Entering Link 1 = C:\G03W\l1.exe PID= 1344. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 25-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ch1508\Computational\Mod3\Part3\DAA_HF_MOs.chk --------------------------------------------------- # hf/3-21g geom=connectivity pop=(nbo,full) gfprint --------------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=5,11=9,16=1,24=100,25=1,30=1/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.32787 0.31148 0. C 2.3281 1.70586 -0.00039 H 1.79276 -0.19773 -0.7803 H 1.79334 2.21455 -0.78126 C 3.19317 -0.40362 0.78526 C 5.15069 0.32029 0.05978 H 3.26394 -1.4696 0.67247 H 5.65932 -0.21322 0.84056 H 5.04417 -0.2139 -0.86214 C 3.1937 2.42139 0.7846 C 5.15122 1.6962 0.0608 H 3.26461 3.48734 0.6711 H 5.04531 2.23197 -0.86024 H 5.66006 2.22819 0.84251 H 3.49724 2.05314 1.74315 H 3.49766 -0.0345 1.7432 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.327869 0.311475 0.000000 2 6 0 2.328098 1.705859 -0.000390 3 1 0 1.792761 -0.197734 -0.780300 4 1 0 1.793339 2.214554 -0.781262 5 6 0 3.193166 -0.403616 0.785262 6 6 0 5.150687 0.320294 0.059780 7 1 0 3.263936 -1.469599 0.672470 8 1 0 5.659318 -0.213217 0.840555 9 1 0 5.044173 -0.213900 -0.862140 10 6 0 3.193702 2.421391 0.784598 11 6 0 5.151223 1.696202 0.060801 12 1 0 3.264611 3.487342 0.671103 13 1 0 5.045313 2.231970 -0.860238 14 1 0 5.660063 2.228189 0.842509 15 1 0 3.497241 2.053137 1.743153 16 1 0 3.497656 -0.034496 1.743197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394384 0.000000 3 H 1.074478 2.125679 0.000000 4 H 2.125512 1.074476 2.412288 0.000000 5 C 1.369938 2.411530 2.110570 3.356833 0.000000 6 C 2.823465 3.144904 3.499965 3.945549 2.209583 7 H 2.121476 3.378175 2.427455 4.224805 1.074267 8 H 3.475685 3.935361 4.192574 4.844601 2.474109 9 H 2.897863 3.435862 3.252482 4.058553 2.485187 10 C 2.411847 1.370205 3.357284 2.110857 2.825007 11 C 3.145233 2.823805 3.946354 3.500449 2.961092 12 H 3.378461 2.121707 4.225245 2.427755 3.893288 13 H 3.436977 2.898170 4.060658 3.252979 3.617241 14 H 3.935369 3.476392 4.845063 4.193849 3.607666 15 H 2.727526 2.127778 3.786752 3.049919 2.654365 16 H 2.127636 2.727049 3.049812 3.786267 1.070796 6 7 8 9 10 6 C 0.000000 7 H 2.671879 0.000000 8 H 1.073755 2.710093 0.000000 9 H 1.070815 2.664780 1.810407 0.000000 10 C 2.961378 3.893239 3.608816 3.616732 0.000000 11 C 1.375908 3.736079 2.124160 2.124093 2.209450 12 H 3.736468 4.956941 4.411063 4.383705 1.074319 13 H 2.124157 4.384531 3.041157 2.445871 2.483914 14 H 2.124192 4.409532 2.441407 3.041208 2.474594 15 H 2.927520 3.689236 3.259696 3.784179 1.070782 16 H 2.385850 1.805714 2.349359 3.035075 2.653805 11 12 13 14 15 11 C 0.000000 12 H 2.672070 0.000000 13 H 1.070783 2.663055 0.000000 14 H 1.073776 2.711648 1.810326 0.000000 15 H 2.386078 1.805644 3.034164 2.349383 0.000000 16 H 2.925757 3.688772 3.782854 3.256837 2.087633 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293585 -0.697132 -0.290638 2 6 0 -1.293356 0.697252 -0.291028 3 1 0 -1.828692 -1.206341 -1.070938 4 1 0 -1.828115 1.205947 -1.071900 5 6 0 -0.428287 -1.412222 0.494624 6 6 0 1.529233 -0.688311 -0.230858 7 1 0 -0.357517 -2.478205 0.381832 8 1 0 2.037865 -1.221822 0.549917 9 1 0 1.422720 -1.222505 -1.152778 10 6 0 -0.427753 1.412785 0.493960 11 6 0 1.529769 0.687597 -0.229837 12 1 0 -0.356844 2.478736 0.380465 13 1 0 1.423859 1.223365 -1.150876 14 1 0 2.038609 1.219584 0.551871 15 1 0 -0.124213 1.044531 1.452515 16 1 0 -0.123798 -1.043102 1.452559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4449116 3.6246944 2.3549574 Standard basis: 3-21G (6D, 7F) AO basis set: Atom C1 Shell 1 S 3 bf 1 - 1 -2.444520713965 -1.317387678423 -0.549226429516 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 -2.444520713965 -1.317387678423 -0.549226429516 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.444520713965 -1.317387678423 -0.549226429516 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 4 S 3 bf 10 - 10 -2.444089054256 1.317616207277 -0.549963422708 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C2 Shell 5 SP 2 bf 11 - 14 -2.444089054256 1.317616207277 -0.549963422708 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C2 Shell 6 SP 1 bf 15 - 18 -2.444089054256 1.317616207277 -0.549963422708 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H3 Shell 7 S 2 bf 19 - 19 -3.455727888868 -2.279653650718 -2.023779731814 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H3 Shell 8 S 1 bf 20 - 20 -3.455727888868 -2.279653650718 -2.023779731814 0.1831915800D+00 0.1000000000D+01 Atom H4 Shell 9 S 2 bf 21 - 21 -3.454637508672 2.278910025877 -2.025597648355 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H4 Shell 10 S 1 bf 22 - 22 -3.454637508672 2.278910025877 -2.025597648355 0.1831915800D+00 0.1000000000D+01 Atom C5 Shell 11 S 3 bf 23 - 23 -0.809345801712 -2.668713154350 0.934703693860 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C5 Shell 12 SP 2 bf 24 - 27 -0.809345801712 -2.668713154350 0.934703693860 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C5 Shell 13 SP 1 bf 28 - 31 -0.809345801712 -2.668713154350 0.934703693860 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 14 S 3 bf 32 - 32 2.889832225060 -1.300719981937 -0.436258601230 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C6 Shell 15 SP 2 bf 33 - 36 2.889832225060 -1.300719981937 -0.436258601230 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C6 Shell 16 SP 1 bf 37 - 40 2.889832225060 -1.300719981937 -0.436258601230 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H7 Shell 17 S 2 bf 41 - 41 -0.675609051781 -4.683129032567 0.721557703762 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H7 Shell 18 S 1 bf 42 - 42 -0.675609051781 -4.683129032567 0.721557703762 0.1831915800D+00 0.1000000000D+01 Atom H8 Shell 19 S 2 bf 43 - 43 3.851005934404 -2.308909264655 