Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/114324/Gau-26006.inp" -scrdir="/scratch/webmo-13362/114324/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26007. 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; ----------------- C6H10 3-hexyne C2 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C -1.0263 -1.13187 -0.19493 C -2.41286 -0.65741 -0.19799 C -3.54828 -0.2377 -0.19797 C -4.93483 0.23676 -0.19488 C -5.96113 -0.89513 -0.00004 H -6.98006 -0.49223 -0.00363 H -5.88054 -1.63611 -0.80181 H -5.7972 -1.40986 0.95209 H -5.06377 0.98553 0.59925 H -5.14537 0.76065 -1.13782 H -0.81576 -1.65569 -1.13791 H -0.89736 -1.8807 0.59915 H 1.01893 -0.4029 -0.00362 H -0.08059 0.74105 -0.80171 H -0.16394 0.51467 0.95217 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 -1.026304 -1.131874 -0.194925 3 6 0 -2.412855 -0.657411 -0.197985 4 6 0 -3.548275 -0.237699 -0.197970 5 6 0 -4.934826 0.236763 -0.194877 6 6 0 -5.961130 -0.895125 -0.000038 7 1 0 -6.980059 -0.492226 -0.003631 8 1 0 -5.880539 -1.636111 -0.801806 9 1 0 -5.797196 -1.409861 0.952093 10 1 0 -5.063770 0.985530 0.599249 11 1 0 -5.145373 0.760645 -1.137818 12 1 0 -0.815756 -1.655685 -1.137905 13 1 0 -0.897361 -1.880699 0.599146 14 1 0 1.018929 -0.402898 -0.003622 15 1 0 -0.080590 0.741046 -0.801714 16 1 0 -0.163935 0.514666 0.952169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540271 0.000000 3 C 2.508636 1.465486 0.000000 4 C 3.561734 2.675798 1.210511 0.000000 5 C 4.944344 4.141221 2.675798 1.465485 0.000000 6 C 6.027961 4.944344 3.561734 2.508636 1.540270 7 H 6.997394 5.991072 4.574321 3.446693 2.179674 8 H 6.156337 4.917942 3.653394 2.785611 2.184123 9 H 6.041661 4.914706 3.652756 2.784646 2.184169 10 H 5.193470 4.627661 3.219035 2.104417 1.099052 11 H 5.324291 4.630055 3.218823 2.104929 1.099054 12 H 2.168312 1.099054 2.104929 3.218823 4.630054 13 H 2.168239 1.099051 2.104418 3.219035 4.627660 14 H 1.095699 2.179674 3.446693 4.574321 5.991072 15 H 1.094710 2.184124 2.785611 3.653394 4.917943 16 H 1.094706 2.184170 2.784647 3.652756 4.914707 6 7 8 9 10 6 C 0.000000 7 H 1.095699 0.000000 8 H 1.094709 1.776091 0.000000 9 H 1.094706 1.776127 1.770395 0.000000 10 H 2.168240 2.493871 3.082705 2.529884 0.000000 11 H 2.168312 2.494421 2.529390 3.082807 1.753463 12 H 5.324290 6.374860 5.075960 5.407704 5.295219 13 H 5.193470 6.268206 5.182138 4.935042 5.057097 14 H 6.997394 7.999487 7.054117 6.956071 6.268207 15 H 6.156337 7.054117 6.268196 6.354669 5.182138 16 H 6.041662 6.956072 6.354670 5.952935 4.935043 11 12 13 14 15 11 H 0.000000 12 H 4.958249 0.000000 13 H 5.295219 1.753464 0.000000 14 H 6.374861 2.494422 2.493871 0.000000 15 H 5.075961 2.529390 3.082705 1.776091 0.000000 16 H 5.407705 3.082808 2.529884 1.776127 1.770395 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.980565 0.447558 0.119535 2 6 0 1.954261 -0.684316 -0.075390 3 6 0 0.567710 -0.209853 -0.078450 4 6 0 -0.567710 0.209859 -0.078435 5 6 0 -1.954261 0.684321 -0.075342 6 6 0 -2.980565 -0.447567 0.119497 7 1 0 -3.999494 -0.044668 0.115904 8 1 0 -2.899974 -1.188553 -0.682271 9 1 0 -2.816631 -0.962303 1.071628 10 1 0 -2.083205 1.433088 0.718784 11 1 0 -2.164808 1.208203 -1.018283 12 1 0 2.164809 -1.208127 -1.018370 13 1 0 2.083204 -1.433141 0.718681 14 1 0 3.999494 0.044660 0.115913 15 1 0 2.899975 1.188604 -0.682179 16 1 0 2.816630 0.962224 1.071704 --------------------------------------------------------------------- Rotational constants (GHZ): 14.0641201 1.2539644 1.1894456 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 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 **** There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 205.6829660568 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.24D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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=19626819. 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) = -234.606054150 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20258 -10.20258 -10.17864 -10.17864 -10.16680 Alpha occ. eigenvalues -- -10.16449 -0.79343 -0.77541 -0.70184 -0.64266 Alpha occ. eigenvalues -- -0.61401 -0.48381 -0.45284 -0.45100 -0.44655 Alpha occ. eigenvalues -- -0.39743 -0.38196 -0.36914 -0.36185 -0.36002 Alpha occ. eigenvalues -- -0.35405 -0.24038 -0.23859 Alpha virt. eigenvalues -- 0.05870 0.06914 0.10878 0.12242 0.15344 Alpha virt. eigenvalues -- 0.15437 0.15583 0.16277 0.17262 0.17878 Alpha virt. eigenvalues -- 0.19527 0.21482 0.22716 0.24518 0.25864 Alpha virt. eigenvalues -- 0.29267 0.42720 0.45956 0.52272 0.53117 Alpha virt. eigenvalues -- 0.55299 0.55666 0.55950 0.58707 0.60244 Alpha virt. eigenvalues -- 0.63764 0.67383 0.70024 0.75108 0.77848 Alpha virt. eigenvalues -- 0.78254 0.82131 0.83054 0.86101 0.88269 Alpha virt. eigenvalues -- 0.88571 0.88996 0.89701 0.90603 0.92003 Alpha virt. eigenvalues -- 0.94720 0.96993 0.98698 1.01579 1.02463 Alpha virt. eigenvalues -- 1.11747 1.25098 1.31654 1.36609 1.41336 Alpha virt. eigenvalues -- 1.54518 1.55734 1.57150 1.61093 1.61168 Alpha virt. eigenvalues -- 1.68895 1.69029 1.71246 1.84665 1.87601 Alpha virt. eigenvalues -- 1.90363 1.93549 1.96217 1.97779 2.02414 Alpha virt. eigenvalues -- 2.07205 2.09130 2.11642 2.25026 2.27995 Alpha virt. eigenvalues -- 2.28956 2.32297 2.32327 2.34188 2.41853 Alpha virt. eigenvalues -- 2.50407 2.60231 2.78364 2.87203 2.96537 Alpha virt. eigenvalues -- 3.51030 4.11455 4.15169 4.26806 4.32890 Alpha virt. eigenvalues -- 4.57508 4.81385 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.20258 -10.20258 -10.17864 -10.17864 -10.16680 1 1 C 1S 0.00311 0.00264 0.95544 -0.27018 0.00014 2 2S -0.00004 -0.00003 0.04801 -0.01358 -0.00017 3 2PX -0.00004 -0.00004 -0.00008 0.00001 0.00010 4 2PY 0.00004 0.00003 -0.00007 0.00002 -0.00002 5 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 6 3S 0.00378 0.00330 -0.01596 0.00457 0.00049 7 3PX -0.00111 -0.00094 0.00065 -0.00016 -0.00069 8 3PY -0.00127 -0.00112 0.00056 -0.00021 -0.00006 9 3PZ -0.00021 -0.00019 0.00010 -0.00005 -0.00003 10 4XX -0.00018 -0.00016 -0.00881 0.00249 0.00000 11 4YY -0.00025 -0.00021 -0.00883 0.00250 -0.00001 12 4ZZ -0.00007 -0.00006 -0.00875 0.00247 -0.00004 13 4XY -0.00009 -0.00007 -0.00006 0.00002 0.00006 14 4XZ -0.00002 -0.00001 -0.00001 0.00000 0.00001 15 4YZ -0.00003 -0.00003 -0.00001 0.00001 0.00001 16 2 C 1S 0.75613 0.64381 -0.00411 0.00116 -0.00315 17 2S 0.03831 0.03269 -0.00027 0.00008 0.00001 18 2PX -0.00022 -0.00013 -0.00004 0.00001 0.00053 19 2PY 0.00010 0.00007 -0.00012 0.00005 -0.00022 20 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 21 3S -0.01860 -0.01553 0.00240 -0.00022 0.00046 22 3PX 0.00179 0.00140 0.00201 -0.00082 -0.00064 23 3PY -0.00138 -0.00125 0.00111 -0.00037 0.00005 24 3PZ -0.00012 -0.00008 0.00025 -0.00005 -0.00005 25 4XX -0.00667 -0.00578 -0.00023 0.00006 -0.00065 26 4YY -0.00675 -0.00577 -0.00023 0.00006 -0.00015 27 4ZZ -0.00667 -0.00567 -0.00003 0.00002 -0.00002 28 4XY -0.00007 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108 2S 0.31802 109 16 H 1S 0.52600 110 2S 0.31814 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077420 0.353718 -0.038660 -0.001026 -0.000061 -0.000002 2 C 0.353718 5.110644 0.393979 -0.108980 0.002684 -0.000061 3 C -0.038660 0.393979 5.118363 0.660440 -0.108980 -0.001026 4 C -0.001026 -0.108980 0.660440 5.118363 0.393979 -0.038660 5 C -0.000061 0.002684 -0.108980 0.393979 5.110645 0.353719 6 C -0.000002 -0.000061 -0.001026 -0.038660 0.353719 5.077419 7 H 0.000000 0.000002 0.000187 0.005264 -0.029920 0.362242 8 H 0.000000 -0.000015 -0.000378 -0.002763 -0.031116 0.378538 9 H 0.000000 -0.000021 -0.000443 -0.002720 -0.031030 0.378403 10 H 0.000012 0.000004 0.000429 -0.032026 0.364790 -0.038213 11 H 0.000004 -0.000029 -0.000125 -0.031972 0.365179 -0.038445 12 H -0.038445 0.365179 -0.031972 -0.000125 -0.000029 0.000004 13 H -0.038213 0.364790 -0.032026 0.000429 0.000004 0.000012 14 H 0.362242 -0.029920 0.005264 0.000187 0.000002 0.000000 15 H 0.378538 -0.031116 -0.002763 -0.000378 -0.000015 0.000000 16 H 0.378403 -0.031030 -0.002720 -0.000443 -0.000021 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000012 0.000004 -0.038445 2 C 0.000002 -0.000015 -0.000021 0.000004 -0.000029 0.365179 3 C 0.000187 -0.000378 -0.000443 0.000429 -0.000125 -0.031972 4 C 0.005264 -0.002763 -0.002720 -0.032026 -0.031972 -0.000125 5 C -0.029920 -0.031116 -0.031030 0.364790 0.365179 -0.000029 6 C 0.362242 0.378538 0.378403 -0.038213 -0.038445 0.000004 7 H 0.581517 -0.029300 -0.029279 -0.002301 -0.002249 0.000000 8 H -0.029300 0.559322 -0.030644 0.005008 -0.004631 -0.000005 9 H -0.029279 -0.030644 0.559488 -0.004616 0.005014 0.000002 10 H -0.002301 0.005008 -0.004616 0.582073 -0.039016 -0.000008 11 H -0.002249 -0.004631 0.005014 -0.039016 0.582480 0.000019 12 H 0.000000 -0.000005 0.000002 -0.000008 0.000019 0.582480 13 H 0.000000 0.000002 -0.000008 0.000007 -0.000008 -0.039016 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.002249 15 H 0.000000 0.000000 0.000000 0.000002 -0.000005 -0.004631 16 H 0.000000 0.000000 0.000000 -0.000008 0.000002 0.005014 13 14 15 16 1 C -0.038213 0.362242 0.378538 0.378403 2 C 0.364790 -0.029920 -0.031116 -0.031030 3 C -0.032026 0.005264 -0.002763 -0.002720 4 C 0.000429 0.000187 -0.000378 -0.000443 5 C 0.000004 0.000002 -0.000015 -0.000021 6 C 0.000012 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000002 0.000000 0.000000 0.000000 9 H -0.000008 0.000000 0.000000 0.000000 10 H 0.000007 0.000000 0.000002 -0.000008 11 H -0.000008 0.000000 -0.000005 0.000002 12 H -0.039016 -0.002249 -0.004631 0.005014 13 H 0.582073 -0.002301 0.005008 -0.004616 14 H -0.002301 0.581517 -0.029300 -0.029279 15 H 0.005008 -0.029300 0.559323 -0.030644 16 H -0.004616 -0.029279 -0.030644 0.559488 Mulliken charges: 1 1 C -0.433929 2 C -0.389829 3 C 0.040433 4 C 0.040433 5 C -0.389829 6 C -0.433929 7 H 0.143839 8 H 0.155984 9 H 0.155855 10 H 0.163864 11 H 0.163783 12 H 0.163783 13 H 0.163864 14 H 0.143839 15 H 0.155983 16 H 0.155855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021749 2 C -0.062181 3 C 0.040433 4 C 0.040433 5 C -0.062182 6 C 0.021749 Electronic spatial extent (au): = 1030.7498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0191 Tot= 0.0191 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1488 YY= -37.7598 ZZ= -37.9850 XY= -1.9415 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1491 YY= -1.4620 ZZ= -1.6871 XY= -1.9415 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.1767 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6435 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0607 XYZ= -0.0264 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1189.9924 YYYY= -135.6400 ZZZZ= -67.4092 XXXY= -14.8623 XXXZ= -0.0010 YYYX= -3.6208 YYYZ= -0.0016 ZZZX= -0.0005 ZZZY= -0.0009 XXYY= -222.1850 XXZZ= -210.5674 YYZZ= -30.6739 XXYZ= -0.0004 YYXZ= -0.0002 ZZXY= -0.8569 N-N= 2.056829660568D+02 E-N=-9.533953367346D+02 KE= 2.322254410198D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.202582 15.885835 2 O -10.202582 15.885765 3 O -10.178639 15.882417 4 O -10.178639 15.882409 5 O -10.166801 15.860566 6 O -10.164493 15.893431 7 O -0.793434 1.468900 8 O -0.775407 1.372205 9 O -0.701835 1.671019 10 O -0.642659 1.386760 11 O -0.614015 1.464627 12 O -0.483808 1.218815 13 O -0.452844 0.923228 14 O -0.451003 1.143457 15 O -0.446547 0.915363 16 O -0.397428 1.205726 17 O -0.381957 1.270774 18 O -0.369144 1.117227 19 O -0.361854 1.160844 20 O -0.360016 1.046435 21 O -0.354046 1.052363 22 O -0.240382 1.233658 23 O -0.238585 1.170895 24 V 0.058705 1.264052 25 V 0.069141 1.210519 26 V 0.108781 0.990378 27 V 0.122422 1.116564 28 V 0.153438 1.078211 29 V 0.154368 0.908447 30 V 0.155834 1.054862 31 V 0.162769 0.912933 32 V 0.172624 1.027412 33 V 0.178781 0.947434 34 V 0.195268 0.949531 35 V 0.214823 1.693841 36 V 0.227160 1.264642 37 V 0.245178 1.584126 38 V 0.258640 1.518954 39 V 0.292666 1.660962 40 V 0.427197 1.546977 41 V 0.459557 1.503611 42 V 0.522718 1.843802 43 V 0.531172 1.701313 44 V 0.552992 1.685381 45 V 0.556657 1.643748 46 V 0.559497 1.737516 47 V 0.587072 1.925935 48 V 0.602439 2.355305 49 V 0.637645 2.435893 50 V 0.673826 2.345921 51 V 0.700241 2.242557 52 V 0.751077 2.085465 53 V 0.778480 2.210852 54 V 0.782542 2.520609 55 V 0.821313 2.339328 56 V 0.830538 2.714451 57 V 0.861009 2.508605 58 V 0.882687 2.573253 59 V 0.885711 2.532304 60 V 0.889957 2.611970 61 V 0.897007 2.559736 62 V 0.906031 2.447505 63 V 0.920035 2.725967 64 V 0.947196 2.482103 65 V 0.969931 2.722018 66 V 0.986983 2.478100 67 V 1.015785 2.029901 68 V 1.024634 2.097090 69 V 1.117467 3.433810 70 V 1.250984 2.300909 71 V 1.316541 2.304111 72 V 1.366087 2.534682 73 V 1.413361 2.622486 74 V 1.545182 2.658337 75 V 1.557337 2.597266 76 V 1.571503 2.608934 77 V 1.610928 2.733859 78 V 1.611681 2.727171 79 V 1.688950 2.748812 80 V 1.690295 2.859996 81 V 1.712458 2.929497 82 V 1.846647 3.049048 83 V 1.876005 3.178913 84 V 1.903630 3.227137 85 V 1.935488 3.047963 86 V 1.962173 3.171637 87 V 1.977791 3.270864 88 V 2.024136 3.240039 89 V 2.072055 3.347610 90 V 2.091298 3.434000 91 V 2.116419 3.458442 92 V 2.250260 3.643036 93 V 2.279950 4.039233 94 V 2.289557 3.648872 95 V 2.322965 3.669071 96 V 2.323270 3.677277 97 V 2.341881 3.697134 98 V 2.418526 3.759121 99 V 2.504066 4.148570 100 V 2.602310 4.243462 101 V 2.783643 4.955550 102 V 2.872032 4.253926 103 V 2.965368 4.390839 104 V 3.510299 6.684612 105 V 4.114554 10.201903 106 V 4.151690 10.255772 107 V 4.268064 10.144756 108 V 4.328900 10.310428 109 V 4.575081 10.184013 110 V 4.813853 10.215078 Total kinetic energy from orbitals= 2.322254410198D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/114324/Gau-26007.EIn" output file "/scratch/webmo-13362/114324/Gau-26007.EOu" message file "/scratch/webmo-13362/114324/Gau-26007.EMs" fchk file "/scratch/webmo-13362/114324/Gau-26007.EFC" mat. el file "/scratch/webmo-13362/114324/Gau-26007.EUF" Writing Wrt12E file "/scratch/webmo-13362/114324/Gau-26007.