Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/114319/Gau-25745.inp" -scrdir="/scratch/webmo-13362/114319/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25746. 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 anti 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 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 C 2 B9 1 A8 3 D7 0 H 10 B10 2 A9 1 D8 0 H 10 B11 2 A10 1 D9 0 H 10 B12 2 A11 1 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 1.536 B2 1.54172 B3 1.53296 B4 1.09608 B5 1.09741 B6 1.0956 B7 1.10046 B8 1.09913 B9 1.53626 B10 1.09533 B11 1.09657 B12 1.09832 B13 1.10156 B14 1.09657 B15 1.09667 B16 1.09813 A1 110.53929 A2 115.00662 A3 110.92894 A4 111.11789 A5 112.07344 A6 108.82865 A7 108.41204 A8 110.4814 A9 112.17321 A10 110.9381 A11 110.77397 A12 107.78665 A13 111.34413 A14 111.42603 A15 110.8844 D1 172.36627 D2 -176.17467 D3 -56.57744 D4 63.85913 D5 -64.38181 D6 50.429 D7 -125.17524 D8 -175.73565 D9 -55.52244 D10 63.84397 D11 117.22578 D12 -177.71893 D13 -57.29345 D14 62.56726 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 1.536003 3 6 0 1.443712 0.000000 2.076914 4 6 0 1.567434 0.184549 3.593683 5 1 0 2.619260 0.242018 3.896604 6 1 0 1.077753 1.110658 3.920547 7 1 0 1.112813 -0.644132 4.147708 8 1 0 1.934298 -0.939177 1.779804 9 1 0 2.001887 0.803879 1.576603 10 6 0 -0.829060 -1.176347 2.073544 11 1 0 -0.909906 -1.160133 3.165766 12 1 0 -1.847498 -1.155864 1.667549 13 1 0 -0.377097 -2.135117 1.785784 14 1 0 -0.479872 0.932697 1.872500 15 1 0 -1.020547 0.040652 -0.399117 16 1 0 0.551619 0.859019 -0.400614 17 1 0 0.472677 -0.910612 -0.391464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536003 0.000000 3 C 2.529402 1.541716 0.000000 4 C 3.924980 2.593252 1.532956 0.000000 5 H 4.701342 3.534336 2.179853 1.096084 0.000000 6 H 4.214950 2.842739 2.183225 1.097409 1.769562 7 H 4.342435 2.911058 2.193762 1.095599 1.765701 8 H 2.791284 2.164025 1.100456 2.165065 2.518976 9 H 2.671975 2.157642 1.099132 2.154282 2.465611 10 C 2.524028 1.536257 2.559159 3.147387 4.150448 11 H 3.492265 2.197718 2.840955 2.851052 3.867191 12 H 2.744083 2.183249 3.512216 4.143484 5.184080 13 H 2.808906 2.182502 2.821139 3.525698 4.368580 14 H 2.146266 1.101559 2.147529 2.777348 3.765455 15 H 1.096569 2.188118 3.493559 4.760337 5.634001 16 H 1.096672 2.189220 2.769817 4.176266 4.808525 17 H 1.098126 2.183522 2.804463 4.275426 4.931927 6 7 8 9 10 6 H 0.000000 7 H 1.769779 0.000000 8 H 3.085170 2.523660 0.000000 9 H 2.538151 3.081845 1.756162 0.000000 10 C 3.503962 2.890723 2.789029 3.490345 0.000000 11 H 3.110784 2.306916 3.171626 3.855038 1.095330 12 H 4.332460 3.895702 3.789662 4.320489 1.096571 13 H 4.148356 3.165683 2.602471 3.786954 1.098324 14 H 2.579218 3.193682 3.056260 2.502653 2.147189 15 H 4.920089 5.068902 3.799852 3.690677 2.762573 16 H 4.360341 4.823032 3.146353 2.452693 3.488618 17 H 4.800530 4.591826 2.617548 3.025104 2.800250 11 12 13 14 15 11 H 0.000000 12 H 1.767413 0.000000 13 H 1.771674 1.770592 0.000000 14 H 2.497480 2.504894 3.070760 0.000000 15 H 3.763312 2.527174 3.149887 2.499664 0.000000 16 H 4.351103 3.754041 3.822002 2.497289 1.772410 17 H 3.824615 3.111735 2.638548 3.070939 1.770503 16 17 16 H 0.000000 17 H 1.771415 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.741043 -0.823257 -0.011433 2 6 0 -0.482135 -0.002776 -0.329658 3 6 0 0.765063 -0.662974 0.291247 4 6 0 2.102009 -0.032187 -0.114509 5 1 0 2.943704 -0.592418 0.308683 6 1 0 2.222266 -0.027854 -1.205300 7 1 0 2.191087 1.003051 0.232887 8 1 0 0.667933 -0.645063 1.387262 9 1 0 0.774321 -1.724417 0.006037 10 6 0 -0.661989 1.454596 0.121788 11 1 0 0.190369 2.082557 -0.159100 12 1 0 -1.559050 1.896389 -0.328287 13 1 0 -0.775607 1.513306 1.212641 14 1 0 -0.347632 -0.003248 -1.422974 15 1 0 -2.630919 -0.387122 -0.480870 16 1 0 -1.646281 -1.856441 -0.366737 17 1 0 -1.921622 -0.859154 1.071149 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2557454 3.3224036 2.5398493 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 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 99 symmetry adapted cartesian basis functions of A symmetry. There are 99 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 191.6224664784 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 99 RedAO= T EigKep= 4.29D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 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. Keep R1 ints in memory in canonical form, NReq=13222677. 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) = -197.771116110 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 -- -10.18292 -10.17481 -10.16988 -10.16815 -10.16804 Alpha occ. eigenvalues -- -0.80189 -0.72623 -0.67622 -0.61945 -0.55033 Alpha occ. eigenvalues -- -0.45917 -0.43780 -0.42337 -0.40513 -0.37933 Alpha occ. eigenvalues -- -0.37564 -0.35469 -0.34420 -0.31671 -0.31473 Alpha occ. eigenvalues -- -0.30890 Alpha virt. eigenvalues -- 0.08640 0.12256 0.13050 0.14219 0.15571 Alpha virt. eigenvalues -- 0.16316 0.17215 0.17880 0.18602 0.19402 Alpha virt. eigenvalues -- 0.21415 0.22520 0.24059 0.25831 0.26263 Alpha virt. eigenvalues -- 0.27699 0.49747 0.50674 0.52237 0.52679 Alpha virt. eigenvalues -- 0.54882 0.60720 0.62310 0.64972 0.66698 Alpha virt. eigenvalues -- 0.72778 0.73218 0.75633 0.80438 0.83616 Alpha virt. eigenvalues -- 0.87157 0.88609 0.89627 0.90752 0.91213 Alpha virt. eigenvalues -- 0.92048 0.92838 0.94502 0.95700 0.97320 Alpha virt. eigenvalues -- 0.98466 0.98963 1.02302 1.04129 1.30193 Alpha virt. eigenvalues -- 1.42156 1.43258 1.45727 1.57797 1.62246 Alpha virt. eigenvalues -- 1.69882 1.73599 1.80333 1.88461 1.90085 Alpha virt. eigenvalues -- 1.92166 1.98106 2.01024 2.01748 2.09080 Alpha virt. eigenvalues -- 2.11663 2.16500 2.24516 2.25751 2.29100 Alpha virt. eigenvalues -- 2.31526 2.35373 2.43100 2.50601 2.52247 Alpha virt. eigenvalues -- 2.65089 2.73688 2.75793 4.12986 4.24504 Alpha virt. eigenvalues -- 4.29157 4.41447 4.58016 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18292 -10.17481 -10.16988 -10.16815 -10.16804 1 1 C 1S 0.00697 -0.00065 -0.00078 0.99204 0.04167 2 2S 0.00009 -0.00021 -0.00024 0.05003 0.00179 3 2PX 0.00001 -0.00010 -0.00001 0.00001 0.00000 4 2PY 0.00001 0.00002 0.00002 0.00001 -0.00013 5 2PZ 0.00004 -0.00003 -0.00002 0.00007 -0.00004 6 3S 0.00528 0.00043 0.00130 -0.01716 0.00050 7 3PX 0.00193 0.00012 0.00067 -0.00088 0.00006 8 3PY 0.00128 -0.00019 0.00016 -0.00052 0.00070 9 3PZ -0.00041 0.00026 -0.00001 -0.00004 0.00028 10 4XX -0.00036 -0.00003 0.00001 -0.00915 -0.00045 11 4YY -0.00025 -0.00004 -0.00005 -0.00908 -0.00042 12 4ZZ -0.00015 -0.00006 -0.00005 -0.00906 -0.00050 13 4XY -0.00014 -0.00001 0.00004 -0.00007 0.00003 14 4XZ 0.00010 0.00004 -0.00001 0.00005 -0.00001 15 4YZ 0.00007 -0.00004 0.00000 0.00002 0.00003 16 2 C 1S 0.99308 -0.01254 0.00038 -0.00687 -0.00740 17 2S 0.05029 -0.00084 -0.00011 -0.00044 -0.00043 18 2PX -0.00006 -0.00003 -0.00016 0.00010 -0.00001 19 2PY 0.00002 0.00005 -0.00007 0.00007 -0.00010 20 2PZ 0.00009 -0.00003 0.00002 -0.00001 -0.00003 21 3S -0.02290 0.00446 0.00000 0.00327 0.00307 22 3PX 0.00012 0.00194 0.00086 -0.00169 -0.00023 23 3PY -0.00002 -0.00128 0.00068 -0.00140 0.00208 24 3PZ -0.00139 0.00052 -0.00019 -0.00009 0.00010 25 4XX -0.00869 -0.00014 -0.00007 -0.00020 -0.00011 26 4YY -0.00868 -0.00011 -0.00007 -0.00014 -0.00028 27 4ZZ -0.00853 -0.00004 -0.00006 -0.00002 -0.00003 28 4XY 0.00001 0.00010 -0.00004 -0.00010 0.00002 29 4XZ -0.00004 -0.00011 0.00003 0.00004 0.00001 30 4YZ 0.00000 0.00006 -0.00001 0.00004 -0.00008 31 3 C 1S 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0.00689 -0.00087 -0.00049 -0.04185 0.99202 72 2S 0.00006 -0.00036 0.00002 -0.00242 0.04997 73 2PX 0.00000 -0.00012 -0.00006 0.00011 -0.00001 74 2PY -0.00001 0.00010 0.00002 0.00010 -0.00001 75 2PZ 0.00003 -0.00006 0.00004 -0.00004 0.00004 76 3S 0.00538 0.00118 -0.00033 0.00190 -0.01693 77 3PX 0.00029 0.00055 -0.00007 -0.00049 -0.00007 78 3PY -0.00236 -0.00041 0.00020 -0.00060 0.00080 79 3PZ -0.00058 0.00036 -0.00001 0.00026 0.00012 80 4XX -0.00019 -0.00009 -0.00002 0.00031 -0.00907 81 4YY -0.00041 -0.00005 0.00000 0.00035 -0.00917 82 4ZZ -0.00018 -0.00011 -0.00003 0.00026 -0.00909 83 4XY 0.00003 -0.00003 0.00005 0.00002 0.00003 84 4XZ 0.00001 0.00004 0.00001 -0.00002 0.00000 85 4YZ -0.00015 0.00001 -0.00001 0.00000 -0.00006 86 11 H 1S -0.00019 -0.00005 0.00000 0.00000 -0.00008 87 2S -0.00006 -0.00039 -0.00010 0.00028 0.00276 88 12 H 1S -0.00017 -0.00001 0.00002 -0.00008 -0.00004 89 2S -0.00012 0.00045 -0.00002 -0.00042 0.00267 90 13 H 1S -0.00021 -0.00010 0.00006 -0.00010 -0.00002 91 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0.00024 0.00152 -0.00532 0.00575 11 4YY 0.00054 -0.00080 0.00111 0.00103 0.00027 12 4ZZ -0.00150 0.00026 -0.00125 0.00237 -0.00450 13 4XY 0.00359 -0.00085 0.00370 -0.00454 0.00753 14 4XZ -0.00110 0.00003 -0.00078 0.00209 -0.00462 15 4YZ -0.00071 0.00036 -0.00104 0.00050 -0.00347 16 2 C 1S -0.13408 0.05262 0.00038 0.05520 -0.11445 17 2S 0.25377 -0.10184 -0.00093 -0.11037 0.23690 18 2PX 0.00702 0.08718 0.04668 -0.10921 0.00152 19 2PY -0.00392 -0.02764 0.13856 0.04886 0.01589 20 2PZ 0.02276 0.00232 0.00532 -0.00899 -0.14243 21 3S 0.19445 -0.08564 0.00118 -0.10788 0.23678 22 3PX 0.00147 0.02145 0.01244 -0.02855 0.00554 23 3PY -0.00162 -0.00783 0.03638 0.01596 0.00669 24 3PZ 0.00293 0.00248 0.00260 -0.00097 -0.05438 25 4XX 0.00010 0.00447 -0.00853 0.00257 -0.00888 26 4YY -0.00108 -0.00270 0.00822 0.00539 -0.01045 27 4ZZ -0.00247 0.00133 0.00037 -0.00224 0.00644 28 4XY -0.00089 -0.00557 -0.00687 0.00771 0.00173 29 4XZ 0.00068 0.00486 0.00120 -0.00546 -0.00366 30 4YZ -0.00037 -0.00231 0.00635 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-0.00351 63 6 H 1S -0.17459 -0.59889 0.16956 -0.14849 -0.14439 64 2S 0.09949 0.09917 -0.05603 0.02958 0.06276 65 7 H 1S 0.23238 0.13231 -0.60176 -0.13648 0.05876 66 2S -0.16631 -0.05618 0.15012 0.04538 -0.04185 67 8 H 1S 0.47325 -0.07481 0.14840 0.16242 -0.16618 68 2S -0.06115 0.06762 0.04463 -0.00943 0.06934 69 9 H 1S -0.56313 0.14967 -0.16680 0.00700 0.01534 70 2S -0.00844 0.00842 0.12280 0.07289 0.02206 71 10 C 1S -0.00433 -0.00902 0.01610 -0.01168 0.02097 72 2S 0.02754 -0.09838 0.11954 0.03165 -0.08203 73 2PX 0.03918 -0.00153 0.00545 0.01610 -0.01795 74 2PY 0.01865 -0.04485 0.03894 -0.05797 0.13789 75 2PZ 0.00570 0.02287 0.04020 -0.04699 0.05720 76 3S -0.12628 0.42626 -0.74020 0.34379 -0.36577 77 3PX 0.47184 0.01544 -0.14573 -0.03239 0.01069 78 3PY -0.03717 -0.21593 0.39659 -0.17199 0.28537 79 3PZ 0.16647 0.00850 0.01945 -0.18799 0.00460 80 4XX -0.13307 -0.27899 -0.04616 0.16744 0.21886 81 4YY 0.10389 0.03935 -0.28525 0.26284 -0.18362 82 4ZZ -0.00845 0.25046 0.34312 -0.47221 0.04268 83 4XY 0.52506 -0.13646 -0.00096 -0.09977 0.16108 84 4XZ -0.42992 -0.05757 0.02952 0.14756 0.03530 85 4YZ 0.00136 0.22495 0.06702 -0.09684 -0.35755 86 11 H 1S -0.41446 0.18363 0.15433 -0.04893 -0.13190 87 2S 0.08821 -0.09775 -0.07171 0.04470 0.02713 88 12 H 1S 0.48610 0.08109 0.02638 -0.20138 -0.06759 89 2S 0.04828 -0.04801 -0.04161 0.03338 0.04792 90 13 H 1S -0.08734 -0.21353 -0.16847 0.31042 0.00703 91 2S 0.02959 0.04345 0.12491 -0.07671 0.00288 92 14 H 1S -0.00320 -0.01810 0.06592 -0.14922 0.45891 93 2S -0.02576 -0.03788 0.17351 0.02653 -0.14072 94 15 H 1S -0.07153 -0.16859 -0.14660 0.32611 0.03407 95 2S 0.01937 0.04253 0.03127 -0.04184 0.04351 96 16 H 1S 0.02978 -0.03302 0.05352 -0.09257 -0.13856 97 2S 0.01064 -0.03028 -0.02008 -0.00919 0.07352 98 17 H 1S 0.02843 0.18175 0.01000 -0.28074 -0.07630 99 2S 0.03518 -0.06707 0.03831 0.08617 0.02573 91 92 93 94 95 V V V V V Eigenvalues -- 2.52247 2.65089 2.73688 2.75793 4.12986 1 1 C 1S -0.01949 -0.01474 0.03809 -0.06434 -0.18199 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0.369596 -0.029776 -0.004263 0.000012 -0.000004 -0.000004 17 H 0.371834 -0.034180 -0.006021 0.000015 0.000002 0.000009 7 8 9 10 11 12 1 C 0.000029 -0.004068 -0.004727 -0.054423 0.005114 -0.004432 2 C -0.005299 -0.038671 -0.038038 0.382294 -0.028839 -0.029793 3 C -0.033036 0.369172 0.372767 -0.049981 -0.004768 0.005023 4 C 0.377679 -0.039365 -0.039222 -0.003735 0.002109 0.000055 5 H -0.031410 -0.002340 -0.003733 0.000092 -0.000085 0.000001 6 H -0.032984 0.005360 -0.003906 -0.000579 0.000359 -0.000026 7 H 0.573682 -0.004653 0.005163 0.002573 0.002843 -0.000111 8 H -0.004653 0.619185 -0.038908 -0.008186 -0.000074 -0.000037 9 H 0.005163 -0.038908 0.616346 0.005733 -0.000034 -0.000177 10 C 0.002573 -0.008186 0.005733 5.110029 0.370940 0.370547 11 H 0.002843 -0.000074 -0.000034 0.370940 0.574965 -0.030615 12 H -0.000111 -0.000037 -0.000177 0.370547 -0.030615 0.581606 13 H 0.000277 0.005784 -0.000014 0.371359 -0.031844 -0.031918 14 H -0.000216 0.006657 -0.003658 -0.048839 -0.003395 -0.003231 15 H 0.000002 -0.000094 0.000010 -0.003733 -0.000045 0.004348 16 H 0.000001 -0.000274 0.005352 0.005304 -0.000185 -0.000018 17 H 0.000000 0.004974 -0.000302 -0.005541 -0.000039 -0.000231 13 14 15 16 17 1 C -0.005230 -0.045862 0.368400 0.369596 0.371834 2 C -0.035061 0.378409 -0.028698 -0.029776 -0.034180 3 C -0.005873 -0.049179 0.004847 -0.004263 -0.006021 4 C -0.000311 -0.004977 -0.000161 0.000012 0.000015 5 H -0.000023 -0.000024 0.000002 -0.000004 0.000002 6 