1.039192320983 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H8 Shell 20 S 1 bf 44 - 44 3.851005934404 -2.308909264655 1.039192320983 0.1831915800D+00 0.1000000000D+01 Atom H9 Shell 21 S 2 bf 45 - 45 2.688550352286 -2.310200427399 -2.178434918614 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H9 Shell 22 S 1 bf 46 - 46 2.688550352286 -2.310200427399 -2.178434918614 0.1831915800D+00 0.1000000000D+01 Atom C10 Shell 23 S 3 bf 47 - 47 -0.808335111922 2.669776402478 0.933448915707 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C10 Shell 24 SP 2 bf 48 - 51 -0.808335111922 2.669776402478 0.933448915707 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C10 Shell 25 SP 1 bf 52 - 55 -0.808335111922 2.669776402478 0.933448915707 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 26 S 3 bf 56 - 56 2.890844045102 1.299369323952 -0.434329190847 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C11 Shell 27 SP 2 bf 57 - 60 2.890844045102 1.299369323952 -0.434329190847 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C11 Shell 28 SP 1 bf 61 - 64 2.890844045102 1.299369323952 -0.434329190847 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H12 Shell 29 S 2 bf 65 - 65 -0.674337352901 4.684131919965 0.718974448137 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H12 Shell 30 S 1 bf 66 - 66 -0.674337352901 4.684131919965 0.718974448137 0.1831915800D+00 0.1000000000D+01 Atom H13 Shell 31 S 2 bf 67 - 67 2.690702732376 2.311824032664 -2.174840659508 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H13 Shell 32 S 1 bf 68 - 68 2.690702732376 2.311824032664 -2.174840659508 0.1831915800D+00 0.1000000000D+01 Atom H14 Shell 33 S 2 bf 69 - 69 3.852411876153 2.304679457638 1.042884845848 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H14 Shell 34 S 1 bf 70 - 70 3.852411876153 2.304679457638 1.042884845848 0.1831915800D+00 0.1000000000D+01 Atom H15 Shell 35 S 2 bf 71 - 71 -0.234729243731 1.973877431509 2.744855350008 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H15 Shell 36 S 1 bf 72 - 72 -0.234729243731 1.973877431509 2.744855350008 0.1831915800D+00 0.1000000000D+01 Atom H16 Shell 37 S 2 bf 73 - 73 -0.233943379097 -1.971177206304 2.744938497958 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H16 Shell 38 S 1 bf 74 - 74 -0.233943379097 -1.971177206304 2.744938497958 0.1831915800D+00 0.1000000000D+01 There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5579830126 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.603197010 A.U. after 5 cycles Convg = 0.4480D-04 -V/T = 2.0018 S**2 = 0.0000 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17191 -11.17144 -11.16235 -11.16211 -11.15616 Alpha occ. eigenvalues -- -11.15576 -1.09760 -1.01491 -0.97895 -0.84880 Alpha occ. eigenvalues -- -0.79315 -0.71238 -0.67582 -0.63969 -0.59522 Alpha occ. eigenvalues -- -0.56719 -0.56497 -0.51452 -0.50043 -0.48112 Alpha occ. eigenvalues -- -0.47759 -0.30290 -0.30078 Alpha virt. eigenvalues -- 0.14233 0.17292 0.26627 0.28090 0.31643 Alpha virt. eigenvalues -- 0.32854 0.33396 0.33554 0.35654 0.39609 Alpha virt. eigenvalues -- 0.39623 0.43801 0.44665 0.49565 0.53393 Alpha virt. eigenvalues -- 0.60221 0.66362 0.83944 0.88181 0.92833 Alpha virt. eigenvalues -- 0.97466 1.00367 1.00716 1.02723 1.06607 Alpha virt. eigenvalues -- 1.08575 1.08639 1.10662 1.12709 1.18705 Alpha virt. eigenvalues -- 1.20790 1.30187 1.31985 1.32443 1.33311 Alpha virt. eigenvalues -- 1.37290 1.38082 1.39950 1.42613 1.44077 Alpha virt. eigenvalues -- 1.47227 1.52598 1.57271 1.63118 1.67557 Alpha virt. eigenvalues -- 1.78617 1.88052 1.92912 2.21301 2.29917 Alpha virt. eigenvalues -- 2.77261 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -11.17191 -11.17144 -11.16235 -11.16211 -11.15616 1 1 C 1S -0.00415 -0.00624 -0.01194 -0.01607 -0.68095 2 2S 0.00128 -0.00328 -0.00152 -0.00209 -0.07132 3 2PX 0.00028 -0.00086 -0.00052 -0.00066 -0.00105 4 2PY -0.00119 0.00016 0.00022 0.00021 -0.00122 5 2PZ 0.00060 -0.00108 -0.00014 0.00001 -0.00057 6 3S -0.02186 0.01744 -0.00447 0.00040 0.07976 7 3PX -0.01087 0.00669 -0.00294 -0.00071 0.01225 8 3PY 0.00571 -0.00448 -0.00183 -0.00064 0.01699 9 3PZ -0.01015 0.00615 -0.00265 -0.00092 0.01040 10 2 C 1S 0.00377 -0.00650 0.01124 -0.01665 0.71497 11 2S -0.00146 -0.00321 0.00142 -0.00217 0.07461 12 2PX -0.00033 -0.00084 0.00048 -0.00068 0.00109 13 2PY -0.00119 -0.00009 0.00021 -0.00022 -0.00118 14 2PZ -0.00066 -0.00105 0.00014 0.00000 0.00056 15 3S 0.02278 0.01621 0.00449 0.00023 -0.08167 16 3PX 0.01122 0.00608 0.00291 -0.00083 -0.01244 17 3PY 0.00595 0.00415 -0.00181 0.00072 0.01671 18 3PZ 0.01047 0.00559 0.00261 -0.00104 -0.01052 19 3 H 1S 0.00024 -0.00074 -0.00020 -0.00003 0.00102 20 2S -0.00165 0.00192 -0.00153 -0.00105 -0.00352 21 4 H 1S -0.00028 -0.00073 0.00020 -0.00003 -0.00109 22 2S 0.00175 0.00183 0.00149 -0.00112 0.00394 23 5 C 1S -0.67844 0.71666 0.02806 0.02122 0.00393 24 2S -0.07147 0.07230 -0.00121 -0.00077 0.00188 25 2PX -0.00120 0.00059 -0.00037 -0.00047 -0.00022 26 2PY -0.00124 -0.00010 -0.00058 -0.00051 0.00000 27 2PZ 0.00009 -0.00031 0.00002 0.00017 0.00000 28 3S 0.06456 -0.05586 0.01156 0.00688 -0.02171 29 3PX -0.00040 0.00126 0.00407 0.00407 0.00593 30 3PY 0.01056 -0.00272 0.00628 0.00339 -0.00959 31 3PZ -0.00390 0.00382 -0.00182 -0.00109 0.00403 32 6 C 1S 0.02829 -0.02366 0.71245 0.68238 -0.01131 33 2S 0.00735 -0.00540 0.07509 0.06689 -0.00070 34 2PX -0.00074 0.00044 -0.00082 -0.00068 -0.00075 35 2PY -0.00071 0.00008 0.00082 -0.00139 -0.00002 36 2PZ 0.00011 -0.00016 0.00043 0.00031 -0.00059 37 3S -0.01953 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0.00000 69 14 H 1S 0.00013 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00190 0.00000 -0.00007 -0.00059 -0.00001 71 15 H 1S 0.00000 -0.00124 0.01163 0.00567 0.00793 72 2S 0.00001 0.00120 0.00591 0.00413 0.00495 73 16 