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 6105 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: C6H10 3-hexyne C2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.17862 2 C 1 s Val( 2s) 1.11327 -0.18589 3 C 1 s Ryd( 3s) 0.00025 1.24089 4 C 1 s Ryd( 4s) 0.00003 4.23943 5 C 1 px Val( 2p) 1.15273 -0.06679 6 C 1 px Ryd( 3p) 0.00091 0.65188 7 C 1 py Val( 2p) 1.14568 -0.06204 8 C 1 py Ryd( 3p) 0.00094 0.59747 9 C 1 pz Val( 2p) 1.24296 -0.07715 10 C 1 pz Ryd( 3p) 0.00111 0.64246 11 C 1 dxy Ryd( 3d) 0.00085 2.14221 12 C 1 dxz Ryd( 3d) 0.00014 1.82641 13 C 1 dyz Ryd( 3d) 0.00146 2.15976 14 C 1 dx2y2 Ryd( 3d) 0.00073 1.96199 15 C 1 dz2 Ryd( 3d) 0.00100 2.09361 16 C 2 s Cor( 1s) 2.00000 -10.20256 17 C 2 s Val( 2s) 1.04565 -0.15184 18 C 2 s Ryd( 3s) 0.00099 1.47644 19 C 2 s Ryd( 4s) 0.00002 4.35925 20 C 2 px Val( 2p) 1.04878 -0.03930 21 C 2 px Ryd( 3p) 0.00093 0.57195 22 C 2 py Val( 2p) 1.15742 -0.07088 23 C 2 py Ryd( 3p) 0.00039 0.63330 24 C 2 pz Val( 2p) 1.25339 -0.08924 25 C 2 pz Ryd( 3p) 0.00172 0.81311 26 C 2 dxy Ryd( 3d) 0.00077 2.20763 27 C 2 dxz Ryd( 3d) 0.00042 1.88432 28 C 2 dyz Ryd( 3d) 0.00153 2.16294 29 C 2 dx2y2 Ryd( 3d) 0.00085 2.09534 30 C 2 dz2 Ryd( 3d) 0.00086 2.12000 31 C 3 s Cor( 1s) 2.00000 -10.16562 32 C 3 s Val( 2s) 0.87758 0.01482 33 C 3 s Ryd( 3s) 0.00188 1.62041 34 C 3 s Ryd( 4s) 0.00010 3.28791 35 C 3 px Val( 2p) 1.11976 0.08750 36 C 3 px Ryd( 3p) 0.00178 1.31264 37 C 3 py Val( 2p) 1.01443 -0.02539 38 C 3 py Ryd( 3p) 0.00217 0.85432 39 C 3 pz Val( 2p) 1.00985 -0.04990 40 C 3 pz Ryd( 3p) 0.00167 0.71590 41 C 3 dxy Ryd( 3d) 0.00088 2.43140 42 C 3 dxz Ryd( 3d) 0.00081 2.13457 43 C 3 dyz Ryd( 3d) 0.00018 1.81905 44 C 3 dx2y2 Ryd( 3d) 0.00083 2.53622 45 C 3 dz2 Ryd( 3d) 0.00025 2.13553 46 C 4 s Cor( 1s) 2.00000 -10.16562 47 C 4 s Val( 2s) 0.87758 0.01482 48 C 4 s Ryd( 3s) 0.00188 1.62041 49 C 4 s Ryd( 4s) 0.00010 3.28791 50 C 4 px Val( 2p) 1.11976 0.08750 51 C 4 px Ryd( 3p) 0.00178 1.31264 52 C 4 py Val( 2p) 1.01443 -0.02539 53 C 4 py Ryd( 3p) 0.00217 0.85432 54 C 4 pz Val( 2p) 1.00985 -0.04990 55 C 4 pz Ryd( 3p) 0.00167 0.71590 56 C 4 dxy Ryd( 3d) 0.00088 2.43140 57 C 4 dxz Ryd( 3d) 0.00081 2.13457 58 C 4 dyz Ryd( 3d) 0.00018 1.81905 59 C 4 dx2y2 Ryd( 3d) 0.00083 2.53622 60 C 4 dz2 Ryd( 3d) 0.00025 2.13553 61 C 5 s Cor( 1s) 2.00000 -10.20256 62 C 5 s Val( 2s) 1.04565 -0.15183 63 C 5 s Ryd( 3s) 0.00099 1.47645 64 C 5 s Ryd( 4s) 0.00002 4.35925 65 C 5 px Val( 2p) 1.04878 -0.03930 66 C 5 px Ryd( 3p) 0.00093 0.57195 67 C 5 py Val( 2p) 1.15742 -0.07088 68 C 5 py Ryd( 3p) 0.00039 0.63330 69 C 5 pz Val( 2p) 1.25339 -0.08924 70 C 5 pz Ryd( 3p) 0.00172 0.81312 71 C 5 dxy Ryd( 3d) 0.00077 2.20764 72 C 5 dxz Ryd( 3d) 0.00042 1.88431 73 C 5 dyz Ryd( 3d) 0.00153 2.16295 74 C 5 dx2y2 Ryd( 3d) 0.00085 2.09533 75 C 5 dz2 Ryd( 3d) 0.00086 2.11999 76 C 6 s Cor( 1s) 2.00000 -10.17862 77 C 6 s Val( 2s) 1.11327 -0.18589 78 C 6 s Ryd( 3s) 0.00025 1.24089 79 C 6 s Ryd( 4s) 0.00003 4.23944 80 C 6 px Val( 2p) 1.15273 -0.06679 81 C 6 px Ryd( 3p) 0.00091 0.65188 82 C 6 py Val( 2p) 1.14568 -0.06204 83 C 6 py Ryd( 3p) 0.00094 0.59747 84 C 6 pz Val( 2p) 1.24296 -0.07715 85 C 6 pz Ryd( 3p) 0.00111 0.64246 86 C 6 dxy Ryd( 3d) 0.00085 2.14221 87 C 6 dxz Ryd( 3d) 0.00014 1.82640 88 C 6 dyz Ryd( 3d) 0.00146 2.15978 89 C 6 dx2y2 Ryd( 3d) 0.00073 1.96198 90 C 6 dz2 Ryd( 3d) 0.00100 2.09361 91 H 7 s Val( 1s) 0.76865 0.10106 92 H 7 s Ryd( 2s) 0.00103 0.65528 93 H 8 s Val( 1s) 0.76564 0.10702 94 H 8 s Ryd( 2s) 0.00105 0.66005 95 H 9 s Val( 1s) 0.76583 0.10693 96 H 9 s Ryd( 2s) 0.00105 0.65991 97 H 10 s Val( 1s) 0.74273 0.10271 98 H 10 s Ryd( 2s) 0.00154 0.65653 99 H 11 s Val( 1s) 0.74300 0.10266 100 H 11 s Ryd( 2s) 0.00155 0.65664 101 H 12 s Val( 1s) 0.74300 0.10266 102 H 12 s Ryd( 2s) 0.00155 0.65664 103 H 13 s Val( 1s) 0.74273 0.10271 104 H 13 s Ryd( 2s) 0.00154 0.65653 105 H 14 s Val( 1s) 0.76865 0.10106 106 H 14 s Ryd( 2s) 0.00103 0.65528 107 H 15 s Val( 1s) 0.76564 0.10702 108 H 15 s Ryd( 2s) 0.00105 0.66005 109 H 16 s Val( 1s) 0.76583 0.10693 110 H 16 s Ryd( 2s) 0.00105 0.65991 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.66205 2.00000 4.65464 0.00742 6.66205 C 2 -0.51371 2.00000 4.50524 0.00848 6.51371 C 3 -0.03216 2.00000 4.02161 0.01055 6.03216 C 4 -0.03216 2.00000 4.02161 0.01055 6.03216 C 5 -0.51371 2.00000 4.50524 0.00848 6.51371 C 6 -0.66205 2.00000 4.65464 0.00742 6.66205 H 7 0.23033 0.00000 0.76865 0.00103 0.76967 H 8 0.23331 0.00000 0.76564 0.00105 0.76669 H 9 0.23312 0.00000 0.76583 0.00105 0.76688 H 10 0.25572 0.00000 0.74273 0.00154 0.74428 H 11 0.25545 0.00000 0.74300 0.00155 0.74455 H 12 0.25545 0.00000 0.74300 0.00155 0.74455 H 13 0.25572 0.00000 0.74273 0.00154 0.74428 H 14 0.23033 0.00000 0.76865 0.00103 0.76967 H 15 0.23331 0.00000 0.76564 0.00105 0.76669 H 16 0.23312 0.00000 0.76583 0.00105 0.76688 ==================================================================== * Total * 0.00000 11.99998 33.93467 0.06534 46.00000 Natural Population --------------------------------------------------------- Core 11.99998 ( 99.9999% of 12) Valence 33.93467 ( 99.8079% of 34) Natural Minimal Basis 45.93466 ( 99.8579% of 46) Natural Rydberg Basis 0.06534 ( 0.1421% of 46) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.54) C 2 [core]2s( 1.05)2p( 3.46) C 3 [core]2s( 0.88)2p( 3.14)3p( 0.01) C 4 [core]2s( 0.88)2p( 3.14)3p( 0.01) C 5 [core]2s( 1.05)2p( 3.46) C 6 [core]2s( 1.11)2p( 3.54) H 7 1s( 0.77) H 8 1s( 0.77) H 9 1s( 0.77) H 10 1s( 0.74) H 11 1s( 0.74) H 12 1s( 0.74) H 13 1s( 0.74) H 14 1s( 0.77) H 15 1s( 0.77) H 16 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 45.66622 0.33378 6 17 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99998 (100.000% of 12) Valence Lewis 33.66624 ( 99.018% of 34) ================== ============================= Total Lewis 45.66622 ( 99.274% of 46) ----------------------------------------------------- Valence non-Lewis 0.29064 ( 0.632% of 46) Rydberg non-Lewis 0.04315 ( 0.094% of 46) ================== ============================= Total non-Lewis 0.33378 ( 0.726% of 46) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.97988) BD ( 1) C 1- C 2 ( 48.56%) 0.6969* C 1 s( 27.75%)p 2.60( 72.19%)d 0.00( 0.06%) 0.0000 0.5267 -0.0110 -0.0027 -0.5676 0.0009 -0.6229 -0.0118 -0.1074 -0.0015 0.0200 0.0034 0.0038 -0.0015 -0.0113 ( 51.44%) 0.7172* C 2 s( 27.36%)p 2.65( 72.60%)d 0.00( 0.04%) 0.0000 0.5229 0.0103 0.0011 0.5591 0.0117 0.6337 -0.0005 0.1084 0.0006 0.0155 0.0026 0.0038 -0.0048 -0.0104 8. (1.98921) BD ( 1) C 1- H 14 ( 61.53%) 0.7844* C 1 s( 23.96%)p 3.17( 75.96%)d 0.00( 0.09%) 0.0000 0.4894 0.0020 0.0008 0.8091 0.0011 -0.3236 0.0129 -0.0033 0.0017 -0.0185 -0.0003 0.0003 0.0174 -0.0152 ( 38.47%) 0.6202* H 14 s(100.00%) 1.0000 0.0009 