Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/CopeRNX/Gau-2340.inp" -scrdir="/Users/yf1411/Documents/Physical/CopeRNX/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 2364. 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. 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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: EM64M-G09RevD.01 24-Apr-2013 5-Feb-2014 ****************************************** %chk=app_2MO.chk -------------------------------------------- # rhf/3-21g pop=(nbo,full) geom=connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; --------------------- APP 1,5 HEXADIENE- MO --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00017 2.80908 -0.36814 H 0.47339 2.60224 -1.30508 H -0.41944 3.77585 -0.1825 C 0.53453 0.45516 0.31624 H 0.86673 0.0273 1.23899 H 1.36438 0.54876 -0.35271 C -0.53453 -0.45516 -0.31624 H -0.86673 -0.0273 -1.23899 H -1.36438 -0.54876 0.35271 C -0.06891 1.84659 0.58342 H -0.54247 2.05343 1.52037 C 0.06891 -1.84659 -0.58342 C 0.00017 -2.80908 0.36814 H 0.41944 -3.77585 0.1825 H -0.47339 -2.60224 1.30508 H 0.54247 -2.05343 -1.52037 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000167 2.809078 -0.368136 2 1 0 0.473387 2.602239 -1.305080 3 1 0 -0.419444 3.775849 -0.182496 4 6 0 0.534527 0.455164 0.316238 5 1 0 0.866734 0.027299 1.238989 6 1 0 1.364378 0.548759 -0.352707 7 6 0 -0.534527 -0.455164 -0.316238 8 1 0 -0.866734 -0.027299 -1.238989 9 1 0 -1.364378 -0.548759 0.352707 10 6 0 -0.068914 1.846592 0.583422 11 1 0 -0.542467 2.053432 1.520367 12 6 0 0.068914 -1.846592 -0.583422 13 6 0 0.000167 -2.809078 0.368136 14 1 0 0.419444 -3.775849 0.182496 15 1 0 -0.473387 -2.602239 1.305080 16 1 0 0.542467 -2.053432 -1.520367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 2.691159 3.490808 0.000000 5 H 3.327561 3.641061 4.210285 1.070000 0.000000 6 H 2.640315 2.432624 3.691219 1.070000 1.747303 7 C 3.308098 3.367701 4.234690 1.540000 2.148263 8 H 3.091012 2.952077 3.972427 2.148263 3.024610 9 H 3.695370 4.006798 4.458876 2.148263 2.468846 10 C 1.355200 2.105120 2.105120 1.540000 2.148263 11 H 2.105120 3.052261 2.425200 2.272510 2.483995 12 C 4.661157 4.525095 5.657833 2.514810 2.732978 13 C 5.666196 5.683831 6.621218 3.308098 3.091012 14 H 6.621218 6.549488 7.606910 4.234690 3.972427 15 H 5.683831 5.898805 6.549488 3.367701 2.952077 16 H 5.026538 4.661158 6.057696 3.109057 3.471114 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.468846 1.070000 0.000000 9 H 3.024610 1.070000 1.747303 0.000000 10 C 2.148263 2.514810 2.732978 2.732978 0.000000 11 H 3.067328 3.109057 3.471114 2.968226 1.070000 12 C 2.732978 1.540000 2.148263 2.148263 3.875582 13 C 3.695370 2.509019 3.327561 2.640315 4.661157 14 H 4.458876 3.490808 4.210285 3.691219 5.657833 15 H 4.006798 2.691159 3.641061 2.432624 4.525095 16 H 2.968226 2.272510 2.483995 3.067328 4.473243 11 12 13 14 15 11 H 0.000000 12 C 4.473243 0.000000 13 C 5.026538 1.355200 0.000000 14 H 6.057696 2.105120 1.070000 0.000000 15 H 4.661158 2.105120 1.070000 1.853294 0.000000 16 H 5.223932 1.070000 2.105120 2.425200 3.052261 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000167 2.809078 -0.368136 2 1 0 0.473387 2.602239 -1.305080 3 1 0 -0.419444 3.775849 -0.182496 4 6 0 0.534527 0.455164 0.316238 5 1 0 0.866734 0.027299 1.238989 6 1 0 1.364378 0.548759 -0.352707 7 6 0 -0.534527 -0.455164 -0.316238 8 1 0 -0.866734 -0.027299 -1.238989 9 1 0 -1.364378 -0.548759 0.352707 10 6 0 -0.068914 1.846592 0.583422 11 1 0 -0.542467 2.053432 1.520367 12 6 0 0.068914 -1.846592 -0.583422 13 6 0 0.000167 -2.809078 0.368136 14 1 0 0.419444 -3.775849 0.182496 15 1 0 -0.473387 -2.602239 1.305080 16 1 0 0.542467 -2.053432 -1.520367 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781191 1.4814249 1.4308005 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8816315809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.00D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.682792792 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17707 -11.17680 -11.16486 -11.16464 -11.16028 Alpha occ. eigenvalues -- -11.16027 -1.09430 -1.04077 -0.96654 -0.86334 Alpha occ. eigenvalues -- -0.75795 -0.75725 -0.66595 -0.62825 -0.61003 Alpha occ. eigenvalues -- -0.56484 -0.54674 -0.52998 -0.51348 -0.48625 Alpha occ. eigenvalues -- -0.45901 -0.36317 -0.34195 Alpha virt. eigenvalues -- 0.17009 0.18826 0.27441 0.29485 0.31030 Alpha virt. eigenvalues -- 0.31812 0.34611 0.34875 0.37056 0.37865 Alpha virt. eigenvalues -- 0.38376 0.39446 0.44134 0.50076 0.51900 Alpha virt. eigenvalues -- 0.55772 0.57806 0.85271 0.91033 0.93309 Alpha virt. eigenvalues -- 0.94372 0.98482 0.99411 1.01540 1.03419 Alpha virt. eigenvalues -- 1.08391 1.08581 1.09899 1.10491 1.12680 Alpha virt. eigenvalues -- 1.18400 1.23633 1.26748 1.31466 1.32725 Alpha virt. eigenvalues -- 1.35396 1.37294 1.39440 1.39515 1.40717 Alpha virt. eigenvalues -- 1.44405 1.46502 1.62618 1.64572 1.73278 Alpha virt. eigenvalues -- 1.78491 1.82295 1.98904 2.16305 2.25961 Alpha virt. eigenvalues -- 2.52071 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.17707 -11.17680 -11.16486 -11.16464 -11.16028 1 1 C 1S -0.00205 -0.00318 -0.02730 -0.01698 0.69758 2 2S -0.00295 -0.00313 -0.00376 -0.00214 0.06817 3 2PX -0.00012 0.00000 -0.00013 -0.00010 -0.00002 4 2PY 0.00094 0.00106 0.00081 0.00057 -0.00012 5 2PZ -0.00061 -0.00086 -0.00005 -0.00032 0.00004 6 3S 0.02097 0.02039 0.00552 0.00124 -0.04883 7 3PX 0.00206 0.00054 -0.00024 -0.00088 0.00027 8 3PY -0.01122 -0.00944 -0.00338 0.00047 0.00434 9 3PZ 0.00410 0.00616 0.00253 0.00202 -0.00395 10 2 H 1S -0.00139 -0.00110 -0.00040 0.00033 -0.00102 11 2S -0.00203 -0.00035 0.00056 0.00035 0.00883 12 3 H 1S -0.00021 -0.00055 -0.00010 -0.00031 -0.00112 13 2S 0.00234 0.00159 0.00133 0.00015 0.00879 14 4 C 1S 0.01241 -0.01283 0.69825 0.69801 0.01692 15 2S 0.00200 -0.00310 0.07576 0.07249 0.00144 16 2PX -0.00015 -0.00043 -0.00030 -0.00034 0.00021 17 2PY -0.00097 0.00118 0.00073 -0.00034 -0.00055 18 2PZ -0.00040 0.00048 0.00011 -0.00018 0.00027 19 3S 0.00704 0.01178 -0.08149 -0.05199 -0.00184 20 3PX -0.00029 0.00193 0.01181 -0.00124 -0.00102 21 3PY 0.01488 0.00221 0.00428 -0.00765 0.00111 22 3PZ 0.00301 -0.00261 0.00473 -0.00275 -0.00062 23 5 H 1S 0.00008 -0.00089 0.00141 -0.00043 -0.00011 24 2S 0.00100 0.00042 0.01009 0.01133 0.00199 25 6 H 1S -0.00018 -0.00160 0.00146 -0.00042 -0.00014 26 2S 0.00012 -0.00197 0.00970 0.01143 0.00064 27 7 C 1S -0.01241 -0.01283 -0.69825 0.69801 0.01692 28 2S -0.00200 -0.00310 -0.07576 0.07249 0.00144 29 2PX -0.00015 0.00043 -0.00030 0.00034 -0.00021 30 2PY -0.00097 -0.00118 0.00073 0.00034 0.00055 31 2PZ -0.00040 -0.00048 0.00011 0.00018 -0.00027 32 3S -0.00704 0.01178 0.08149 -0.05199 -0.00184 33 3PX -0.00029 -0.00193 0.01181 0.00124 0.00102 34 3PY 0.01488 -0.00221 0.00428 0.00765 -0.00111 35 3PZ 0.00301 0.00261 0.00473 0.00275 0.00062 36 8 H 1S -0.00008 -0.00089 -0.00141 -0.00043 -0.00011 37 2S -0.00100 0.00042 -0.01009 0.01133 0.00199 38 9 H 1S 0.00018 -0.00160 -0.00146 -0.00042 -0.00014 39 2S -0.00012 -0.00197 -0.00970 0.01143 0.00064 40 10 C 