) 0.0000 0.4852 0.0025 0.0013 0.7809 0.0047 -0.3905 0.0078 0.0330 0.0150 -0.0206 0.0015 -0.0005 0.0155 -0.0147 ( 38.67%) 0.6218* H 7 s(100.00%) 1.0000 0.0014 19. (1.99019) BD ( 1) C 8- H 9 ( 61.57%) 0.7847* C 8 s( 23.65%)p 3.23( 76.27%)d 0.00( 0.09%) 0.0000 0.4863 0.0003 0.0011 0.1290 0.0045 0.8634 -0.0043 -0.0165 -0.0137 0.0075 -0.0003 -0.0004 -0.0245 -0.0148 ( 38.43%) 0.6199* H 9 s(100.00%) 1.0000 0.0006 20. (1.99103) BD ( 1) C 8- H 10 ( 61.33%) 0.7831* C 8 s( 23.54%)p 3.24( 76.37%)d 0.00( 0.09%) 0.0000 0.4852 0.0025 0.0013 0.7809 0.0047 -0.3905 0.0078 -0.0330 -0.0150 -0.0206 -0.0015 0.0005 0.0155 -0.0147 ( 38.67%) 0.6218* H 10 s(100.00%) 1.0000 0.0014 21. (1.99063) BD ( 1) C 8- H 11 ( 61.51%) 0.7843* C 8 s( 23.67%)p 3.22( 76.24%)d 0.00( 0.09%) 0.0000 0.4865 0.0004 0.0011 -0.4432 0.0110 -0.2213 0.0087 -0.7189 -0.0062 0.0069 0.0215 0.0108 0.0051 0.0150 ( 38.49%) 0.6204* H 11 s(100.00%) 1.0000 0.0007 ---------------- non-Lewis ---------------------------------------------------- 22. (0.00982) BD*( 1) C 1- C 2 ( 50.08%) 0.7077* C 1 s( 28.67%)p 2.49( 71.28%)d 0.00( 0.05%) 0.0000 0.5354 -0.0090 -0.0032 -0.6320 -0.0120 0.5596 -0.0050 0.0000 0.0000 -0.0192 0.0000 0.0000 0.0023 -0.0116 ( 49.92%) -0.7065* C 2 s( 27.03%)p 2.70( 72.92%)d 0.00( 0.05%) 0.0000 0.5197 -0.0136 -0.0020 0.6604 0.0007 -0.5410 -0.0224 0.0000 0.0000 -0.0190 0.0000 0.0000 0.0035 -0.0110 23. (0.00476) BD*( 1) C 1- H 15 ( 38.32%) 0.6190* C 1 s( 23.74%)p 3.21( 76.18%)d 0.00( 0.09%) 0.0000 -0.4872 -0.0011 -0.0009 0.3102 -0.0124 0.8157 -0.0012 0.0000 0.0000 -0.0173 0.0000 0.0000 0.0186 0.0149 ( 61.68%) -0.7854* H 15 s(100.00%) -1.0000 -0.0002 24. (0.00794) BD*( 1) C 1- H 16 ( 38.64%) 0.6216* C 1 s( 23.79%)p 3.20( 76.12%)d 0.00( 0.09%) 0.0000 -0.4877 -0.0032 -0.0009 -0.5015 -0.0066 -0.1003 0.0128 0.7067 -0.0039 -0.0031 0.0240 0.0049 -0.0081 -0.0144 ( 61.36%) -0.7833* H 16 s(100.00%) -1.0000 -0.0009 25. (0.00794) BD*( 1) C 1- H 17 ( 38.64%) 0.6216* C 1 s( 23.79%)p 3.20( 76.12%)d 0.00( 0.09%) 0.0000 -0.4877 -0.0032 -0.0009 -0.5015 -0.0066 -0.1003 0.0128 -0.7067 0.0039 -0.0031 -0.0240 -0.0049 -0.0081 -0.0144 ( 61.36%) -0.7833* H 17 s(100.00%) -1.0000 -0.0009 26. (0.02331) BD*( 1) C 2- C 3 ( 50.22%) 0.7087* C 2 s( 28.06%)p 2.56( 71.89%)d 0.00( 0.05%) 0.0000 0.5297 -0.0039 -0.0023 0.2476 -0.0179 0.8107 0.0059 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0160 -0.0111 ( 49.78%) -0.7055* C 3 s( 26.54%)p 2.77( 73.41%)d 0.00( 0.05%) 0.0000 0.5152 -0.0033 -0.0010 -0.1876 -0.0189 -0.8358 0.0039 0.0000 0.0000 0.0082 0.0000 0.0000 -0.0170 -0.0109 27. (0.01206) BD*( 1) C 2- H 13 ( 38.40%) 0.6197* C 2 s( 22.45%)p 3.45( 77.46%)d 0.00( 0.09%) 0.0000 -0.4738 -0.0070 -0.0019 0.5007 0.0056 0.1564 0.0047 0.7065 -0.0160 -0.0050 -0.0239 -0.0075 -0.0075 -0.0142 ( 61.60%) -0.7848* H 13 s(100.00%) -1.0000 -0.0020 28. (0.01206) BD*( 1) C 2- H 14 ( 38.40%) 0.6197* C 2 s( 22.45%)p 3.45( 77.46%)d 0.00( 0.09%) 0.0000 -0.4738 -0.0070 -0.0019 0.5007 0.0056 0.1564 0.0047 -0.7065 0.0160 -0.0050 0.0239 0.0075 -0.0075 -0.0142 ( 61.60%) -0.7848* H 14 s(100.00%) -1.0000 -0.0020 29. (0.01570) BD*( 1) C 3- C 4 ( 49.69%) 0.7049* C 3 s( 25.99%)p 2.85( 73.96%)d 0.00( 0.05%) 0.0000 -0.5097 0.0076 0.0010 -0.4397 0.0067 -0.2155 -0.0115 -0.7068 -0.0095 -0.0052 -0.0161 -0.0080 -0.0040 -0.0111 ( 50.31%) -0.7093* C 4 s( 29.10%)p 2.43( 70.85%)d 0.00( 0.05%) 0.0000 -0.5394 0.0049 0.0039 0.4194 0.0077 0.2275 -0.0065 0.6933 -0.0002 -0.0053 -0.0161 -0.0087 -0.0032 -0.0120 30. (0.01570) BD*( 1) C 3- C 8 ( 49.69%) 0.7049* C 3 s( 25.99%)p 2.85( 73.96%)d 0.00( 0.05%) 0.0000 -0.5097 0.0076 0.0010 -0.4397 0.0067 -0.2155 -0.0115 0.7068 0.0095 -0.0052 0.0161 0.0080 -0.0040 -0.0111 ( 50.31%) -0.7093* C 8 s( 29.10%)p 2.43( 70.85%)d 0.00( 0.05%) 0.0000 -0.5394 0.0049 0.0039 0.4194 0.0077 0.2275 -0.0065 -0.6933 0.0002 -0.0053 0.0161 0.0087 -0.0032 -0.0120 31. (0.01753) BD*( 1) C 3- H 12 ( 37.97%) 0.6162* C 3 s( 21.50%)p 3.65( 78.40%)d 0.00( 0.09%) 0.0000 -0.4634 -0.0156 -0.0026 0.7592 -0.0155 -0.4554 0.0074 0.0000 0.0000 0.0233 0.0000 0.0000 -0.0125 0.0152 ( 62.03%) -0.7876* H 12 s(100.00%) -1.0000 -0.0031 32. (0.00551) BD*( 1) C 4- H 5 ( 38.43%) 0.6199* C 4 s( 23.65%)p 3.23( 76.27%)d 0.00( 0.09%) 0.0000 -0.4863 -0.0003 -0.0011 -0.1290 -0.0045 -0.8634 0.0043 -0.0165 -0.0137 -0.0075 -0.0003 -0.0004 0.0245 0.0148 ( 61.57%) -0.7847* H 5 s(100.00%) -1.0000 -0.0006 33. (0.00596) BD*( 1) C 4- H 6 ( 38.49%) 0.6204* C 4 s( 23.67%)p 3.22( 76.24%)d 0.00( 0.09%) 0.0000 -0.4865 -0.0004 -0.0011 0.4432 -0.0110 0.2213 -0.0087 -0.7189 -0.0062 -0.0069 0.0215 0.0108 -0.0051 -0.0150 ( 61.51%) -0.7843* H 6 s(100.00%) -1.0000 -0.0007 34. (0.00875) BD*( 1) C 4- H 7 ( 38.67%) 0.6218* C 4 s( 23.54%)p 3.24( 76.37%)d 0.00( 0.09%) 0.0000 -0.4852 -0.0025 -0.0013 -0.7809 -0.0047 0.3905 -0.0078 -0.0330 -0.0150 0.0206 -0.0015 0.0005 -0.0155 0.0147 ( 61.33%) -0.7831* H 7 s(100.00%) -1.0000 -0.0014 35. (0.00551) BD*( 1) C 8- H 9 ( 38.43%) 0.6199* C 8 s( 23.65%)p 3.23( 76.27%)d 0.00( 0.09%) 0.0000 -0.4863 -0.0003 -0.0011 -0.1290 -0.0045 -0.8634 0.0043 0.0165 0.0137 -0.0075 0.0003 0.0004 0.0245 0.0148 ( 61.57%) -0.7847* H 9 s(100.00%) -1.0000 -0.0006 36. (0.00875) BD*( 1) C 8- H 10 ( 38.67%) 0.6218* C 8 s( 23.54%)p 3.24( 76.37%)d 0.00( 0.09%) 0.0000 -0.4852 -0.0025 -0.0013 -0.7809 -0.0047 0.3905 -0.0078 0.0330 0.0150 0.0206 0.0015 -0.0005 -0.0155 0.0147 ( 61.33%) -0.7831* H 10 s(100.00%) -1.0000 -0.0014 37. (0.00596) BD*( 1) C 8- H 11 ( 38.49%) 0.6204* C 8 s( 23.67%)p 3.22( 76.24%)d 0.00( 0.09%) 0.0000 -0.4865 -0.0004 -0.0011 0.4432 -0.0110 0.2213 -0.0087 0.7189 0.0062 -0.0069 -0.0215 -0.0108 -0.0051 -0.0150 ( 61.51%) -0.7843* H 11 s(100.00%) -1.0000 -0.0007 38. (0.00205) RY ( 1) C 1 s( 4.83%)p18.09( 87.43%)d 1.60( 7.74%) 0.0000 -0.0094 0.2194 -0.0092 -0.0108 -0.4240 -0.0164 -0.8332 0.0000 0.0000 -0.0071 0.0000 0.0000 0.2708 0.0632 39. (0.00121) RY ( 2) C 1 s( 0.00%)p 1.00( 77.10%)d 0.30( 22.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.8778 0.0000 -0.4493 0.1649 0.0000 0.0000 40. (0.00020) RY ( 3) C 1 s( 46.13%)p 0.42( 19.40%)d 0.75( 34.47%) 0.0000 -0.0044 0.6667 -0.1297 0.0019 0.3876 0.0162 -0.2085 0.0000 0.0000 -0.1286 0.0000 0.0000 -0.5329 -0.2101 41. (0.00014) RY ( 4) C 1 s( 26.66%)p 2.72( 72.49%)d 0.03( 0.85%) 0.0000 0.0117 0.4531 -0.2474 0.0114 -0.7109 -0.0067 0.4683 0.0000 0.0000 -0.0666 0.0000 0.0000 -0.0369 -0.0521 42. (0.00001) RY ( 5) C 1 s( 17.22%)p 0.94( 16.17%)d 3.87( 66.61%) 43. (0.00001) RY ( 6) C 1 s( 26.30%)p 0.06( 1.66%)d 2.74( 72.04%) 44. (0.00001) RY ( 7) C 1 s( 0.00%)p 1.00( 1.67%)d58.98( 98.33%) 45. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 21.36%)d 3.68( 78.64%) 46. (0.00000) RY ( 9) C 1 s( 34.94%)p 0.02( 0.65%)d 1.84( 64.41%) 47. (0.00000) RY (10) C 1 s( 43.94%)p 0.05( 2.38%)d 1.22( 53.69%) 48. (0.00392) RY ( 1) C 2 s( 0.00%)p 1.00( 92.21%)d 0.08( 7.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0315 0.9597 0.0000 0.2512 0.1217 0.0000 0.0000 49. (0.00147) RY ( 2) C 2 s( 0.03%)p99.99( 79.78%)d99.99( 20.19%) 0.0000 0.0138 0.0026 0.0102 0.0109 0.8843 0.0111 0.1252 0.0000 0.0000 0.2778 0.0000 0.0000 0.3077 0.1733 50. (0.00067) RY ( 3) C 2 s( 12.01%)p 6.05( 72.63%)d 1.28( 15.36%) 0.0000 0.0078 0.3465 0.0071 0.0177 -0.2372 -0.0103 0.8183 0.0000 0.0000 -0.0860 0.0000 0.0000 0.3713 0.0913 51. (0.00052) RY ( 4) C 2 s( 81.89%)p 0.17( 14.18%)d 0.05( 3.94%) 0.0000 -0.0030 0.8950 -0.1335 0.0138 -0.0147 0.0019 -0.3760 0.0000 0.0000 0.1912 0.0000 0.0000 0.0392 -0.0358 52. (0.00021) RY ( 5) C 2 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0079 0.0274 0.0000 -0.5177 0.8551 0.0000 0.0000 53. (0.00012) RY ( 6) C 2 s( 1.42%)p 6.10( 8.69%)d63.09( 89.89%) 0.0000 0.0003 -0.0442 0.1109 0.0129 -0.1695 -0.0276 0.2392 0.0000 0.0000 0.8440 0.0000 0.0000 -0.4233 0.0855 54. (0.00003) RY ( 7) C 2 s( 35.04%)p 0.52( 18.07%)d 1.34( 46.89%) 55. (0.00001) RY ( 8) C 2 s( 5.71%)p 0.03( 0.16%)d16.49( 94.13%) 56. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 7.84%)d11.76( 92.16%) 57. (0.00000) RY (10) C 2 s( 63.90%)p 0.10( 6.64%)d 0.46( 29.46%) 58. (0.00357) RY ( 1) C 3 s( 1.55%)p56.84( 88.28%)d 6.55( 10.17%) 0.0000 0.0118 0.1241 0.0012 0.0297 0.8430 -0.0235 -0.4131 0.0000 0.0000 -0.2588 0.0000 0.0000 0.1027 -0.1554 59. (0.00141) RY ( 2) C 3 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0054 0.9541 0.0000 -0.2423 -0.1760 0.0000 0.0000 60. (0.00116) RY ( 3) C 3 s( 1.36%)p62.69( 85.16%)d 9.92( 13.48%) 0.0000 0.0042 0.1158 0.0124 0.0068 -0.4517 -0.0020 -0.8047 0.0000 0.0000 -0.1951 0.0000 0.0000 0.1986 0.2393 61. (0.00039) RY ( 4) C 3 s( 42.50%)p 0.06( 2.44%)d 1.30( 55.06%) 0.0000 -0.0005 0.6449 -0.0957 0.0181 -0.1538 0.0026 -0.0204 0.0000 0.0000 0.3161 0.0000 0.0000 0.2555 -0.6208 62. (0.00033) RY ( 5) C 3 s( 0.00%)p 1.00( 4.88%)d19.48( 95.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0178 0.2202 0.0000 0.1700 0.9604 0.0000 0.0000 63. (0.00022) RY ( 6) C 3 s( 49.35%)p 0.18( 8.78%)d 0.85( 41.87%) 0.0000 -0.0002 0.6441 -0.2804 -0.0026 0.0930 -0.0138 0.2809 0.0000 0.0000 -0.1796 0.0000 0.0000 0.0709 0.6176 64. (0.00017) RY ( 7) C 3 s( 7.13%)p 0.39( 2.80%)d12.64( 90.07%) 0.0000 0.0013 0.2406 -0.1157 0.0115 -0.0995 0.0175 -0.1329 0.0000 0.0000 -0.2377 0.0000 0.0000 -0.8982 -0.1935 65. (0.00015) RY ( 8) C 3 s( 0.00%)p 1.00( 4.15%)d23.09( 95.