H 0.000077 0.005831 0.000000 -0.000004 0.000009 7 H 0.000277 -0.000216 0.000002 0.000001 0.000000 8 H 0.005784 0.006657 -0.000094 -0.000274 0.004974 9 H -0.000014 -0.003658 0.000010 0.005352 -0.000302 10 C 0.371359 -0.048839 -0.003733 0.005304 -0.005541 11 H -0.031844 -0.003395 -0.000045 -0.000185 -0.000039 12 H -0.031918 -0.003231 0.004348 -0.000018 -0.000231 13 H 0.585335 0.005965 -0.000230 -0.000047 0.004894 14 H 0.005965 0.645176 -0.003449 -0.003348 0.005890 15 H -0.000230 -0.003449 0.582914 -0.030383 -0.032068 16 H -0.000047 -0.003348 -0.030383 0.581259 -0.031680 17 H 0.004894 0.005890 -0.032068 -0.031680 0.584755 Mulliken charges: 1 1 C -0.441627 2 C -0.059322 3 C -0.239547 4 C -0.447956 5 H 0.141442 6 H 0.140322 7 H 0.145459 8 H 0.125536 9 H 0.127348 10 C -0.443853 11 H 0.143594 12 H 0.139009 13 H 0.136858 14 H 0.118250 15 H 0.138337 16 H 0.138457 17 H 0.137690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027142 2 C 0.058928 3 C 0.013338 4 C -0.020732 10 C -0.024392 Electronic spatial extent (au): = 566.8734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0274 Y= -0.0235 Z= -0.0484 Tot= 0.0604 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2737 YY= -35.0371 ZZ= -34.5627 XY= -0.2132 XZ= 0.1687 YZ= 0.0568 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3159 YY= -0.0793 ZZ= 0.3952 XY= -0.2132 XZ= 0.1687 YZ= 0.0568 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3468 YYY= -1.1172 ZZZ= 0.3223 XYY= 0.9326 XXY= 0.5898 XXZ= -0.2651 XZZ= -0.1376 YZZ= 0.0088 YYZ= -0.7285 XYZ= 0.1788 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -478.0947 YYYY= -227.1705 ZZZZ= -80.1045 XXXY= -6.2915 XXXZ= 4.8213 YYYX= 1.6708 YYYZ= 0.6741 ZZZX= -2.0555 ZZZY= 0.2286 XXYY= -116.7450 XXZZ= -92.2962 YYZZ= -52.4989 XXYZ= -1.2499 YYXZ= 1.2619 ZZXY= -0.2920 N-N= 1.916224664784D+02 E-N=-8.393862053775D+02 KE= 1.957158248201D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.182915 15.888429 2 O -10.174813 15.885294 3 O -10.169878 15.882732 4 O -10.168152 15.882627 5 O -10.168043 15.882426 6 O -0.801894 1.307014 7 O -0.726230 1.349901 8 O -0.676216 1.325879 9 O -0.619451 1.343864 10 O -0.550332 1.219510 11 O -0.459165 0.920106 12 O -0.437802 0.953944 13 O -0.423372 0.984802 14 O -0.405127 1.012510 15 O -0.379331 1.033976 16 O -0.375638 1.034085 17 O -0.354693 1.135310 18 O -0.344196 1.091112 19 O -0.316712 1.215605 20 O -0.314730 1.248214 21 O -0.308898 1.260571 22 V 0.086396 0.889228 23 V 0.122563 0.964433 24 V 0.130499 0.901618 25 V 0.142190 0.952226 26 V 0.155712 0.965798 27 V 0.163158 1.034333 28 V 0.172153 0.989191 29 V 0.178805 0.940099 30 V 0.186019 1.072022 31 V 0.194017 0.998140 32 V 0.214148 1.049333 33 V 0.225197 1.191347 34 V 0.240588 1.475436 35 V 0.258308 1.413418 36 V 0.262631 1.395789 37 V 0.276992 1.344177 38 V 0.497465 1.721715 39 V 0.506739 1.639087 40 V 0.522370 1.704075 41 V 0.526789 1.748925 42 V 0.548823 1.682091 43 V 0.607202 1.946079 44 V 0.623097 2.150928 45 V 0.649724 2.590292 46 V 0.666979 2.375743 47 V 0.727783 2.384307 48 V 0.732184 2.486016 49 V 0.756330 2.340311 50 V 0.804385 2.390341 51 V 0.836163 2.515722 52 V 0.871569 2.552804 53 V 0.886085 2.566337 54 V 0.896274 2.576381 55 V 0.907520 2.463111 56 V 0.912129 2.463095 57 V 0.920481 2.516539 58 V 0.928377 2.344624 59 V 0.945021 2.509658 60 V 0.957004 2.480805 61 V 0.973201 2.560047 62 V 0.984664 2.606267 63 V 0.989627 2.277776 64 V 1.023016 2.613680 65 V 1.041292 2.185613 66 V 1.301930 2.298356 67 V 1.421556 2.563405 68 V 1.432584 2.589301 69 V 1.457265 2.442053 70 V 1.577972 2.584644 71 V 1.622462 2.812117 72 V 1.698820 2.721340 73 V 1.735993 2.969813 74 V 1.803328 3.058275 75 V 1.884609 3.121391 76 V 1.900852 3.178066 77 V 1.921663 3.262778 78 V 1.981061 3.242856 79 V 2.010243 3.316950 80 V 2.017482 3.297974 81 V 2.090796 3.361790 82 V 2.116632 3.414621 83 V 2.164999 3.563261 84 V 2.245161 3.588342 85 V 2.257512 3.611976 86 V 2.290996 3.651770 87 V 2.315260 3.665305 88 V 2.353730 3.698888 89 V 2.431003 3.835092 90 V 2.506009 4.041116 91 V 2.522466 3.865020 92 V 2.650895 4.235701 93 V 2.736877 4.276822 94 V 2.757931 4.330147 95 V 4.129863 10.158174 96 V 4.245043 10.284193 97 V 4.291568 10.294239 98 V 4.414467 10.368679 99 V 4.580157 10.462777 Total kinetic energy from orbitals= 1.957158248201D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/114319/Gau-25746.EIn" output file "/scratch/webmo-13362/114319/Gau-25746.EOu" message file "/scratch/webmo-13362/114319/Gau-25746.EMs" fchk file "/scratch/webmo-13362/114319/Gau-25746.EFC" mat. el file "/scratch/webmo-13362/114319/Gau-25746.EUF" Writing Wrt12E file "/scratch/webmo-13362/114319/Gau-25746.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 anti 2-methylbutane NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.16813 2 C 1 s Val( 2s) 1.10192 -0.17229 3 C 1 s Ryd( 3s) 0.00040 1.37057 4 C 1 s Ryd( 4s) 0.00002 4.19202 5 C 1 px Val( 2p) 1.13552 -0.05316 6 C 1 px Ryd( 3p) 0.00139 0.63873 7 C 1 py Val( 2p) 1.19522 -0.06395 8 C 1 py Ryd( 3p) 0.00197 0.69506 9 C 1 pz Val( 2p) 1.23036 -0.07048 10 C 1 pz Ryd( 3p) 0.00135 0.67695 11 C 1 dxy Ryd( 3d) 0.00072 2.10373 12 C 1 dxz Ryd( 3d) 0.00061 1.98611 13 C 1 dyz Ryd( 3d) 0.00047 1.93871 14 C 1 dx2y2 Ryd( 3d) 0.00106 2.07967 15 C 1 dz2 Ryd( 3d) 0.00138 2.17556 16 C 2 s Cor( 1s) 2.00000 -10.18288 17 C 2 s Val( 2s) 0.98052 -0.13339 18 C 2 s Ryd( 3s) 0.00076 1.51183 19 C 2 s Ryd( 4s) 0.00005 4.38184 20 C 2 px Val( 2p) 1.03871 -0.03624 21 C 2 px Ryd( 3p) 0.00178 0.75485 22 C 2 py Val( 2p) 1.03529 -0.03440 23 C 2 py Ryd( 3p) 0.00171 0.73102 24 C 2 pz Val( 2p) 1.18878 -0.06088 25 C 2 pz Ryd( 3p) 0.00269 0.84870 26 C 2 dxy Ryd( 3d) 0.00078 2.20764 27 C 2 dxz Ryd( 3d) 0.00046 2.04056 28 C 2 dyz Ryd( 3d) 0.00038 2.01637 29 C 2 dx2y2 Ryd( 3d) 0.00074 2.18541 30 C 2 dz2 Ryd( 3d) 0.00158 2.23347 31 C 3 s Cor( 1s) 2.00000 -10.17479 32 C 3 s Val( 2s) 1.03804 -0.15044 33 C 3 s Ryd( 3s) 0.00093 1.41046 34 C 3 s Ryd( 4s) 0.00004 4.31935 35 C 3 px Val( 2p) 1.03174 -0.03201 36 C 3 px Ryd( 3p) 0.00179 0.69920 37 C 3 py Val( 2p) 1.17881 -0.06041 38 C 3 py Ryd( 3p) 0.00253 0.76386 39 C 3 pz Val( 2p) 1.19722 -0.06249 40 C 3 pz Ryd( 3p) 0.00221 0.76258 41 C 3 dxy Ryd( 3d) 0.00056 2.11805 42 C 3 dxz Ryd( 3d) 0.00044 2.03814 43 C 3 dyz Ryd( 3d) 0.00034 1.94604 44 C 3 dx2y2 Ryd( 3d) 0.00118 2.17419 45 C 3 dz2 Ryd( 3d) 0.00160 2.21493 46 C 4 s Cor( 1s) 2.00000 -10.16986 47 C 4 s Val( 2s) 1.10419 -0.17509 48 C 4 s Ryd( 3s) 0.00027 1.28061 49 C 4 s Ryd( 4s) 0.00003 4.25447 50 C 4 px Val( 2p) 1.12493 -0.05123 51 C 4 px Ryd( 3p) 0.00124 0.62858 52 C 4 py Val( 2p) 1.21275 -0.06596 53 C 4 py Ryd( 3p) 0.00117 0.65684 54 C 