1S 0.69811 0.69782 -0.01252 0.01222 0.00313 41 2S 0.07107 0.06901 -0.00088 -0.00077 -0.00234 42 2PX 0.00021 0.00007 0.00002 -0.00012 -0.00011 43 2PY -0.00069 -0.00025 -0.00077 0.00028 -0.00097 44 2PZ -0.00091 -0.00061 -0.00033 0.00024 0.00117 45 3S -0.05982 -0.05013 0.00914 0.01370 0.01711 46 3PX -0.00520 -0.00195 0.00292 0.00480 0.00050 47 3PY 0.00364 -0.00336 -0.01090 -0.01019 0.00690 48 3PZ 0.01081 0.00839 0.00027 -0.00277 -0.00706 49 11 H 1S -0.00134 -0.00153 -0.00056 -0.00039 -0.00073 50 2S 0.00590 0.00716 0.00102 0.00140 0.00085 51 12 C 1S -0.69811 0.69782 0.01252 0.01222 0.00313 52 2S -0.07107 0.06901 0.00088 -0.00077 -0.00234 53 2PX 0.00021 -0.00007 0.00002 0.00012 0.00011 54 2PY -0.00069 0.00025 -0.00077 -0.00028 0.00097 55 2PZ -0.00091 0.00061 -0.00033 -0.00024 -0.00117 56 3S 0.05982 -0.05013 -0.00914 0.01370 0.01711 57 3PX -0.00520 0.00195 0.00292 -0.00480 -0.00050 58 3PY 0.00364 0.00336 -0.01090 0.01019 -0.00690 59 3PZ 0.01081 -0.00839 0.00027 0.00277 0.00706 60 13 C 1S 0.00205 -0.00318 0.02730 -0.01698 0.69758 61 2S 0.00295 -0.00313 0.00376 -0.00214 0.06817 62 2PX -0.00012 0.00000 -0.00013 0.00010 0.00002 63 2PY 0.00094 -0.00106 0.00081 -0.00057 0.00012 64 2PZ -0.00061 0.00086 -0.00005 0.00032 -0.00004 65 3S -0.02097 0.02039 -0.00552 0.00124 -0.04883 66 3PX 0.00206 -0.00054 -0.00024 0.00088 -0.00027 67 3PY -0.01122 0.00944 -0.00338 -0.00047 -0.00434 68 3PZ 0.00410 -0.00616 0.00253 -0.00202 0.00395 69 14 H 1S 0.00021 -0.00055 0.00010 -0.00031 -0.00112 70 2S -0.00234 0.00159 -0.00133 0.00015 0.00879 71 15 H 1S 0.00139 -0.00110 0.00040 0.00033 -0.00102 72 2S 0.00203 -0.00035 -0.00056 0.00035 0.00883 73 16 H 1S 0.00134 -0.00153 0.00056 -0.00039 -0.00073 74 2S -0.00590 0.00716 -0.00102 0.00140 0.00085 6 7 8 9 10 O O O O O Eigenvalues -- -11.16027 -1.09430 -1.04077 -0.96654 -0.86334 1 1 C 1S 0.69724 -0.06031 -0.10510 0.11258 0.08330 2 2S 0.06806 0.06729 0.11558 -0.12080 -0.08570 3 2PX -0.00004 0.00015 -0.00146 0.00589 0.01040 4 2PY -0.00003 -0.03899 -0.05175 0.02628 -0.01995 5 2PZ 0.00008 0.02891 0.04619 -0.03895 0.00204 6 3S -0.04877 0.11731 0.22273 -0.27201 -0.24407 7 3PX 0.00045 0.00082 -0.00465 0.00441 0.00561 8 3PY 0.00368 -0.00304 0.00224 -0.00021 -0.00045 9 3PZ -0.00424 -0.00158 0.01016 -0.01347 -0.00228 10 2 H 1S -0.00116 0.02860 0.05231 -0.05948 -0.05588 11 2S 0.00876 0.00071 0.00786 -0.01087 -0.01896 12 3 H 1S -0.00104 0.02440 0.04816 -0.06536 -0.06886 13 2S 0.00911 -0.00342 -0.00271 -0.01143 -0.02877 14 4 C 1S 0.02713 -0.12093 -0.04815 -0.09478 -0.11571 15 2S 0.00190 0.11619 0.04202 0.08642 0.09897 16 2PX 0.00017 -0.03032 -0.00136 -0.01598 0.05544 17 2PY -0.00061 -0.00225 0.05664 -0.04702 0.04685 18 2PZ 0.00007 -0.01355 0.00947 -0.01213 0.04983 19 3S -0.00005 0.30302 0.13930 0.28349 0.42226 20 3PX -0.00069 -0.01524 -0.01130 -0.00848 0.00242 21 3PY 0.00093 0.01643 -0.00954 -0.00077 0.00320 22 3PZ 0.00061 0.00515 -0.00726 -0.00358 0.01271 23 5 H 1S 0.00001 0.05696 0.01830 0.05567 0.09245 24 2S 0.00030 -0.00687 -0.00377 0.00646 0.02848 25 6 H 1S -0.00017 0.05952 0.02505 0.05026 0.07886 26 2S 0.00045 -0.00152 0.00133 0.00098 0.02045 27 7 C 1S -0.02713 -0.12093 0.04815 -0.09478 0.11571 28 2S -0.00190 0.11619 -0.04202 0.08642 -0.09897 29 2PX 0.00017 0.03032 -0.00136 0.01598 0.05544 30 2PY -0.00061 0.00225 0.05664 0.04702 0.04685 31 2PZ 0.00007 0.01355 0.00947 0.01213 0.04983 32 3S 0.00005 0.30302 -0.13930 0.28349 -0.42226 33 3PX -0.00069 0.01524 -0.01130 0.00848 0.00242 34 3PY 0.00093 -0.01643 -0.00954 0.00077 0.00320 35 3PZ 0.00061 -0.00515 -0.00726 0.00358 0.01271 36 8 H 1S -0.00001 0.05696 -0.01830 0.05567 -0.09245 37 2S -0.00030 -0.00687 0.00377 0.00646 -0.02848 38 9 H 1S 0.00017 0.05952 -0.02505 0.05026 -0.07886 39 2S -0.00045 -0.00152 -0.00133 0.00098 -0.02045 40 10 C 1S 0.00125 -0.09248 -0.11943 0.06250 -0.02758 41 2S -0.00220 0.10316 0.12512 -0.06422 0.02705 42 2PX -0.00015 0.01334 0.00910 0.01259 0.03219 43 2PY -0.00108 -0.01287 0.03491 -0.10403 -0.10572 44 2PZ 0.00114 -0.03185 -0.04536 0.04172 0.04489 45 3S 0.01603 0.17278 0.27780 -0.16684 0.07723 46 3PX 0.00046 -0.00416 0.01043 -0.00447 0.01413 47 3PY 0.00772 0.01400 -0.00245 -0.01222 -0.02523 48 3PZ -0.00690 -0.00786 -0.02129 0.01755 0.01174 49 11 H 1S -0.00071 0.04106 0.05782 -0.03539 0.02298 50 2S 0.00096 0.00021 0.00930 -0.00967 0.00849 51 12 C 1S -0.00125 -0.09248 0.11943 0.06250 0.02758 52 2S 0.00220 0.10316 -0.12512 -0.06422 -0.02705 53 2PX -0.00015 -0.01334 0.00910 -0.01259 0.03219 54 2PY -0.00108 0.01287 0.03491 0.10403 -0.10572 55 2PZ 0.00114 0.03185 -0.04536 -0.04172 0.04489 56 3S -0.01603 0.17278 -0.27780 -0.16684 -0.07723 57 3PX 0.00046 0.00416 0.01043 0.00447 0.01413 58 3PY 0.00772 -0.01400 -0.00245 0.01222 -0.02523 59 3PZ -0.00690 0.00786 -0.02129 -0.01755 0.01174 60 13 C 1S -0.69724 -0.06031 0.10510 0.11258 -0.08330 61 2S -0.06806 0.06729 -0.11558 -0.12080 0.08570 62 2PX -0.00004 -0.00015 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0.38430 67 3PY -0.00357 -0.55264 -0.63629 -0.72451 -0.91460 68 3PZ 0.20779 -0.07124 -0.98469 -0.83373 -0.03684 69 14 H 1S 0.14182 0.21834 0.12287 0.32571 0.43850 70 2S -0.00731 -0.42766 -0.65286 -0.86703 -0.91708 71 15 H 1S -0.19923 -0.02444 -0.33316 -0.38927 0.05669 72 2S 0.19991 0.26480 0.90046 0.91177 0.22946 73 16 H 1S 0.23330 -0.11082 -0.33371 0.06846 0.24708 74 2S 0.47627 0.78092 0.67250 0.03197 -0.13925 61 62 63 64 65 V V V V V Eigenvalues -- 1.39440 1.39515 1.40717 1.44405 1.46502 1 1 C 1S 0.01472 0.01676 -0.00450 0.02002 0.00823 2 2S -0.08268 -0.04942 -0.05103 -0.04976 -0.02282 3 2PX -0.10031 -0.13040 0.01700 -0.04238 0.03020 4 2PY -0.06904 -0.09490 0.14556 -0.28552 -0.14922 5 2PZ 0.19678 0.37832 -0.04852 0.25310 0.09571 6 3S -0.08895 -0.28838 -0.35344 -0.31982 -0.10084 7 3PX 0.15243 0.14654 0.04010 0.10002 -0.04040 8 3PY 0.23177 0.34466 -0.16695 0.59095 0.34616 9 3PZ -0.32156 -0.62237 -0.05978 -0.64310 -0.26006 10 2 H 1S 0.16684 0.40159 -0.24995 0.37986 0.14814 11 2S -0.32763 -0.65030 0.24009 -0.62911 -0.25025 12 3 H 1S 0.12782 0.10600 0.05381 0.24078 0.08496 13 2S -0.13833 -0.11165 0.08645 -0.40243 -0.24306 14 4 C 1S 0.01965 0.01073 -0.01207 -0.03931 -0.06429 15 2S -0.06316 -0.03745 0.00740 0.10272 0.36066 16 2PX -0.20318 -0.07951 -0.10417 0.29873 0.47675 17 2PY -0.12714 -0.00544 -0.08160 -0.07690 -0.19162 18 2PZ 0.22634 0.10234 0.45398 0.16631 0.07169 19 3S 0.02746 -0.06952 0.16561 -0.03727 -0.23617 20 3PX 0.16281 0.07973 0.03584 -0.45298 -0.86151 21 3PY 0.15470 -0.08358 0.01742 0.35123 0.19502 22 3PZ -0.24266 -0.03763 -0.42044 -0.06126 -0.16334 23 5 H 1S -0.02478 0.08647 -0.64448 -0.49589 -0.44859 24 2S 0.19162 -0.04348 0.86692 0.61347 0.71745 25 6 H 1S 0.44897 0.06497 0.44675 -0.38644 -0.55766 26 2S -0.54235 -0.09559 -0.73859 0.49002 0.88508 27 7 C 1S 0.01965 -0.01073 0.01207 -0.03931 0.06429 28 2S -0.06316 0.03745 -0.00740 0.10272 -0.36066 29 2PX 0.20318 -0.07951 -0.10417 -0.29873 0.47675 30 2PY 0.12714 -0.00544 -0.08160 0.07690 -0.19162 31 2PZ 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0.16684 -0.40159 0.24995 0.37986 -0.14814 72 2S -0.32763 0.65030 -0.24009 -0.62911 0.25025 73 16 H 1S -0.53245 0.51536 -0.08883 0.02349 -0.02048 74 2S 0.91272 -0.97675 -0.14602 0.00168 0.02846 66 67 68 69 70 V V V V V Eigenvalues -- 1.62618 1.64572 1.73278 1.78491 1.82295 1 1 C 1S 0.02012 0.01521 0.00917 0.01742 0.01264 2 2S -0.59462 -0.41815 -0.57454 -1.12070 -0.54617 3 2PX -0.01691 -0.07369 0.12295 0.04321 -0.04277 4 2PY -0.07668 0.01427 -0.22220 -0.03567 0.15246 5 2PZ 0.15293 0.15232 -0.06004 -0.05908 -0.06931 6 3S 0.90580 0.61909 1.62801 2.06999 -0.07170 7 3PX 0.45167 0.75836 -0.76137 -0.46247 -0.03733 8 3PY -0.42293 -0.80401 0.86381 0.40324 0.16239 9 3PZ -0.77179 -1.04023 1.04216 0.77434 0.04198 10 2 H 1S -0.18910 -0.33872 0.41629 0.28425 0.07708 11 2S -0.57064 -0.64872 0.08832 -0.16360 -0.04055 12 3 H 1S 0.46068 0.54422 -0.35955 -0.19856 -0.00625 13 2S -0.23764 0.05292 -0.74246 -0.66110 -0.13299 14 4 C 1S 0.00484 -0.01696 0.02114 0.01198 0.00547 15 2S -0.18663 -0.11410 -0.20911 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-0.12934 -2.17905 36 8 H 1S 0.25717 0.06334 0.36510 -0.01244 -0.48081 37 2S -0.25298 0.09681 0.22991 0.06812 -0.65229 38 9 H 1S -0.01901 0.11776 -0.18496 -0.04038 0.53861 39 2S -0.21939 0.03788 -0.24276 0.02057 0.48194 40 10 C 1S 0.01217 0.00353 0.01257 0.00063 0.00278 41 2S -0.68041 -0.41941 -0.12992 -0.26501 -0.10306 42 2PX 0.14037 0.19203 -0.08788 -0.06460 -0.05241 43 2PY -0.13250 -0.16889 0.30702 0.21742 0.00591 44 2PZ -0.19187 -0.19917 0.04874 0.05060 0.16376 45 3S 0.93115 0.68037 -0.43723 -0.02508 -0.06844 46 3PX -0.67693 -0.92599 0.48055 0.54484 0.48230 47 3PY 0.64693 0.98686 -1.45060 -1.30267 0.28303 48 3PZ 1.01412 1.15943 -0.05227 -0.34163 -1.45821 49 11 H 1S -0.23848 -0.38672 0.24220 0.29610 0.46146 50 2S -0.78196 -0.76424 0.14000 0.16046 0.43536 51 12 C 1S 0.01217 -0.00353 0.01257 -0.00063 0.00278 52 2S -0.68041 0.41941 -0.12992 0.26501 -0.10306 53 2PX -0.14037 0.19203 0.08788 -0.06460 0.05241 54 2PY 0.13250 -0.16889 -0.30702 0.21742 -0.00591 55 2PZ 0.19187 -0.19917 -0.04874 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-- 1.98904 2.16305 2.25961 2.52071 1 1 C 1S -0.00483 0.01349 -0.01375 0.00771 2 2S -0.80664 0.53152 -0.34892 0.21847 3 2PX -0.02217 0.02051 -0.00229 0.02157 4 2PY 0.07305 0.03055 -0.02733 -0.10352 5 2PZ -0.00618 -0.03727 0.04026 0.00603 6 3S 2.26877 -2.10761 1.57378 -0.59877 7 3PX 0.05201 -0.30813 0.22703 -0.00244 8 3PY -0.67448 0.91369 -0.76325 0.36585 9 3PZ 0.38377 -0.03380 0.02475 -0.23812 10 2 H 1S -0.09129 0.21446 -0.19963 0.05752 11 2S -0.28811 0.40530 -0.23591 -0.04276 12 3 H 1S -0.03394 -0.07003 0.06657 0.02779 13 2S -0.08587 -0.01304 0.04207 -0.12723 14 4 C 1S -0.00709 0.03952 -0.03792 -0.09835 15 2S 0.91325 0.25817 -1.11050 -1.62362 16 2PX -0.11274 0.02918 -0.01620 0.06226 17 2PY 0.11292 0.07224 0.23110 -0.14061 18 2PZ 0.00540 0.06803 0.08179 -0.01818 19 3S -1.25679 -1.72329 2.59549 4.59488 20 3PX 0.24558 0.22646 0.30394 -0.93072 21 3PY -0.32659 -1.08232 0.38061 -0.21820 22 3PZ -0.40972 -0.12974 -0.23427 -0.32820 23 5 H 1S 0.07319 0.08761 -0.10445 -0.33305 24 2S 0.30870 0.03233 -0.38524 -0.36843 25 6 H 1S -0.09893 0.12405 -0.26659 -0.34707 26 2S 0.20430 0.07500 -0.57408 -0.32176 27 7 C 1S -0.00709 -0.03952 -0.03792 0.09835 28 2S 0.91325 -0.25817 -1.11050 1.62362 29 2PX 0.11274 0.02918 0.01620 0.06226 30 2PY -0.11292 0.07224 -0.23110 -0.14061 31 2PZ -0.00540 0.06803 -0.08179 -0.01818 32 3S -1.25679 1.72329 2.59549 -4.59488 33 3PX -0.24558 0.22646 -0.30394 -0.93072 34 3PY 0.32659 -1.08232 -0.38061 -0.21820 35 3PZ 0.40972 -0.12974 0.23427 -0.32820 36 8 H 1S 0.07319 -0.08761 -0.10445 0.33305 37 2S 0.30870 -0.03233 -0.38524 0.36843 38 9 H 1S -0.09893 -0.12405 -0.26659 0.34707 39 2S 0.20430 -0.07500 -0.57408 0.32176 40 10 C 1S -0.00847 -0.03501 0.03111 0.02284 41 2S 0.63844 -1.35121 0.92601 -0.10850 42 2PX 0.01836 -0.06969 0.03529 -0.00509 43 2PY -0.02750 0.11609 -0.08202 0.12266 44 2PZ -0.10516 0.15478 -0.13260 0.05766 45 3S -1.35616 3.62889 -2.53669 -0.35578 46 3PX 0.00150 0.68812 -0.55601 -0.19687 47 3PY -0.78146 -0.64171 0.40434 0.81386 48 3PZ 0.80858 -1.26142 1.11782 -0.12670 49 11 H 1S -0.06946 0.02856 -0.07523 0.05655 50 2S 0.03015 0.09008 -0.12037 -0.08421 51 12 C 1S -0.00847 0.03501 0.03111 -0.02284 52 2S 0.63844 1.35121 0.92601 0.10850 53 2PX -0.01836 -0.06969 -0.03529 -0.00509 54 2PY 0.02750 0.11609 0.08202 0.12266 55 2PZ 0.10516 0.15478 0.13260 0.05766 56 3S -1.35616 -3.62889 -2.53669 0.35578 57 3PX -0.00150 0.68812 0.55601 -0.19687 58 3PY 0.78146 -0.64171 -0.40434 0.81386 59 3PZ -0.80858 -1.26142 -1.11782 -0.12670 60 13 C 1S -0.00483 -0.01349 -0.01375 -0.00771 61 2S -0.80664 -0.53152 -0.34892 -0.21847 62 2PX 0.02217 0.02051 0.00229 0.02157 63 2PY -0.07305 0.03055 0.02733 -0.10352 64 2PZ 0.00618 -0.03727 -0.04026 0.00603 65 3S 2.26877 2.10761 1.57378 0.59877 66 3PX -0.05201 -0.30813 -0.22703 -0.00244 67 3PY 0.67448 0.91369 0.76325 0.36585 68 3PZ -0.38377 -0.03380 -0.02475 -0.23812 69 14 H 1S -0.03394 0.07003 0.06657 -0.02779 70 2S -0.08587 0.01304 0.04207 0.12723 71 15 H 1S -0.09129 -0.21446 -0.19963 -0.05752 72 2S -0.28811 -0.40530 -0.23591 0.04276 73 16 H 1S -0.06946 -0.02856 -0.07523 -0.05655 74 2S 0.03015 -0.09008 -0.12037 0.08421 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.03569 2 2S 0.09674 0.11846 3 2PX -0.00031 -0.00007 0.23048 4 2PY 0.00238 -0.00947 -0.02152 0.29742 5 2PZ -0.00230 0.00994 -0.02655 -0.02340 0.29134 6 3S -0.36598 0.22703 0.00346 0.04497 -0.04822 7 3PX 0.00135 -0.00059 0.25490 0.00095 0.00270 8 3PY 0.00682 0.00362 -0.00239 0.21182 0.04115 9 3PZ -0.00879 0.00007 0.00332 0.03082 0.21345 10 2 H 1S -0.06367 0.06040 0.09083 -0.03548 -0.17986 11 2S 0.00543 0.01921 0.07211 -0.02084 -0.15292 12 3 H 1S -0.06297 0.06052 -0.07987 0.18749 0.03004 13 2S 0.00754 0.01805 -0.06303 0.16020 0.01075 14 4 C 1S -0.00473 0.00144 0.00328 -0.00921 0.00201 15 2S 0.00093 -0.00250 -0.00265 0.00777 -0.00138 16 2PX -0.00170 0.00135 -0.01758 -0.01366 0.00340 17 2PY 0.01222 -0.01345 -0.00945 0.03146 -0.02179 18 2PZ -0.00412 0.00410 -0.00296 -0.00715 -0.00436 19 3S 0.02649 -0.02201 -0.01942 0.06098 -0.02306 20 3PX 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0.45143 10 2 H 1S 0.47884 11 2S 0.31511 12 3 H 1S 0.47906 13 2S 0.31000 14 4 C 1S 1.98942 15 2S 0.34633 16 2PX 0.53884 17 2PY 0.52341 18 2PZ 0.55501 19 3S 1.13195 20 3PX 0.46462 21 3PY 0.35144 22 3PZ 0.54317 23 5 H 1S 0.47926 24 2S 0.29396 25 6 H 1S 0.47880 26 2S 0.29396 27 7 C 1S 1.98942 28 2S 0.34633 29 2PX 0.53884 30 2PY 0.52341 31 2PZ 0.55501 32 3S 1.13195 33 3PX 0.46462 34 3PY 0.35144 35 3PZ 0.54317 36 8 H 1S 0.47926 37 2S 0.29396 38 9 H 1S 0.47880 39 2S 0.29396 40 10 C 1S 1.98807 41 2S 0.38853 42 2PX 0.42462 43 2PY 0.56588 44 2PZ 0.56735 45 3S 0.93831 46 3PX 0.55637 47 3PY 0.32640 48 3PZ 0.47524 49 11 H 1S 0.48041 50 2S 0.29607 51 12 C 1S 1.98807 52 2S 0.38853 53 2PX 0.42462 54 2PY 0.56588 55 2PZ 0.56735 56 3S 0.93831 57 3PX 0.55637 58 3PY 0.32640 59 3PZ 0.47524 60 13 C 1S 1.98716 61 2S 0.39239 62 2PX 0.44304 63 2PY 0.57477 64 2PZ 0.56310 65 3S 0.95963 66 3PX 0.61656 67 3PY 0.43149 68 3PZ 0.45143 69 14 H 1S 0.47906 70 2S 0.31000 71 15 H 1S 0.47884 72 2S 0.31511 73 16 H 1S 0.48041 74 2S 