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 0.2026 0.0000 0.9549 -0.2159 0.0000 0.0000 66. (0.00003) RY ( 9) C 3 s( 58.23%)p 0.12( 7.13%)d 0.59( 34.64%) 67. (0.00000) RY (10) C 3 s( 39.87%)p 0.14( 5.60%)d 1.37( 54.53%) 68. (0.00236) RY ( 1) C 4 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 -0.0008 0.0003 0.0021 0.0090 0.4303 0.0148 0.6942 -0.0094 -0.4800 -0.1087 -0.0922 -0.1302 0.0492 0.2501 69. (0.00176) RY ( 2) C 4 s( 8.00%)p10.01( 80.12%)d 1.48( 11.88%) 0.0000 -0.0099 0.2827 0.0030 -0.0114 -0.4944 0.0110 0.6131 0.0053 0.4249 -0.1337 0.1692 -0.1020 0.2140 -0.1269 70. (0.00042) RY ( 3) C 4 s( 60.33%)p 0.42( 25.09%)d 0.24( 14.58%) 0.0000 -0.0059 0.7753 -0.0460 0.0017 0.4066 -0.0085 -0.0400 -0.0079 0.2895 0.1630 -0.0343 0.2042 -0.2152 0.1734 71. (0.00009) RY ( 4) C 4 s( 26.47%)p 2.73( 72.38%)d 0.04( 1.15%) 72. (0.00001) RY ( 5) C 4 s( 1.02%)p 8.15( 8.34%)d88.61( 90.64%) 73. (0.00001) RY ( 6) C 4 s( 1.26%)p 1.71( 2.15%)d76.78( 96.59%) 74. (0.00001) RY ( 7) C 4 s( 2.25%)p 1.48( 3.32%)d41.92( 94.42%) 75. (0.00000) RY ( 8) C 4 s( 4.92%)p 0.93( 4.58%)d18.38( 90.49%) 76. (0.00000) RY ( 9) C 4 s( 93.73%)p 0.03( 2.93%)d 0.04( 3.34%) 77. (0.00000) RY (10) C 4 s( 2.04%)p 5.67( 11.59%)d42.29( 86.37%) 78. (0.00087) RY ( 1) H 5 s(100.00%) -0.0006 1.0000 79. (0.00090) RY ( 1) H 6 s(100.00%) -0.0007 1.0000 80. (0.00102) RY ( 1) H 7 s(100.00%) -0.0014 1.0000 81. (0.00236) RY ( 1) C 8 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 -0.0008 0.0003 0.0021 0.0090 0.4303 0.0148 0.6942 0.0094 0.4800 -0.1087 0.0922 0.1302 0.0492 0.2501 82. (0.00176) RY ( 2) C 8 s( 8.00%)p10.01( 80.12%)d 1.48( 11.88%) 0.0000 -0.0099 0.2827 0.0030 -0.0114 -0.4944 0.0110 0.6131 -0.0053 -0.4249 -0.1337 -0.1692 0.1020 0.2140 -0.1269 83. (0.00042) RY ( 3) C 8 s( 60.33%)p 0.42( 25.09%)d 0.24( 14.58%) 0.0000 -0.0059 0.7753 -0.0460 0.0017 0.4066 -0.0085 -0.0400 0.0079 -0.2895 0.1630 0.0343 -0.2042 -0.2152 0.1734 84. (0.00009) RY ( 4) C 8 s( 26.47%)p 2.73( 72.38%)d 0.04( 1.15%) 85. (0.00001) RY ( 5) C 8 s( 1.02%)p 8.15( 8.34%)d88.61( 90.64%) 86. (0.00001) RY ( 6) C 8 s( 1.26%)p 1.71( 2.15%)d76.78( 96.59%) 87. (0.00001) RY ( 7) C 8 s( 2.25%)p 1.48( 3.32%)d41.92( 94.42%) 88. (0.00000) RY ( 8) C 8 s( 4.92%)p 0.93( 4.58%)d18.38( 90.49%) 89. (0.00000) RY ( 9) C 8 s( 93.73%)p 0.03( 2.93%)d 0.04( 3.34%) 90. (0.00000) RY (10) C 8 s( 2.04%)p 5.67( 11.59%)d42.29( 86.37%) 91. (0.00087) RY ( 1) H 9 s(100.00%) -0.0006 1.0000 92. (0.00102) RY ( 1) H 10 s(100.00%) -0.0014 1.0000 93. (0.00090) RY ( 1) H 11 s(100.00%) -0.0007 1.0000 94. (0.00199) RY ( 1) H 12 s(100.00%) -0.0031 1.0000 95. (0.00149) RY ( 1) H 13 s(100.00%) -0.0020 1.0000 96. (0.00149) RY ( 1) H 14 s(100.00%) -0.0020 1.0000 97. (0.00076) RY ( 1) H 15 s(100.00%) -0.0002 1.0000 98. (0.00088) RY ( 1) H 16 s(100.00%) -0.0009 1.0000 99. (0.00088) RY ( 1) H 17 s(100.00%) -0.0009 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 =============================================================================== None exceeding thresholds 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 31. BD*( 1) C 3- H 12 1.16 0.96 0.030 6. BD ( 1) C 1- C 2 58. RY ( 1) C 3 0.92 1.63 0.035 7. BD ( 1) C 1- H 15 26. BD*( 1) C 2- C 3 3.36 0.85 0.048 8. BD ( 1) C 1- H 16 28. BD*( 1) C 2- H 14 2.30 0.92 0.041 8. BD ( 1) C 1- H 16 48. RY ( 1) C 2 0.57 1.52 0.026 9. BD ( 1) C 1- H 17 27. BD*( 1) C 2- H 13 2.30 0.92 0.041 9. BD ( 1) C 1- H 17 48. RY ( 1) C 2 0.57 1.52 0.026 10. BD ( 1) C 2- C 3 23. BD*( 1) C 1- H 15 1.24 0.95 0.031 10. BD ( 1) C 2- C 3 32. BD*( 1) C 4- H 5 1.46 0.95 0.033 10. BD ( 1) C 2- C 3 35. BD*( 1) C 8- H 9 1.46 0.95 0.033 