9. (1.99164) BD ( 1) C 1- H 15 ( 61.77%) 0.7859* C 1 s( 24.14%)p 3.14( 75.77%)d 0.00( 0.09%) 0.0000 0.4914 0.0033 0.0008 -0.0656 0.0103 0.5852 0.0053 -0.6409 0.0072 -0.0028 0.0037 -0.0251 -0.0109 0.0097 ( 38.23%) 0.6183* H 15 s(100.00%) 1.0000 0.0012 10. (1.99164) BD ( 1) C 1- H 16 ( 61.76%) 0.7859* C 1 s( 24.14%)p 3.14( 75.77%)d 0.00( 0.09%) 0.0000 0.4914 0.0033 0.0008 -0.1321 0.0109 0.4044 0.0069 0.7593 -0.0046 -0.0035 -0.0076 0.0202 -0.0045 0.0191 ( 38.24%) 0.6184* H 16 s(100.00%) 1.0000 0.0012 11. (1.98381) BD ( 1) C 2- C 3 ( 49.78%) 0.7055* C 2 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5194 0.0135 0.0002 -0.8057 -0.0116 0.2827 -0.0079 -0.0011 -0.0013 -0.0151 0.0000 0.0000 0.0181 -0.0136 ( 50.22%) 0.7087* C 3 s( 47.71%)p 1.10( 52.25%)d 0.00( 0.04%) 0.0000 0.6907 0.0067 0.0046 0.6806 -0.0092 -0.2431 -0.0064 0.0004 -0.0011 -0.0102 0.0001 0.0000 0.0143 -0.0101 12. (1.97025) BD ( 1) C 2- H 12 ( 62.84%) 0.7927* C 2 s( 22.85%)p 3.37( 77.07%)d 0.00( 0.08%) 0.0000 0.4779 -0.0091 -0.0005 0.1649 -0.0013 -0.4097 -0.0058 -0.7586 0.0115 -0.0035 -0.0052 0.0199 -0.0039 0.0185 ( 37.16%) 0.6096* H 12 s(100.00%) 1.0000 0.0035 13. (1.97005) BD ( 1) C 2- H 13 ( 62.85%) 0.7928* C 2 s( 22.83%)p 3.38( 77.09%)d 0.00( 0.08%) 0.0000 0.4778 -0.0090 -0.0006 0.0992 -0.0002 -0.5912 -0.0025 0.6414 -0.0127 -0.0022 0.0015 -0.0247 -0.0100 0.0089 ( 37.15%) 0.6095* H 13 s(100.00%) 1.0000 0.0034 14. (1.98246) BD ( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 52.17%)p 0.92( 47.76%)d 0.00( 0.07%) 0.0000 0.7222 -0.0101 -0.0046 -0.6477 -0.0125 0.2407 0.0034 0.0007 -0.0001 -0.0150 0.0000 0.0000 0.0172 -0.0131 ( 50.00%) 0.7071* C 4 s( 52.17%)p 0.92( 47.76%)d 0.00( 0.07%) 0.0000 0.7222 -0.0101 -0.0046 0.6477 0.0125 -0.2407 -0.0034 0.0007 -0.0001 -0.0150 0.0000 0.0000 0.0172 -0.0131 15. (1.96692) BD ( 2) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0009 0.0009 -0.0002 0.0002 -0.0007 -0.0001 -0.0004 0.9996 -0.0037 -0.0001 -0.0245 0.0102 0.0002 0.0003 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0009 0.0009 -0.0002 -0.0002 0.0007 0.0000 0.0004 0.9996 -0.0037 -0.0001 0.0245 -0.0102 0.0002 0.0003 16. (1.96387) BD ( 3) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 0.01%)p99.99( 99.92%)d 6.00( 0.07%) 0.0000 -0.0062 0.0087 -0.0003 0.3418 0.0056 0.9393 -0.0099 0.0000 -0.0005 -0.0201 0.0000 -0.0003 -0.0168 -0.0001 ( 50.00%) 0.7071* C 4 s( 0.01%)p99.99( 99.92%)d 6.00( 0.07%) 0.0000 0.0062 -0.0087 0.0003 0.3418 0.0056 0.9393 -0.0099 0.0000 0.0005 0.0201 0.0000 -0.0003 0.0168 0.0001 17. (1.98381) BD ( 1) C 4- C 5 ( 50.22%) 0.7087* C 4 s( 47.71%)p 1.10( 52.25%)d 0.00( 0.04%) 0.0000 0.6907 0.0067 0.0046 -0.6806 0.0092 0.2431 0.0064 0.0005 -0.0011 -0.0102 -0.0001 0.0000 0.0143 -0.0101 ( 49.78%) 0.7055* C 5 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5194 0.0135 0.0002 0.8057 0.0116 -0.2827 0.0079 -0.0011 -0.0013 -0.0151 0.0000 0.0000 0.0181 -0.0136 18. (1.97988) BD ( 1) C 5- C 6 ( 51.44%) 0.7172* C 5 s( 27.36%)p 2.65( 72.60%)d 0.00( 0.04%) 0.0000 0.5229 0.0103 0.0011 -0.5591 -0.0117 -0.6337 0.0005 0.1084 0.0006 0.0155 -0.0026 -0.0038 -0.0048 -0.0104 ( 48.56%) 0.6969* C 6 s( 27.75%)p 2.60( 72.19%)d 0.00( 0.06%) 0.0000 0.5267 -0.0110 -0.0027 0.5676 -0.0009 0.6229 0.0118 -0.1073 -0.0015 0.0200 -0.0034 -0.0038 -0.0015 -0.0113 19. (1.97005) BD ( 1) C 5- H 10 ( 62.85%) 0.7928* C 5 s( 22.83%)p 3.38( 77.09%)d 0.00( 0.08%) 0.0000 0.4778 -0.0090 -0.0006 -0.0992 0.0002 0.5911 0.0025 0.6414 -0.0127 -0.0022 -0.0015 0.0247 -0.0100 0.0089 ( 37.15%) 0.6095* H 10 s(100.00%) 1.0000 0.0034 20. (1.97025) BD ( 1) C 5- H 11 ( 62.84%) 0.7927* C 5 s( 22.85%)p 3.37( 77.07%)d 0.00( 0.08%) 0.0000 0.4779 -0.0091 -0.0005 -0.1649 0.0013 0.4097 0.0058 -0.7586 0.0115 -0.0035 0.0052 -0.0200 -0.0039 0.0185 ( 37.16%) 0.6096* H 11 s(100.00%) 1.0000 0.0035 21. (1.98921) BD ( 1) C 6- H 7 ( 61.53%) 0.7844* C 6 s( 23.96%)p 3.17( 75.96%)d 0.00( 0.09%) 0.0000 0.4894 0.0020 0.0008 -0.8091 -0.0011 0.3236 -0.0129 -0.0033 0.0017 -0.0185 0.0003 -0.0003 0.0174 -0.0152 ( 38.47%) 0.6202* H 7 s(100.00%) 1.0000 0.0009 22. (1.99164) BD ( 1) C 6- H 8 ( 61.77%) 0.7859* C 6 s( 24.14%)p 3.14( 75.77%)d 0.00( 0.09%) 0.0000 0.4914 0.0033 0.0008 0.0656 -0.0103 -0.5851 -0.0053 -0.6409 0.0072 -0.0028 -0.0037 0.0251 -0.0109 0.0097 ( 38.23%) 0.6183* H 8 s(100.00%) 1.0000 0.0012 23. (1.99164) BD ( 1) C 6- H 9 ( 61.76%) 0.7859* C 6 s( 24.14%)p 3.14( 75.77%)d 0.00( 0.09%) 0.0000 0.4914 0.0033 0.0008 0.1321 -0.0109 -0.4045 -0.0069 0.7592 -0.0046 -0.0035 0.0076 -0.0202 -0.0045 0.0191 ( 38.24%) 0.6184* H 9 s(100.00%) 1.0000 0.0012 ---------------- non-Lewis ---------------------------------------------------- 24. (0.01163) BD*( 1) C 1- C 2 ( 51.44%) 0.7172* C 1 s( 27.75%)p 2.60( 72.19%)d 0.00( 0.06%) 0.0000 0.5267 -0.0110 -0.0027 -0.5676 0.0009 -0.6229 -0.0118 -0.1074 -0.0015 0.0200 0.0034 0.0038 -0.0015 -0.0113 ( 48.56%) -0.6969* C 2 s( 27.36%)p 2.65( 72.60%)d 0.00( 0.04%) 0.0000 0.5229 0.0103 0.0011 0.5591 0.0117 0.6337 -0.0005 0.1084 0.0006 0.0155 0.0026 0.0038 -0.0048 -0.0104 25. (0.00567) BD*( 1) C 1- H 14 ( 38.47%) 0.6202* C 1 s( 23.96%)p 3.17( 75.96%)d 0.00( 0.09%) 0.0000 -0.4894 -0.0020 -0.0008 -0.8091 -0.0011 0.3236 -0.0129 0.0033 -0.0017 0.0185 0.0003 -0.0003 -0.0174 0.0152 ( 61.53%) -0.7844* H 14 s(100.00%) -1.0000 -0.0009 26. (0.00686) BD*( 1) C 1- H 15 ( 38.23%) 0.6183* C 1 s( 24.14%)p 3.14( 75.77%)d 0.00( 0.09%) 0.0000 -0.4914 -0.0033 -0.0008 0.0656 -0.0103 -0.5852 -0.0053 0.6409 -0.0072 0.0028 -0.0037 0.0251 0.0109 -0.0097 ( 61.77%) -0.7859* H 15 s(100.00%) -1.0000 -0.0012 27. (0.00685) BD*( 1) C 1- H 16 ( 38.24%) 0.6184* C 1 s( 24.14%)p 3.14( 75.77%)d 0.00( 0.09%) 0.0000 -0.4914 -0.0033 -0.0008 0.1321 -0.0109 -0.4044 -0.0069 -0.7593 0.0046 0.0035 0.0076 -0.0202 0.0045 -0.0191 ( 61.76%) -0.7859* H 16 s(100.00%) -1.0000 -0.0012 28. (0.01712) BD*( 1) C 2- C 3 ( 50.22%) 0.7087* C 2 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5194 -0.0135 -0.0002 0.8057 0.0116 -0.2827 0.0079 0.0011 0.0013 0.0151 0.0000 0.0000 -0.0181 0.0136 ( 49.78%) -0.7055* C 3 s( 47.71%)p 1.10( 52.25%)d 0.00( 0.04%) 0.0000 -0.6907 -0.0067 -0.0046 -0.6806 0.0092 0.2431 0.0064 -0.0004 0.0011 0.0102 -0.0001 0.0000 -0.0143 0.0101 29. (0.01728) BD*( 1) C 2- H 12 ( 37.16%) 0.6096* C 2 s( 22.85%)p 3.37( 77.07%)d 0.00( 0.08%) 0.0000 -0.4779 0.0091 0.0005 -0.1649 0.0013 0.4097 0.0058 0.7586 -0.0115 0.0035 0.0052 -0.0199 0.0039 -0.0185 ( 62.84%) -0.7927* H 12 s(100.00%) -1.0000 -0.0035 30. (0.01719) BD*( 1) C 2- H 13 ( 37.15%) 0.6095* C 2 s( 22.83%)p 3.38( 77.09%)d 0.00( 0.08%) 0.0000 -0.4778 0.0090 0.0006 -0.0992 0.0002 0.5912 0.0025 -0.6414 0.0127 0.0022 -0.0015 0.0247 0.0100 -0.0089 ( 62.85%) -0.7928* H 13 s(100.00%) -1.0000 -0.0034 31. (0.02378) BD*( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 52.17%)p 0.92( 47.76%)d 0.00( 0.07%) 0.0000 0.7222 -0.0101 -0.0046 -0.6477 -0.0125 0.2407 0.0034 0.0007 -0.0001 -0.0150 0.0000 0.0000 0.0172 -0.0131 ( 