4 pz Val( 2p) 1.22542 -0.06912 55 C 4 pz Ryd( 3p) 0.00120 0.66226 56 C 4 dxy Ryd( 3d) 0.00077 2.08657 57 C 4 dxz Ryd( 3d) 0.00050 1.95814 58 C 4 dyz Ryd( 3d) 0.00048 1.92702 59 C 4 dx2y2 Ryd( 3d) 0.00099 2.09395 60 C 4 dz2 Ryd( 3d) 0.00144 2.18719 61 H 5 s Val( 1s) 0.76562 0.10833 62 H 5 s Ryd( 2s) 0.00080 0.66267 63 H 6 s Val( 1s) 0.77493 0.10280 64 H 6 s Ryd( 2s) 0.00109 0.67674 65 H 7 s Val( 1s) 0.77443 0.10625 66 H 7 s Ryd( 2s) 0.00085 0.70876 67 H 8 s Val( 1s) 0.77323 0.10456 68 H 8 s Ryd( 2s) 0.00182 0.68815 69 H 9 s Val( 1s) 0.76806 0.10874 70 H 9 s Ryd( 2s) 0.00149 0.68820 71 C 10 s Cor( 1s) 2.00000 -10.16802 72 C 10 s Val( 2s) 1.10131 -0.17181 73 C 10 s Ryd( 3s) 0.00046 1.35310 74 C 10 s Ryd( 4s) 0.00002 4.19269 75 C 10 px Val( 2p) 1.23741 -0.07135 76 C 10 px Ryd( 3p) 0.00210 0.73812 77 C 10 py Val( 2p) 1.10632 -0.04760 78 C 10 py Ryd( 3p) 0.00135 0.60408 79 C 10 pz Val( 2p) 1.22259 -0.06913 80 C 10 pz Ryd( 3p) 0.00129 0.66949 81 C 10 dxy Ryd( 3d) 0.00119 2.10243 82 C 10 dxz Ryd( 3d) 0.00057 1.95485 83 C 10 dyz Ryd( 3d) 0.00038 1.95252 84 C 10 dx2y2 Ryd( 3d) 0.00063 2.08492 85 C 10 dz2 Ryd( 3d) 0.00147 2.18562 86 H 11 s Val( 1s) 0.76932 0.10966 87 H 11 s Ryd( 2s) 0.00072 0.70937 88 H 12 s Val( 1s) 0.76830 0.10680 89 H 12 s Ryd( 2s) 0.00088 0.67632 90 H 13 s Val( 1s) 0.77607 0.10089 91 H 13 s Ryd( 2s) 0.00128 0.68410 92 H 14 s Val( 1s) 0.76525 0.11192 93 H 14 s Ryd( 2s) 0.00223 0.68314 94 H 15 s Val( 1s) 0.76866 0.10719 95 H 15 s Ryd( 2s) 0.00090 0.67426 96 H 16 s Val( 1s) 0.76991 0.10670 97 H 16 s Ryd( 2s) 0.00087 0.67830 98 H 17 s Val( 1s) 0.77552 0.10160 99 H 17 s Ryd( 2s) 0.00124 0.68391 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.67238 2.00000 4.66302 0.00937 6.67238 C 2 -0.25422 2.00000 4.24330 0.01093 6.25422 C 3 -0.45744 2.00000 4.44582 0.01162 6.45744 C 4 -0.67537 2.00000 4.66730 0.00808 6.67537 H 5 0.23359 0.00000 0.76562 0.00080 0.76641 H 6 0.22397 0.00000 0.77493 0.00109 0.77603 H 7 0.22472 0.00000 0.77443 0.00085 0.77528 H 8 0.22496 0.00000 0.77323 0.00182 0.77504 H 9 0.23045 0.00000 0.76806 0.00149 0.76955 C 10 -0.67711 2.00000 4.66764 0.00947 6.67711 H 11 0.22996 0.00000 0.76932 0.00072 0.77004 H 12 0.23082 0.00000 0.76830 0.00088 0.76918 H 13 0.22265 0.00000 0.77607 0.00128 0.77735 H 14 0.23252 0.00000 0.76525 0.00223 0.76748 H 15 0.23044 0.00000 0.76866 0.00090 0.76956 H 16 0.22922 0.00000 0.76991 0.00087 0.77078 H 17 0.22324 0.00000 0.77552 0.00124 0.77676 ==================================================================== * Total * 0.00000 9.99999 31.93638 0.06363 42.00000 Natural Population --------------------------------------------------------- Core 9.99999 ( 99.9999% of 10) Valence 31.93638 ( 99.8012% of 32) Natural Minimal Basis 41.93637 ( 99.8485% of 42) Natural Rydberg Basis 0.06363 ( 0.1515% of 42) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.56) C 2 [core]2s( 0.98)2p( 3.26)3p( 0.01) C 3 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 4 [core]2s( 1.10)2p( 3.56) H 5 1s( 0.77) H 6 1s( 0.77) H 7 1s( 0.77) H 8 1s( 0.77) H 9 1s( 0.77) C 10 [core]2s( 1.10)2p( 3.57) H 11 1s( 0.77) H 12 1s( 0.77) H 13 1s( 0.78) H 14 1s( 0.77) H 15 1s( 0.77) H 16 1s( 0.77) H 17 1s( 0.78) 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 41.79044 0.20956 5 16 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99999 (100.000% of 10) Valence Lewis 31.79046 ( 99.345% of 32) ================== ============================= Total Lewis 41.79044 ( 99.501% of 42) ----------------------------------------------------- Valence non-Lewis 0.16783 ( 0.400% of 42) Rydberg non-Lewis 0.04172 ( 0.099% of 42) ================== ============================= Total non-Lewis 0.20956 ( 0.499% 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 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.98407) BD ( 1) C 1- C 2 ( 49.53%) 0.7037* C 1 s( 29.19%)p 2.42( 70.76%)d 0.00( 0.05%) 0.0000 0.5402 -0.0052 -0.0039 0.6894 -0.0005 0.4484 0.0005 -0.1765 -0.0101 0.0172 -0.0064 -0.0042 0.0076 -0.0099 ( 50.47%) 0.7104* C 2 s( 25.98%)p 2.85( 73.97%)d 0.00( 0.05%) 0.0000 0.5096 -0.0078 -0.0010 -0.7043 -0.0047 -0.4579 -0.0037 0.1836 -0.0137 0.0166 -0.0073 -0.0046 0.0074 -0.0095 7. (1.99072) BD ( 1) C 1- H 15 ( 61.56%) 0.7846* C 1 s( 23.72%)p 3.21( 76.19%)d 0.00( 0.09%) 0.0000 0.4871 0.0001 0.0010 -0.7054 -0.0054 0.3502 -0.0134 -0.3760 0.0053 -0.0168 0.0176 -0.0091 0.0123 -0.0066 ( 38.44%) 0.6200* H 15 s(100.00%) 1.0000 0.0006 8. (1.99056) BD ( 1) C 1- H 16 ( 61.51%) 0.7843* C 1 s( 23.71%)p 3.21( 76.20%)d 0.00( 0.09%) 0.0000 0.4870 0.0003 0.0010 0.0800 -0.0153 -0.8212 0.0002 -0.2847 0.0038 -0.0048 -0.0018 0.0157 -0.0223 -0.0102 ( 38.49%) 0.6204* H 16 s(100.00%) 1.0000 0.0007 9. (1.99104) BD ( 1) C 1- H 17 ( 61.32%) 0.7831* C 1 s( 23.34%)p 3.28( 76.58%)d 0.00( 0.09%) 0.0000 0.4831 0.0031 0.0013 -0.1399 -0.0149 -0.0265 -0.0098 0.8632 -0.0018 0.0005 -0.0076 -0.0011 0.0007 0.0288 ( 38.68%) 0.6219* H 17 s(100.00%) 1.0000 0.0017 10. (1.97991) BD ( 1) C 2- C 3 ( 50.23%) 0.7088* C 2 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5146 -0.0038 -0.0010 0.6952 0.0004 -0.3546 -0.0076 0.3543 -0.0072 -0.0128 0.0129 -0.0067 0.0088 -0.0051 ( 49.77%) 0.7055* C 3 s( 28.01%)p 2.57( 71.94%)d 0.00( 0.05%) 0.0000 0.5292 -0.0043 -0.0022 -0.6729 -0.0025 0.3814 -0.0070 -0.3480 -0.0036 -0.0136 0.0125 -0.0070 0.0083 -0.0055 11. (1.98469) BD ( 1) C 2- C 10 ( 50.32%) 0.7094* C 2 s( 25.95%)p 2.85( 74.00%)d 0.00( 0.05%) 0.0000 0.5093 -0.0073 -0.0009 -0.0935 -0.0024 0.8147 0.0106 0.2594 -0.0103 -0.0043 -0.0016 0.0111 -0.0166 -0.0082 ( 49.68%) 0.7049* C 10 s( 29.07%)p 2.44( 70.87%)d 0.00( 0.05%) 0.0000 0.5392 -0.0049 -0.0039 0.1049 -0.0003 -0.7972 0.0010 -0.2493 -0.0098 -0.0046 -0.0012 0.0108 -0.0173 -0.0084 12. (1.97137) BD ( 1) C 2- H 14 ( 61.83%) 0.7863* C 2 s( 21.62%)p 3.62( 78.29%)d 0.00( 0.09%) 0.0000 0.4647 0.0159 0.0025 0.1053 -0.0058 0.0019 0.0003 -0.8784 0.0134 0.0000 -0.0061 0.0000 0.0004 0.0297 ( 38.17%) 0.6178* H 14 s(100.00%) 1.0000 0.0041 13. (1.99103) BD ( 1) C 3- C 4 ( 50.26%) 0.7089* C 3 s( 27.25%)p 2.67( 72.70%)d 0.00( 0.05%) 0.0000 0.5218 -0.0154 -0.0019 0.7356 0.0169 0.3645 -0.0066 -0.2296 0.0041 0.0142 -0.0091 -0.0044 0.0107 -0.0087 ( 49.74%) 0.7053* C 4 s( 28.83%)p 2.47( 71.12%)d 0.00( 0.05%) 0.0000 0.5368 -0.0096 -0.0029 -0.7378 0.0003 -0.3412 -0.0102 0.2241 0.0073 0.0136 -0.0088 -0.0043 0.0118 -0.0089 14. (1.98172) BD ( 1) C 3- H 8 ( 61.45%) 0.7839* C 3 s( 22.30%)p 3.48( 77.61%)d 0.00( 0.09%) 0.0000 0.4721 0.0086 0.0019 -0.0711 0.0066 0.0208 -0.0144 0.8777 -0.0047 -0.0001 -0.0045 0.0013 0.0005 0.0298 ( 38.55%) 0.6209* H 8 s(100.00%) 1.0000 0.0031 15. (1.98149) BD ( 1) C 