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 74 2S 0.00053 -0.00002 0.00008 -0.00001 0.00011 51 52 53 54 55 51 2PZ 0.28248 52 3S 0.00000 0.75928 53 3PX 0.00000 0.00000 0.22673 54 3PY 0.00000 0.00000 0.00000 0.19789 55 3PZ 0.12131 0.00000 0.00000 0.00000 0.20541 56 11 C 1S 0.00000 0.00038 0.00036 0.00016 0.00003 57 2S 0.00001 -0.00044 -0.00110 -0.00026 -0.00003 58 2PX 0.00014 0.00245 0.00980 0.00183 0.00316 59 2PY 0.00001 -0.00025 0.00052 -0.00014 0.00014 60 2PZ 0.00001 -0.00001 0.00202 0.00004 -0.00046 61 3S 0.00047 -0.02271 -0.00622 -0.00197 0.00121 62 3PX 0.00279 0.00080 0.03285 0.00631 0.01367 63 3PY 0.00019 -0.00335 -0.00016 -0.00072 0.00050 64 3PZ -0.00057 -0.00086 0.00838 0.00029 -0.00520 65 12 H 1S 0.00078 0.06314 -0.00003 0.08319 0.00176 66 2S 0.00026 0.03733 -0.00040 0.08267 0.00112 67 13 H 1S 0.00000 -0.00036 -0.00126 -0.00001 -0.00073 68 2S -0.00045 -0.00060 -0.00329 0.00007 -0.00324 69 14 H 1S 0.00000 -0.00078 -0.00120 -0.00007 0.00000 70 2S 0.00000 -0.00322 -0.00463 -0.00021 0.00003 71 15 H 1S 0.04974 0.06755 0.00689 0.01538 0.06377 72 2S 0.03136 0.04282 0.00687 0.01496 0.06075 73 16 H 1S 0.00000 -0.00016 -0.00003 -0.00028 -0.00020 74 2S 0.00000 0.00058 -0.00013 0.00032 -0.00030 56 57 58 59 60 56 11 C 1S 2.03919 57 2S 0.02090 0.11166 58 2PX 0.00000 0.00000 0.21391 59 2PY 0.00000 0.00000 0.00000 0.31361 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.28211 61 3S -0.07404 0.17681 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 0.12789 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.10037 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.13352 65 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00001 -0.00003 -0.00016 -0.00014 -0.00002 67 13 H 1S -0.00127 0.01191 0.00081 0.01573 0.04674 68 2S 0.00093 0.00666 0.00051 0.01077 0.02931 69 14 H 1S -0.00122 0.01131 0.01349 0.01523 0.03380 70 2S 0.00114 0.00563 0.00919 0.01087 0.02227 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 72 2S 0.00000 -0.00012 -0.00052 -0.00002 -0.00062 73 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 -0.00002 -0.00018 0.00001 -0.00006 61 62 63 64 65 61 3S 0.76135 62 3PX 0.00000 0.28684 63 3PY 0.00000 0.00000 0.12602 64 3PZ 0.00000 0.00000 0.00000 0.23778 65 12 H 1S -0.00026 -0.00049 -0.00032 -0.00004 0.18632 66 2S -0.00099 -0.00156 -0.00091 -0.00026 0.08716 67 13 H 1S 0.06553 0.00132 0.01780 0.06678 0.00000 68 2S 0.03952 0.00099 0.01707 0.06551 -0.00005 69 14 H 1S 0.06420 0.01812 0.01585 0.05022 0.00000 70 2S 0.03723 0.02038 0.01576 0.04893 0.00000 71 15 H 1S -0.00081 -0.00132 -0.00016 -0.00113 -0.00019 72 2S -0.00320 -0.00495 -0.00039 -0.00492 -0.00510 73 16 H 1S -0.00007 -0.00032 0.00004 -0.00010 0.00000 74 2S -0.00095 -0.00268 0.00035 -0.00070 0.00000 66 67 68 69 70 66 2S 0.10970 67 13 H 1S -0.00003 0.18506 68 2S -0.00014 0.08530 0.10603 69 14 H 1S -0.00003 -0.00019 -0.00482 0.18458 70 2S 0.00000 -0.00516 -0.01437 0.08883 0.11626 71 15 H 1S -0.00467 0.00000 0.00004 0.00000 -0.00022 72 2S -0.01417 0.00003 0.00053 -0.00031 -0.00107 73 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 74 2S -0.00004 0.00000 0.00001 0.00001 0.00015 71 72 73 74 71 15 H 1S 0.18502 72 2S 0.08553 0.10877 73 16 H 1S 0.00000 0.00056 0.18501 74 2S 0.00056 0.00316 0.08553 0.10875 Gross orbital populations: 1 1 1 C 1S 1.98801 2 2S 0.39413 3 2PX 0.48929 4 2PY 0.61018 5 2PZ 0.52447 6 3S 0.89562 7 3PX 0.50944 8 3PY 0.30638 9 3PZ 0.52693 10 2 C 1S 1.98801 11 2S 0.39411 12 2PX 0.48919 13 2PY 0.61015 14 2PZ 0.52445 15 3S 0.89566 16 3PX 0.50947 17 3PY 0.30632 18 3PZ 0.52703 19 3 H 1S 0.47860 20 2S 0.30151 21 4 H 1S 0.47861 22 2S 0.30153 23 5 C 1S 1.98874 24 2S 0.38244 25 2PX 0.44458 26 2PY 0.57040 27 2PZ 0.54448 28 3S 1.02255 29 3PX 0.48338 30 3PY 0.48405 31 3PZ 0.49767 32 6 C 1S 1.98838 33 2S 0.37853 34 2PX 0.41554 35 2PY 0.60265 36 2PZ 0.54721 37 3S 1.02116 38 3PX 0.58334 39 3PY 0.33899 40 3PZ 0.56243 41 7 H 1S 0.47876 42 2S 0.30823 43 8 H 1S 0.47636 44 2S 0.30960 45 9 H 1S 0.47729 46 2S 0.29845 47 10 C 1S 1.98874 48 2S 0.38240 49 2PX 0.44447 50 2PY 0.57028 51 2PZ 0.54456 52 3S 1.02267 53 3PX 0.48346 54 3PY 0.48400 55 3PZ 0.49778 56 11 C 1S 1.98838 57 2S 0.37852 58 2PX 0.41552 59 2PY 0.60265 60 2PZ 0.54725 61 3S 1.02112 62 3PX 0.58338 63 3PY 0.33901 64 3PZ 0.56245 65 12 H 1S 0.47874 66 2S 0.30828 67 13 H 1S 0.47729 68 2S 0.29839 69 14 H 1S 0.47636 70 2S 0.30966 71 15 H 1S 0.47742 72 2S 0.29276 73 16 H 1S 0.47742 74 2S 0.29275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.238072 0.428147 0.406072 -0.038883 0.463479 -0.028777 2 C 0.428147 5.237936 -0.038833 0.406058 -0.101966 -0.023585 3 H 0.406072 -0.038833 0.451039 -0.001634 -0.039027 0.000683 4 H -0.038883 0.406058 -0.001634 0.451107 0.002419 -0.000029 5 C 0.463479 -0.101966 -0.039027 0.002419 5.307624 0.058992 6 C -0.028777 -0.023585 0.000683 -0.000029 0.058992 5.343330 7 H -0.046163 0.003350 -0.002544 -0.000044 0.391096 -0.005173 8 H 0.000491 0.000117 -0.000007 0.000001 -0.010787 0.392394 9 H -0.003442 0.000721 0.000067 0.000006 -0.010088 0.396611 10 C -0.101911 0.463571 0.002415 -0.039001 -0.029699 -0.016121 11 C -0.023542 -0.028777 -0.000029 0.000684 -0.016131 0.438012 12 H 0.003348 -0.046138 -0.000044 -0.002544 0.000194 0.000407 13 H 0.000719 -0.003448 0.000006 0.000067 0.000846 -0.046160 14 H 0.000117 0.000492 0.000001 -0.000007 0.001089 -0.049514 15 H 0.000365 -0.053631 0.000042 0.001901 -0.000051 -0.004661 16 H -0.053640 0.000366 0.001902 0.000042 0.400292 -0.018168 7 8 9 10 11 12 1 C -0.046163 0.000491 -0.003442 -0.101911 -0.023542 0.003348 2 C 0.003350 0.000117 0.000721 0.463571 -0.028777 -0.046138 3 H -0.002544 -0.000007 0.000067 0.002415 -0.000029 -0.000044 4 H -0.000044 0.000001 0.000006 -0.039001 0.000684 -0.002544 5 C 0.391096 -0.010787 -0.010088 -0.029699 -0.016131 0.000194 6 C -0.005173 0.392394 0.396611 -0.016121 0.438012 0.000407 7 H 0.470292 -0.000034 -0.000220 0.000194 