50.00%) -0.7071* C 4 s( 52.17%)p 0.92( 47.76%)d 0.00( 0.07%) 0.0000 0.7222 -0.0101 -0.0046 0.6477 0.0125 -0.2407 -0.0034 0.0007 -0.0001 -0.0150 0.0000 0.0000 0.0172 -0.0131 32. (0.05389) BD*( 2) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0009 0.0009 -0.0002 0.0002 -0.0007 -0.0001 -0.0004 0.9996 -0.0037 -0.0001 -0.0245 0.0102 0.0002 0.0003 ( 50.00%) -0.7071* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0009 0.0009 -0.0002 -0.0002 0.0007 0.0000 0.0004 0.9996 -0.0037 -0.0001 0.0245 -0.0102 0.0002 0.0003 33. (0.04774) BD*( 3) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 0.01%)p99.99( 99.92%)d 6.00( 0.07%) 0.0000 -0.0062 0.0087 -0.0003 0.3418 0.0056 0.9393 -0.0099 0.0000 -0.0005 -0.0201 0.0000 -0.0003 -0.0168 -0.0001 ( 50.00%) -0.7071* C 4 s( 0.01%)p99.99( 99.92%)d 6.00( 0.07%) 0.0000 0.0062 -0.0087 0.0003 0.3418 0.0056 0.9393 -0.0099 0.0000 0.0005 0.0201 0.0000 -0.0003 0.0168 0.0001 34. (0.01712) BD*( 1) C 4- C 5 ( 49.78%) 0.7055* C 4 s( 47.71%)p 1.10( 52.25%)d 0.00( 0.04%) 0.0000 0.6907 0.0067 0.0046 -0.6806 0.0092 0.2431 0.0064 0.0005 -0.0011 -0.0102 -0.0001 0.0000 0.0143 -0.0101 ( 50.22%) -0.7087* C 5 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5194 0.0135 0.0002 0.8057 0.0116 -0.2827 0.0079 -0.0011 -0.0013 -0.0151 0.0000 0.0000 0.0181 -0.0136 35. (0.01163) BD*( 1) C 5- C 6 ( 48.56%) 0.6969* C 5 s( 27.36%)p 2.65( 72.60%)d 0.00( 0.04%) 0.0000 -0.5229 -0.0103 -0.0011 0.5591 0.0117 0.6337 -0.0005 -0.1084 -0.0006 -0.0155 0.0026 0.0038 0.0048 0.0104 ( 51.44%) -0.7172* C 6 s( 27.75%)p 2.60( 72.19%)d 0.00( 0.06%) 0.0000 -0.5267 0.0110 0.0027 -0.5676 0.0009 -0.6229 -0.0118 0.1073 0.0015 -0.0200 0.0034 0.0038 0.0015 0.0113 36. (0.01719) BD*( 1) C 5- H 10 ( 37.15%) 0.6095* C 5 s( 22.83%)p 3.38( 77.09%)d 0.00( 0.08%) 0.0000 -0.4778 0.0090 0.0006 0.0992 -0.0002 -0.5911 -0.0025 -0.6414 0.0127 0.0022 0.0015 -0.0247 0.0100 -0.0089 ( 62.85%) -0.7928* H 10 s(100.00%) -1.0000 -0.0034 37. (0.01728) BD*( 1) C 5- H 11 ( 37.16%) 0.6096* C 5 s( 22.85%)p 3.37( 77.07%)d 0.00( 0.08%) 0.0000 -0.4779 0.0091 0.0005 0.1649 -0.0013 -0.4097 -0.0058 0.7586 -0.0115 0.0035 -0.0052 0.0200 0.0039 -0.0185 ( 62.84%) -0.7927* H 11 s(100.00%) -1.0000 -0.0035 38. (0.00567) BD*( 1) C 6- H 7 ( 38.47%) 0.6202* C 6 s( 23.96%)p 3.17( 75.96%)d 0.00( 0.09%) 0.0000 -0.4894 -0.0020 -0.0008 0.8091 0.0011 -0.3236 0.0129 0.0033 -0.0017 0.0185 -0.0003 0.0003 -0.0174 0.0152 ( 61.53%) -0.7844* H 7 s(100.00%) -1.0000 -0.0009 39. (0.00686) BD*( 1) C 6- H 8 ( 38.23%) 0.6183* C 6 s( 24.14%)p 3.14( 75.77%)d 0.00( 0.09%) 0.0000 -0.4914 -0.0033 -0.0008 -0.0656 0.0103 0.5851 0.0053 0.6409 -0.0072 0.0028 0.0037 -0.0251 0.0109 -0.0097 ( 61.77%) -0.7859* H 8 s(100.00%) -1.0000 -0.0012 40. (0.00685) BD*( 1) C 6- H 9 ( 38.24%) 0.6184* C 6 s( 24.14%)p 3.14( 75.77%)d 0.00( 0.09%) 0.0000 -0.4914 -0.0033 -0.0008 -0.1321 0.0109 0.4045 0.0069 -0.7592 0.0046 0.0035 -0.0076 0.0202 0.0045 -0.0191 ( 61.76%) -0.7859* H 9 s(100.00%) -1.0000 -0.0012 41. (0.00129) RY ( 1) C 1 s( 0.00%)p 1.00( 81.97%)d 0.22( 18.03%) 0.0000 -0.0002 0.0018 -0.0002 0.0016 0.0690 0.0022 0.0943 -0.0193 -0.8976 -0.0372 0.1487 0.3812 0.0317 0.1026 42. (0.00123) RY ( 2) C 1 s( 0.22%)p99.99( 86.07%)d61.53( 13.70%) 0.0000 -0.0045 0.0470 -0.0012 0.0174 0.7129 -0.0087 -0.5933 0.0004 -0.0098 0.0161 -0.0276 0.0104 -0.3559 0.0960 43. (0.00017) RY ( 3) C 1 s( 8.54%)p 7.09( 60.54%)d 3.62( 30.91%) 0.0000 -0.0074 0.2721 0.1065 -0.0014 0.2910 -0.0232 0.7136 -0.0030 0.1047 0.0656 -0.0297 0.0237 -0.5141 0.1977 44. (0.00013) RY ( 4) C 1 s( 83.99%)p 0.11( 9.57%)d 0.08( 6.44%) 0.0000 0.0056 0.8402 -0.3660 0.0041 -0.2354 0.0004 -0.1971 0.0003 -0.0379 0.2440 0.0323 0.0242 -0.0329 -0.0457 45. (0.00002) RY ( 5) C 1 s( 0.01%)p99.99( 12.23%)d99.99( 87.75%) 46. (0.00001) RY ( 6) C 1 s( 9.28%)p 1.30( 12.07%)d 8.48( 78.66%) 47. (0.00000) RY ( 7) C 1 s( 0.05%)p99.99( 5.93%)d99.99( 94.02%) 48. (0.00000) RY ( 8) C 1 s( 95.04%)p 0.04( 3.54%)d 0.01( 1.42%) 49. (0.00000) RY ( 9) C 1 s( 0.44%)p63.86( 27.79%)d99.99( 71.78%) 50. (0.00000) RY (10) C 1 s( 2.42%)p 0.25( 0.60%)d39.99( 96.98%) 51. (0.00185) RY ( 1) C 2 s( 0.01%)p99.99( 79.58%)d99.99( 20.40%) 0.0000 -0.0001 0.0122 -0.0002 -0.0010 -0.0616 -0.0041 -0.1077 0.0300 0.8829 -0.0154 -0.0723 0.4320 0.0528 0.0957 52. (0.00110) RY ( 2) C 2 s( 11.13%)p 3.80( 42.29%)d 4.18( 46.58%) 0.0000 -0.0036 0.3301 -0.0485 0.0026 0.4974 -0.0202 -0.4180 -0.0020 -0.0185 0.3217 0.0847 -0.0133 0.5731 -0.1626 53. (0.00092) RY ( 3) C 2 s( 49.73%)p 0.96( 47.50%)d 0.06( 2.78%) 0.0000 -0.0038 0.7046 -0.0274 0.0130 -0.6731 -0.0106 -0.1317 -0.0016 -0.0657 0.1636 0.0103 -0.0115 -0.0091 0.0257 54. (0.00038) RY ( 4) C 2 s( 0.00%)p 1.00( 1.31%)d75.16( 98.69%) 0.0000 0.0001 0.0018 -0.0016 -0.0003 0.0174 -0.0008 0.0247 0.0049 -0.1104 0.1198 -0.9789 0.0813 0.0593 -0.0641 55. (0.00018) RY ( 5) C 2 s( 5.14%)p 1.13( 5.83%)d17.33( 89.03%) 0.0000 -0.0051 0.2151 -0.0713 0.0241 0.0518 0.0032 -0.2330 0.0013 -0.0263 -0.9152 -0.1096 -0.0793 0.1855 0.0111 56. (0.00008) RY ( 6) C 2 s( 34.40%)p 1.80( 61.85%)d 0.11( 3.74%) 57. (0.00001) RY ( 7) C 2 s( 14.47%)p 1.83( 26.47%)d 4.08( 59.05%) 58. (0.00000) RY ( 8) C 2 s( 74.83%)p 0.21( 15.67%)d 0.13( 9.50%) 59. (0.00000) RY ( 9) C 2 s( 1.25%)p15.32( 19.15%)d63.67( 79.60%) 60. (0.00000) RY (10) C 2 s( 8.99%)p 0.07( 0.65%)d10.05( 90.36%) 61. (0.00342) RY ( 1) C 3 s( 19.64%)p 3.64( 71.55%)d 0.45( 8.80%) 0.0000 -0.0062 0.4420 -0.0322 -0.0145 -0.3572 -0.0129 -0.7623 -0.0020 -0.0799 -0.2463 -0.0306 -0.0019 -0.1609 0.0225 62. (0.00208) RY ( 2) C 3 s( 0.66%)p99.99( 80.45%)d28.77( 18.89%) 0.0000 0.0016 0.0809 0.0052 -0.0018 0.0640 -0.0017 -0.0824 0.0147 0.8907 -0.0157 0.3801 -0.2079 -0.0218 -0.0231 63. (0.00195) RY ( 3) C 3 s( 49.21%)p 0.98( 48.23%)d 0.05( 2.56%) 0.0000 0.0109 0.7013 0.0143 -0.0109 0.6883 -0.0021 0.0385 -0.0017 -0.0833 0.0909 -0.0367 0.0304 0.1181 -0.0336 64. (0.00042) RY ( 4) C 3 s( 30.57%)p 2.00( 61.18%)d 0.27( 8.25%) 0.0000 -0.0081 0.5244 -0.1752 0.0031 -0.6122 0.0106 0.4858 0.0005 0.0296 0.2034 0.0391 -0.0187 0.1980 -0.0058 65. (0.00004) RY ( 5) C 3 s( 91.17%)p 0.04( 4.05%)d 0.05( 4.78%) 66. (0.00002) RY ( 6) C 3 s( 5.73%)p 2.49( 14.24%)d13.98( 80.04%) 67. (0.00001) RY ( 7) C 3 s( 0.02%)p99.99( 18.04%)d99.99( 81.95%) 68. (0.00001) RY ( 8) C 3 s( 0.02%)p57.53( 1.25%)d99.99( 98.73%) 69. (0.00000) RY ( 9) C 3 s( 3.08%)p 0.32( 0.99%)d31.17( 95.93%) 70. (0.00000) RY (10) C 3 s( 0.02%)p11.27( 0.17%)d99.99( 99.82%) 71. (0.00342) RY ( 1) C 4 s( 19.64%)p 3.64( 71.55%)d 0.45( 8.80%) 0.0000 -0.0062 0.4420 -0.0322 0.0145 0.3572 0.0129 0.7623 -0.0019 -0.0798 -0.2463 0.0306 0.0019 -0.1609 0.0225 72. (0.00208) RY ( 2) C 4 s( 0.66%)p99.99( 80.45%)d28.75( 18.89%) 0.0000 0.0016 0.0809 0.0052 0.0018 -0.0641 0.0017 0.0824 0.0147 0.8907 -0.0157 -0.3801 0.2079 -0.0218 -0.0231 73. (0.00195) RY ( 3) C 4 s( 49.21%)p 0.98( 48.23%)d 0.05( 2.56%) 0.0000 0.0109 0.7013 0.0143 0.0109 -0.6883 0.0021 -0.0385 -0.0017 -0.0833 0.0909 0.0367 -0.0304 0.1181 -0.0336 74. (0.00042) RY ( 4) C 4 s( 30.57%)p 2.00( 61.18%)d 0.27( 8.25%) 0.0000 -0.0081 0.5244 -0.1752 -0.0031 0.6122 -0.0106 -0.4858 0.0005 0.0296 0.2034 -0.0391 0.0187 0.1980 -0.0058 75. (0.00004) RY ( 5) C 4 s( 91.17%)p 0.04( 4.05%)d 0.05( 4.78%) 76. (0.00002) RY ( 6) C 4 s( 5.73%)p 2.49( 14.24%)d13.98( 80.04%) 77. (0.00001) RY ( 7) C 4 s( 0.02%)p99.99( 18.04%)d99.99( 81.95%) 78. (0.00001) RY ( 8) C 4 s( 0.02%)p57.54( 1.25%)d99.99( 98.73%) 79. (0.00000) RY ( 9) C 4 s( 3.08%)p 0.32( 0.99%)d31.17( 95.93%) 80. (0.00000) RY (10) C 4 s( 0.02%)p11.27( 0.17%)d99.99( 99.82%) 81. (0.00185) RY ( 1) C 5 s( 0.02%)p99.99( 79.58%)d99.99( 20.40%) 0.0000 -0.0001 0.0122 -0.0002 0.0010 0.0616 0.0041 0.1077 0.0300 0.8829 -0.0154 0.0723 -0.4320 0.0527 0.0956 82. (0.00110) RY ( 2) C 5 s( 11.13%)p 3.80( 42.29%)d 4.18( 46.58%) 0.0000 -0.0036 0.3301 -0.0485 -0.0026 -0.4974 0.0202 0.4180 -0.0020 -0.0184 0.3217 -0.0847 0.0133 0.5731 -0.1626 83. (0.00092) RY ( 3) C 5 s( 49.73%)p 0.96( 47.50%)d 0.06( 2.78%) 0.0000 -0.0038 0.7046 -0.0274 -0.0130 0.6731 0.0106 0.1317 -0.0016 -0.0657 0.1636 -0.0103 0.0115 -0.0090 0.0257 84. (0.00038) RY ( 4) C 5 s( 0.00%)p 1.00( 1.31%)d75.16( 98.69%) 0.0000 0.0001 0.0018 -0.0016 0.0003 -0.0174 0.0008 -0.0247 0.0049 -0.1104 0.1197 0.9789 -0.0813 0.0593 -0.0641 85. (0.00018) RY ( 5) C 5 s( 5.14%)p 1.13( 5.83%)d17.33( 89.03%) 0.0000 -0.0051 0.2151 -0.0713 -0.0241 -0.0518 -0.0032 0.2330 0.0013 -0.0263 -0.9152 0.1095 0.0793 0.1855 0.0111 86. (0.00008) RY ( 6) C 5 s( 34.40%)p 1.80( 61.85%)d 0.11( 3.74%) 87. (0.00001) RY ( 7) C 5 s( 14.47%)p 1.83( 26.47%)d 4.08( 59.05%) 88. (0.00000) RY ( 8) C 5 s( 74.83%)p 0.21( 15.67%)d 0.13( 9.50%) 89. (0.00000) RY ( 9) C 5 s( 1.25%)p15.32( 19.15%)d63.67( 79.60%) 90. (0.00000) RY (10) C 5 s( 8.99%)p 0.07( 0.65%)d10.05( 90.36%) 91. (0.00129) RY ( 1) C 6 s( 0.00%)p 1.00( 81.97%)d 0.22( 18.03%) 0.0000 -0.0002 0.0018 -0.0002 -0.0016 -0.0690 -0.0022 -0.0942 -0.0193 -0.8976 -0.0372 -0.1487 -0.3812 0.0316 0.1026 92. (0.00123) RY ( 2) C 6 s( 0.22%)p99.99( 86.07%)d61.53( 13.70%) 0.0000 -0.0045 0.0470 -0.0012 -0.0174 -0.7129 0.0087 0.5933 0.0004 -0.0098 0.0161 0.0276 -0.0104 -0.3559 0.0960 93. (0.00017) RY ( 3) C 6 s( 8.54%)p 7.09( 60.54%)d 3.62( 30.91%) 0.0000 -0.0074 0.2721 0.1065 0.0014 -0.2910 0.0232 -0.7136 -0.0030 0.1047 0.0656 0.0297 -0.0237 -0.5141 0.1977 94. (0.00013) RY ( 4) C 6 s( 83.99%)p 0.11( 9.57%)d 0.08( 6.44%) 0.0000 0.0056 0.8402 -0.3660 -0.0041 0.2354 -0.0004 0.1971 0.0003 -0.0379 0.2440 -0.0323 -0.0242 -0.0329 -0.0457 95. (0.00002) RY ( 5) C 6 s( 0.01%)p99.99( 12.23%)d99.99( 87.75%) 96. (0.00001) RY ( 6) C 6 s( 9.28%)p 1.30( 12.07%)d 8.48( 78.66%) 97. (0.00000) RY ( 7) C 6 s( 0.05%)p99.99( 5.93%)d99.99( 94.02%) 98. (0.00000) RY ( 8) C 6 s( 95.04%)p 0.04( 3.54%)d 0.01( 1.42%) 99. (0.00000) RY ( 9) C 6 s( 0.44%)p63.86( 27.79%)d99.99( 71.78%) 100. (0.00000) RY (10) C 6 s( 2.42%)p 0.25( 0.60%)d39.99( 96.98%) 101. (0.00103) RY ( 1) H 7 s(100.00%) -0.0009 1.0000 102. (0.00105) RY ( 1) H 8 s(100.00%) -0.0012 1.0000 103. (0.00105) RY ( 1) H 9 s(100.00%) -0.0012 1.0000 104. (0.00155) RY ( 1) H 10 s(100.00%) -0.0034 1.0000 105. (0.00156) RY ( 1) H 11 s(100.00%) -0.0035 1.0000 106. (0.00156) RY ( 1) H 12 s(100.00%) -0.0035 1.0000 107. (0.00155) RY ( 1) H 13 s(100.00%) -0.0034 1.0000 108. (0.00103) RY ( 1) H 14 s(100.00%) -0.0009 1.0000 109. (0.00105) RY ( 1) H 15 s(100.00%) -0.0012 1.0000 110. (0.00105) RY ( 1) H 16 s(100.00%) -0.0012 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 =============================================================================== 12. BD ( 1) C 2- H 12 149.1 291.9 150.0 290.6 1.1 -- -- -- 13. BD ( 1) C 2- H 13 43.7 279.8 43.0 278.5 1.1 -- -- -- 15. BD ( 2) C 3- C 4 90.0 159.7 0.9 156.6 89.1 0.9 336.4 89.1 16. BD ( 3) C 3- C 4 90.0 159.7 90.0 248.9 89.2 90.0 68.9 89.2 19. BD ( 1) C 5- H 10 43.7 99.8 43.0 98.5 1.1 -- -- -- 20. BD ( 1) C 5- H 11 149.1 111.9 150.0 110.6 1.1 -- -- -- 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 7. BD ( 1) C 1- C 2 28. BD*( 1) C 2- C 3 0.96 1.00 0.028 7. BD ( 1) C 1- C 2 31. BD*( 1) C 3- C 4 2.10 1.53 0.051 7. BD ( 1) C 1- C 2 33. BD*( 3) C 3- C 4 4.06 0.67 0.046 7. BD ( 1) C 1- C 2 61. RY ( 1) C 3 1.85 1.57 0.048 8. BD ( 1) C 1- H 14 28. BD*( 1) C 2- C 3 2.86 0.95 0.047 9. BD ( 1) C 1- H 15 30. BD*( 1) C 2- H 13 2.34 0.91 0.041 9. BD ( 1) C 1- H 15 51. RY ( 1) C 2 0.54 1.68 0.027 10. BD ( 1) C 1- H 16 29. BD*( 1) C 2- H 12 2.34 0.91 0.041 10. BD ( 1) C 1- H 16 51. RY ( 1) C 2 0.56 1.68 0.027 11. BD ( 1) C 2- C 3 24. BD*( 1) C 1- C 2 0.51 0.94 0.019 11. BD ( 1) C 2- C 3 25. BD*( 1) C 1- H 14 1.32 1.02 0.033 11. BD ( 1) C 2- C 3 31. BD*( 1) C 3- C 4 8.68 1.58 0.105 11. BD ( 1) C 2- C 3 34. BD*( 1) C 4- C 5 2.64 1.05 0.047 11. BD ( 1) C 2- C 3 42. RY ( 2) C 1 0.84 1.48 0.031 11. BD ( 1) C 2- C 3 73. RY ( 3) C 4 1.45 2.31 0.052 12. BD ( 1) C 2- H 12 27. BD*( 1) C 1- H 16 2.53 0.93 0.043 12. BD ( 1) C 2- H 12 28. BD*( 1) C 2- C 3 0.53 0.95 0.020 12. BD ( 1) C 2- H 12 31. BD*( 1) C 3- C 4 2.23 1.48 0.051 12. BD ( 1) C 2- H 12 32. BD*( 2) C 3- C 4 5.12 0.62 0.050 12. BD ( 1) C 2- H 12 33. BD*( 3) C 3- C 4 0.81 0.62 0.020 12. BD ( 1) C 2- H 12 41. RY ( 1) C 1 0.59 1.40 0.026 12. BD ( 1) C 2- H 12 62. RY ( 2) C 3 1.18 1.46 0.037 13. BD ( 1) C 2- H 13 26. BD*( 1) C 1- H 15 2.53 0.93 0.043 13. BD ( 1) C 2- H 13 28. BD*( 1) C 2- C 3 0.52 0.95 0.020 13. BD ( 1) C 2- H 13 31. BD*( 1) C 3- C 4 2.22 1.48 0.051 13. BD ( 1) C 2- H 13 32. BD*( 2) C 3- C 4 3.76 0.62 0.043 13. BD ( 1) C 2- H 13 33. BD*( 3) C 3- C 4 2.21 0.62 0.033 13. BD ( 1) C 2- H 13 41. RY ( 1) C 1 0.55 1.40 0.025 13. BD ( 1) C 2- H 13 62. RY ( 2) C 3 0.91 1.46 0.033 14. BD ( 1) C 3- C 4 28. BD*( 1) C 2- C 3 5.77 1.14 0.073 14. BD ( 1) C 3- C 4 34. BD*( 1) C 4- C 5 5.77 1.14 0.073 15. BD ( 2) C 3- C 4 29. BD*( 1) C 2- H 12 2.67 0.70 0.039 15. BD ( 2) C 3- C 4 30. BD*( 1) C 2- H 13 1.92 0.70 0.033 15. BD ( 2) C 3- C 4 36. BD*( 1) C 5- H 10 1.92 0.70 0.033 15. BD ( 2) C 3- C 4 37. BD*( 1) C 5- H 11 2.67 0.70 0.039 16. BD ( 3) C 3- C 4 24. BD*( 1) C 1- C 2 3.51 0.63 0.042 16. BD ( 3) C 3- C 4 30. BD*( 1) C 2- H 13 1.19 0.70 0.026 16. BD ( 3) C 3- C 4 35. BD*( 1) C 5- C 6 3.51 0.63 0.042 16. BD ( 3) C 3- C 4 36. BD*( 1) C 5- H 10 1.19 0.70 0.026 17. BD ( 1) C 4- C 5 28. BD*( 1) C 2- C 3 2.64 1.05 0.047 17. BD ( 1) C 4- C 5 31. BD*( 1) C 3- C 4 8.68 1.58 0.105 17. BD ( 1) C 4- C 5 35. BD*( 1) C 5- C 6 0.51 0.94 0.019 17. BD ( 1) C 4- C 5 38. BD*( 1) C 6- H 7 1.32 1.02 0.033 17. BD ( 1) C 4- C 5 63. RY ( 3) C 3 1.45 2.31 0.052 17. BD ( 1) C 4- C 5 92. RY ( 2) C 6 0.84 1.48 0.031 18. BD ( 1) C 5- C 6 31. BD*( 1) C 3- C 4 2.10 1.53 0.051 18. BD ( 1) C 5- C 6 33. BD*( 3) C 3- C 4 4.06 0.67 0.046 18. BD ( 1) C 5- C 6 34. BD*( 1) C 4- C 5 0.96 1.00 0.028 18. BD ( 1) C 5- C 6 71. RY ( 1) C 4 1.85 1.57 0.048 19. BD ( 1) C 5- H 10 31. BD*( 1) C 3- C 4 2.22 1.48 0.051 19. BD ( 1) C 5- H 10 32. BD*( 2) C 