3- H 9 ( 61.62%) 0.7850* C 3 s( 22.45%)p 3.45( 77.46%)d 0.00( 0.09%) 0.0000 0.4738 0.0075 0.0018 0.0118 0.0044 -0.8484 0.0056 -0.2333 0.0151 -0.0006 -0.0002 0.0136 -0.0240 -0.0119 ( 38.38%) 0.6195* H 9 s(100.00%) 1.0000 0.0021 16. (1.99000) BD ( 1) C 4- H 5 ( 61.67%) 0.7853* C 4 s( 23.79%)p 3.20( 76.13%)d 0.00( 0.09%) 0.0000 0.4877 0.0012 0.0009 0.6657 0.0031 -0.4504 0.0102 0.3393 -0.0071 -0.0199 0.0151 -0.0105 0.0077 -0.0080 ( 38.33%) 0.6191* H 5 s(100.00%) 1.0000 0.0003 17. (1.99113) BD ( 1) C 4- H 6 ( 61.33%) 0.7831* C 4 s( 23.53%)p 3.25( 76.38%)d 0.00( 0.09%) 0.0000 0.4851 0.0039 0.0009 0.0883 0.0145 0.0004 0.0040 -0.8693 0.0026 0.0003 -0.0048 0.0001 0.0005 0.0292 ( 38.67%) 0.6219* H 6 s(100.00%) 1.0000 0.0014 18. (1.99110) BD ( 1) C 4- H 7 ( 61.35%) 0.7833* C 4 s( 23.84%)p 3.19( 76.08%)d 0.00( 0.09%) 0.0000 0.4882 0.0032 0.0008 0.0583 0.0149 0.8243 -0.0008 0.2787 -0.0037 0.0033 0.0009 0.0155 -0.0226 -0.0104 ( 38.65%) 0.6217* H 7 s(100.00%) 1.0000 0.0009 19. (1.99037) BD ( 1) C 10- H 11 ( 61.54%) 0.7845* C 10 s( 23.94%)p 3.17( 75.98%)d 0.00( 0.09%) 0.0000 0.4892 -0.0004 0.0010 0.6841 -0.0098 0.4910 0.0110 -0.2249 0.0044 0.0226 -0.0105 -0.0074 0.0077 -0.0119 ( 38.46%) 0.6202* H 11 s(100.00%) 1.0000 0.0004 20. (1.99023) BD ( 1) C 10- H 12 ( 61.57%) 0.7847* C 10 s( 23.66%)p 3.22( 76.25%)d 0.00( 0.09%) 0.0000 0.4864 0.0005 0.0011 -0.7153 0.0066 0.3473 0.0122 -0.3606 0.0064 -0.0163 0.0176 -0.0082 0.0133 -0.0072 ( 38.43%) 0.6199* H 12 s(100.00%) 1.0000 0.0006 21. (1.99100) BD ( 1) C 10- H 13 ( 61.29%) 0.7829* C 10 s( 23.29%)p 3.29( 76.62%)d 0.00( 0.09%) 0.0000 0.4826 0.0031 0.0013 -0.0897 -0.0020 0.0424 0.0176 0.8695 0.0000 -0.0003 -0.0053 0.0019 -0.0001 0.0293 ( 38.71%) 0.6221* H 13 s(100.00%) 1.0000 0.0018 ---------------- non-Lewis ---------------------------------------------------- 22. (0.01281) BD*( 1) C 1- C 2 ( 50.47%) 0.7104* C 1 s( 29.19%)p 2.42( 70.76%)d 0.00( 0.05%) 0.0000 0.5402 -0.0052 -0.0039 0.6894 -0.0005 0.4484 0.0005 -0.1765 -0.0101 0.0172 -0.0064 -0.0042 0.0076 -0.0099 ( 49.53%) -0.7037* C 2 s( 25.98%)p 2.85( 73.97%)d 0.00( 0.05%) 0.0000 0.5096 -0.0078 -0.0010 -0.7043 -0.0047 -0.4579 -0.0037 0.1836 -0.0137 0.0166 -0.0073 -0.0046 0.0074 -0.0095 23. (0.00560) BD*( 1) C 1- H 15 ( 38.44%) 0.6200* C 1 s( 23.72%)p 3.21( 76.19%)d 0.00( 0.09%) 0.0000 -0.4871 -0.0001 -0.0010 0.7054 0.0054 -0.3502 0.0134 0.3760 -0.0053 0.0168 -0.0176 0.0091 -0.0123 0.0066 ( 61.56%) -0.7846* H 15 s(100.00%) -1.0000 -0.0006 24. (0.00599) BD*( 1) C 1- H 16 ( 38.49%) 0.6204* C 1 s( 23.71%)p 3.21( 76.20%)d 0.00( 0.09%) 0.0000 -0.4870 -0.0003 -0.0010 -0.0800 0.0153 0.8212 -0.0002 0.2847 -0.0038 0.0048 0.0018 -0.0157 0.0223 0.0102 ( 61.51%) -0.7843* H 16 s(100.00%) -1.0000 -0.0007 25. (0.00884) BD*( 1) C 1- H 17 ( 38.68%) 0.6219* C 1 s( 23.34%)p 3.28( 76.58%)d 0.00( 0.09%) 0.0000 -0.4831 -0.0031 -0.0013 0.1399 0.0149 0.0265 0.0098 -0.8632 0.0018 -0.0005 0.0076 0.0011 -0.0007 -0.0288 ( 61.32%) -0.7831* H 17 s(100.00%) -1.0000 -0.0017 26. (0.02233) BD*( 1) C 2- C 3 ( 49.77%) 0.7055* C 2 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5146 0.0038 0.0010 -0.6952 -0.0004 0.3546 0.0076 -0.3543 0.0072 0.0128 -0.0129 0.0067 -0.0088 0.0051 ( 50.23%) -0.7088* C 3 s( 28.01%)p 2.57( 71.94%)d 0.00( 0.05%) 0.0000 -0.5292 0.0043 0.0022 0.6729 0.0025 -0.3814 0.0070 0.3480 0.0036 0.0136 -0.0125 0.0070 -0.0083 0.0055 27. (0.01556) BD*( 1) C 2- C 10 ( 49.68%) 0.7049* C 2 s( 25.95%)p 2.85( 74.00%)d 0.00( 0.05%) 0.0000 -0.5093 0.0073 0.0009 0.0935 0.0024 -0.8147 -0.0106 -0.2594 0.0103 0.0043 0.0016 -0.0111 0.0166 0.0082 ( 50.32%) -0.7094* C 10 s( 29.07%)p 2.44( 70.87%)d 0.00( 0.05%) 0.0000 -0.5392 0.0049 0.0039 -0.1049 0.0003 0.7972 -0.0010 0.2493 0.0098 0.0046 0.0012 -0.0108 0.0173 0.0084 28. (0.02072) BD*( 1) C 2- H 14 ( 38.17%) 0.6178* C 2 s( 21.62%)p 3.62( 78.29%)d 0.00( 0.09%) 0.0000 -0.4647 -0.0159 -0.0025 -0.1053 0.0058 -0.0019 -0.0003 0.8784 -0.0134 0.0000 0.0061 0.0000 -0.0004 -0.0297 ( 61.83%) -0.7863* H 14 s(100.00%) -1.0000 -0.0041 29. (0.00697) BD*( 1) C 3- C 4 ( 49.74%) 0.7053* C 3 s( 27.25%)p 2.67( 72.70%)d 0.00( 0.05%) 0.0000 -0.5218 0.0154 0.0019 -0.7356 -0.0169 -0.3645 0.0066 0.2296 -0.0041 -0.0142 0.0091 0.0044 -0.0107 0.0087 ( 50.26%) -0.7089* C 4 s( 28.83%)p 2.47( 71.12%)d 0.00( 0.05%) 0.0000 -0.5368 0.0096 0.0029 0.7378 -0.0003 0.3412 0.0102 -0.2241 -0.0073 -0.0136 0.0088 0.0043 -0.0118 0.0089 30. (0.01522) BD*( 1) C 3- H 8 ( 38.55%) 0.6209* C 3 s( 22.30%)p 3.48( 77.61%)d 0.00( 0.09%) 0.0000 -0.4721 -0.0086 -0.0019 0.0711 -0.0066 -0.0208 0.0144 -0.8777 0.0047 0.0001 0.0045 -0.0013 -0.0005 -0.0298 ( 61.45%) -0.7839* H 8 s(100.00%) -1.0000 -0.0031 31. (0.01235) BD*( 1) C 3- H 9 ( 38.38%) 0.6195* C 3 s( 22.45%)p 3.45( 77.46%)d 0.00( 0.09%) 0.0000 -0.4738 -0.0075 -0.0018 -0.0118 -0.0044 0.8484 -0.0056 0.2333 -0.0151 0.0006 0.0002 -0.0136 0.0240 0.0119 ( 61.62%) -0.7850* H 9 s(100.00%) -1.0000 -0.0021 32. (0.00475) BD*( 1) C 4- H 5 ( 38.33%) 0.6191* C 4 s( 23.79%)p 3.20( 76.13%)d 0.00( 0.09%) 0.0000 -0.4877 -0.0012 -0.0009 -0.6657 -0.0031 0.4504 -0.0102 -0.3393 0.0071 0.0199 -0.0151 0.0105 -0.0077 0.0080 ( 61.67%) -0.7853* H 5 s(100.00%) -1.0000 -0.0003 33. (0.00806) BD*( 1) C 4- H 6 ( 38.67%) 0.6219* C 4 s( 23.53%)p 3.25( 76.38%)d 0.00( 0.09%) 0.0000 -0.4851 -0.0039 -0.0009 -0.0883 -0.0145 -0.0004 -0.0040 0.8693 -0.0026 -0.0003 0.0048 -0.0001 -0.0005 -0.0292 ( 61.33%) -0.7831* H 6 s(100.00%) -1.0000 -0.0014 34. (0.00802) BD*( 1) C 4- H 7 ( 38.65%) 0.6217* C 4 s( 23.84%)p 3.19( 76.08%)d 0.00( 0.09%) 0.0000 -0.4882 -0.0032 -0.0008 -0.0583 -0.0149 -0.8243 0.0008 -0.2787 0.0037 -0.0033 -0.0009 -0.0155 0.0226 0.0104 ( 61.35%) -0.7833* H 7 s(100.00%) -1.0000 -0.0009 35. (0.00611) BD*( 1) C 10- H 11 ( 38.46%) 0.6202* C 10 s( 23.94%)p 3.17( 75.98%)d 0.00( 0.09%) 0.0000 -0.4892 0.0004 -0.0010 -0.6841 0.0098 -0.4910 -0.0110 0.2249 -0.0044 -0.0226 0.0105 0.0074 -0.0077 0.0119 ( 61.54%) -0.7845* H 11 s(100.00%) -1.0000 -0.0004 36. (0.00565) BD*( 1) C 10- H 12 ( 38.43%) 0.6199* C 10 s( 23.66%)p 3.22( 76.25%)d 0.00( 0.09%) 0.0000 -0.4864 -0.0005 -0.0011 0.7153 -0.0066 -0.3473 -0.0122 0.3606 -0.0064 0.0163 -0.0176 0.0082 -0.0133 0.0072 ( 61.57%) -0.7847* H 12 s(100.00%) -1.0000 -0.0006 37. (0.00885) BD*( 1) C 10- H 13 ( 38.71%) 0.6221* C 10 s( 23.29%)p 3.29( 76.62%)d 0.00( 0.09%) 0.0000 -0.4826 -0.0031 -0.0013 0.0897 0.0020 -0.0424 -0.0176 -0.8695 0.0000 0.0003 0.0053 -0.0019 0.0001 -0.0293 ( 61.29%) -0.7829* H 13 s(100.00%) -1.0000 -0.0018 38. (0.00239) RY ( 1) C 1 s( 0.61%)p99.99( 88.64%)d17.61( 10.75%) 0.0000 -0.0008 0.0781 0.0017 0.0120 0.4615 -0.0164 -0.8198 -0.0009 -0.0287 -0.1132 0.0077 -0.0292 