0.000407 -0.000001 8 H -0.000034 0.478454 -0.024530 0.001090 -0.049516 -0.000009 9 H -0.000220 -0.024530 0.461715 0.000845 -0.046174 -0.000011 10 C 0.000194 0.001090 0.000845 5.307624 0.058970 0.391076 11 C 0.000407 -0.049516 -0.046174 0.058970 5.343372 -0.005173 12 H -0.000001 -0.000009 -0.000011 0.391076 -0.005173 0.470335 13 H -0.000011 0.002162 -0.002522 -0.010129 0.396624 -0.000222 14 H -0.000009 -0.002419 0.002164 -0.010769 0.392391 -0.000033 15 H -0.000035 0.000159 0.000011 0.400254 -0.018158 -0.024135 16 H -0.024116 -0.001601 0.000591 -0.000051 -0.004679 -0.000035 13 14 15 16 1 C 0.000719 0.000117 0.000365 -0.053640 2 C -0.003448 0.000492 -0.053631 0.000366 3 H 0.000006 0.000001 0.000042 0.001902 4 H 0.000067 -0.000007 0.001901 0.000042 5 C 0.000846 0.001089 -0.000051 0.400292 6 C -0.046160 -0.049514 -0.004661 -0.018168 7 H -0.000011 -0.000009 -0.000035 -0.024116 8 H 0.002162 -0.002419 0.000159 -0.001601 9 H -0.002522 0.002164 0.000011 0.000591 10 C -0.010129 -0.010769 0.400254 -0.000051 11 C 0.396624 0.392391 -0.018158 -0.004679 12 H -0.000222 -0.000033 -0.024135 -0.000035 13 H 0.461693 -0.024542 0.000591 0.000012 14 H -0.024542 0.478495 -0.001600 0.000160 15 H 0.000591 -0.001600 0.464853 0.004277 16 H 0.000012 0.000160 0.004277 0.464812 Mulliken atomic charges: 1 1 C -0.244452 2 C -0.244379 3 H 0.219891 4 H 0.219856 5 C -0.418281 6 C -0.438239 7 H 0.213009 8 H 0.214037 9 H 0.224257 10 C -0.418359 11 C -0.438279 12 H 0.212984 13 H 0.224315 14 H 0.213983 15 H 0.229820 16 H 0.229837 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.024561 2 C -0.024522 3 H 0.000000 4 H 0.000000 5 C 0.024564 6 C 0.000055 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.024444 11 C 0.000019 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 597.1914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5763 Y= -0.0008 Z= 0.0634 Tot= 0.5798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4321 YY= -35.8799 ZZ= -37.4475 XY= 0.0019 XZ= 3.1283 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8456 YY= 2.7066 ZZ= 1.1390 XY= 0.0019 XZ= 3.1283 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6467 YYY= -0.0031 ZZZ= 0.4164 XYY= 1.5683 XXY= -0.0066 XXZ= -2.4835 XZZ= 1.1376 YZZ= 0.0017 YYZ= -1.1582 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.0143 YYYY= -301.8639 ZZZZ= -99.5899 XXXY= 0.0118 XXXZ= 20.6041 YYYX= 0.0099 YYYZ= -0.0134 ZZZX= 4.3737 ZZZY= 0.0082 XXYY= -119.1632 XXZZ= -80.1870 YYZZ= -69.6738 XXYZ= 0.0003 YYXZ= 5.4944 ZZXY= -0.0011 N-N= 2.275579830126D+02 E-N=-9.934153128599D+02 KE= 2.311827046330D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -11.17191 15.87921 2 (A)--O -11.17144 15.87524 3 (A)--O -11.16235 15.87498 4 (A)--O -11.16211 15.87558 5 (A)--O -11.15616 15.87307 6 (A)--O -11.15576 15.87274 7 (A)--O -1.09760 1.43948 8 (A)--O -1.01491 1.49343 9 (A)--O -0.97895 1.50020 10 (A)--O -0.84880 1.36226 11 (A)--O -0.79315 1.26186 12 (A)--O -0.71238 1.27825 13 (A)--O -0.67582 0.92323 14 (A)--O -0.63969 0.94400 15 (A)--O -0.59522 1.21358 16 (A)--O -0.56719 1.23038 17 (A)--O -0.56497 1.11822 18 (A)--O -0.51452 1.12783 19 (A)--O -0.50043 1.20287 20 (A)--O -0.48112 1.14685 21 (A)--O -0.47759 0.91562 22 (A)--O -0.30290 1.05849 23 (A)--O -0.30078 1.12401 24 (A)--V 0.14233 1.27444 25 (A)--V 0.17292 1.27702 26 (A)--V 0.26627 0.93418 27 (A)--V 0.28090 0.86098 28 (A)--V 0.31643 0.84464 29 (A)--V 0.32854 1.30354 30 (A)--V 0.33396 1.00098 31 (A)--V 0.33554 1.25646 32 (A)--V 0.35654 1.02885 33 (A)--V 0.39609 1.21622 34 (A)--V 0.39623 0.98283 35 (A)--V 0.43801 1.02003 36 (A)--V 0.44665 1.15574 37 (A)--V 0.49565 1.44647 38 (A)--V 0.53393 1.33717 39 (A)--V 0.60221 1.71878 40 (A)--V 0.66362 1.44947 41 (A)--V 0.83944 1.91427 42 (A)--V 0.88181 1.91063 43 (A)--V 0.92833 2.08613 44 (A)--V 0.97466 2.26725 45 (A)--V 1.00367 2.56707 46 (A)--V 1.00716 2.23085 47 (A)--V 1.02723 2.70671 48 (A)--V 1.06607 2.59471 49 (A)--V 1.08575 2.44186 50 (A)--V 1.08639 2.72790 51 (A)--V 1.10662 2.79694 52 (A)--V 1.12709 2.58622 53 (A)--V 1.18705 2.93345 54 (A)--V 1.20790 2.94206 55 (A)--V 1.30187 3.14855 56 (A)--V 1.31985 3.45692 57 (A)--V 1.32443 3.41425 58 (A)--V 1.33311 3.35000 59 (A)--V 1.37290 3.08775 60 (A)--V 1.38082 3.13268 61 (A)--V 1.39950 3.17714 62 (A)--V 1.42613 3.32408 63 (A)--V 1.44077 3.02480 64 (A)--V 1.47227 3.02269 65 (A)--V 1.52598 2.69798 66 (A)--V 1.57271 2.74419 67 (A)--V 1.63118 2.59502 68 (A)--V 1.67557 3.11051 69 (A)--V 1.78617 2.91076 70 (A)--V 1.88052 3.29467 71 (A)--V 1.92912 3.23765 72 (A)--V 2.21301 3.28690 73 (A)--V 2.29917 3.41131 74 (A)--V 2.77261 3.76485 Total kinetic energy from orbitals= 2.311827046330D+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: Title Card Required Storage needed: 17286 in NPA, 22391 in NBO ( 6290660 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99852 -10.97419 2 C 1 S Val( 2S) 0.93485 -0.14769 3 C 1 S Ryd( 3S) 0.00081 1.85147 4 C 1 px Val( 2p) 1.07872 -0.04575 5 C 1 px Ryd( 3p) 0.00375 1.17029 6 C 1 py Val( 2p) 1.11034 -0.02164 7 C 1 py Ryd( 3p) 0.00532 1.13341 8 C 1 pz Val( 2p) 1.13739 -0.04664 9 C 1 pz Ryd( 3p) 0.00466 1.28872 10 C 2 S Cor( 1S) 1.99852 -10.97425 11 C 2 S Val( 2S) 0.93491 -0.14780 12 C 2 S Ryd( 3S) 0.00081 1.85143 13 C 2 px Val( 2p) 1.07862 -0.04572 14 C 2 px Ryd( 3p) 0.00375 1.17024 15 C 2 py Val( 2p) 1.11024 -0.02163 16 C 2 py Ryd( 3p) 0.00531 1.13308 17 C 2 pz Val( 2p) 1.13746 -0.04662 18 C 2 pz Ryd( 3p) 0.00466 1.28901 19 H 3 S Val( 1S) 0.76880 0.19987 20 H 3 S Ryd( 2S) 0.00078 0.90015 21 H 4 S Val( 1S) 0.76882 0.19986 22 H 4 S Ryd( 2S) 0.00078 0.90020 23 C 5 S Cor( 1S) 1.99866 -11.00974 24 C 5 S Val( 2S) 1.04642 -0.23695 25 C 5 S Ryd( 3S) 0.00135 2.05179 26 C 5 px Val( 2p) 0.99827 -0.04379 27 C 5 px Ryd( 3p) 0.00522 1.08600 28 C 5 py Val( 2p) 1.19797 -0.05410 29 C 5 py Ryd( 3p) 0.00475 1.26181 30 C 5 pz Val( 2p) 1.15311 -0.05671 31 C 5 pz Ryd( 3p) 0.00312 