0.29607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.224010 0.400323 0.394136 -0.089784 0.002573 -0.000156 2 H 0.400323 0.464663 -0.018968 -0.001955 0.000056 0.001547 3 H 0.394136 -0.018968 0.463025 0.002482 -0.000052 0.000046 4 C -0.089784 -0.001955 0.002482 5.464798 0.385362 0.393245 5 H 0.002573 0.000056 -0.000052 0.385362 0.490856 -0.021018 6 H -0.000156 0.001547 0.000046 0.393245 -0.021018 0.484753 7 C 0.000046 0.000287 -0.000052 0.228475 -0.045927 -0.045782 8 H 0.002371 0.000379 -0.000016 -0.045927 0.003177 -0.000956 9 H 0.000362 0.000008 -0.000002 -0.045782 -0.000956 0.002953 10 C 0.525242 -0.054357 -0.050236 0.272702 -0.041896 -0.044343 11 H -0.039499 0.001980 -0.001311 -0.030732 -0.001198 0.001585 12 C -0.000057 -0.000009 0.000001 -0.089979 -0.000584 0.000097 13 C -0.000001 0.000000 0.000000 0.000046 0.002371 0.000362 14 H 0.000000 0.000000 0.000000 -0.000052 -0.000016 -0.000002 15 H 0.000000 0.000000 0.000000 0.000287 0.000379 0.000008 16 H 0.000002 0.000000 0.000000 0.001006 0.000094 0.000419 7 8 9 10 11 12 1 C 0.000046 0.002371 0.000362 0.525242 -0.039499 -0.000057 2 H 0.000287 0.000379 0.000008 -0.054357 0.001980 -0.000009 3 H -0.000052 -0.000016 -0.000002 -0.050236 -0.001311 0.000001 4 C 0.228475 -0.045927 -0.045782 0.272702 -0.030732 -0.089979 5 H -0.045927 0.003177 -0.000956 -0.041896 -0.001198 -0.000584 6 H -0.045782 -0.000956 0.002953 -0.044343 0.001585 0.000097 7 C 5.464798 0.385362 0.393245 -0.089979 0.001006 0.272702 8 H 0.385362 0.490856 -0.021018 -0.000584 0.000094 -0.041896 9 H 0.393245 -0.021018 0.484753 0.000097 0.000419 -0.044343 10 C -0.089979 -0.000584 0.000097 5.308908 0.399712 0.005603 11 H 0.001006 0.000094 0.000419 0.399712 0.444470 -0.000038 12 C 0.272702 -0.041896 -0.044343 0.005603 -0.000038 5.308908 13 C -0.089784 0.002573 -0.000156 -0.000057 0.000002 0.525242 14 H 0.002482 -0.000052 0.000046 0.000001 0.000000 -0.050236 15 H -0.001955 0.000056 0.001547 -0.000009 0.000000 -0.054357 16 H -0.030732 -0.001198 0.001585 -0.000038 0.000000 0.399712 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000002 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000046 -0.000052 0.000287 0.001006 5 H 0.002371 -0.000016 0.000379 0.000094 6 H 0.000362 -0.000002 0.000008 0.000419 7 C -0.089784 0.002482 -0.001955 -0.030732 8 H 0.002573 -0.000052 0.000056 -0.001198 9 H -0.000156 0.000046 0.001547 0.001585 10 C -0.000057 0.000001 -0.000009 -0.000038 11 H 0.000002 0.000000 0.000000 0.000000 12 C 0.525242 -0.050236 -0.054357 0.399712 13 C 5.224010 0.394136 0.400323 -0.039499 14 H 0.394136 0.463025 -0.018968 -0.001311 15 H 0.400323 -0.018968 0.464663 0.001980 16 H -0.039499 -0.001311 0.001980 0.444470 Mulliken charges: 1 1 C -0.419567 2 H 0.206047 3 H 0.210947 4 C -0.444192 5 H 0.226779 6 H 0.227241 7 C -0.444192 8 H 0.226779 9 H 0.227241 10 C -0.230766 11 H 0.223511 12 C -0.230766 13 C -0.419567 14 H 0.210947 15 H 0.206047 16 H 0.223511 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002573 4 C 0.009828 7 C 0.009828 10 C -0.007255 12 C -0.007255 13 C -0.002573 Electronic spatial extent (au): = 864.3496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2261 YY= -39.4486 ZZ= -36.6509 XY= -1.7437 XZ= -2.3734 YZ= -0.3837 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1176 YY= -0.3401 ZZ= 2.4576 XY= -1.7437 XZ= -2.3734 YZ= -0.3837 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.1148 YYYY= -948.8607 ZZZZ= -114.0808 XXXY= -0.2324 XXXZ= -3.7699 YYYX= -37.6927 YYYZ= -7.9265 ZZZX= -5.5100 ZZZY= 0.9679 XXYY= -196.0054 XXZZ= -33.8660 YYZZ= -180.0852 XXYZ= -0.3483 YYXZ= -13.8336 ZZXY= -1.2655 N-N= 2.138816315809D+02 E-N=-9.658678847706D+02 KE= 2.311264546693D+02 Symmetry AG KE= 1.170932924811D+02 Symmetry AU KE= 1.140331621883D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.177068 15.877171 2 O -11.176797 15.873973 3 O -11.164863 15.884559 4 O -11.164644 15.875099 5 O -11.160283 15.871215 6 O -11.160272 15.871031 7 O -1.094296 1.362123 8 O -1.040772 1.486568 9 O -0.966540 1.495811 10 O -0.863336 1.385699 11 O -0.757950 1.162398 12 O -0.757246 1.261668 13 O -0.665953 0.933441 14 O -0.628247 1.044211 15 O -0.610028 1.044835 16 O -0.564839 1.165031 17 O -0.546739 1.247360 18 O -0.529979 1.103565 19 O -0.513482 1.106477 20 O -0.486249 1.119772 21 O -0.459010 1.286139 22 O -0.363168 1.017042 23 O -0.341950 1.088039 24 V 0.170086 1.161823 25 V 0.188260 1.168435 26 V 0.274412 0.874534 27 V 0.294847 0.845704 28 V 0.310302 0.991620 29 V 0.318123 0.888173 30 V 0.346106 1.117648 31 V 0.348748 1.075269 32 V 0.370564 1.035225 33 V 0.378646 1.291008 34 V 0.383761 1.237212 35 V 0.394461 1.015574 36 V 0.441338 1.334726 37 V 0.500764 1.357021 38 V 0.518999 1.850828 39 V 0.557721 1.364304 40 V 0.578064 1.365043 41 V 0.852709 1.896478 42 V 0.910325 2.045440 43 V 0.933095 2.073692 44 V 0.943718 2.089168 45 V 0.984815 2.659931 46 V 0.994112 2.545343 47 V 1.015400 2.444998 48 V 1.034192 2.755649 49 V 1.083910 2.746267 50 V 1.085813 2.781294 51 V 1.098989 2.653820 52 V 1.104906 2.696478 53 V 1.126798 2.761305 54 V 1.183998 2.896117 55 V 1.236333 2.774043 56 V 1.267477 2.692127 57 V 1.314656 3.243069 58 V 1.327250 3.282997 59 V 1.353963 3.224515 60 V 1.372940 3.173182 61 V 1.394403 3.138022 62 V 1.395151 3.239720 63 V 1.407168 2.851946 64 V 1.444046 3.152194 65 V 1.465018 3.272973 66 V 1.626180 2.911367 67 V 1.645720 2.720135 68 V 1.732782 2.869775 69 V 1.784908 3.117432 70 V 1.822953 2.842118 71 V 1.989041 3.373870 72 V 2.163050 3.316258 73 V 2.259609 3.373863 74 V 2.520706 3.541060 Total kinetic energy from orbitals= 2.311264546693D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: APP 1,5 HEXADIENE- MO Storage needed: 17286 in NPA, 22391 in NBO ( 268434016 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99869 -10.99696 2 C 1 S Val( 2S) 1.04155 -0.22543 3 C 1 S Ryd( 3S) 0.00087 1.72321 4 C 1 px Val( 2p) 1.07836 -0.06431 5 C 1 px Ryd( 3p) 0.00270 1.09446 6 C 1 py Val( 2p) 1.16298 -0.04170 7 C 1 py Ryd( 3p) 0.00463 1.10618 8 C 1 pz Val( 2p) 1.14912 -0.04244 9 C 1 pz Ryd( 3p) 0.00386 1.08578 10 H 2 S Val( 1S) 0.79049 0.17035 11 H 2 S Ryd( 2S) 0.00076 0.92837 12 H 3 S Val( 1S) 0.78420 0.17887 13 H 3 S Ryd( 2S) 0.00063 0.90977 14 C 4 S Cor( 1S) 1.99881 -10.99884 15 C 4 S Val( 2S) 1.03206 -0.25392 16 C 4 S Ryd( 3S) 0.00043 2.25097 17 C 4 px Val( 2p) 1.14975 -0.06719 18 C 4 px Ryd( 3p) 0.00110 1.07112 19 C 4 py Val( 2p) 1.05569 -0.05323 20 C 4 py Ryd( 3p) 0.00231 1.09331 21 C 4 pz Val( 2p) 1.22626 -0.07646 22 C 4 pz Ryd( 3p) 0.00468 1.27159 23 H 5 S Val( 1S) 0.75925 0.19320 24 H 5 S Ryd( 2S) 0.00163 0.97357 25 H 6 S Val( 1S) 0.76179 0.18864 26 H 6 S Ryd( 2S) 0.00149 0.97878 27 C 7 S Cor( 1S) 1.99881 -10.99884 28 C 7 S Val( 2S) 1.03206 -0.25392 29 C 7 S Ryd( 3S) 0.00043 2.25097 30 C 7 px Val( 2p) 1.14975 -0.06719 31 C 7 px Ryd( 3p) 0.00110 1.07112 32 C 7 py Val( 2p) 1.05569 -0.05323 33 C 7 py Ryd( 3p) 0.00231 1.09331 34 C 7 pz Val( 2p) 1.22626 -0.07646 35 C 7 pz Ryd( 3p) 0.00468 1.27159 36 H 8 S Val( 1S) 0.75925 0.19320 37 H 8 S Ryd( 2S) 0.00163 0.97357 38 H 9 S Val( 1S) 0.76179 0.18864 39 H 9 S Ryd( 2S) 0.00149 0.97878 40 C 10 