10. BD ( 1) C 2- C 3 38. RY ( 1) C 1 0.95 1.38 0.032 10. BD ( 1) C 2- C 3 68. RY ( 1) C 4 0.65 1.41 0.027 10. BD ( 1) C 2- C 3 81. RY ( 1) C 8 0.65 1.41 0.027 11. BD ( 1) C 2- H 13 25. BD*( 1) C 1- H 17 2.78 0.91 0.045 11. BD ( 1) C 2- H 13 29. BD*( 1) C 3- C 4 3.25 0.84 0.047 11. BD ( 1) C 2- H 13 39. RY ( 2) C 1 0.53 1.48 0.025 12. BD ( 1) C 2- H 14 24. BD*( 1) C 1- H 16 2.78 0.91 0.045 12. BD ( 1) C 2- H 14 30. BD*( 1) C 3- C 8 3.25 0.84 0.047 12. BD ( 1) C 2- H 14 39. RY ( 2) C 1 0.53 1.48 0.025 13. BD ( 1) C 3- C 4 27. BD*( 1) C 2- H 13 1.37 0.96 0.032 13. BD ( 1) C 3- C 4 37. BD*( 1) C 8- H 11 1.59 0.96 0.035 13. BD ( 1) C 3- C 4 48. RY ( 1) C 2 0.82 1.56 0.032 13. BD ( 1) C 3- C 4 81. RY ( 1) C 8 0.73 1.41 0.029 14. BD ( 1) C 3- C 8 28. BD*( 1) C 2- H 14 1.37 0.96 0.032 14. BD ( 1) C 3- C 8 33. BD*( 1) C 4- H 6 1.59 0.96 0.035 14. BD ( 1) C 3- C 8 48. RY ( 1) C 2 0.82 1.56 0.032 14. BD ( 1) C 3- C 8 68. RY ( 1) C 4 0.73 1.41 0.029 15. BD ( 1) C 3- H 12 22. BD*( 1) C 1- C 2 3.75 0.84 0.050 15. BD ( 1) C 3- H 12 34. BD*( 1) C 4- H 7 2.92 0.90 0.046 15. BD ( 1) C 3- H 12 36. BD*( 1) C 8- H 10 2.92 0.90 0.046 16. BD ( 1) C 4- H 5 26. BD*( 1) C 2- C 3 3.01 0.85 0.045 17. BD ( 1) C 4- H 6 30. BD*( 1) C 3- C 8 2.85 0.85 0.044 18. BD ( 1) C 4- H 7 31. BD*( 1) C 3- H 12 2.23 0.92 0.040 19. BD ( 1) C 8- H 9 26. BD*( 1) C 2- C 3 3.01 0.85 0.045 20. BD ( 1) C 8- H 10 31. BD*( 1) C 3- H 12 2.23 0.92 0.040 21. BD ( 1) C 8- H 11 29. BD*( 1) C 3- C 4 2.85 0.85 0.044 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H12) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.16904 2. CR ( 1) C 2 2.00000 -10.17484 3. CR ( 1) C 3 2.00000 -10.18297 4. CR ( 1) C 4 2.00000 -10.16789 5. CR ( 1) C 8 2.00000 -10.16789 6. BD ( 1) C 1- C 2 1.99202 -0.49926 31(v),58(v) 7. BD ( 1) C 1- H 15 1.98950 -0.45324 26(v) 8. BD ( 1) C 1- H 16 1.99121 -0.45457 28(v),48(v) 9. BD ( 1) C 1- H 17 1.99121 -0.45457 27(v),48(v) 10. BD ( 1) C 2- C 3 1.98029 -0.49068 32(v),35(v),23(v),38(v) 68(v),81(v) 11. BD ( 1) C 2- H 13 1.98170 -0.44542 29(v),25(v),39(v) 12. BD ( 1) C 2- H 14 1.98170 -0.44542 30(v),24(v),39(v) 13. BD ( 1) C 3- C 4 1.98516 -0.49584 37(v),27(v),48(v),81(v) 14. BD ( 1) C 3- C 8 1.98516 -0.49584 33(v),28(v),48(v),68(v) 15. BD ( 1) C 3- H 12 1.97070 -0.43925 22(v),34(v),36(v) 16. BD ( 1) C 4- H 5 1.99019 -0.45324 26(v) 17. BD ( 1) C 4- H 6 1.99063 -0.45357 30(v) 18. BD ( 1) C 4- H 7 1.99103 -0.45392 31(v) 19. BD ( 1) C 8- H 9 1.99019 -0.45324 26(v) 20. BD ( 1) C 8- H 10 1.99103 -0.45392 31(v) 21. BD ( 1) C 8- H 11 1.99063 -0.45357 29(v) ------ non-Lewis ---------------------------------- 22. BD*( 1) C 1- C 2 0.00982 0.39761 23. BD*( 1) C 1- H 15 0.00476 0.46405 24. BD*( 1) C 1- H 16 0.00794 0.46354 25. BD*( 1) C 1- H 17 0.00794 0.46354 26. BD*( 1) C 2- C 3 0.02331 0.39295 27. BD*( 1) C 2- H 13 0.01206 0.46146 28. BD*( 1) C 2- H 14 0.01206 0.46146 29. BD*( 1) C 3- C 4 0.01570 0.39427 30. BD*( 1) C 3- C 8 0.01570 0.39427 31. BD*( 1) C 3- H 12 0.01753 0.46410 32. BD*( 1) C 4- H 5 0.00551 0.46253 33. BD*( 1) C 4- H 6 0.00596 0.46194 34. BD*( 1) C 4- H 7 0.00875 0.45937 35. BD*( 1) C 8- H 9 0.00551 0.46253 36. BD*( 1) C 8- H 10 0.00875 0.45937 37. BD*( 1) C 8- H 11 0.00596 0.46194 