0.3051 0.0271 39. (0.00180) RY ( 2) C 1 s( 4.72%)p17.46( 82.44%)d 2.72( 12.84%) 0.0000 -0.0097 0.2171 0.0004 -0.0061 -0.3816 -0.0015 -0.1684 -0.0164 -0.8063 0.0257 -0.2447 -0.1298 -0.0234 0.2248 40. (0.00035) RY ( 3) C 1 s( 74.53%)p 0.20( 14.86%)d 0.14( 10.60%) 0.0000 -0.0042 0.8604 -0.0712 0.0051 -0.2663 0.0053 -0.0984 0.0041 0.2607 0.1564 0.1483 0.0787 0.0252 -0.2297 41. (0.00006) RY ( 4) C 1 s( 15.45%)p 5.33( 82.36%)d 0.14( 2.19%) 42. (0.00001) RY ( 5) C 1 s( 1.15%)p 4.06( 4.65%)d82.19( 94.20%) 43. (0.00001) RY ( 6) C 1 s( 0.89%)p 3.21( 2.84%)d99.99( 96.27%) 44. (0.00000) RY ( 7) C 1 s( 5.70%)p 0.68( 3.89%)d15.87( 90.41%) 45. (0.00000) RY ( 8) C 1 s( 23.25%)p 0.40( 9.19%)d 2.91( 67.56%) 46. (0.00000) RY ( 9) C 1 s( 46.19%)p 0.12( 5.43%)d 1.05( 48.38%) 47. (0.00000) RY (10) C 1 s( 27.55%)p 0.22( 5.98%)d 2.41( 66.47%) 48. (0.00325) RY ( 1) C 2 s( 8.30%)p 9.76( 81.08%)d 1.28( 10.62%) 0.0000 0.0050 0.2872 -0.0225 -0.0091 -0.4146 0.0010 -0.1374 0.0323 0.7867 -0.0543 -0.0308 -0.0114 -0.0301 0.3182 49. (0.00190) RY ( 2) C 2 s( 0.05%)p99.99( 89.38%)d99.99( 10.57%) 0.0000 0.0068 0.0177 0.0119 0.0018 0.5737 -0.0040 0.6585 0.0124 0.3618 0.1963 -0.1081 -0.0177 0.1724 0.1596 50. (0.00128) RY ( 3) C 2 s( 0.24%)p99.99( 89.94%)d40.40( 9.82%) 0.0000 0.0054 0.0487 0.0058 -0.0001 0.6295 0.0044 -0.6861 0.0044 0.1797 0.1632 -0.1590 0.1349 -0.1633 0.0374 51. (0.00035) RY ( 4) C 2 s( 0.65%)p 5.12( 3.35%)d99.99( 96.00%) 0.0000 -0.0003 0.0796 -0.0140 0.0110 -0.0832 -0.0111 0.1586 0.0010 -0.0339 0.5175 0.1201 -0.2268 -0.7913 -0.0119 52. (0.00031) RY ( 5) C 2 s( 0.20%)p12.83( 2.54%)d99.99( 97.26%) 0.0000 -0.0005 0.0338 -0.0290 0.0055 -0.1151 0.0107 -0.1045 -0.0001 -0.0337 0.6522 0.5176 0.3324 0.4053 0.0673 53. (0.00017) RY ( 6) C 2 s( 29.76%)p 0.05( 1.50%)d 2.31( 68.74%) 0.0000 0.0018 0.4764 -0.2658 0.0007 0.0510 0.0181 -0.1081 -0.0033 -0.0193 0.1539 -0.0296 -0.6623 0.3175 -0.3513 54. (0.00013) RY ( 7) C 2 s( 39.46%)p 0.07( 2.78%)d 1.46( 57.76%) 0.0000 0.0020 0.4938 -0.3883 0.0015 0.0104 -0.0142 0.1658 -0.0045 0.0018 -0.1168 -0.0738 0.6007 -0.1647 -0.4130 55. (0.00009) RY ( 8) C 2 s( 2.03%)p 4.12( 8.36%)d44.08( 89.60%) 56. (0.00002) RY ( 9) C 2 s( 76.05%)p 0.15( 11.39%)d 0.17( 12.56%) 57. (0.00000) RY (10) C 2 s( 43.22%)p 0.23( 9.94%)d 1.08( 46.83%) 58. (0.00353) RY ( 1) C 3 s( 0.44%)p99.99( 90.58%)d20.46( 8.98%) 0.0000 -0.0050 0.0656 -0.0080 0.0046 0.0616 -0.0218 -0.6914 -0.0202 -0.6504 0.0252 -0.0057 -0.0664 0.1774 0.2309 59. (0.00220) RY ( 2) C 3 s( 10.55%)p 7.53( 79.38%)d 0.95( 10.07%) 0.0000 -0.0014 0.3233 -0.0310 -0.0006 0.6865 0.0070 0.4353 -0.0077 -0.3647 -0.1151 0.0364 -0.0787 -0.2284 0.1666 60. (0.00083) RY ( 3) C 3 s( 1.18%)p60.13( 70.88%)d23.71( 27.95%) 0.0000 0.0140 0.1063 0.0169 0.0058 -0.6292 0.0079 0.3589 -0.0084 -0.4288 0.1792 -0.2947 -0.0673 -0.3318 0.2141 61. (0.00036) RY ( 4) C 3 s( 74.98%)p 0.10( 7.28%)d 0.24( 17.74%) 0.0000 0.0014 0.8544 -0.1406 0.0043 -0.1298 0.0140 -0.1624 -0.0015 0.1713 0.3062 0.1934 0.0336 -0.0323 -0.2099 62. (0.00019) RY ( 5) C 3 s( 10.00%)p 0.05( 0.47%)d 8.95( 89.53%) 0.0000 0.0021 0.2832 -0.1407 0.0045 -0.0659 -0.0033 0.0171 0.0021 -0.0024 -0.6018 -0.6155 -0.0531 0.3143 -0.2296 63. (0.00006) RY ( 6) C 3 s( 20.13%)p 0.68( 13.77%)d 3.28( 66.10%) 64. (0.00005) RY ( 7) C 3 s( 1.02%)p23.97( 24.39%)d73.29( 74.59%) 65. (0.00001) RY ( 8) C 3 s( 19.48%)p 0.03( 0.60%)d 4.10( 79.92%) 66. (0.00000) RY ( 9) C 3 s( 57.33%)p 0.08( 4.37%)d 0.67( 38.30%) 67. (0.00000) RY (10) C 3 s( 4.89%)p 1.76( 8.58%)d17.71( 86.53%) 68. (0.00188) RY ( 1) C 4 s( 1.88%)p46.28( 87.06%)d 5.88( 11.06%) 0.0000 -0.0088 0.1364 -0.0114 0.0131 0.5951 -0.0121 -0.4784 0.0118 0.5358 0.1341 -0.1632 -0.0617 -0.2062 0.1401 69. (0.00129) RY ( 2) C 4 s( 0.04%)p99.99( 78.99%)d99.99( 20.98%) 0.0000 -0.0009 0.0188 -0.0026 0.0031 0.0886 -0.0127 -0.6115 -0.0134 -0.6385 0.1912 0.2097 0.1068 -0.2229 -0.2611 70. (0.00015) RY ( 3) C 4 s( 78.18%)p 0.01( 0.53%)d 0.27( 21.30%) 0.0000 0.0018 0.8385 -0.2804 -0.0050 -0.0361 0.0061 -0.0603 -0.0031 0.0160 -0.0771 0.0589 0.0593 0.4090 -0.1811 71. (0.00010) RY ( 4) C 4 s( 3.63%)p26.10( 94.75%)d 0.45( 1.62%) 0.0000 -0.0126 0.0752 0.1746 -0.0158 0.7626 -0.0068 0.4715 0.0059 -0.3784 -0.0437 0.0329 0.0519 0.1020 0.0120 72. (0.00001) RY ( 5) C 4 s( 15.67%)p 0.68( 10.64%)d 4.70( 73.69%) 73. (0.00001) RY ( 6) C 4 s( 2.18%)p 1.43( 3.11%)d43.52( 94.71%) 74. (0.00000) RY ( 7) C 4 s( 13.67%)p 0.13( 1.84%)d 6.18( 84.49%) 75. (0.00000) RY ( 8) C 4 s( 9.75%)p 0.06( 0.61%)d 9.19( 89.64%) 76. (0.00000) RY ( 9) C 4 s( 74.46%)p 0.06( 4.48%)d 0.28( 21.06%) 77. (0.00000) RY (10) C 4 s( 0.57%)p32.36( 18.30%)d99.99( 81.13%) 78. (0.00080) RY ( 1) H 5 s(100.00%) -0.0003 1.0000 79. (0.00110) RY ( 1) H 6 s(100.00%) -0.0014 1.0000 80. (0.00085) RY ( 1) H 7 s(100.00%) -0.0009 1.0000 81. (0.00182) RY ( 1) H 8 s(100.00%) -0.0031 1.0000 82. (0.00149) RY ( 1) H 9 s(100.00%) -0.0021 1.0000 83. (0.00226) RY ( 1) C 10 s( 0.00%)p 1.00( 89.27%)d 0.12( 10.72%) 0.0000 -0.0007 -0.0003 0.0017 -0.0202 -0.9339 -0.0012 -0.0920 -0.0019 -0.1080 0.3206 -0.0070 0.0344 -0.0569 -0.0024 84. (0.00196) RY ( 2) C 10 s( 7.77%)p10.46( 81.26%)d 1.41( 10.98%) 0.0000 -0.0103 0.2785 0.0040 0.0015 0.0214 0.0061 0.5348 -0.0151 -0.7251 -0.0475 -0.0618 0.2157 0.0187 0.2383 85. (0.00040) RY ( 3) C 10 s( 65.05%)p 0.35( 22.70%)d 0.19( 12.26%) 0.0000 -0.0050 0.8047 -0.0539 0.0021 -0.0876 -0.0091 0.2798 0.0046 0.3753 -0.0584 0.0584 -0.1414 -0.1430 -0.2744 86. (0.00009) RY ( 4) C 10 s( 22.21%)p 3.41( 75.83%)d 0.09( 1.96%) 87. (0.00002) RY ( 5) C 10 s( 1.11%)p 8.70( 9.63%)d80.62( 89.26%) 88. (0.00001) RY ( 6) C 10 s( 3.05%)p 0.66( 2.01%)d31.10( 94.94%) 89. (0.00000) RY ( 7) C 10 s( 1.23%)p 3.47( 4.26%)d76.85( 94.51%) 90. (0.00000) RY ( 8) C 10 s( 4.22%)p 0.65( 2.73%)d22.06( 93.05%) 91. (0.00000) RY ( 9) C 10 s( 0.79%)p12.70( 9.98%)d99.99( 89.23%) 92. (0.00000) RY (10) C 10 s( 94.62%)p 0.03( 2.60%)d 0.03( 2.78%) 93. (0.00072) RY ( 1) H 11 s(100.00%) -0.0004 1.0000 94. (0.00088) RY ( 1) H 12 s(100.00%) -0.0006 1.0000 95. (0.00128) RY ( 1) H 13 s(100.00%) -0.0018 1.0000 96. (0.00224) RY ( 1) H 14 s(100.00%) -0.0041 1.0000 97. (0.00090) RY ( 1) H 15 s(100.00%) -0.0006 1.0000 98. (0.00087) RY ( 1) H 16 s(100.00%) -0.0007 1.0000 99. (0.00124) RY ( 1) H 17 s(100.00%) -0.0017 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 =============================================================================== 10. BD ( 1) C 2- C 3 66.3 332.1 -- -- -- 114.6 151.1 1.2 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 29. BD*( 1) C 3- C 4 2.19 0.90 0.040 6. BD ( 1) C 1- C 2 35. BD*( 1) C 10- H 11 1.68 0.96 0.036 6. BD ( 1) C 1- C 2 59. RY ( 2) C 