S Cor( 1S) 1.99869 -11.01086 41 C 10 S Val( 2S) 0.98373 -0.21694 42 C 10 S Ryd( 3S) 0.00105 1.86020 43 C 10 px Val( 2p) 1.01084 -0.04795 44 C 10 px Ryd( 3p) 0.00304 1.14753 45 C 10 py Val( 2p) 1.04407 -0.02938 46 C 10 py Ryd( 3p) 0.00537 1.12600 47 C 10 pz Val( 2p) 1.16033 -0.04671 48 C 10 pz Ryd( 3p) 0.00379 1.27769 49 H 11 S Val( 1S) 0.77423 0.19064 50 H 11 S Ryd( 2S) 0.00077 0.88092 51 C 12 S Cor( 1S) 1.99869 -11.01086 52 C 12 S Val( 2S) 0.98373 -0.21694 53 C 12 S Ryd( 3S) 0.00105 1.86020 54 C 12 px Val( 2p) 1.01084 -0.04795 55 C 12 px Ryd( 3p) 0.00304 1.14753 56 C 12 py Val( 2p) 1.04407 -0.02938 57 C 12 py Ryd( 3p) 0.00537 1.12600 58 C 12 pz Val( 2p) 1.16033 -0.04671 59 C 12 pz Ryd( 3p) 0.00379 1.27769 60 C 13 S Cor( 1S) 1.99869 -10.99696 61 C 13 S Val( 2S) 1.04155 -0.22543 62 C 13 S Ryd( 3S) 0.00087 1.72321 63 C 13 px Val( 2p) 1.07836 -0.06431 64 C 13 px Ryd( 3p) 0.00270 1.09446 65 C 13 py Val( 2p) 1.16298 -0.04170 66 C 13 py Ryd( 3p) 0.00463 1.10618 67 C 13 pz Val( 2p) 1.14912 -0.04244 68 C 13 pz Ryd( 3p) 0.00386 1.08578 69 H 14 S Val( 1S) 0.78420 0.17887 70 H 14 S Ryd( 2S) 0.00063 0.90977 71 H 15 S Val( 1S) 0.79049 0.17035 72 H 15 S Ryd( 2S) 0.00076 0.92837 73 H 16 S Val( 1S) 0.77423 0.19064 74 H 16 S Ryd( 2S) 0.00077 0.88092 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.44276 1.99869 4.43201 0.01206 6.44276 H 2 0.20875 0.00000 0.79049 0.00076 0.79125 H 3 0.21516 0.00000 0.78420 0.00063 0.78484 C 4 -0.47108 1.99881 4.46376 0.00852 6.47108 H 5 0.23912 0.00000 0.75925 0.00163 0.76088 H 6 0.23671 0.00000 0.76179 0.00149 0.76329 C 7 -0.47108 1.99881 4.46376 0.00852 6.47108 H 8 0.23912 0.00000 0.75925 0.00163 0.76088 H 9 0.23671 0.00000 0.76179 0.00149 0.76329 C 10 -0.21091 1.99869 4.19897 0.01325 6.21091 H 11 0.22500 0.00000 0.77423 0.00077 0.77500 C 12 -0.21091 1.99869 4.19897 0.01325 6.21091 C 13 -0.44276 1.99869 4.43201 0.01206 6.44276 H 14 0.21516 0.00000 0.78420 0.00063 0.78484 H 15 0.20875 0.00000 0.79049 0.00076 0.79125 H 16 0.22500 0.00000 0.77423 0.00077 0.77500 ======================================================================= * Total * 0.00000 11.99236 33.92938 0.07826 46.00000 Natural Population -------------------------------------------------------- Core 11.99236 ( 99.9363% of 12) Valence 33.92938 ( 99.7923% of 34) Natural Minimal Basis 45.92174 ( 99.8299% of 46) Natural Rydberg Basis 0.07826 ( 0.1701% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.39)3p( 0.01) H 2 1S( 0.79) H 3 1S( 0.78) C 4 [core]2S( 1.03)2p( 3.43)3p( 0.01) H 5 1S( 0.76) H 6 1S( 0.76) C 7 [core]2S( 1.03)2p( 3.43)3p( 0.01) H 8 1S( 0.76) H 9 1S( 0.76) C 10 [core]2S( 0.98)2p( 3.22)3p( 0.01) H 11 1S( 0.77) C 12 [core]2S( 0.98)2p( 3.22)3p( 0.01) C 13 [core]2S( 1.04)2p( 3.39)3p( 0.01) H 14 1S( 0.78) H 15 1S( 0.79) H 16 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 45.77011 0.22989 6 17 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 13 -------------------------------------------------------- Core 11.99238 ( 99.937% of 12) Valence Lewis 33.77773 ( 99.346% of 34) ================== ============================ Total Lewis 45.77011 ( 99.500% of 46) ----------------------------------------------------- Valence non-Lewis 0.17856 ( 0.388% of 46) Rydberg non-Lewis 0.05133 ( 0.112% of 46) ================== ============================ Total non-Lewis 0.22989 ( 0.500% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98976) BD ( 1) C 1 - H 2 ( 60.49%) 0.7778* C 1 s( 31.25%)p 2.20( 68.75%) -0.0002 0.5589 -0.0095 0.3643 -0.0042 -0.1423 0.0244 -0.7307 -0.0096 ( 39.51%) 0.6286* H 2 s(100.00%) 1.0000 0.0008 2. (1.98977) BD ( 1) C 1 - H 3 ( 60.77%) 0.7795* C 1 s( 31.35%)p 2.19( 68.65%) -0.0002 0.5598 -0.0089 -0.3214 0.0062 0.7536 0.0072 0.1218 -0.0202 ( 39.23%) 0.6264* H 3 s(100.00%) 1.0000 0.0001 3. (1.99101) BD ( 1) C 1 - C 10 ( 49.33%) 0.7023* C 1 s( 37.31%)p 1.68( 62.69%) 0.0002 0.6105 0.0218 -0.0939 -0.0008 -0.5777 -0.0331 0.5308 0.0386 ( 50.67%) 0.7118* C 10 s( 37.34%)p 1.68( 62.66%) 0.0001 0.6108 0.0173 -0.0131 -0.0054 0.5397 0.0477 -0.5768 -0.0163 4. (1.98837) BD ( 2) C 1 - C 10 ( 51.62%) 0.7185* C 1 s( 0.15%)p99.99( 99.85%) 0.0000 0.0388 0.0021 0.8680 -0.0409 0.2755 -0.0174 0.4086 -0.0143 ( 48.38%) 0.6955* C 10 s( 0.12%)p99.99( 99.88%) 0.0000 0.0342 0.0041 0.8705 -0.0379 0.3488 -0.0141 0.3427 -0.0181 5. (1.98596) BD ( 1) C 4 - H 5 ( 62.03%) 0.7876* C 4 s( 24.96%)p 3.01( 75.04%) 0.0000 0.4996 -0.0038 0.2716 0.0160 -0.3474 0.0033 0.7454 -0.0110 ( 37.97%) 0.6162* H 5 s(100.00%) 1.0000 0.0007 6. (1.98646) BD ( 1) C 4 - H 6 ( 61.92%) 0.7869* C 4 s( 25.15%)p 2.98( 74.85%) 0.0000 0.5015 -0.0039 0.6686 0.0083 0.0789 -0.0064 -0.5429 0.0189 ( 38.08%) 0.6171* H 6 s(100.00%) 1.0000 0.0007 7. (1.97414) BD ( 1) C 4 - C 7 ( 50.00%) 0.7071* C 4 s( 25.28%)p 2.96( 74.72%) 0.0005 0.5028 0.0050 -0.6042 0.0031 -0.5073 -0.0113 -0.3532 -0.0026 ( 50.00%) 0.7071* C 7 s( 25.28%)p 2.96( 74.72%) 0.0005 0.5028 0.0050 0.6042 -0.0031 0.5073 0.0113 0.3532 0.0026 8. (1.98375) BD ( 1) C 4 - C 10 ( 50.11%) 0.7079* C 4 s( 24.57%)p 3.07( 75.43%) 0.0003 0.4957 0.0050 -0.3377 0.0115 0.7845 0.0078 0.1564 0.0105 ( 49.89%) 0.7063* C 10 s( 31.32%)p 2.19( 68.68%) 0.0002 0.5597 -0.0059 0.3267 -0.0009 -0.7517 -0.0080 -0.1196 0.0239 9. (1.98596) BD ( 1) C 7 - H 8 ( 62.03%) 0.7876* C 7 s( 24.96%)p 3.01( 75.04%) 0.0000 0.4996 -0.0038 -0.2716 -0.0160 0.3474 -0.0033 -0.7454 0.0110 ( 37.97%) 0.6162* H 8 s(100.00%) 1.0000 0.0007 10. (1.98646) BD ( 1) C 7 - H 9 ( 61.92%) 0.7869* C 7 s( 25.15%)p 2.98( 74.85%) 0.0000 0.5015 -0.0039 -0.6686 -0.0083 -0.0789 0.0064 0.5429 -0.0189 ( 38.08%) 0.6171* H 9 s(100.00%) 1.0000 0.0007 11. (1.98375) BD ( 1) C 7 - C 12 ( 50.11%) 0.7079* C 7 s( 24.57%)p 3.07( 75.43%) 0.0003 0.4957 0.0050 0.3377 -0.0115 -0.7845 -0.0078 -0.1564 -0.0105 ( 49.89%) 0.7063* C 12 s( 31.32%)p 2.19( 68.68%) 0.0002 0.5597 -0.0059 -0.3267 0.0009 0.7517 0.0080 0.1196 -0.0239 12. (1.98673) BD ( 1) C 10 - H 11 ( 61.36%) 0.7833* C 10 s( 31.22%)p 2.20( 68.78%) -0.0003 0.5586 -0.0100 -0.3660 0.0035 0.1406 -0.0039 0.7308 -0.0020 ( 38.64%) 0.6216* H 11 s(100.00%) 1.0000 0.0010 13. (1.99101) BD ( 1) C 12 - C 13 ( 50.67%) 0.7118* C 12 s( 37.34%)p 1.68( 62.66%) 0.0001 0.6108 0.0173 0.0131 0.0054 -0.5397 -0.0477 0.5768 0.0163 ( 49.33%) 0.7023* C 13 s( 37.31%)p 1.68( 62.69%) 0.0002 0.6105 0.0218 0.0939 0.0008 0.5777 0.0331 -0.5308 -0.0386 14. (1.98837) BD ( 2) C 12 - C 13 ( 48.38%) 0.6955* C 12 s( 0.12%)p99.99( 99.88%) 0.0000 -0.0342 -0.0041 0.8705 -0.0379 0.3488 -0.0141 0.3427 -0.0181 ( 51.62%) 0.7185* C 13 s( 0.15%)p99.99( 99.85%) 0.0000 -0.0388 -0.0021 0.8680 -0.0409 0.2755 -0.0174 0.4086 -0.0143 15. (1.98673) BD ( 1) C 12 - H 16 ( 61.36%) 0.7833* C 12 s( 31.22%)p 2.20( 68.78%) -0.0003 0.5586 -0.0100 0.3660 -0.0035 -0.1406 0.0039 -0.7308 0.0020 ( 38.64%) 0.6216* H 16 s(100.00%) 1.0000 0.0010 16. (1.98977) BD ( 1) C 13 - H 14 ( 60.77%) 0.7795* C 13 s( 31.35%)p 2.19( 68.65%) -0.0002 0.5598 -0.0089 0.3214 -0.0062 -0.7536 -0.0072 -0.1218 0.0202 ( 39.23%) 0.6264* H 14 s(100.00%) 1.0000 0.0001 17. (1.98976) BD ( 1) C 13 - H 15 ( 60.49%) 0.7778* C 13 s( 31.25%)p 2.20( 68.75%) -0.0002 0.5589 -0.0095 -0.3643 0.0042 0.1423 -0.0244 0.7307 0.0096 ( 39.51%) 0.6286* H 15 s(100.00%) 1.0000 0.0008 18. (1.99869) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0003 0.0000 19. (1.99881) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 0.0000 0.0004 0.0000 0.0000 0.0000 0.0001 0.0000 20. (1.99881) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 0.0000 -0.0004 0.0000 0.0000 0.0000 -0.0001 0.0000 21. (1.99869) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0003 0.0000 22. (1.99869) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.0003 0.0000 23. (1.99869) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0003 0.0000 24. (0.00409) RY*( 1) C 1 s( 0.90%)p99.99( 99.10%) 0.0000 0.0009 0.0946 0.0072 0.4519 -0.0037 -0.7359 -0.0169 -0.4949 25. (0.00099) RY*( 2) C 1 s( 12.16%)p 7.22( 87.84%) 0.0000 -0.0078 0.3487 0.0019 -0.1334 0.0444 -0.5411 -0.0453 0.7508 26. (0.00006) RY*( 3) C 1 s( 3.24%)p29.85( 96.76%) 27. (0.00002) RY*( 4) C 1 s( 83.64%)p 0.20( 16.36%) 28. (0.00076) RY*( 1) H 2 s(100.00%) -0.0008 1.0000 29. (0.00063) RY*( 1) H 3 s(100.00%) -0.0001 1.0000 30. (0.00509) RY*( 1) C 4 s( 0.46%)p99.99( 99.54%) 0.0000 0.0042 0.0680 0.0061 0.2107 0.0081 0.4236 -0.0203 -0.8781 31. (0.00148) RY*( 2) C 4 s( 4.53%)p21.07( 95.47%) 0.0000 -0.0061 0.2128 0.0039 0.2857 0.0126 -0.8719 0.0024 -0.3355 32. (0.00033) RY*( 3) C 4 s( 54.42%)p 0.84( 45.58%) 0.0000 0.0130 0.7376 0.0097 -0.6672 0.0015 0.0008 0.0050 -0.1025 33. (0.00019) RY*( 4) C 4 s( 40.63%)p 1.46( 59.37%) 0.0000 -0.0151 0.6372 0.0000 0.6545 -0.0105 0.2450 -0.0018 0.3244 34. (0.00163) RY*( 1) H 5 s(100.00%) -0.0007 1.0000 35. (0.00149) RY*( 1) H 6 s(100.00%) -0.0007 1.0000 36. (0.00509) RY*( 1) C 7 s( 0.46%)p99.99( 99.54%) 0.0000 0.0042 0.0680 -0.0061 -0.2107 -0.0081 -0.4236 0.0203 0.8781 37. (0.00148) RY*( 2) C 7 s( 4.53%)p21.07( 95.47%) 0.0000 -0.0061 0.2128 -0.0039 -0.2857 -0.0126 0.8719 -0.0024 0.3355 38. (0.00033) RY*( 3) C 7 s( 54.42%)p 0.84( 45.58%) 0.0000 0.0130 0.7376 -0.0097 0.6672 -0.0015 -0.0008 -0.0050 0.1025 39. (0.00019) RY*( 4) C 7 s( 40.63%)p 1.46( 59.37%) 0.0000 -0.0151 0.6372 0.0000 -0.6545 0.0105 -0.2450 0.0018 -0.3244 40. (0.00163) RY*( 1) H 8 s(100.00%) -0.0007 1.0000 41. (0.00149) RY*( 1) H 9 s(100.00%) -0.0007 1.0000 42. (0.00345) RY*( 1) C 10 s( 0.11%)p99.99( 99.89%) 0.0000 0.0165 0.0283 -0.0018 0.3538 -0.0003 -0.6511 -0.0201 -0.6704 43. (0.00262) RY*( 2) C 10 s( 1.15%)p86.22( 98.85%) 0.0000 -0.0150 0.1060 0.0130 0.2094 -0.0387 0.7507 0.0282 -0.6154 44. (0.00165) RY*( 3) C 10 s( 10.91%)p 8.17( 89.09%) 0.0000 -0.0007 0.3303 -0.0355 -0.8691 -0.0269 -0.0941 -0.0049 -0.3530 45. (0.00041) RY*( 4) C 10 s( 87.84%)p 0.14( 12.16%) 0.0000 -0.0005 0.9372 0.0057 0.2722 -0.0009 -0.0330 0.0153 0.2147 46. (0.00077) RY*( 1) H 11 s(100.00%) -0.0010 1.0000 47. (0.00345) RY*( 1) C 12 s( 0.11%)p99.99( 99.89%) 0.0000 0.0165 0.0283 0.0018 -0.3538 0.0003 0.6511 0.0201 0.6704 48. (0.00262) RY*( 2) C 12 s( 1.15%)p86.22( 98.85%) 0.0000 -0.0150 0.1060 -0.0130 -0.2094 0.0387 -0.7507 -0.0282 0.6154 49. (0.00165) RY*( 3) C 12 s( 10.91%)p 8.17( 89.09%) 0.0000 -0.0007 0.3303 0.0355 0.8691 0.0269 0.0941 0.0049 0.3530 50. (0.00041) RY*( 4) C 12 s( 87.84%)p 0.14( 12.16%) 0.0000 -0.0005 0.9372 -0.0057 -0.2722 0.0009 0.0330 -0.0153 -0.2147 51. (0.00409) RY*( 1) C 13 s( 0.90%)p99.99( 99.10%) 0.0000 0.0009 0.0946 -0.0072 -0.4519 0.0037 0.7359 0.0169 0.4949 52. (0.00099) RY*( 2) C 13 s( 12.16%)p 7.22( 87.84%) 0.0000 -0.0078 0.3487 -0.0019 0.1334 -0.0444 0.5411 0.0453 -0.7508 53. (0.00006) RY*( 3) C 13 s( 3.24%)p29.85( 96.76%) 54. (0.00002) RY*( 4) C 13 s( 83.64%)p 0.20( 16.36%) 55. (0.00063) RY*( 1) H 14 s(100.00%) -0.0001 1.0000 56. (0.00076) RY*( 1) H 15 s(100.00%) -0.0008 1.0000 57. (0.00077) RY*( 1) H 16 s(100.00%) -0.0010 1.0000 58. (0.00716) BD*( 1) C 1 - H 2 ( 39.51%) 0.6286* C 1 s( 31.25%)p 2.20( 68.75%) 0.0002 -0.5589 0.0095 -0.3643 0.0042 0.1423 -0.0244 0.7307 0.0096 ( 60.49%) -0.7778* H 2 s(100.00%) -1.0000 -0.0008 59. (0.00585) BD*( 1) C 1 - H 3 ( 39.23%) 0.6264* C 1 s( 31.35%)p 2.19( 68.65%) 0.0002 -0.5598 0.0089 0.3214 -0.0062 -0.7536 -0.0072 -0.1218 0.0202 ( 60.77%) -0.7795* H 3 s(100.00%) -1.0000 -0.0001 60. (0.00902) BD*( 1) C 1 - C 10 ( 50.67%) 0.7118* C 1 s( 37.31%)p 1.68( 62.69%) 0.0002 0.6105 0.0218 -0.0939 -0.0008 -0.5777 -0.0331 0.5308 0.0386 ( 49.33%) -0.7023* C 10 s( 37.34%)p 1.68( 62.66%) 0.0001 0.6108 0.0173 -0.0131 -0.0054 0.5397 0.0477 -0.5768 -0.0163 61. (0.01626) BD*( 2) C 1 - C 10 ( 48.38%) 0.6955* C 1 s( 0.15%)p99.99( 99.85%) 0.0000 -0.0388 -0.0021 -0.8680 0.0409 -0.2755 0.0174 -0.4086 0.0143 ( 51.62%) -0.7185* C 10 s( 0.12%)p99.99( 99.88%) 0.0000 -0.0342 -0.0041 -0.8705 0.0379 -0.3488 0.0141 -0.3427 0.0181 62. (0.00844) BD*( 1) C 4 - H 5 ( 37.97%) 0.6162* C 4 s( 24.96%)p 3.01( 75.04%) 0.0000 -0.4996 0.0038 -0.2716 -0.0160 0.3474 -0.0033 -0.7454 0.0110 ( 62.03%) -0.7876* H 5 s(100.00%) -1.0000 -0.0007 63. (0.00852) BD*( 1) C 4 - H 6 ( 38.08%) 0.6171* C 4 s( 25.15%)p 2.98( 74.85%) 0.0000 -0.5015 0.0039 -0.6686 -0.0083 -0.0789 0.0064 0.5429 -0.0189 ( 61.92%) -0.7869* H 6 s(100.00%) -1.0000 -0.0007 64. (0.01653) BD*( 1) C 4 - C 7 ( 50.00%) 0.7071* C 4 s( 25.28%)p 2.96( 74.72%) 0.0005 0.5028 0.0050 -0.6042 0.0031 -0.5073 -0.0113 -0.3532 -0.0026 ( 50.00%) -0.7071* C 7 s( 25.28%)p 2.96( 74.72%) 0.0005 0.5028 0.0050 0.6042 -0.0031 0.5073 0.0113 0.3532 0.0026 65. (0.01508) BD*( 1) C 4 - C 10 ( 49.89%) 0.7063* C 4 s( 24.57%)p 3.07( 75.43%) -0.0003 -0.4957 -0.0050 0.3377 -0.0115 -0.7845 -0.0078 -0.1564 -0.0105 ( 50.11%) -0.7079* C 10 s( 31.32%)p 2.19( 68.68%) -0.0002 -0.5597 0.0059 -0.3267 0.0009 0.7517 0.0080 0.1196 -0.0239 66. (0.00844) BD*( 1) C 7 - H 8 ( 37.97%) 0.6162* C 7 s( 24.96%)p 3.01( 75.04%) 0.0000 -0.4996 0.0038 0.2716 0.0160 -0.3474 0.0033 0.7454 -0.0110 ( 62.03%) -0.7876* H 8 s(100.00%) -1.0000 -0.0007 67. (0.00852) BD*( 1) C 7 - H 9 ( 38.08%) 0.6171* C 7 s( 25.15%)p 2.98( 74.85%) 0.0000 -0.5015 0.0039 0.6686 0.0083 0.0789 -0.0064 -0.5429 0.0189 ( 61.92%) -0.7869* H 9 s(100.00%) -1.0000 -0.0007 68. (0.01508) BD*( 1) C 7 - C 12 ( 49.89%) 0.7063* C 7 s( 24.57%)p 3.07( 75.43%) -0.0003 -0.4957 -0.0050 -0.3377 0.0115 0.7845 0.0078 0.1564 0.0105 ( 50.11%) -0.7079* C 12 s( 31.32%)p 2.19( 68.68%) -0.0002 -0.5597 0.0059 0.3267 -0.0009 -0.7517 -0.0080 -0.1196 0.0239 69. (0.01069) BD*( 1) C 10 - H 11 ( 38.64%) 0.6216* C 10 s( 31.22%)p 2.20( 68.78%) 0.0003 -0.5586 0.0100 0.3660 -0.0035 -0.1406 0.0039 -0.7308 0.0020 ( 61.36%) -0.7833* H 11 s(100.00%) -1.0000 -0.0010 70. (0.00902) BD*( 1) C 12 - C 13 ( 49.33%) 0.7023* C 12 s( 37.34%)p 1.68( 62.66%) -0.0001 -0.6108 -0.0173 -0.0131 -0.0054 0.5397 0.0477 -0.5768 -0.0163 ( 50.67%) -0.7118* C 13 s( 37.31%)p 1.68( 62.69%) -0.0002 -0.6105 -0.0218 -0.0939 -0.0008 -0.5777 -0.0331 0.5308 0.0386 71. (0.01626) BD*( 2) C 12 - C 13 ( 51.62%) 0.7185* C 12 s( 0.12%)p99.99( 99.88%) 0.0000 -0.0342 -0.0041 0.8705 -0.0379 0.3488 -0.0141 0.3427 -0.0181 ( 48.38%) -0.6955* C 13 s( 0.15%)p99.99( 99.85%) 0.0000 -0.0388 -0.0021 0.8680 -0.0409 0.2755 -0.0174 0.4086 -0.0143 72. (0.01069) BD*( 1) C 12 - H 16 ( 38.64%) 0.6216* C 12 s( 31.22%)p 2.20( 