38. RY ( 1) C 1 0.00205 0.88953 39. RY ( 2) C 1 0.00121 1.03265 40. RY ( 3) C 1 0.00020 1.53246 41. RY ( 4) C 1 0.00014 0.97835 42. RY ( 5) C 1 0.00001 1.79509 43. RY ( 6) C 1 0.00001 2.18796 44. RY ( 7) C 1 0.00001 1.92553 45. RY ( 8) C 1 0.00000 1.71165 46. RY ( 9) C 1 0.00000 2.80397 47. RY (10) C 1 0.00000 2.84240 48. RY ( 1) C 2 0.00392 1.06690 49. RY ( 2) C 2 0.00147 1.00635 50. RY ( 3) C 2 0.00067 0.99257 51. RY ( 4) C 2 0.00052 1.48100 52. RY ( 5) C 2 0.00021 1.90882 53. RY ( 6) C 2 0.00012 2.09854 54. RY ( 7) C 2 0.00003 2.60511 55. RY ( 8) C 2 0.00001 2.01178 56. RY ( 9) C 2 0.00000 2.00867 57. RY (10) C 2 0.00000 3.22431 58. RY ( 1) C 3 0.00357 1.12836 59. RY ( 2) C 3 0.00141 0.90095 60. RY ( 3) C 3 0.00116 0.95498 61. RY ( 4) C 3 0.00039 1.84712 62. RY ( 5) C 3 0.00033 2.00439 63. RY ( 6) C 3 0.00022 2.11010 64. RY ( 7) C 3 0.00017 2.06995 65. RY ( 8) C 3 0.00015 2.03224 66. RY ( 9) C 3 0.00003 3.08973 67. RY (10) C 3 0.00000 2.75494 68. RY ( 1) C 4 0.00236 0.91826 69. RY ( 2) C 4 0.00176 0.96125 70. RY ( 3) C 4 0.00042 1.34277 71. RY ( 4) C 4 0.00009 0.99468 72. RY ( 5) C 4 0.00001 1.79458 73. RY ( 6) C 4 0.00001 1.86590 74. RY ( 7) C 4 0.00001 2.11571 75. RY ( 8) C 4 0.00000 2.02913 76. RY ( 9) C 4 0.00000 3.81068 77. RY (10) C 4 0.00000 1.98409 78. RY ( 1) H 5 0.00087 0.67334 79. RY ( 1) H 6 0.00090 0.67584 80. RY ( 1) H 7 0.00102 0.71178 81. RY ( 1) C 8 0.00236 0.91826 82. RY ( 2) C 8 0.00176 0.96125 83. RY ( 3) C 8 0.00042 1.34277 84. RY ( 4) C 8 0.00009 0.99468 85. RY ( 5) C 8 0.00001 1.79458 86. RY ( 6) C 8 0.00001 1.86590 87. RY ( 7) C 8 0.00001 2.11571 88. RY ( 8) C 8 0.00000 2.02913 89. RY ( 9) C 8 0.00000 3.81068 90. RY (10) C 8 0.00000 1.98409 91. RY ( 1) H 9 0.00087 0.67334 92. RY ( 1) H 10 0.00102 0.71178 93. RY ( 1) H 11 0.00090 0.67584 94. RY ( 1) H 12 0.00199 0.67690 95. RY ( 1) H 13 0.00149 0.68281 96. RY ( 1) H 14 0.00149 0.68281 97. RY ( 1) H 15 0.00076 0.66479 98. RY ( 1) H 16 0.00088 0.70643 99. RY ( 1) H 17 0.00088 0.70643 ------------------------------- Total Lewis 41.79233 ( 99.5055%) Valence non-Lewis 0.16727 ( 0.3983%) Rydberg non-Lewis 0.04040 ( 0.0962%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 S 2 13 S 2 14 S 3 4 S 3 8 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2446920 words of 99958169 available 9 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 9 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.20767, f(w)=0.84454 converged after 17 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.20767 0.00742 0.84454 0.89626 0.89626 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 3. C 0 1 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 4. C 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 5. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 6. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 8. C 0 0 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 12. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 90.74 2 0.51 ( C 1- C 2), C 2- C 3, ( C 3- H 12), C 1 3 0.46 C 3- C 4, ( C 3- H 12), ( C 4- H 7), H 7 4 0.46 C 3- C 8, ( C 3- H 12), ( C 8- H 10), H 10 5 0.45 C 1- C 2, ( C 1- H 17), ( C 2- H 13), H 17 6 0.45 C 1- C 2, ( C 1- H 16), ( C 2- H 14), H 16 7 0.44 C 1- C 2, ( C 1- H 15), ( C 2- C 3), C 3 8 0.42 C 3- C 4, ( C 3- C 8), ( C 4- H 6), C 8 9 0.42 ( C 3- C 4), C 3- C 8, ( C 8- H 11), C 4 10 0.42 C 2- C 3, ( C 2- H 13), ( C 3- C 4), C 4 11 0.42 C 2- C 3, ( C 2- H 14), ( C 3- C 8), C 8 12 0.40 ( C 2- C 3), C 3- C 4, ( C 4- H 5), C 2 13 0.40 ( C 2- C 3), C 3- C 8, ( C 8- H 9), C 2 14 0.37 C 1- C 2, ( C 1- H 16), ( C 2- H 14), H 14 15 0.37 C 1- C 2, ( C 1- H 17), ( C 2- H 13), H 13 16 0.37 ( C 3- C 4), C 3- C 8, ( C 8- H 11), H 11 17 0.37 C 3- C 4, ( C 3- C 8), ( C 4- H 6), H 6 18 0.34 C 3- C 4, ( C 3- H 12), ( C 4- H 7), H 12 19 0.34 C 3- C 8, ( C 3- H 12), ( C 8- H 10), H 12 20 0.32 ( C 2- C 3), C 3- C 4, ( C 4- H 5), H 5 21 0.32 ( C 2- C 3), C 3- C 8, ( C 8- H 9), H 9 22 0.31 C 2- C 3, ( C 2- H 13), ( C 3- C 4), H 13 23 0.31 C 2- C 3, ( C 2- H 14), ( C 3- C 8), H 14 24 0.29 ( C 1- C 2), C 2- C 3, ( C 3- H 12), H 12 25 0.29 C 1- C 2, ( C 1- H 15), ( C 2- C 3), H 15 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0051 1.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0155 0.0081 1.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9904 --- 0.9739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0251 --- 0.0268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0007 0.0044 1.0081 0.0000 0.0000 0.0000 1.0081 0.0000 c 0.0000 0.9739 --- 0.9790 0.0000 0.0000 0.0000 0.9790 0.0000 i 0.0000 0.0268 --- 0.0291 0.0000 0.0000 0.0000 0.0291 0.0000 4. C t 0.0000 0.0000 1.0081 0.0083 0.9927 0.9922 0.9919 0.0000 0.0000 c 0.0000 0.0000 0.9790 --- 0.7630 0.7637 0.7672 0.0000 0.0000 i 0.0000 0.0000 0.0291 --- 0.2297 0.2285 0.2248 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9927 0.0032 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7630 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2297 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.9922 0.0000 0.0037 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7637 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2285 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9919 0.0000 0.0000 0.0046 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7672 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2248 0.0000 0.0000 --- 0.0000 0.0000 8. C t 0.0000 0.0000 1.0081 0.0000 0.0000 0.0000 0.0000 0.0083 0.9927 c 0.0000 0.0000 0.9790 0.0000 0.0000 0.0000 0.0000 --- 0.7630 i 0.0000 0.0000 0.0291 0.0000 0.0000 0.0000 0.0000 --- 0.2297 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9927 0.0032 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7630 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2297 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9919 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7672 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2248 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9922 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7637 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2285 0.0000 12. H t 0.0000 0.0000 0.9758 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7562 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7562 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9927 0.9918 0.9918 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7607 