3 1.26 1.48 0.038 6. BD ( 1) C 1- C 2 83. RY ( 1) C 10 0.71 1.42 0.028 7. BD ( 1) C 1- H 15 26. BD*( 1) C 2- C 3 2.72 0.85 0.043 8. BD ( 1) C 1- H 16 27. BD*( 1) C 2- C 10 2.80 0.85 0.043 9. BD ( 1) C 1- H 17 28. BD*( 1) C 2- H 14 2.37 0.91 0.042 9. BD ( 1) C 1- H 17 49. RY ( 2) C 2 0.62 1.42 0.026 10. BD ( 1) C 2- C 3 23. BD*( 1) C 1- H 15 1.46 0.95 0.033 10. BD ( 1) C 2- C 3 32. BD*( 1) C 4- H 5 1.22 0.96 0.031 10. BD ( 1) C 2- C 3 36. BD*( 1) C 10- H 12 1.48 0.95 0.034 10. BD ( 1) C 2- C 3 38. RY ( 1) C 1 0.57 1.42 0.025 10. BD ( 1) C 2- C 3 39. RY ( 2) C 1 0.51 1.45 0.024 10. BD ( 1) C 2- C 3 68. RY ( 1) C 4 0.97 1.42 0.033 10. BD ( 1) C 2- C 3 83. RY ( 1) C 10 0.63 1.41 0.027 11. BD ( 1) C 2- C 10 24. BD*( 1) C 1- H 16 1.60 0.96 0.035 11. BD ( 1) C 2- C 10 31. BD*( 1) C 3- H 9 1.41 0.96 0.033 11. BD ( 1) C 2- C 10 38. RY ( 1) C 1 0.89 1.42 0.032 11. BD ( 1) C 2- C 10 58. RY ( 1) C 3 1.14 1.56 0.038 12. BD ( 1) C 2- H 14 25. BD*( 1) C 1- H 17 2.76 0.90 0.044 12. BD ( 1) C 2- H 14 30. BD*( 1) C 3- H 8 2.65 0.90 0.044 12. BD ( 1) C 2- H 14 37. BD*( 1) C 10- H 13 2.75 0.90 0.044 13. BD ( 1) C 3- C 4 22. BD*( 1) C 1- C 2 1.71 0.90 0.035 13. BD ( 1) C 3- C 4 48. RY ( 1) C 2 0.79 1.65 0.032 14. BD ( 1) C 3- H 8 28. BD*( 1) C 2- H 14 2.48 0.91 0.042 14. BD ( 1) C 3- H 8 33. BD*( 1) C 4- H 6 2.62 0.90 0.043 15. BD ( 1) C 3- H 9 27. BD*( 1) C 2- C 10 3.24 0.84 0.047 15. BD ( 1) C 3- H 9 34. BD*( 1) C 4- H 7 2.77 0.91 0.045 15. BD ( 1) C 3- H 9 49. RY ( 2) C 2 0.55 1.42 0.025 15. BD ( 1) C 3- H 9 69. RY ( 2) C 4 0.60 1.45 0.026 16. BD ( 1) C 4- H 5 26. BD*( 1) C 2- C 3 3.11 0.85 0.046 16. BD ( 1) C 4- H 5 60. RY ( 3) C 3 0.53 1.56 0.026 17. BD ( 1) C 4- H 6 30. BD*( 1) C 3- H 8 2.48 0.91 0.042 18. BD ( 1) C 4- H 7 31. BD*( 1) C 3- H 9 2.27 0.92 0.041 18. BD ( 1) C 4- H 7 58. RY ( 1) C 3 0.66 1.52 0.028 19. BD ( 1) C 10- H 11 22. BD*( 1) C 1- C 2 2.68 0.85 0.043 20. BD ( 1) C 10- H 12 26. BD*( 1) C 2- C 3 3.00 0.85 0.045 21. BD ( 1) C 10- H 13 28. BD*( 1) C 2- H 14 2.39 0.91 0.042 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H12) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.16813 2. CR ( 1) C 2 2.00000 -10.18288 3. CR ( 1) C 3 2.00000 -10.17479 4. CR ( 1) C 4 2.00000 -10.16986 5. CR ( 1) C 10 2.00000 -10.16802 6. BD ( 1) C 1- C 2 1.98407 -0.49542 29(v),35(v),59(v),83(v) 7. BD ( 1) C 1- H 15 1.99072 -0.45379 26(v) 8. BD ( 1) C 1- H 16 1.99056 -0.45381 27(v) 9. BD ( 1) C 1- H 17 1.99104 -0.45301 28(v),49(v) 10. BD ( 1) C 2- C 3 1.97991 -0.49197 36(v),23(v),32(v),68(v) 83(v),38(v),39(v) 11. BD ( 1) C 2- C 10 1.98469 -0.49585 24(v),31(v),58(v),38(v) 12. BD ( 1) C 2- H 14 1.97137 -0.44117 25(v),37(v),30(v) 13. BD ( 1) C 3- C 4 1.99103 -0.50048 22(v),48(v) 14. BD ( 1) C 3- H 8 1.98172 -0.44619 33(v),28(v) 15. BD ( 1) C 3- H 9 1.98149 -0.44574 27(v),34(v),69(v),49(v) 16. BD ( 1) C 4- H 5 1.99000 -0.45414 26(v),60(v) 17. BD ( 1) C 4- H 6 1.99113 -0.45405 30(v) 18. BD ( 1) C 4- H 7 1.99110 -0.45537 31(v),58(v) 19. BD ( 1) C 10- H 11 1.99037 -0.45491 22(v) 20. BD ( 1) C 10- H 12 1.99023 -0.45340 26(v) 21. BD ( 1) C 10- H 13 1.99100 -0.45295 28(v) ------ non-Lewis ---------------------------------- 22. BD*( 1) C 1- C 2 0.01281 0.39589 23. BD*( 1) C 1- H 15 0.00560 0.46267 24. BD*( 1) C 1- H 16 0.00599 0.46241 25. BD*( 1) C 1- H 17 0.00884 0.45548 26. BD*( 1) C 2- C 3 0.02233 0.39535 27. BD*( 1) C 2- C 10 0.01556 0.39388 28. BD*( 1) C 2- H 14 0.02072 0.46104 29. BD*( 1) C 3- C 4 0.00697 0.40220 30. BD*( 1) C 3- H 8 0.01522 0.45573 31. BD*( 1) C 3- H 9 0.01235 0.46111 32. BD*( 1) C 4- H 5 0.00475 0.46399 33. BD*( 1) C 4- H 6 0.00806 0.45792 34. BD*( 1) C 4- H 7 0.00802 0.46333 35. BD*( 1) C 10- H 11 0.00611 0.46729 36. BD*( 1) C 10- H 12 0.00565 0.46223 37. BD*( 1) C 10- H 13 0.00885 0.45470 38. RY ( 1) C 1 0.00239 0.92544 39. RY ( 2) C 1 0.00180 0.96113 40. RY ( 3) C 1 0.00035 1.43830 41. RY ( 4) C 1 0.00006 0.90487 42. RY ( 5) C 1 0.00001 1.81884 43. RY ( 6) C 1 0.00001 1.83408 44. RY ( 7) C 1 0.00000 2.08247 45. RY ( 8) C 1 0.00000 2.37001 46. RY ( 9) C 1 0.00000 2.98080 47. RY (10) C 1 0.00000 2.52569 48. RY ( 1) C 2 0.00325 1.15268 49. RY ( 2) C 2 0.00190 0.97032 50. RY ( 3) C 2 0.00128 0.90191 51. RY ( 4) C 2 0.00035 2.00351 52. RY ( 5) C 2 0.00031 1.97552 53. RY ( 6) C 2 0.00017 2.27893 54. RY ( 7) C 2 0.00013 2.44831 55. RY ( 8) C 2 0.00009 2.01408 56. RY ( 9) C 2 0.00002 2.15394 57. RY (10) C 2 0.00000 2.99793 58. RY ( 1) C 3 0.00353 1.06635 59. RY ( 2) C 3 0.00220 0.98095 60. RY ( 3) C 3 0.00083 1.10305 61. RY ( 4) C 3 0.00036 1.62589 62. RY ( 5) C 3 0.00019 1.95185 63. RY ( 6) C 3 0.00006 2.24000 64. RY ( 7) C 3 0.00005 1.78876 65. RY ( 8) C 3 0.00001 2.30040 66. RY ( 9) C 3 0.00000 3.31921 67. RY (10) C 3 0.00000 2.05393 68. RY ( 1) C 4 0.00188 0.92377 69. RY ( 2) C 4 0.00129 1.00433 70. RY ( 3) C 4 0.00015 1.76181 71. RY ( 4) C 4 0.00010 0.68401 72. RY ( 5) C 4 0.00001 1.73818 73. RY ( 6) C 4 0.00001 1.95833 74. RY ( 7) C 4 0.00000 2.08234 75. RY ( 8) C 4 0.00000 2.20741 76. RY ( 9) C 4 0.00000 3.50485 77. RY (10) C 4 0.00000 1.85387 78. RY ( 1) H 5 0.00080 0.66249 79. RY ( 1) H 6 0.00110 0.67594 80. RY ( 1) H 7 0.00085 0.70821 81. RY ( 1) H 8 0.00182 0.68633 82. RY ( 1) H 9 0.00149 0.68696 83. RY ( 1) C 10 0.00226 0.92268 84. RY ( 2) C 10 0.00196 0.94974 85. RY ( 3) C 10 0.00040 1.34993 86. RY ( 4) C 10 0.00009 0.92581 87. RY ( 5) C 10 0.00002 1.80885 88. RY ( 6) C 10 0.00001 1.92144 89. RY ( 7) C 10 0.00000 1.95836 90. RY ( 8) C 10 0.00000 2.07717 91. RY ( 9) C 10 0.00000 1.98399 92. RY (10) C 10 0.00000 3.92438 93. RY ( 1) H 11 0.00072 0.70915 94. RY ( 1) H 12 0.00088 0.67595 95. RY ( 1) H 13 0.00128 0.68308 96. RY ( 1) H 14 0.00224 0.68071 97. RY ( 1) H 15 0.00090 0.67389 98. RY ( 1) H 16 0.00087 0.67791 99. RY ( 1) H 17 0.00124 0.68291 ------------------------------- Total Lewis 41.79044 ( 99.5011%) Valence non-Lewis 0.16783 ( 0.3996%) Rydberg non-Lewis 0.04172 ( 0.0993%) ------------------------------- 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 10 S 2 14 S 3 4 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 S 10 11 S 10 12 S 10 13 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*=0.20956, f(w)=0.84396 converged after 14 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.20956 0.00748 0.84396 0.89689 0.89689 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 1 0 0 0 1 0 0 0 3. C 0 1 0 1 0 0 0 1 1 0 0 0 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. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10. C 0 1 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 11. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 1 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* 90.64 2 0.49 C 1- C 2, ( C 1- H 17), ( C 2- H 14), H 17 3 0.49 C 2- C 10, ( C 2- H 14), ( C 10- H 13), H 13 4 0.48 C 3- C 4, ( C 3- H 8), ( C 4- H 6), H 6 5 0.46 C 3- C 4, ( C 3- H 9), ( C 4- H 7), H 7 6 0.42 C 1- C 2, ( C 1- H 16), ( C 2- C 10), C 10 7 0.42 ( C 2- C 3), C 3- C 4, ( C 4- H 5), C 2 8 0.41 C 2- C 3, ( C 2- C 10), ( C 3- H 9), C 10 9 0.41 C 2- C 3, ( C 2- H 14), ( C 3- H 8), H 8 10 0.40 ( C 2- C 3), C 2- C 10, ( C 10- H 12), C 3 11 0.40 C 3- C 4, ( C 3- H 8), ( C 4- H 6), H 8 12 0.40 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 13 0.39 ( C 1- C 2), C 2- C 10, ( C 10- H 11), C 1 14 0.38 C 1- C 2, ( C 1- H 15), ( C 2- C 3), C 3 15 0.37 C 2- C 10, ( C 2- H 14), ( C 10- H 13), H 14 16 0.37 C 1- C 2, ( C 1- H 17), ( C 2- H 14), H 14 17 0.37 C 2- C 3, ( C 2- H 14), ( C 3- H 8), H 14 18 0.37 C 1- C 2, ( C 1- H 16), ( C 2- C 10), H 16 19 0.36 C 3- C 4, ( C 3- H 9), ( C 4- H 7), H 9 20 0.35 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 21 0.35 ( C 1- C 2), C 2- C 10, ( C 10- H 11), H 11 22 0.33 ( C 2- C 3), C 2- C 10, ( C 10- H 12), H 12 23 0.33 C 1- C 2, ( C 1- H 15), ( C 2- C 3), H 15 24 0.33 C 2- C 3, ( C 2- C 10), ( C 3- H 9), H 9 25 0.29 ( C 2- C 3), C 3- C 4, ( C 4- H 5), H 5 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0074 1.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0327 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0087 0.0042 1.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9759 --- 0.9740 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0327 --- 0.0271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0011 0.0078 1.0166 0.0000 0.0000 0.0000 0.9835 0.9844 c 0.0000 0.9740 --- 0.9875 0.0000 0.0000 0.0000 0.7582 0.7555 i 0.0000 0.0271 --- 0.0291 0.0000 0.0000 0.0000 0.2253 0.2288 4. C t 0.0000 0.0000 1.0166 0.0040 0.9929 0.9913 0.9917 0.0000 0.0000 c 0.0000 0.0000 0.9875 --- 0.7611 0.7667 0.7666 0.0000 0.0000 i 0.0000 0.0000 0.0291 --- 0.2318 0.2246 0.2252 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9929 0.0029 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7611 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2318 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.9913 0.0000 0.0048 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7667 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2246 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9917 0.0000 0.0000 0.0046 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7666 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2252 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.9835 0.0000 0.0000 0.0000 0.0000 0.0081 0.0000 c 0.0000 0.0000 0.7582 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.2253 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.9844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 c 0.0000 0.0000 0.7555 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.2288 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. C t 0.0000 1.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2245 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 0.9929 0.9921 0.9914 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7633 0.7638 0.7669 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2296 0.2283 0.2245 2. C t 1.0081 0.0000 0.0000 0.0000 0.9751 0.0000 0.0000 0.0000 c 0.9786 0.0000 0.0000 0.0000 0.7443 0.0000 0.0000 0.0000 i 0.0295 0.0000 0.0000 0.0000 0.2307 0.0000 0.0000 0.0000 3. 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 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. 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 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. C t 0.0083 0.9926 0.9926 0.9914 0.0000 0.0000 0.0000 0.0000 c --- 0.7636 0.7629 0.7675 0.0000 0.0000 0.0000 0.0000 i --- 0.2290 0.2297 0.2239 0.0000 0.0000 0.0000 0.0000 11. H t 0.9926 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7636 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2290 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9926 0.0000 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7629 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2297 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9914 0.0000 0.0000 0.0049 0.0000 0.0000 0.0000 0.0000 c 0.7675 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.2239 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0111 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 0.0033 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 0.0037 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 0.0049 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 3.9852 3.2700 0.7152 2. C 3.9929 3.6729 0.3200 3. C 3.9856 3.4753 0.5103 4. C 3.9925 3.2818 0.7107 5. H 0.9929 0.7611 0.2318 6. H 0.9913 0.7667 0.2246 7. H 0.9917 0.7666 0.2252 8. H 0.9835 0.7582 0.2253 9. H 0.9844 0.7555 0.2288 10. C 3.9847 3.2726 0.7122 11. H 0.9926 0.7636 0.2290 12. H 0.9926 0.7629 0.2297 13. H 0.9914 0.7675 0.2239 14. H 0.9751 0.7443 0.2307 15. H 0.9929 0.7633 0.2296 16. H 0.9921 0.7638 0.2283 17. H 0.9914 0.7669 0.2245 $NRTSTR STR ! Wgt = 90.64% BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 S 2 10 S 2 14 S 3 4 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 S 10 11 S 10 12 S 10 13 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-13362/114319/Gau-25746.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H12 anti 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= -197.771116110 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 anti 2-methylbutane\\0,1\C\C,1,1.536003117\C,2,1.54171569,1,110. 5392937\C,3,1.532956222,2,115.0066196,1,172.3662652,0\H,4,1.096084265, 3,110.9289447,2,-176.1746749,0\H,4,1.09740855,3,111.1178942,2,-56.5774 4002,0\H,4,1.095598735,3,112.0734423,2,63.85913014,0\H,3,1.100456233,2 ,108.8286519,1,-64.38180593,0\H,3,1.099132247,2,108.4120408,1,50.42900 086,0\C,2,1.536256521,1,110.4814005,3,-125.175241,0\H,10,1.095329743,2 ,112.1732116,1,-175.7356476,0\H,10,1.096570562,2,110.9381039,1,-55.522 44086,0\H,10,1.098324261,2,110.7739735,1,63.84397133,0\H,2,1.101558512 ,1,107.7866452,3,117.2257769,0\H,1,1.096569255,2,111.3441345,3,-177.71 89297,0\H,1,1.096672215,2,111.4260347,3,-57.29344569,0\H,1,1.098126202 ,2,110.8843951,3,62.56725769,0\\Version=EM64L-G09RevD.01\State=1-A\HF= -197.7711161\RMSD=4.220e-09\Dipole=0.0024242,0.0222911,0.007853\Quadru pole=0.1362132,0.2164792,-0.3526924,-0.13998,-0.0242062,-0.004398\PG=C 01 [X(C5H12)]\\@ THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 16.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 26 05:38:58 2017.