68.78%) 0.0003 -0.5586 0.0100 -0.3660 0.0035 0.1406 -0.0039 0.7308 -0.0020 ( 61.36%) -0.7833* H 16 s(100.00%) -1.0000 -0.0010 73. (0.00585) BD*( 1) C 13 - H 14 ( 39.23%) 0.6264* C 13 s( 31.35%)p 2.19( 68.65%) 0.0002 -0.5598 0.0089 -0.3214 0.0062 0.7536 0.0072 0.1218 -0.0202 ( 60.77%) -0.7795* H 14 s(100.00%) -1.0000 -0.0001 74. (0.00716) BD*( 1) C 13 - H 15 ( 39.51%) 0.6286* C 13 s( 31.25%)p 2.20( 68.75%) 0.0002 -0.5589 0.0095 0.3643 -0.0042 -0.1423 0.0244 -0.7307 -0.0096 ( 60.49%) -0.7778* H 15 s(100.00%) -1.0000 -0.0008 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 151.1 336.4 152.9 341.9 3.1 -- -- -- 2. BD ( 1) C 1 - H 3 80.0 113.4 83.0 112.5 3.1 -- -- -- 3. BD ( 1) C 1 - C 10 45.4 265.9 47.4 261.2 3.9 135.3 91.8 4.2 4. BD ( 2) C 1 - C 10 45.4 265.9 65.5 17.3 86.9 70.1 21.9 86.9 5. BD ( 1) C 4 - H 5 30.4 307.8 31.4 309.9 1.5 -- -- -- 6. BD ( 1) C 4 - H 6 128.7 6.4 127.6 6.1 1.1 -- -- -- 8. BD ( 1) C 4 - C 10 80.0 113.4 79.0 112.4 1.5 96.6 293.2 3.4 9. BD ( 1) C 7 - H 8 149.6 127.8 148.6 129.9 1.5 -- -- -- 10. BD ( 1) C 7 - H 9 51.3 186.4 52.4 186.1 1.1 -- -- -- 11. BD ( 1) C 7 - C 12 100.0 293.4 101.0 292.4 1.5 83.4 113.2 3.4 12. BD ( 1) C 10 - H 11 28.9 156.4 28.0 159.3 1.7 -- -- -- 13. BD ( 1) C 12 - C 13 45.4 265.9 44.7 271.8 4.2 132.6 81.2 3.9 14. BD ( 2) C 12 - C 13 45.4 265.9 109.9 201.9 86.9 114.5 197.3 86.9 15. BD ( 1) C 12 - H 16 151.1 336.4 152.0 339.3 1.7 -- -- -- 16. BD ( 1) C 13 - H 14 100.0 293.4 97.0 292.5 3.1 -- -- -- 17. BD ( 1) C 13 - H 15 28.9 156.4 27.1 161.9 3.1 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 42. RY*( 1) C 10 2.04 2.10 0.059 1. BD ( 1) C 1 - H 2 / 43. RY*( 2) C 10 0.93 1.78 0.036 1. BD ( 1) C 1 - H 2 / 60. BD*( 1) C 1 - C 10 2.09 1.61 0.052 1. BD ( 1) C 1 - H 2 / 69. BD*( 1) C 10 - H 11 4.71 1.47 0.074 2. BD ( 1) C 1 - H 3 / 42. RY*( 1) C 10 1.97 2.10 0.058 2. BD ( 1) C 1 - H 3 / 43. RY*( 2) C 10 0.63 1.78 0.030 2. BD ( 1) C 1 - H 3 / 60. BD*( 1) C 1 - C 10 2.19 1.60 0.053 2. BD ( 1) C 1 - H 3 / 65. BD*( 1) C 4 - C 10 5.24 1.32 0.074 3. BD ( 1) C 1 - C 10 / 30. RY*( 1) C 4 2.71 2.28 0.070 3. BD ( 1) C 1 - C 10 / 58. BD*( 1) C 1 - H 2 1.49 1.71 0.045 3. BD ( 1) C 1 - C 10 / 59. BD*( 1) C 1 - H 3 1.70 1.72 0.048 3. BD ( 1) C 1 - C 10 / 62. BD*( 1) C 4 - H 5 0.63 1.70 0.029 3. BD ( 1) C 1 - C 10 / 65. BD*( 1) C 4 - C 10 1.84 1.58 0.048 3. BD ( 1) C 1 - C 10 / 69. BD*( 1) C 10 - H 11 2.10 1.72 0.054 4. BD ( 2) C 1 - C 10 / 62. BD*( 1) C 4 - H 5 0.84 1.10 0.027 4. BD ( 2) C 1 - C 10 / 64. BD*( 1) C 4 - C 7 4.03 0.95 0.055 4. BD ( 2) C 1 - C 10 / 68. BD*( 1) C 7 - C 12 0.90 0.98 0.027 5. BD ( 1) C 4 - H 5 / 36. RY*( 1) C 7 1.20 2.01 0.044 5. BD ( 1) C 4 - H 5 / 60. BD*( 1) C 1 - C 10 2.47 1.58 0.056 5. BD ( 1) C 4 - H 5 / 61. BD*( 2) C 1 - C 10 1.06 0.90 0.028 5. BD ( 1) C 4 - H 5 / 63. BD*( 1) C 4 - H 6 0.73 1.42 0.029 5. BD ( 1) C 4 - H 5 / 64. BD*( 1) C 4 - C 7 0.60 1.27 0.025 5. BD ( 1) C 4 - H 5 / 65. BD*( 1) C 4 - C 10 0.66 1.30 0.026 5. BD ( 1) C 4 - H 5 / 66. BD*( 1) C 7 - H 8 2.81 1.42 0.057 6. BD ( 1) C 4 - H 6 / 36. RY*( 1) C 7 0.88 2.01 0.038 6. BD ( 1) C 4 - H 6 / 43. RY*( 2) C 10 1.12 1.76 0.040 6. BD ( 1) C 4 - H 6 / 61. BD*( 2) C 1 - C 10 0.90 0.90 0.026 6. BD ( 1) C 4 - H 6 / 62. BD*( 1) C 4 - H 5 0.68 1.43 0.028 6. BD ( 1) C 4 - H 6 / 64. BD*( 1) C 4 - C 7 0.69 1.27 0.026 6. BD ( 1) C 4 - H 6 / 65. BD*( 1) C 4 - C 10 0.69 1.30 0.027 6. BD ( 1) C 4 - H 6 / 67. BD*( 1) C 7 - H 9 2.79 1.42 0.056 6. BD ( 1) C 4 - H 6 / 69. BD*( 1) C 10 - H 11 2.83 1.45 0.057 7. BD ( 1) C 4 - C 7 / 44. RY*( 3) C 10 1.41 1.95 0.047 7. BD ( 1) C 4 - C 7 / 49. RY*( 3) C 12 1.41 1.95 0.047 7. BD ( 1) C 4 - C 7 / 61. BD*( 2) C 1 - C 10 3.77 0.99 0.055 7. BD ( 1) C 4 - C 7 / 62. BD*( 1) C 4 - H 5 0.95 1.51 0.034 7. BD ( 1) C 4 - C 7 / 63. BD*( 1) C 4 - H 6 0.83 1.51 0.032 7. BD ( 1) C 4 - C 7 / 65. BD*( 1) C 4 - C 10 0.76 1.39 0.029 7. BD ( 1) C 4 - C 7 / 66. BD*( 1) C 7 - H 8 0.95 1.51 0.034 7. BD ( 1) C 4 - C 7 / 67. BD*( 1) C 7 - H 9 0.83 1.51 0.032 7. BD ( 1) C 4 - C 7 / 68. BD*( 1) C 7 - C 12 0.76 1.39 0.029 7. BD ( 1) C 4 - C 7 / 71. BD*( 2) C 12 - C 13 3.77 0.99 0.055 8. BD ( 1) C 4 - C 10 / 24. RY*( 1) C 1 2.69 2.12 0.068 8. BD ( 1) C 4 - C 10 / 25. RY*( 2) C 1 0.50 1.78 0.027 8. BD ( 1) C 4 - C 10 / 37. RY*( 2) C 7 1.16 1.91 0.042 8. BD ( 1) C 4 - C 10 / 59. BD*( 1) C 1 - H 3 3.07 1.54 0.062 8. BD ( 1) C 4 - C 10 / 60. BD*( 1) C 1 - C 10 2.32 1.68 0.056 8. BD ( 1) C 4 - C 10 / 62. BD*( 1) C 4 - H 5 0.84 1.53 0.032 8. BD ( 1) C 4 - C 10 / 63. BD*( 1) C 4 - H 6 0.70 1.52 0.029 8. BD ( 1) C 4 - C 10 / 64. BD*( 1) C 4 - C 7 0.83 1.37 0.030 8. BD ( 1) C 4 - C 10 / 68. BD*( 1) C 7 - C 12 2.80 1.40 0.056 9. BD ( 1) C 7 - H 8 / 30. RY*( 1) C 4 1.20 2.01 0.044 9. BD ( 1) C 7 - H 8 / 62. BD*( 1) C 4 - H 5 2.81 1.42 0.057 9. BD ( 1) C 7 - H 8 / 64. BD*( 1) C 4 - C 7 0.60 1.27 0.025 9. BD ( 1) C 7 - H 8 / 67. BD*( 1) C 7 - H 9 0.73 1.42 0.029 9. BD ( 1) C 7 - H 8 / 68. BD*( 1) C 7 - C 12 0.66 1.30 0.026 9. BD ( 1) C 7 - H 8 / 70. BD*( 1) C 12 - C 13 2.47 1.58 0.056 9. BD ( 1) C 7 - H 8 / 71. BD*( 2) C 12 - C 13 1.06 0.90 0.028 10. BD ( 1) C 7 - H 9 / 30. RY*( 1) C 4 0.88 2.01 0.038 10. BD ( 1) C 7 - H 9 / 48. RY*( 2) C 12 1.12 1.76 0.040 10. BD ( 1) C 7 - H 9 / 63. BD*( 1) C 4 - H 6 2.79 1.42 0.056 10. BD ( 1) C 7 - H 9 / 64. BD*( 1) C 4 - C 7 0.69 1.27 0.026 10. BD ( 1) C 7 - H 9 / 66. BD*( 1) C 7 - H 8 0.68 1.43 0.028 10. BD ( 1) C 7 - H 9 / 68. BD*( 1) C 7 - C 12 0.69 1.30 0.027 10. BD ( 1) C 7 - H 9 / 71. BD*( 2) C 12 - C 13 0.90 0.90 0.026 10. BD ( 1) C 7 - H 9 / 72. BD*( 1) C 12 - H 16 2.83 1.45 0.057 11. BD ( 1) C 7 - C 12 / 31. RY*( 2) C 4 1.16 1.91 0.042 11. BD ( 1) C 7 - C 12 / 51. RY*( 1) C 13 2.69 2.12 0.068 11. BD ( 1) C 7 - C 12 / 52. RY*( 2) C 13 0.50 1.78 0.027 11. BD ( 1) C 7 - C 12 / 64. BD*( 1) C 4 - C 7 0.83 1.37 0.030 11. BD ( 1) C 7 - C 12 / 65. BD*( 1) C 4 - C 10 2.80 1.40 0.056 11. BD ( 1) C 7 - C 12 / 66. BD*( 1) C 7 - H 8 0.84 1.53 0.032 11. BD ( 1) C 7 - C 12 / 67. BD*( 1) C 7 - H 9 0.70 1.52 0.029 11. BD ( 1) C 7 - C 12 / 70. BD*( 1) C 12 - C 13 2.32 1.68 0.056 11. BD ( 1) C 7 - C 12 / 73. BD*( 1) C 13 - H 14 3.07 1.54 0.062 12. BD ( 1) C 10 - H 11 / 24. RY*( 1) C 1 1.88 2.04 0.055 12. BD ( 1) C 10 - H 11 / 30. RY*( 1) C 4 1.30 2.04 0.046 12. BD ( 1) C 10 - H 11 / 58. BD*( 1) C 1 - H 2 4.00 1.46 0.068 12. BD ( 1) C 10 - H 11 / 60. BD*( 1) C 1 - C 10 2.18 1.61 0.053 12. BD ( 1) C 10 - H 11 / 63. BD*( 1) C 4 - H 6 1.20 1.45 0.037 13. BD ( 1) C 12 - C 13 / 36. RY*( 1) C 7 2.71 2.28 0.070 13. BD ( 1) C 12 - C 13 / 66. BD*( 1) C 7 - H 8 0.63 1.70 0.029 13. BD ( 1) C 12 - C 13 / 68. BD*( 1) C 7 - C 12 1.84 1.58 0.048 13. BD ( 1) C 12 - C 13 / 72. BD*( 1) C 12 - H 16 2.10 1.72 0.054 13. BD ( 1) C 12 - C 13 / 73. BD*( 1) C 13 - H 14 1.70 1.72 0.048 13. BD ( 1) C 12 - C 13 / 74. BD*( 1) C 13 - H 15 1.49 1.71 0.045 14. BD ( 2) C 12 - C 13 / 64. BD*( 1) C 4 - C 7 4.03 0.95 0.055 14. BD ( 2) C 12 - C 13 / 65. BD*( 1) C 4 - C 10 0.90 0.98 0.027 14. BD ( 2) C 12 - C 13 / 66. BD*( 1) C 7 - H 8 0.84 1.10 0.027 15. BD ( 1) C 12 - H 16 / 36. RY*( 1) C 7 1.30 2.04 0.046 15. BD ( 1) C 12 - H 16 / 51. RY*( 1) C 13 1.88 2.04 0.055 15. BD ( 1) C 12 - H 16 / 67. BD*( 1) C 7 - H 9 1.20 1.45 0.037 15. BD ( 1) C 12 - H 16 / 70. BD*( 1) C 12 - C 13 2.18 1.61 0.053 15. BD ( 1) C 12 - H 16 / 74. BD*( 1) C 13 - H 15 4.00 1.46 0.068 16. BD ( 1) C 13 - H 14 / 47. RY*( 1) C 12 1.97 2.10 0.058 16. BD ( 1) C 13 - H 14 / 48. RY*( 2) C 12 0.63 1.78 0.030 16. BD ( 1) C 13 - H 14 / 68. BD*( 1) C 7 - C 12 5.24 1.32 0.074 16. BD ( 1) C 13 - H 14 / 70. BD*( 1) C 12 - C 13 2.19 1.60 0.053 17. BD ( 1) C 13 - H 15 / 47. RY*( 1) C 12 2.04 2.10 0.059 17. BD ( 1) C 13 - H 15 / 48. RY*( 2) C 12 0.93 1.78 0.036 17. BD ( 1) C 13 - H 15 / 70. BD*( 1) C 12 - C 13 2.09 1.61 0.052 17. BD ( 1) C 13 - H 15 / 72. BD*( 1) C 12 - H 16 4.71 1.47 0.074 18. CR ( 1) C 1 / 28. RY*( 1) H 2 1.73 11.92 0.128 18. CR ( 1) C 1 / 29. RY*( 1) H 3 1.75 11.91 0.129 18. CR ( 1) C 1 / 43. RY*( 2) C 10 4.48 12.07 0.208 18. CR ( 1) C 1 / 60. BD*( 1) C 1 - C 10 1.25 11.89 0.109 18. CR ( 1) C 1 / 69. BD*( 1) C 10 - H 11 0.55 11.76 0.072 19. CR ( 1) C 4 / 34. RY*( 1) H 5 1.45 11.97 0.118 19. CR ( 1) C 4 / 35. RY*( 1) H 6 1.43 11.98 0.117 19. CR ( 1) C 4 / 37. RY*( 2) C 7 0.58 12.12 0.075 19. CR ( 1) C 4 / 38. RY*( 3) C 7 0.94 12.73 0.098 19. CR ( 1) C 4 / 42. RY*( 1) C 10 0.96 12.40 0.097 19. CR ( 1) C 4 / 43. RY*( 2) C 10 0.50 12.07 0.070 20. CR ( 1) C 7 / 31. RY*( 2) C 4 0.58 12.12 0.075 20. CR ( 1) C 7 / 32. RY*( 3) C 4 0.94 12.73 0.098 20. CR ( 1) C 7 / 40. RY*( 1) H 8 1.45 11.97 0.118 20. CR ( 1) C 7 / 41. RY*( 1) H 9 1.43 11.98 0.117 20. CR ( 1) C 7 / 47. RY*( 1) C 12 0.96 12.40 0.097 20. CR ( 1) C 7 / 48. RY*( 2) C 12 0.50 12.07 0.070 21. CR ( 1) C 10 / 25. RY*( 2) C 1 4.52 12.01 0.208 21. CR ( 1) C 10 / 31. RY*( 2) C 4 1.33 12.14 0.114 21. CR ( 1) C 10 / 46. RY*( 1) H 11 1.70 11.89 0.127 21. CR ( 1) C 10 / 60. BD*( 1) C 1 - C 10 1.07 11.91 0.101 22. CR ( 1) C 12 / 37. RY*( 2) C 7 1.33 12.14 0.114 22. CR ( 1) C 12 / 52. RY*( 2) C 13 4.52 12.01 0.208 22. CR ( 1) C 12 / 57. RY*( 1) H 16 1.70 11.89 0.127 22. CR ( 1) C 12 / 70. BD*( 1) C 12 - C 13 1.07 11.91 0.101 23. CR ( 1) C 13 / 48. RY*( 2) C 12 4.48 12.07 0.208 23. CR ( 1) C 13 / 55. RY*( 1) H 14 1.75 11.91 0.129 23. CR ( 1) C 13 / 56. RY*( 1) H 15 1.73 11.92 0.128 23. CR ( 1) C 13 / 70. BD*( 1) C 12 - C 13 1.25 11.89 0.109 23. CR ( 1) C 13 / 72. BD*( 1) C 12 - H 16 0.55 11.76 0.072 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10) 1. BD ( 1) C 1 - H 2 1.98976 -0.70748 69(v),60(g),42(v),43(v) 2. BD ( 1) C 1 - H 3 1.98977 -0.70620 65(v),60(g),42(v),43(v) 3. BD ( 1) C 1 - C 10 1.99101 -0.96091 30(v),69(g),65(g),59(g) 58(g),62(v) 4. BD ( 2) C 1 - C 10 1.98837 -0.36441 64(v),68(r),62(v) 5. BD ( 1) C 4 - H 5 1.98596 -0.68338 66(v),60(v),36(v),61(v) 63(g),65(g),64(g) 6. BD ( 1) C 4 - H 6 1.98646 -0.68502 69(v),67(v),43(v),61(v) 36(v),65(g),64(g),62(g) 7. BD ( 1) C 4 - C 7 1.97414 -0.77013 61(v),71(v),44(v),49(v) 62(g),66(g),63(g),67(g) 65(g),68(g) 8. BD ( 1) C 4 - C 10 1.98375 -0.78484 59(v),68(v),24(v),60(g) 37(v),62(g),64(g),63(g) 25(v) 9. BD ( 1) C 7 - H 8 1.98596 -0.68338 62(v),70(v),30(v),71(v) 67(g),68(g),64(g) 10. BD ( 1) C 7 - H 9 1.98646 -0.68502 72(v),63(v),48(v),71(v) 30(v),68(g),64(g),66(g) 11. BD ( 1) C 7 - C 12 1.98375 -0.78484 73(v),65(v),51(v),70(g) 31(v),66(g),64(g),67(g) 52(v) 12. BD ( 1) C 10 - H 11 1.98673 -0.71269 58(v),60(g),24(v),30(v) 63(v) 13. BD ( 1) C 12 - C 13 1.99101 -0.96091 36(v),72(g),68(g),73(g) 74(g),66(v) 14. BD ( 2) C 12 - C 13 1.98837 -0.36441 64(v),65(r),66(v) 15. BD ( 1) C 12 - H 16 1.98673 -0.71269 74(v),70(g),51(v),36(v) 67(v) 16. BD ( 1) C 13 - H 14 1.98977 -0.70620 68(v),70(g),47(v),48(v) 17. BD ( 1) C 13 - H 15 1.98976 -0.70748 72(v),70(g),47(v),48(v) 18. CR ( 1) C 1 1.99869 -10.99716 43(v),29(v),28(v),60(g) 69(v) 19. CR ( 1) C 4 1.99881 -10.99816 34(v),35(v),42(v),38(v) 37(v),43(v) 20. CR ( 1) C 7 1.99881 -10.99816 40(v),41(v),47(v),32(v) 31(v),48(v) 21. CR ( 1) C 10 1.99869 -11.01090 25(v),46(v),31(v),60(g) 22. CR ( 1) C 12 1.99869 -11.01090 52(v),57(v),37(v),70(g) 23. CR ( 1) C 13 1.99869 -10.99716 48(v),55(v),56(v),70(g) 72(v) 24. RY*( 1) C 1 0.00409 1.33091 25. RY*( 2) C 1 0.00099 0.99629 26. RY*( 3) C 1 0.00006 1.05524 27. RY*( 4) C 1 0.00002 1.61457 28. RY*( 1) H 2 0.00076 0.92782 29. RY*( 1) H 3 0.00063 0.90970 30. RY*( 1) C 4 0.00509 1.32319 31. RY*( 2) C 4 0.00148 1.12480 32. RY*( 3) C 4 0.00033 1.73170 33. RY*( 4) C 4 0.00019 1.50458 34. RY*( 1) H 5 0.00163 0.97304 35. RY*( 1) H 6 0.00149 0.97824 36. RY*( 1) C 7 0.00509 1.32319 37. RY*( 2) C 7 0.00148 1.12480 38. RY*( 3) C 7 0.00033 1.73170 39. RY*( 4) C 7 0.00019 1.50458 40. RY*( 1) H 8 0.00163 0.97304 41. RY*( 1) H 9 0.00149 0.97824 42. RY*( 1) C 10 0.00345 1.39745 43. RY*( 2) C 10 0.00262 1.07637 44. RY*( 3) C 10 0.00165 1.17647 45. RY*( 4) C 10 0.00041 1.75546 46. RY*( 1) H 11 0.00077 0.88024 47. RY*( 1) C 12 0.00345 1.39745 48. RY*( 2) C 12 0.00262 1.07637 49. RY*( 3) C 12 0.00165 1.17647 50. RY*( 4) C 12 0.00041 1.75546 51. RY*( 1) C 13 0.00409 1.33091 52. RY*( 2) C 13 0.00099 0.99629 53. RY*( 3) C 13 0.00006 1.05524 54. RY*( 4) C 13 0.00002 1.61457 55. RY*( 1) H 14 0.00063 0.90970 56. RY*( 1) H 15 0.00076 0.92782 57. RY*( 1) H 16 0.00077 0.88024 58. BD*( 1) C 1 - H 2 0.00716 0.74823 59. BD*( 1) C 1 - H 3 0.00585 0.75494 60. BD*( 1) C 1 - C 10 0.00902 0.89783 61. BD*( 2) C 1 - C 10 0.01626 0.21655 62. BD*( 1) C 4 - H 5 0.00844 0.74055 63. BD*( 1) C 4 - H 6 0.00852 0.73653 64. BD*( 1) C 4 - C 7 0.01653 0.58904 65. BD*( 1) C 4 - C 10 0.01508 0.61612 66. BD*( 1) C 7 - H 8 0.00844 0.74055 67. BD*( 1) C 7 - H 9 0.00852 0.73653 68. BD*( 1) C 7 - C 12 0.01508 0.61612 69. BD*( 1) C 10 - H 11 0.01069 0.76371 70. BD*( 1) C 12 - C 13 0.00902 0.89783 71. BD*( 2) C 12 - C 13 0.01626 0.21655 72. BD*( 1) C 12 - H 16 0.01069 0.76371 73. BD*( 1) C 13 - H 14 0.00585 0.75494 74. BD*( 1) C 13 - H 15 0.00716 0.74823 ------------------------------- Total Lewis 45.77011 ( 99.5002%) Valence non-Lewis 0.17856 ( 0.3882%) Rydberg non-Lewis 0.05133 ( 0.1116%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CH-MACTEACH02\SP\RHF\3-21G\C6H10\YF1411\05-Feb-2014\0\\# rhf/ 3-21g pop=(nbo,full) geom=connectivity\\APP 1,5 HEXADIENE- MO\\0,1\C,0 ,-0.00016739,2.80907799,-0.36813581\H,0,0.47338675,2.60223896,-1.30507 983\H,0,-0.4194435,3.77584858,-0.18249593\C,0,0.53452696,0.45516433,0. 31623799\H,0,0.86673367,0.02729891,1.23898924\H,0,1.36437825,0.5487594 3,-0.35270654\C,0,-0.53452696,-0.45516433,-0.31623799\H,0,-0.86673367, -0.02729891,-1.23898924\H,0,-1.36437825,-0.54875943,0.35270654\C,0,-0. 06891396,1.84659229,0.58342198\H,0,-0.5424668,2.05343178,1.52036656\C, 0,0.06891396,-1.84659229,-0.58342198\C,0,0.00016739,-2.80907799,0.3681 3581\H,0,0.4194435,-3.77584858,0.18249593\H,0,-0.47338675,-2.60223896, 1.30507983\H,0,0.5424668,-2.05343178,-1.52036656\\Version=EM64M-G09Rev D.01\State=1-AG\HF=-231.6827928\RMSD=5.889e-09\Dipole=0.,0.,0.\Quadrup ole=-1.5743646,-0.2528202,1.8271848,-1.2964191,-1.7645413,-0.2852973\P G=CI [X(C6H10)]\\@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 10.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 5 00:27:18 2014.