3- C 4 3.76 0.62 0.043 19. BD ( 1) C 5- H 10 33. BD*( 3) C 3- C 4 2.21 0.62 0.033 19. BD ( 1) C 5- H 10 34. BD*( 1) C 4- C 5 0.52 0.95 0.020 19. BD ( 1) C 5- H 10 39. BD*( 1) C 6- H 8 2.53 0.93 0.043 19. BD ( 1) C 5- H 10 72. RY ( 2) C 4 0.91 1.46 0.033 19. BD ( 1) C 5- H 10 91. RY ( 1) C 6 0.55 1.40 0.025 20. BD ( 1) C 5- H 11 31. BD*( 1) C 3- C 4 2.23 1.48 0.051 20. BD ( 1) C 5- H 11 32. BD*( 2) C 3- C 4 5.12 0.62 0.050 20. BD ( 1) C 5- H 11 33. BD*( 3) C 3- C 4 0.81 0.62 0.020 20. BD ( 1) C 5- H 11 34. BD*( 1) C 4- C 5 0.53 0.95 0.020 20. BD ( 1) C 5- H 11 40. BD*( 1) C 6- H 9 2.53 0.93 0.043 20. BD ( 1) C 5- H 11 72. RY ( 2) C 4 1.18 1.46 0.037 20. BD ( 1) C 5- H 11 91. RY ( 1) C 6 0.59 1.40 0.026 21. BD ( 1) C 6- H 7 34. BD*( 1) C 4- C 5 2.86 0.95 0.047 22. BD ( 1) C 6- H 8 36. BD*( 1) C 5- H 10 2.34 0.91 0.041 22. BD ( 1) C 6- H 8 81. RY ( 1) C 5 0.54 1.68 0.027 23. BD ( 1) C 6- H 9 37. BD*( 1) C 5- H 11 2.34 0.91 0.041 23. BD ( 1) C 6- H 9 81. RY ( 1) C 5 0.56 1.68 0.027 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H10) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.17862 2. CR ( 1) C 2 2.00000 -10.20256 3. CR ( 1) C 3 2.00000 -10.16562 4. CR ( 1) C 4 2.00000 -10.16562 5. CR ( 1) C 5 2.00000 -10.20256 6. CR ( 1) C 6 2.00000 -10.17862 7. BD ( 1) C 1- C 2 1.97988 -0.50902 33(v),31(v),61(v),28(g) 8. BD ( 1) C 1- H 14 1.98921 -0.46228 28(v) 9. BD ( 1) C 1- H 15 1.99164 -0.46101 30(v),51(v) 10. BD ( 1) C 1- H 16 1.99164 -0.46103 29(v),51(v) 11. BD ( 1) C 2- C 3 1.98381 -0.55981 31(g),34(v),73(v),25(v) 42(v),24(g) 12. BD ( 1) C 2- H 12 1.97025 -0.46236 32(v),27(v),31(v),62(v) 33(v),41(v),28(g) 13. BD ( 1) C 2- H 13 1.97005 -0.46236 32(v),26(v),31(v),33(v) 62(v),41(v),28(g) 14. BD ( 1) C 3- C 4 1.98246 -0.65827 28(g),34(g) 15. BD ( 2) C 3- C 4 1.96692 -0.25426 29(v),37(v),30(v),36(v) 16. BD ( 3) C 3- C 4 1.96387 -0.25385 24(v),35(v),30(v),36(v) 17. BD ( 1) C 4- C 5 1.98381 -0.55981 31(g),28(v),63(v),38(v) 92(v),35(g) 18. BD ( 1) C 5- C 6 1.97988 -0.50902 33(v),31(v),71(v),34(g) 19. BD ( 1) C 5- H 10 1.97005 -0.46235 32(v),39(v),31(v),33(v) 72(v),91(v),34(g) 20. BD ( 1) C 5- H 11 1.97025 -0.46236 32(v),40(v),31(v),72(v) 33(v),91(v),34(g) 21. BD ( 1) C 6- H 7 1.98921 -0.46228 34(v) 22. BD ( 1) C 6- H 8 1.99164 -0.46101 36(v),81(v) 23. BD ( 1) C 6- H 9 1.99164 -0.46103 37(v),81(v) ------ non-Lewis ---------------------------------- 24. BD*( 1) C 1- C 2 0.01163 0.37886 25. BD*( 1) C 1- H 14 0.00567 0.45897 26. BD*( 1) C 1- H 15 0.00686 0.46279 27. BD*( 1) C 1- H 16 0.00685 0.46280 28. BD*( 1) C 2- C 3 0.01712 0.48655 29. BD*( 1) C 2- H 12 0.01728 0.45033 30. BD*( 1) C 2- H 13 0.01719 0.45033 31. BD*( 1) C 3- C 4 0.02378 1.02171 32. BD*( 2) C 3- C 4 0.05389 0.15758 33. BD*( 3) C 3- C 4 0.04774 0.15933 34. BD*( 1) C 4- C 5 0.01712 0.48655 35. BD*( 1) C 5- C 6 0.01163 0.37886 36. BD*( 1) C 5- H 10 0.01719 0.45033 37. BD*( 1) C 5- H 11 0.01728 0.45033 38. BD*( 1) C 6- H 7 0.00567 0.45897 39. BD*( 1) C 6- H 8 0.00686 0.46280 40. BD*( 1) C 6- H 9 0.00685 0.46280 41. RY ( 1) C 1 0.00129 0.93651 42. RY ( 2) C 1 0.00123 0.92017 43. RY ( 3) C 1 0.00017 1.09176 44. RY ( 4) C 1 0.00013 1.75295 45. RY ( 5) C 1 0.00002 1.91393 46. RY ( 6) C 1 0.00001 1.83796 47. RY ( 7) C 1 0.00000 1.77895 48. RY ( 8) C 1 0.00000 3.67650 49. RY ( 9) C 1 0.00000 1.55205 50. RY (10) C 1 0.00000 2.07758 51. RY ( 1) C 2 0.00185 1.21791 52. RY ( 2) C 2 0.00110 1.35521 53. RY ( 3) C 2 0.00092 1.08345 54. RY ( 4) C 2 0.00038 1.86776 55. RY ( 5) C 2 0.00018 2.12080 56. RY ( 6) C 2 0.00008 1.49993 57. RY ( 7) C 2 0.00001 1.77780 58. RY ( 8) C 2 0.00000 3.46181 59. RY ( 9) C 2 0.00000 1.79924 60. RY (10) C 2 0.00000 2.12187 61. RY ( 1) C 3 0.00342 1.06378 62. RY ( 2) C 3 0.00208 1.00036 63. RY ( 3) C 3 0.00195 1.74571 64. RY ( 4) C 3 0.00042 1.20627 65. RY ( 5) C 3 0.00004 3.34717 66. RY ( 6) C 3 0.00002 2.08283 67. RY ( 7) C 3 0.00001 1.92234 68. RY ( 8) C 3 0.00001 1.76046 69. RY ( 9) C 3 0.00000 2.88627 70. RY (10) C 3 0.00000 1.82038 71. RY ( 1) C 4 0.00342 1.06377 72. RY ( 2) C 4 0.00208 1.00037 73. RY ( 3) C 4 0.00195 1.74571 74. RY ( 4) C 4 0.00042 1.20627 75. RY ( 5) C 4 0.00004 3.34717 76. RY ( 6) C 4 0.00002 2.08283 77. RY ( 7) C 4 0.00001 1.92234 78. RY ( 8) C 4 0.00001 1.76046 79. RY ( 9) C 4 0.00000 2.88627 80. RY (10) C 4 0.00000 1.82038 81. RY ( 1) C 5 0.00185 1.21791 82. RY ( 2) C 5 0.00110 1.35521 83. RY ( 3) C 5 0.00092 1.08345 84. RY ( 4) C 5 0.00038 1.86776 85. RY ( 5) C 5 0.00018 2.12080 86. RY ( 6) C 5 0.00008 1.49992 87. RY ( 7) C 5 0.00001 1.77780 88. RY ( 8) C 5 0.00000 3.46180 89. RY ( 9) C 5 0.00000 1.79924 90. RY (10) C 5 0.00000 2.12187 91. RY ( 1) C 6 0.00129 0.93651 92. RY ( 2) C 6 0.00123 0.92017 93. RY ( 3) C 6 0.00017 1.09176 94. RY ( 4) C 6 0.00013 1.75296 95. RY ( 5) C 6 0.00002 1.91393 96. RY ( 6) C 6 0.00001 1.83796 97. RY ( 7) C 6 0.00000 1.77895 98. RY ( 8) C 6 0.00000 3.67649 99. RY ( 9) C 6 0.00000 1.55205 100. RY (10) C 6 0.00000 2.07758 101. RY ( 1) H 7 0.00103 0.65475 102. RY ( 1) H 8 0.00105 0.65938 103. RY ( 1) H 9 0.00105 0.65923 104. RY ( 1) H 10 0.00155 0.65450 105. RY ( 1) H 11 0.00156 0.65460 106. RY ( 1) H 12 0.00156 0.65460 107. RY ( 1) H 13 0.00155 0.65450 108. RY ( 1) H 14 0.00103 0.65475 109. RY ( 1) H 15 0.00105 0.65938 110. RY ( 1) H 16 0.00105 0.65923 ------------------------------- Total Lewis 45.66622 ( 99.2744%) Valence non-Lewis 0.29064 ( 0.6318%) Rydberg non-Lewis 0.04315 ( 0.0938%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 2 12 S 2 13 T 3 4 S 4 5 S 5 6 S 5 10 S 5 11 S 6 7 S 6 8 S 6 9 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2401577 words of 99951294 available 17 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 33 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.33378, f(w)=0.90993 converged after 47 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.33378 0.01215 0.90993 0.94025 0.94025 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 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 1 1 0 0 0 3. C 0 1 0 3 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 3 0 1 0 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 1 0 1 0 0 0 1 1 0 0 0 0 0 6. C 0 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 12. H 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 14. H 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 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 84.39 2 (2) 1.00 C 2- C 3, ( C 2- H 13), ( C 3- C 4), C 4 3 (2) 1.00 ( C 3- C 4), C 4- C 5, ( C 5- H 10), C 3 4 (2) 1.00 C 2- C 3, ( C 2- H 12), ( C 3- C 4), C 4 5 (2) 1.00 ( C 3- C 4), C 4- C 5, ( C 5- H 11), C 3 6 (2) 0.93 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 7 (2) 0.93 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 8 0.62 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 9 0.62 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 10 0.53 C 2- C 3, ( C 2- H 12), ( C 3- C 4), H 12 11 0.53 ( C 3- C 4), C 4- C 5, ( C 5- H 11), H 11 12 (2) 0.53 C 2- C 3, ( C 2- H 13), ( C 3- C 4), H 13 13 (2) 0.53 ( C 3- C 4), C 4- C 5, ( C 5- H 10), H 10 14 0.47 C 1- C 2, ( C 1- H 14), ( C 2- C 3), C 3 15 0.47 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 16 0.42 C 1- C 2, ( C 1- H 15), ( C 2- H 13), H 15 17 0.42 C 5- C 6, ( C 5- H 10), ( C 6- H 8), H 8 18 0.41 C 1- C 2, ( C 1- H 16), ( C 2- H 12), H 16 19 0.41 C 5- C 6, ( C 5- H 11), ( C 6- H 9), H 9 20 0.40 ( C 2- C 3), ( C 3- C 4), C 2, C 3 21 0.40 ( C 3- C 4), ( C 4- C 5), C 4, C 5 22 0.38 C 1- C 2, ( C 1- H 16), ( C 2- H 12), H 12 23 0.38 C 5- C 6, ( C 5- H 11), ( C 6- H 9), H 11 24 0.38 C 1- C 2, ( C 1- H 15), ( C 2- H 13), H 13 25 0.38 C 5- C 6, ( C 5- H 10), ( C 6- H 8), H 10 26 0.36 C 1- C 2, ( C 1- H 14), ( C 2- C 3), H 14 27 0.36 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 28 0.31 ( C 2- C 3), ( C 3- C 4), C 3, C 4 29 0.31 ( C 3- C 4), ( C 4- C 5), C 3, C 4 30-31 0.12 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0062 1.