1.09560 32 C 6 S Cor( 1S) 1.99857 -11.00169 33 C 6 S Val( 2S) 1.05450 -0.25005 34 C 6 S Ryd( 3S) 0.00160 2.01671 35 C 6 px Val( 2p) 1.03410 -0.04576 36 C 6 px Ryd( 3p) 0.00416 1.15828 37 C 6 py Val( 2p) 1.14202 -0.05948 38 C 6 py Ryd( 3p) 0.00460 0.98407 39 C 6 pz Val( 2p) 1.22087 -0.04796 40 C 6 pz Ryd( 3p) 0.00367 1.27780 41 H 7 S Val( 1S) 0.77128 0.18117 42 H 7 S Ryd( 2S) 0.00064 0.92638 43 H 8 S Val( 1S) 0.77242 0.17977 44 H 8 S Ryd( 2S) 0.00083 0.95669 45 H 9 S Val( 1S) 0.76502 0.19578 46 H 9 S Ryd( 2S) 0.00080 0.95054 47 C 10 S Cor( 1S) 1.99866 -11.00982 48 C 10 S Val( 2S) 1.04654 -0.23710 49 C 10 S Ryd( 3S) 0.00135 2.05194 50 C 10 px Val( 2p) 0.99822 -0.04380 51 C 10 px Ryd( 3p) 0.00521 1.08603 52 C 10 py Val( 2p) 1.19784 -0.05411 53 C 10 py Ryd( 3p) 0.00475 1.26166 54 C 10 pz Val( 2p) 1.15333 -0.05672 55 C 10 pz Ryd( 3p) 0.00312 1.09574 56 C 11 S Cor( 1S) 1.99857 -11.00168 57 C 11 S Val( 2S) 1.05448 -0.25005 58 C 11 S Ryd( 3S) 0.00160 2.01669 59 C 11 px Val( 2p) 1.03413 -0.04575 60 C 11 px Ryd( 3p) 0.00416 1.15828 61 C 11 py Val( 2p) 1.14204 -0.05948 62 C 11 py Ryd( 3p) 0.00460 0.98419 63 C 11 pz Val( 2p) 1.22094 -0.04799 64 C 11 pz Ryd( 3p) 0.00366 1.27770 65 H 12 S Val( 1S) 0.77127 0.18111 66 H 12 S Ryd( 2S) 0.00064 0.92644 67 H 13 S Val( 1S) 0.76499 0.19582 68 H 13 S Ryd( 2S) 0.00080 0.95062 69 H 14 S Val( 1S) 0.77244 0.17975 70 H 14 S Ryd( 2S) 0.00083 0.95665 71 H 15 S Val( 1S) 0.77111 0.17916 72 H 15 S Ryd( 2S) 0.00092 1.02028 73 H 16 S Val( 1S) 0.77111 0.17915 74 H 16 S Ryd( 2S) 0.00092 1.02035 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 11 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.27436 1.99852 4.26130 0.01454 6.27436 C 2 -0.27429 1.99852 4.26123 0.01454 6.27429 H 3 0.23042 0.00000 0.76880 0.00078 0.76958 H 4 0.23040 0.00000 0.76882 0.00078 0.76960 C 5 -0.40886 1.99866 4.39577 0.01443 6.40886 C 6 -0.46409 1.99857 4.45149 0.01403 6.46409 H 7 0.22808 0.00000 0.77128 0.00064 0.77192 H 8 0.22675 0.00000 0.77242 0.00083 0.77325 H 9 0.23418 0.00000 0.76502 0.00080 0.76582 C 10 -0.40901 1.99866 4.39593 0.01442 6.40901 C 11 -0.46419 1.99857 4.45160 0.01403 6.46419 H 12 0.22809 0.00000 0.77127 0.00064 0.77191 H 13 0.23421 0.00000 0.76499 0.00080 0.76579 H 14 0.22673 0.00000 0.77244 0.00083 0.77327 H 15 0.22798 0.00000 0.77111 0.00092 0.77202 H 16 0.22797 0.00000 0.77111 0.00092 0.77203 ======================================================================= * Total * 0.00000 11.99149 33.91457 0.09394 46.00000 Natural Population -------------------------------------------------------- Core 11.99149 ( 99.9291% of 12) Valence 33.91457 ( 99.7487% of 34) Natural Minimal Basis 45.90606 ( 99.7958% of 46) Natural Rydberg Basis 0.09394 ( 0.2042% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.93)2p( 3.33)3p( 0.01) C 2 [core]2S( 0.93)2p( 3.33)3p( 0.01) H 3 1S( 0.77) H 4 1S( 0.77) C 5 [core]2S( 1.05)2p( 3.35)3p( 0.01) C 6 [core]2S( 1.05)2p( 3.40)3p( 0.01) H 7 1S( 0.77) H 8 1S( 0.77) H 9 1S( 0.77) C 10 [core]2S( 1.05)2p( 3.35)3p( 0.01) C 11 [core]2S( 1.05)2p( 3.40)3p( 0.01) H 12 1S( 0.77) H 13 1S( 0.76) H 14 1S( 0.77) H 15 1S( 0.77) 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 42.86869 3.13131 6 14 0 3 3 3 0.56 2(2) 1.90 42.86869 3.13131 6 14 0 3 3 3 0.56 3(1) 1.80 42.86869 3.13131 6 14 0 3 3 3 0.56 4(2) 1.80 42.86869 3.13131 6 14 0 3 3 3 0.56 5(1) 1.70 44.98170 1.01830 6 17 0 0 0 3 0.36 6(2) 1.70 44.98170 1.01830 6 17 0 0 0 3 0.36 7(1) 1.60 44.98170 1.01830 6 17 0 0 0 3 0.36 8(2) 1.60 44.98170 1.01830 6 17 0 0 0 3 0.36 9(1) 1.50 44.57894 1.42106 6 17 0 0 0 3 0.56 10(2) 1.50 44.98170 1.01830 6 17 0 0 0 3 0.36 11(3) 1.50 44.57894 1.42106 6 17 0 0 0 3 0.56 12(4) 1.50 44.98170 1.01830 6 17 0 0 0 3 0.36 13(1) 1.60 44.98170 1.01830 6 17 0 0 0 3 0.36 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 11 -------------------------------------------------------- Core 11.99145 ( 99.929% of 12) Valence Lewis 32.99025 ( 97.030% of 34) ================== ============================ Total Lewis 44.98170 ( 97.786% of 46) ----------------------------------------------------- Valence non-Lewis 0.96362 ( 2.095% of 46) Rydberg non-Lewis 0.05468 ( 0.119% of 46) ================== ============================ Total non-Lewis 1.01830 ( 2.214% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98037) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 34.92%)p 1.86( 65.08%) 0.0000 0.5909 0.0081 -0.0717 -0.0203 0.8006 0.0269 0.0542 -0.0229 ( 50.00%) 0.7071* C 2 s( 34.92%)p 1.86( 65.08%) 0.0000 0.5909 0.0081 -0.0720 -0.0202 -0.8006 -0.0270 0.0548 -0.0228 2. (1.98161) BD ( 1) C 1 - H 3 ( 61.56%) 0.7846* C 1 s( 29.62%)p 2.38( 70.38%) -0.0003 0.5441 -0.0155 -0.4104 0.0027 -0.3962 0.0054 -0.6149 0.0131 ( 38.44%) 0.6200* H 3 s(100.00%) 1.0000 0.0006 3. (1.98548) BD ( 1) C 1 - C 5 ( 50.37%) 0.7097* C 1 s( 35.49%)p 1.82( 64.51%) 0.0000 -0.5956 -0.0101 -0.4469 -0.0103 0.4323 0.0387 -0.5068 -0.0046 ( 49.63%) 0.7045* C 5 s( 36.00%)p 1.78( 64.00%) -0.0003 -0.5995 -0.0235 0.5397 0.0435 -0.4052 -0.0120 0.4262 0.0284 4. (1.72719) BD ( 2) C 1 - C 5 ( 52.33%) 0.7234* C 1 s( 0.00%)p 1.00(100.00%) -0.0005 -0.0009 0.0006 0.7908 -0.0283 0.1122 -0.0063 -0.6007 0.0194 ( 47.67%) 0.6905* C 5 s( 2.29%)p42.66( 97.71%) 0.0010 0.1511 -0.0085 0.7798 -0.0429 0.2184 -0.0073 -0.5649 0.0188 5. (1.98162) BD ( 1) C 2 - H 4 ( 61.56%) 0.7846* C 2 s( 29.62%)p 2.38( 70.38%) -0.0003 0.5441 -0.0155 -0.4101 0.0027 0.3959 -0.0053 -0.6153 0.0131 ( 38.44%) 0.6200* H 4 s(100.00%) 1.0000 0.0006 6. (1.98549) BD ( 1) C 2 - C 10 ( 50.37%) 0.7097* C 2 s( 35.49%)p 1.82( 64.51%) 0.0000 -0.5956 -0.0101 -0.4471 -0.0103 -0.4325 -0.0386 -0.5065 -0.0046 ( 49.63%) 0.7045* C 10 s( 35.99%)p 1.78( 64.01%) -0.0003 -0.5995 -0.0235 0.5398 0.0434 0.4054 0.0120 0.4261 0.0284 7. (1.72721) BD ( 2) C 2 - C 10 ( 52.32%) 0.7233* C 2 s( 0.00%)p 1.00(100.00%) -0.0005 -0.0010 0.0006 0.7909 -0.0283 -0.1130 0.0064 -0.6004 0.0194 ( 47.68%) 0.6905* C 10 s( 2.30%)p42.54( 97.70%) 0.0010 0.1513 -0.0085 0.7800 -0.0429 -0.2190 0.0073 -0.5643 0.0188 8. (1.99006) BD ( 1) C 5 - H 7 ( 61.41%) 0.7836* C 5 s( 30.07%)p 2.33( 69.93%) 0.0000 -0.5483 0.0063 -0.0585 -0.0060 0.8289 0.0034 0.0928 -0.0150 ( 38.59%) 0.6212* H 7 s(100.00%) -1.0000 -0.0001 9. (1.97914) BD ( 1) C 5 - H 16 ( 61.37%) 0.7834* C 5 s( 31.60%)p 2.16( 68.40%) 0.0000 0.5621 -0.0110 0.3079 -0.0059 0.3157 -0.0261 0.6989 0.0156 ( 38.63%) 0.6216* H 16 s(100.00%) 1.0000 0.0010 10. (1.98453) BD ( 1) C 6 - H 8 ( 61.32%) 0.7831* C 6 s( 30.74%)p 2.25( 69.26%) -0.0001 0.5543 -0.0099 0.3487 0.0116 -0.4201 -0.0130 0.6278 -0.0124 ( 38.68%) 0.6219* H 8 s(100.00%) 1.0000 0.0003 11. (1.98603) BD ( 1) C 6 - H 9 ( 61.72%) 0.7856* C 6 s( 31.27%)p 2.20( 68.73%) -0.0001 0.5592 -0.0089 -0.1346 0.0143 -0.4208 -0.0124 -0.7012 0.0005 ( 38.28%) 0.6187* H 9 s(100.00%) 1.0000 0.0004 12. (1.99371) BD ( 1) C 6 - C 11 ( 50.00%) 0.7071* C 6 s( 36.43%)p 1.75( 63.57%) 0.0002 0.6030 0.0246 -0.0029 0.0058 0.7956 0.0520 0.0029 -0.0022 ( 50.00%) 0.7071* C 11 s( 36.43%)p 1.75( 63.57%) 0.0002 0.6031 0.0246 -0.0035 0.0058 -0.7956 -0.0520 0.0017 -0.0023 13. (1.74804) BD ( 2) C 6 - C 11 ( 50.00%) 0.7071* C 6 s( 1.56%)p63.00( 98.44%) -0.0007 -0.1242 0.0145 0.9265 -0.0448 0.0992 -0.0076 -0.3373 0.0188 ( 50.00%) 0.7071* C 11 s( 1.56%)p63.04( 98.44%) -0.0007 -0.1241 0.0145 0.9264 -0.0448 -0.0993 0.0076 -0.3373 0.0187 14. (1.99007) BD ( 1) C 10 - H 12 ( 61.41%) 0.7836* C 10 s( 30.07%)p 2.33( 69.93%) 0.0000 0.5483 -0.0063 0.0586 0.0060 0.8288 0.0034 -0.0935 0.0150 ( 38.59%) 0.6212* H 12 s(100.00%) 1.0000 0.0001 15. (1.97914) BD ( 1) C 10 - H 15 ( 61.37%) 0.7834* C 10 s( 31.61%)p 2.16( 68.39%) 0.0000 0.5621 -0.0110 0.3074 -0.0059 -0.3152 0.0261 0.6994 0.0156 ( 38.63%) 0.6216* H 15 s(100.00%) 1.0000 0.0010 16. (1.98599) BD ( 1) C 11 - H 13 ( 61.73%) 0.7857* C 11 s( 31.28%)p 2.20( 68.72%) -0.0001 0.5592 -0.0089 -0.1342 0.0143 0.4220 0.0124 -0.7005 0.0005 ( 38.27%) 0.6187* H 13 s(100.00%) 1.0000 0.0004 17. (1.98456) BD ( 1) C 11 - H 14 ( 61.32%) 0.7831* C 11 s( 30.73%)p 2.25( 69.27%) -0.0001 0.5543 -0.0099 0.3489 0.0116 0.4189 0.0130 0.6285 -0.0124 ( 38.68%) 0.6220* H 14 s(100.00%) 1.0000 0.0003 18. (1.99852) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0003 0.0000 -0.0001 0.0000 -0.0006 0.0000 19. (1.99852) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0003 0.0000 0.0001 0.0000 -0.0006 0.0000 20. (1.99865) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 -0.0006 0.0001 -0.0004 0.0000 0.0007 0.0000 21. (1.99856) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0006 0.0000 -0.0002 0.0000 -0.0002 0.0000 22. (1.99865) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 -0.0006 0.0001 0.0004 0.0000 0.0007 0.0000 23. (1.99856) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0006 0.0000 0.0002 0.0000 -0.0002 0.0000 24. (0.00519) RY*( 1) C 1 s( 0.41%)p99.99( 99.59%) 0.0000 0.0062 0.0641 0.0044 0.5437 0.0230 0.2467 0.0077 0.7992 25. (0.00321) RY*( 2) C 1 s( 0.29%)p99.99( 99.71%) 0.0000 -0.0022 0.0535 -0.0177 0.4043 0.0421 -0.9116 -0.0248 0.0012 26. (0.00082) RY*( 3) C 1 s( 16.72%)p 4.98( 83.28%) 0.0000 0.0011 0.4089 0.0227 0.6446 -0.0115 0.3088 -0.0237 -0.5662 27. (0.00020) RY*( 4) C 1 s( 82.54%)p 0.21( 17.46%) 0.0000 -0.0034 0.9085 -0.0213 -0.3522 -0.0081 -0.1024 -0.0047 0.1988 28. (0.00519) RY*( 1) C 2 s( 0.42%)p99.99( 99.58%) 0.0000 0.0062 0.0643 0.0044 0.5437 -0.0229 -0.2462 0.0077 0.7994 29. (0.00321) RY*( 2) C 2 s( 0.29%)p99.99( 99.71%) 0.0000 -0.0022 0.0534 -0.0177 0.4048 -0.0421 0.9114 -0.0247 0.0002 30. (0.00082) RY*( 3) C 2 s( 16.69%)p 4.99( 83.31%) 0.0000 0.0010 0.4085 0.0228 0.6445 0.0115 -0.3097 -0.0237 -0.5662 31. (0.00020) RY*( 4) C 2 s( 82.58%)p 0.21( 17.42%) 0.0000 -0.0034 0.9087 -0.0213 -0.3519 0.0081 0.1028 -0.0047 0.1983 32. (0.00078) RY*( 1) H 3 s(100.00%) -0.0006 1.0000 33. (0.00078) RY*( 1) H 4 s(100.00%) -0.0006 1.0000 34. (0.00423) RY*( 1) C 5 s( 2.07%)p47.42( 97.93%) 0.0000 0.0156 0.1429 0.0134 0.2282 0.0130 0.9108 0.0069 0.3119 35. (0.00159) RY*( 2) C 5 s( 0.10%)p99.99( 99.90%) 0.0000 0.0255 0.0188 -0.0053 0.9055 0.0339 -0.3223 -0.0435 0.2686 36. (0.00121) RY*( 3) C 5 s( 31.03%)p 2.22( 68.97%) 0.0000 0.0101 0.5570 0.0461 0.2605 -0.0078 0.1134 0.0077 -0.7789 37. (0.00009) RY*( 4) C 5 s( 66.84%)p 0.50( 33.16%) 38. (0.00347) RY*( 1) C 6 s( 0.19%)p99.99( 99.81%) 0.0000 -0.0018 0.0441 -0.0031 -0.3867 -0.0046 0.0742 -0.0085 -0.9181 39. (0.00164) RY*( 2) C 6 s( 24.32%)p 3.11( 75.68%) 0.0000 0.0031 0.4932 -0.0242 -0.5326 -0.0534 0.6170 0.0113 0.2981 40. (0.00153) RY*( 3) C 6 s( 6.06%)p15.50( 93.94%) 0.0000 0.0285 0.2445 -0.0350 -0.5599 0.0255 -0.7678 0.0133 0.1854 41. (0.00019) RY*( 4) C 6 s( 69.42%)p 0.44( 30.58%) 0.0000 -0.0132 0.8331 0.0115 0.5009 -0.0104 -0.1455 -0.0044 -0.1827 42. (0.00064) RY*( 1) H 7 s(100.00%) -0.0001 1.0000 43. (0.00083) RY*( 1) H 8 s(100.00%) -0.0003 1.0000 44. (0.00080) RY*( 1) H 9 s(100.00%) -0.0004 1.0000 45. (0.00422) RY*( 1) C 10 s( 2.07%)p47.33( 97.93%) 0.0000 0.0156 0.1430 0.0134 0.2279 -0.0130 -0.9107 0.0069 0.3124 46. (0.00159) RY*( 2) C 10 s( 0.10%)p99.99( 99.90%) 0.0000 0.0255 0.0199 -0.0052 0.9059 -0.0339 0.3221 -0.0434 0.2673 47. (0.00121) RY*( 3) C 10 s( 31.05%)p 2.22( 68.95%) 0.0000 0.0100 0.5571 0.0461 0.2589 0.0078 -0.1142 0.0078 -0.7792 48. (0.00009) RY*( 4) C 10 s( 66.82%)p 0.50( 33.18%) 49. (0.00347) RY*( 1) C 11 s( 0.20%)p99.99( 99.80%) 0.0000 -0.0018 0.0441 -0.0031 -0.3870 0.0046 -0.0726 -0.0085 -0.9181 50. (0.00164) RY*( 2) C 11 s( 24.04%)p 3.16( 75.96%) 0.0000 0.0028 0.4903 -0.0238 -0.5270 0.0536 -0.6253 0.0112 0.2954 51. (0.00153) RY*( 3) C 11 s( 6.33%)p14.79( 93.67%) 0.0000 0.0285 0.2500 -0.0353 -0.5648 -0.0249 0.7613 0.0134 0.1897 52. (0.00019) RY*( 4) C 11 s( 69.43%)p 0.44( 30.57%) 0.0000 -0.0132 0.8331 0.0115 0.5011 0.0104 0.1451 -0.0044 -0.1826 53. (0.00064) RY*( 1) H 12 s(100.00%) -0.0001 1.0000 54. (0.00080) RY*( 1) H 13 s(100.00%) -0.0004 1.0000 55. (0.00083) RY*( 1) H 14 s(100.00%) -0.0003 1.0000 56. (0.00092) RY*( 1) H 15 s(100.00%) -0.0010 1.0000 57. (0.00092) RY*( 1) H 16 s(100.00%) -0.0010 1.0000 58. (0.01913) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 34.92%)p 1.86( 65.08%) 0.0000 -0.5909 -0.0081 0.0717 0.0203 -0.8006 -0.0269 -0.0542 0.0229 ( 50.00%) -0.7071* C 2 s( 34.92%)p 1.86( 65.08%) 0.0000 -0.5909 -0.0081 0.0720 0.0202 0.8006 0.0270 -0.0548 0.0228 59. (0.01141) BD*( 1) C 1 - H 3 ( 38.44%) 0.6200* C 1 s( 29.62%)p 2.38( 70.38%) 0.0003 -0.5441 0.0155 0.4104 -0.0027 0.3962 -0.0054 0.6149 -0.0131 ( 61.56%) -0.7846* H 3 s(100.00%) -1.0000 -0.0006 60. (0.01324) BD*( 1) C 1 - C 5 ( 49.63%) 0.7045* C 1 s( 35.49%)p 1.82( 64.51%) 0.0000 0.5956 0.0101 0.4469 0.0103 -0.4323 -0.0387 0.5068 0.0046 ( 50.37%) -0.7097* C 5 s( 36.00%)p 1.78( 64.00%) 0.0003 0.5995 0.0235 -0.5397 -0.0435 0.4052 0.0120 -0.4262 -0.0284 61. (0.27692) BD*( 2) C 1 - C 5 ( 47.67%) 0.6905* C 1 s( 0.00%)p 1.00(100.00%) 0.0005 0.0009 -0.0006 -0.7908 0.0283 -0.1122 0.0063 0.6007 -0.0194 ( 52.33%) -0.7234* C 5 s( 2.29%)p42.66( 97.71%) -0.0010 -0.1511 0.0085 -0.7798 0.0429 -0.2184 0.0073 0.5649 -0.0188 62. (0.01140) BD*( 1) C 2 - H 4 ( 38.44%) 0.6200* C 2 s( 29.62%)p 2.38( 70.38%) 0.0003 -0.5441 0.0155 0.4101 -0.0027 -0.3959 0.0053 0.6153 -0.0131 ( 61.56%) -0.7846* H 4 s(100.00%) -1.0000 -0.0006 63. (0.01322) BD*( 1) C 2 - C 10 ( 49.63%) 0.7045* C 2 s( 35.49%)p 1.82( 64.51%) 0.0000 0.5956 0.0101 0.4471 0.0103 0.4325 0.0386 0.5065 0.0046 ( 50.37%) -0.7097* C 10 s( 35.99%)p 1.78( 64.01%) 0.0003 0.5995 0.0235 -0.5398 -0.0434 -0.4054 -0.0120 -0.4261 -0.0284 64. (0.27706) BD*( 2) C 2 - C 10 ( 47.68%) 0.6905* C 2 s( 0.00%)p 1.00(100.00%) 0.0005 0.0010 -0.0006 -0.7909 0.0283 0.1130 -0.0064 0.6004 -0.0194 ( 52.32%) -0.7233* C 10 s( 2.30%)p42.54( 97.70%) -0.0010 -0.1513 0.0085 -0.7800 0.0429 0.2190 -0.0073 0.5643 -0.0188 65. (0.00528) BD*( 1) C 5 - H 7 ( 38.59%) 0.6212* C 5 s( 30.07%)p 2.33( 69.93%) 0.0000 0.5483 -0.0063 0.0585 0.0060 -0.8289 -0.0034 -0.0928 0.0150 ( 61.41%) -0.7836* H 7 s(100.00%) 1.0000 0.0001 66. (0.01060) BD*( 1) C 5 - H 16 ( 38.63%) 0.6216* C 5 s( 31.60%)p 2.16( 68.40%) 0.0000 -0.5621 0.0110 -0.3079 0.0059 -0.3157 0.0261 -0.6989 -0.0156 ( 61.37%) -0.7834* H 16 s(100.00%) -1.0000 -0.0010 67. (0.00777) BD*( 1) C 6 - H 8 ( 38.68%) 0.6219* C 6 s( 30.74%)p 2.25( 69.26%) 0.0001 -0.5543 0.0099 -0.3487 -0.0116 0.4201 0.0130 -0.6278 0.0124 ( 61.32%) -0.7831* H 8 s(100.00%) -1.0000 -0.0003 68. (0.00785) BD*( 1) C 6 - H 9 ( 38.28%) 0.6187* C 6 s( 31.27%)p 2.20( 68.73%) 0.0001 -0.5592 0.0089 0.1346 -0.0143 0.4208 0.0124 0.7012 -0.0005 ( 61.72%) -0.7856* H 9 s(100.00%) -1.0000 -0.0004 69. (0.00675) BD*( 1) C 6 - C 11 ( 50.00%) 0.7071* C 6 s( 36.43%)p 1.75( 63.57%) 0.0002 0.6030 0.0246 -0.0029 0.0058 0.7956 0.0520 0.0029 -0.0022 ( 50.00%) -0.7071* C 11 s( 36.43%)p 1.75( 63.57%) 0.0002 0.6031 0.0246 -0.0035 0.0058 -0.7956 -0.0520 0.0017 -0.0023 70. (0.27150) BD*( 2) C 6 - C 11 ( 50.00%) 0.7071* C 6 s( 1.56%)p63.00( 98.44%) -0.0007 -0.1242 0.0145 0.9265 -0.0448 0.0992 -0.0076 -0.3373 0.0188 ( 50.00%) -0.7071* C 11 s( 1.56%)p63.04( 98.44%) -0.0007 -0.1241 0.0145 0.9264 -0.0448 -0.0993 0.0076 -0.3373 0.0187 71. (0.00527) BD*( 1) C 10 - H 12 ( 38.59%) 0.6212* C 10 s( 30.07%)p 2.33( 69.93%) 0.0000 -0.5483 0.0063 -0.0586 -0.0060 -0.8288 -0.0034 0.0935 -0.0150 ( 61.41%) -0.7836* H 12 s(100.00%) -1.0000 -0.0001 72. (0.01060) BD*( 1) C 10 - H 15 ( 38.63%) 0.6216* C 10 s( 31.61%)p 2.16( 68.39%) 0.0000 -0.5621 0.0110 -0.3074 0.0059 0.3152 -0.0261 -0.6994 -0.0156 ( 61.37%) -0.7834* H 15 s(100.00%) -1.0000 -0.0010 73. (0.00786) BD*( 1) C 11 - H 13 ( 38.27%) 0.6187* C 11 s( 31.28%)p 2.20( 68.72%) 0.0001 -0.5592 0.0089 0.1342 -0.0143 -0.4220 -0.0124 0.7005 -0.0005 ( 61.73%) -0.7857* H 13 s(100.00%) -1.0000 -0.0004 74. (0.00777) BD*( 1) C 11 - H 14 ( 38.68%) 0.6220* C 11 s( 30.73%)p 2.25( 69.27%) 0.0001 -0.5543 0.0099 -0.3489 -0.0116 -0.4189 -0.0130 -0.6285 0.0124 ( 61.32%) -0.7831* H 14 s(100.00%) -1.0000 -0.0003 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 - C 2 90.0 90.0 87.8 96.3 6.7 87.8 263.6 6.7 3. BD ( 1) C 1 - C 5 55.0 320.4 52.1 314.2 5.8 122.4 144.4 4.2 4. BD ( 2) C 1 - C 5 55.0 320.4 52.9 187.9 95.5 125.5 16.0 92.6 6. BD ( 1) C 2 - C 10 55.0 39.6 52.1 45.9 5.8 122.4 215.6 4.2 7. BD ( 2) C 2 - C 10 55.0 39.6 53.0 172.0 95.5 125.4 344.0 92.6 9. BD ( 1) C 5 - H 16 26.5 50.5 30.4 43.8 5.0 -- -- -- 10. BD ( 1) C 6 - H 8 43.4 313.6 42.5 309.8 2.8 -- -- -- 11. BD ( 1) C 6 - H 9 149.4 258.7 147.3 254.5 3.1 -- -- -- 13. BD ( 2) C 6 - C 11 90.0 90.0 70.2 185.9 95.6 70.2 174.1 95.6 15. BD ( 1) C 10 - H 15 26.5 309.5 30.3 316.2 5.0 -- -- -- 16. BD ( 1) C 11 - H 13 149.3 101.2 147.2 105.4 3.1 -- -- -- 17. BD ( 1) C 11 - H 14 43.3 46.3 42.4 50.1 2.8 -- -- -- 61. BD*( 2) C 1 - C 5 55.0 320.4 52.9 187.9 95.5 125.5 16.0 92.6 64. BD*( 2) C 2 - C 10 55.0 39.6 53.0 172.0 95.5 125.4 344.0 92.6 70. BD*( 2) C 6 - C 11 90.0 90.0 70.2 185.9 95.6 70.2 174.1 95.6 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 - C 2 / 34. RY*( 1) C 5 2.07 2.29 0.062 1. BD ( 1) C 1 - C 2 / 35. RY*( 2) C 5 0.60 1.91 0.030 1. BD ( 1) C 1 - C 2 / 45. RY*( 1) C 10 2.07 2.29 0.062 1. BD ( 1) C 1 - C 2 / 46. RY*( 2) C 10 0.60 1.91 0.030 1. BD ( 1) C 1 - C 2 / 59. BD*( 1) C 1 - H 3 1.68 1.67 0.047 1. BD ( 1) C 1 - C 2 / 60. BD*( 1) C 1 - C 5 4.72 1.77 0.082 1. BD ( 1) C 1 - C 2 / 62. BD*( 1) C 2 - H 4 1.68 1.67 0.047 1. BD ( 1) C 1 - C 2 / 63. BD*( 1) C 2 - C 10 4.71 1.77 0.082 1. BD ( 1) C 1 - C 2 / 65. BD*( 1) C 5 - H 7 2.11 1.65 0.053 1. BD ( 1) C 1 - C 2 / 71. BD*( 1) C 10 - H 12 2.11 1.65 0.053 2. BD ( 1) C 1 - H 3 / 28. RY*( 1) C 2 1.59 2.13 0.052 2. BD ( 1) C 1 - H 3 / 34. RY*( 1) C 5 1.58 2.08 0.051 2. BD ( 1) C 1 - H 3 / 