0.7666 0.7666 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2320 0.2253 0.2253 2. C t 0.0000 0.0000 0.0000 0.9846 0.9846 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7562 0.7562 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2284 0.2284 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.9758 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7409 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2349 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 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 8. C t 0.9919 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7672 0.7637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2248 0.2285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 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 10. H t 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0067 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0067 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9919 3.2843 0.7076 2. C 3.9854 3.4767 0.5087 3. C 3.9927 3.6728 0.3199 4. C 3.9849 3.2729 0.7121 5. H 0.9927 0.7630 0.2297 6. H 0.9922 0.7637 0.2285 7. H 0.9919 0.7672 0.2248 8. C 3.9849 3.2729 0.7121 9. H 0.9927 0.7630 0.2297 10. H 0.9919 0.7672 0.2248 11. H 0.9922 0.7637 0.2285 12. H 0.9758 0.7409 0.2349 13. H 0.9846 0.7562 0.2284 14. H 0.9846 0.7562 0.2284 15. H 0.9927 0.7607 0.2320 16. H 0.9918 0.7666 0.2253 17. H 0.9918 0.7666 0.2253 $NRTSTR STR ! Wgt = 90.74% BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 S 2 13 S 2 14 S 3 4 S 3 8 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 END END $END Maximum scratch memory used by NBO was 2595028 words Maximum scratch memory used by G09NBO was 58279 words Read Unf file /scratch/webmo-13362/114317/Gau-25637.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H12 gauche 2-methylbutane NAtoms= 17 NBasis= 99 NBsUse= 99 ICharg= 0 Multip= 1 NE= 42 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= 17 LenBuf= 4000 N= 17 0 0 0 0 Recovered energy= -197.769666191 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-31G(d)\C5H12\BESSELMAN\26-Apr-2017\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C5H12 gauche 2-methylbutane\\0,1\C\C,1,1.534488118\C,2,1.545792695,1,1 16.1349229\C,3,1.536469492,2,112.5254746,1,-63.20828792,0\H,4,1.096613 125,3,110.922824,2,-173.6215289,0\H,4,1.097010748,3,111.3708353,2,-53. 66485921,0\H,4,1.09676812,3,111.6416333,2,66.79492315,0\C,3,1.53646949 2,2,112.5254746,1,63.20828792,0\H,8,1.096613125,3,110.922824,2,173.621 5289,0\H,8,1.09676812,3,111.6416333,2,-66.79492315,0\H,8,1.097010748,3 ,111.3708353,2,53.66485921,0\H,3,1.100623393,2,106.0260029,1,180.,0\H, 2,1.099257025,1,108.7836027,3,122.5072495,0\H,2,1.099257025,1,108.7836 027,3,-122.5072495,0\H,1,1.096127703,2,110.4663646,3,180.,0\H,1,1.0959 59994,2,111.9203647,3,-60.4917252,0\H,1,1.095959994,2,111.9203647,3,60 .4917252,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-197.7696662\RMSD=5 .683e-09\Dipole=-0.0162038,0.,0.029844\Quadrupole=0.0220056,-0.0715168 ,0.0495112,0.,-0.0113503,0.\PG=CS [SG(C3H2),X(C2H10)]\\@ AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 0 minutes 10.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 26 05:36:12 2017.