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9562 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0085 0.0046 1.0296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9562 --- 0.9794 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0523 --- 0.0502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0296 0.0443 2.8945 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9794 --- 2.8933 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0502 --- 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 2.8945 0.0443 1.0296 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 2.8933 --- 0.9794 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0012 --- 0.0502 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0296 0.0046 1.0085 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9794 --- 0.9562 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0502 --- 0.0523 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.0085 0.0062 0.9918 0.9921 0.9921 c 0.0000 0.0000 0.0000 0.0000 0.9562 --- 0.7630 0.7585 0.7588 i 0.0000 0.0000 0.0000 0.0000 0.0523 --- 0.2288 0.2335 0.2334 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9918 0.0036 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7630 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2288 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9921 0.0000 0.0042 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7585 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2335 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9921 0.0000 0.0000 0.0041 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7588 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2334 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9767 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7258 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2510 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.9768 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7259 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2508 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2335 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 0.7588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.9918 0.9921 0.9921 c 0.0000 0.0000 0.0000 0.0000 0.7630 0.7585 0.7588 i 0.0000 0.0000 0.0000 0.0000 0.2288 0.2335 0.2334 2. C t 0.0000 0.0000 0.9768 0.9767 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7259 0.7258 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2508 0.2510 0.0000 0.0000 0.0000 3. C t 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 4. C t 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 5. C t 0.9767 0.9768 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7258 0.7259 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2510 0.2508 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 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 7. H t 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 8. H t 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 9. H t 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 10. H t 0.0090 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 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 c 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 12. H t 0.0000 0.0000 0.0091 0.0000 0.0000 0.0000 0.0000 c 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 13. H t 0.0000 0.0000 0.0000 0.0090 0.0000 0.0000 0.0000 c 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 14. H t 0.0000 0.0000 0.0000 0.0000 0.0036 0.0000 0.0000 c 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 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 0.0000 c 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 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 c 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 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9845 3.2365 0.7480 2. C 3.9916 3.3873 0.6043 3. C 3.9241 3.8727 0.0514 4. C 3.9241 3.8727 0.0514 5. C 3.9916 3.3873 0.6043 6. C 3.9845 3.2365 0.7480 7. H 0.9918 0.7630 0.2288 8. H 0.9921 0.7585 0.2335 9. H 0.9921 0.7588 0.2334 10. H 0.9767 0.7258 0.2510 11. H 0.9768 0.7259 0.2508 12. H 0.9768 0.7259 0.2508 13. H 0.9767 0.7258 0.2510 14. H 0.9918 0.7630 0.2288 15. H 0.9921 0.7585 0.2335 16. H 0.9921 0.7588 0.2334 $NRTSTR STR ! Wgt = 84.39% BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 2 12 S 2 13 T 3 4 S 4 5 S 5 6 S 5 10 S 5 11 S 6 7 S 6 8 S 6 9 END END $END Maximum scratch memory used by NBO was 2549806 words Maximum scratch memory used by G09NBO was 69866 words Read Unf file /scratch/webmo-13362/114324/Gau-26007.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C6H10 3-hexyne C2 NAtoms= 16 NBasis= 110 NBsUse= 110 ICharg= 0 Multip= 1 NE= 46 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= 16 LenBuf= 4000 N= 16 0 0 0 0 Recovered energy= -234.606054150 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-31G(d)\C6H10\BESSELMAN\26-Apr-2017\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C6H10 3-hexyne C2\\0,1\C,0,0.,0.,0.\C,0,-1.026304,-1.131874,-0.194925\ C,0,-2.412855,-0.657411,-0.197985\C,0,-3.548275,-0.237699,-0.19797\C,0 ,-4.934826,0.236763,-0.194877\C,0,-5.96113,-0.895125,-0.000038\H,0,-6. 980059,-0.492226,-0.003631\H,0,-5.880539,-1.636111,-0.801806\H,0,-5.79 7196,-1.409861,0.952093\H,0,-5.06377,0.98553,0.599249\H,0,-5.145373,0. 760645,-1.137818\H,0,-0.815756,-1.655685,-1.137905\H,0,-0.897361,-1.88 0699,0.599146\H,0,1.018929,-0.402898,-0.003622\H,0,-0.08059,0.741046,- 0.801714\H,0,-0.163935,0.514666,0.952169\\Version=EM64L-G09RevD.01\Sta te=1-A\HF=-234.6060542\RMSD=5.021e-09\Dipole=0.0000001,-0.0000006,0.00 75332\Quadrupole=2.3412552,-1.0869258,-1.2543295,-1.4434894,-0.00005,0 .000006\PG=C01 [X(C6H10)]\\@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 0 minutes 15.6 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 26 05:44:41 2017.