58. BD*( 1) C 1 - C 2 1.86 1.55 0.048 2. BD ( 1) C 1 - H 3 / 60. BD*( 1) C 1 - C 5 2.21 1.56 0.052 2. BD ( 1) C 1 - H 3 / 63. BD*( 1) C 2 - C 10 3.99 1.56 0.070 2. BD ( 1) C 1 - H 3 / 66. BD*( 1) C 5 - H 16 4.16 1.43 0.069 3. BD ( 1) C 1 - C 5 / 28. RY*( 1) C 2 2.86 2.38 0.074 3. BD ( 1) C 1 - C 5 / 29. RY*( 2) C 2 1.11 2.01 0.042 3. BD ( 1) C 1 - C 5 / 58. BD*( 1) C 1 - C 2 5.22 1.80 0.087 3. BD ( 1) C 1 - C 5 / 59. BD*( 1) C 1 - H 3 2.19 1.70 0.055 3. BD ( 1) C 1 - C 5 / 61. BD*( 2) C 1 - C 5 0.67 1.13 0.026 3. BD ( 1) C 1 - C 5 / 62. BD*( 1) C 2 - H 4 2.13 1.70 0.054 3. BD ( 1) C 1 - C 5 / 65. BD*( 1) C 5 - H 7 1.89 1.68 0.050 3. BD ( 1) C 1 - C 5 / 66. BD*( 1) C 5 - H 16 1.53 1.68 0.045 4. BD ( 2) C 1 - C 5 / 30. RY*( 3) C 2 1.50 1.55 0.046 4. BD ( 2) C 1 - C 5 / 64. BD*( 2) C 2 - C 10 38.00 0.50 0.123 5. BD ( 1) C 2 - H 4 / 24. RY*( 1) C 1 1.59 2.13 0.052 5. BD ( 1) C 2 - H 4 / 45. RY*( 1) C 10 1.58 2.08 0.051 5. BD ( 1) C 2 - H 4 / 58. BD*( 1) C 1 - C 2 1.86 1.55 0.048 5. BD ( 1) C 2 - H 4 / 60. BD*( 1) C 1 - C 5 3.99 1.56 0.070 5. BD ( 1) C 2 - H 4 / 63. BD*( 1) C 2 - C 10 2.21 1.56 0.052 5. BD ( 1) C 2 - H 4 / 72. BD*( 1) C 10 - H 15 4.15 1.43 0.069 6. BD ( 1) C 2 - C 10 / 24. RY*( 1) C 1 2.86 2.38 0.074 6. BD ( 1) C 2 - C 10 / 25. RY*( 2) C 1 1.11 2.01 0.042 6. BD ( 1) C 2 - C 10 / 58. BD*( 1) C 1 - C 2 5.22 1.80 0.087 6. BD ( 1) C 2 - C 10 / 59. BD*( 1) C 1 - H 3 2.13 1.70 0.054 6. BD ( 1) C 2 - C 10 / 62. BD*( 1) C 2 - H 4 2.19 1.70 0.055 6. BD ( 1) C 2 - C 10 / 64. BD*( 2) C 2 - C 10 0.67 1.13 0.026 6. BD ( 1) C 2 - C 10 / 71. BD*( 1) C 10 - H 12 1.89 1.68 0.050 6. BD ( 1) C 2 - C 10 / 72. BD*( 1) C 10 - H 15 1.52 1.68 0.045 7. BD ( 2) C 2 - C 10 / 26. RY*( 3) C 1 1.50 1.55 0.046 7. BD ( 2) C 2 - C 10 / 61. BD*( 2) C 1 - C 5 37.99 0.50 0.123 8. BD ( 1) C 5 - H 7 / 24. RY*( 1) C 1 1.64 2.15 0.053 8. BD ( 1) C 5 - H 7 / 58. BD*( 1) C 1 - C 2 4.68 1.56 0.077 8. BD ( 1) C 5 - H 7 / 60. BD*( 1) C 1 - C 5 2.50 1.57 0.056 8. BD ( 1) C 5 - H 7 / 61. BD*( 2) C 1 - C 5 0.51 0.89 0.020 9. BD ( 1) C 5 - H 16 / 25. RY*( 2) C 1 2.58 1.78 0.061 9. BD ( 1) C 5 - H 16 / 59. BD*( 1) C 1 - H 3 4.17 1.47 0.070 9. BD ( 1) C 5 - H 16 / 60. BD*( 1) C 1 - C 5 2.38 1.58 0.055 14. BD ( 1) C 10 - H 12 / 28. RY*( 1) C 2 1.63 2.15 0.053 14. BD ( 1) C 10 - H 12 / 58. BD*( 1) C 1 - C 2 4.68 1.56 0.077 14. BD ( 1) C 10 - H 12 / 63. BD*( 1) C 2 - C 10 2.50 1.57 0.056 14. BD ( 1) C 10 - H 12 / 64. BD*( 2) C 2 - C 10 0.51 0.89 0.021 15. BD ( 1) C 10 - H 15 / 29. RY*( 2) C 2 2.57 1.78 0.061 15. BD ( 1) C 10 - H 15 / 62. BD*( 1) C 2 - H 4 4.17 1.47 0.070 15. BD ( 1) C 10 - H 15 / 63. BD*( 1) C 2 - C 10 2.38 1.58 0.055 18. CR ( 1) C 1 / 29. RY*( 2) C 2 2.56 12.05 0.157 18. CR ( 1) C 1 / 30. RY*( 3) C 2 0.77 12.21 0.087 18. CR ( 1) C 1 / 32. RY*( 1) H 3 1.55 11.87 0.121 18. CR ( 1) C 1 / 35. RY*( 2) C 5 3.34 11.98 0.178 18. CR ( 1) C 1 / 36. RY*( 3) C 5 1.22 12.43 0.110 18. CR ( 1) C 1 / 60. BD*( 1) C 1 - C 5 0.75 11.84 0.085 19. CR ( 1) C 2 / 25. RY*( 2) C 1 2.56 12.05 0.157 19. CR ( 1) C 2 / 26. RY*( 3) C 1 0.77 12.21 0.087 19. CR ( 1) C 2 / 33. RY*( 1) H 4 1.55 11.87 0.121 19. CR ( 1) C 2 / 46. RY*( 2) C 10 3.33 11.98 0.178 19. CR ( 1) C 2 / 47. RY*( 3) C 10 1.23 12.43 0.110 19. CR ( 1) C 2 / 63. BD*( 1) C 2 - C 10 0.75 11.84 0.084 20. CR ( 1) C 5 / 24. RY*( 1) C 1 1.24 12.45 0.111 20. CR ( 1) C 5 / 25. RY*( 2) C 1 2.41 12.08 0.152 20. CR ( 1) C 5 / 27. RY*( 4) C 1 0.55 12.69 0.075 20. CR ( 1) C 5 / 42. RY*( 1) H 7 1.57 11.94 0.122 20. CR ( 1) C 5 / 57. RY*( 1) H 16 1.56 12.03 0.122 20. CR ( 1) C 5 / 58. BD*( 1) C 1 - C 2 0.52 11.87 0.070 20. CR ( 1) C 5 / 60. BD*( 1) C 1 - C 5 1.29 11.88 0.111 20. CR ( 1) C 5 / 61. BD*( 2) C 1 - C 5 0.67 11.20 0.083 22. CR ( 1) C 10 / 28. RY*( 1) C 2 1.24 12.45 0.111 22. CR ( 1) C 10 / 29. RY*( 2) C 2 2.41 12.08 0.152 22. CR ( 1) C 10 / 31. RY*( 4) C 2 0.55 12.69 0.075 22. CR ( 1) C 10 / 53. RY*( 1) H 12 1.57 11.94 0.122 22. CR ( 1) C 10 / 56. RY*( 1) H 15 1.56 12.03 0.122 22. CR ( 1) C 10 / 58. BD*( 1) C 1 - C 2 0.52 11.87 0.070 22. CR ( 1) C 10 / 63. BD*( 1) C 2 - C 10 1.28 11.88 0.111 22. CR ( 1) C 10 / 64. BD*( 2) C 2 - C 10 0.68 11.20 0.084 61. BD*( 2) C 1 - C 5 / 26. RY*( 3) C 1 1.46 1.05 0.094 61. BD*( 2) C 1 - C 5 / 36. RY*( 3) C 5 1.00 1.27 0.085 61. BD*( 2) C 1 - C 5 / 60. BD*( 1) C 1 - C 5 0.55 0.68 0.045 61. BD*( 2) C 1 - C 5 / 66. BD*( 1) C 5 - H 16 1.05 0.55 0.056 64. BD*( 2) C 2 - C 10 / 30. RY*( 3) C 2 1.46 1.05 0.094 64. BD*( 2) C 2 - C 10 / 47. RY*( 3) C 10 1.00 1.27 0.085 64. BD*( 2) C 2 - C 10 / 63. BD*( 1) C 2 - C 10 0.54 0.68 0.045 64. BD*( 2) C 2 - C 10 / 72. BD*( 1) C 10 - H 15 1.05 0.55 0.057 from unit 1 to unit 2 1. BD ( 1) C 1 - C 2 / 38. RY*( 1) C 6 0.08 2.20 0.012 1. BD ( 1) C 1 - C 2 / 49. RY*( 1) C 11 0.08 2.20 0.012 3. BD ( 1) C 1 - C 5 / 38. RY*( 1) C 6 0.34 2.24 0.025 3. BD ( 1) C 1 - C 5 / 39. RY*( 2) C 6 0.53 2.23 0.031 3. BD ( 1) C 1 - C 5 / 40. RY*( 3) C 6 0.16 2.13 0.017 3. BD ( 1) C 1 - C 5 / 44. RY*( 1) H 9 0.07 1.89 0.010 3. BD ( 1) C 1 - C 5 / 49. RY*( 1) C 11 0.05 2.24 0.010 3. BD ( 1) C 1 - C 5 / 70. BD*( 2) C 6 - C 11 1.12 1.12 0.034 4. BD ( 2) C 1 - C 5 / 39. RY*( 2) C 6 0.36 1.60 0.023 4. BD ( 2) C 1 - C 5 / 40. RY*( 3) C 6 0.74 1.51 0.032 4. BD ( 2) C 1 - C 5 / 68. BD*( 1) C 6 - H 9 0.16 1.07 0.013 4. BD ( 2) C 1 - C 5 / 70. BD*( 2) C 6 - C 11 33.79 0.50 0.116 6. BD ( 1) C 2 - C 10 / 38. RY*( 1) C 6 0.05 2.24 0.010 6. BD ( 1) C 2 - C 10 / 49. RY*( 1) C 11 0.34 2.24 0.025 6. BD ( 1) C 2 - C 10 / 50. RY*( 2) C 11 0.53 2.22 0.031 6. BD ( 1) C 2 - C 10 / 51. RY*( 3) C 11 0.17 2.14 0.017 6. BD ( 1) C 2 - C 10 / 54. RY*( 1) H 13 0.07 1.89 0.010 6. BD ( 1) C 2 - C 10 / 70. BD*( 2) C 6 - C 11 1.12 1.12 0.034 7. BD ( 2) C 2 - C 10 / 50. RY*( 2) C 11 0.35 1.59 0.023 7. BD ( 2) C 2 - C 10 / 51. RY*( 3) C 11 0.74 1.51 0.032 7. BD ( 2) C 2 - C 10 / 70. BD*( 2) C 6 - C 11 33.80 0.50 0.116 7. BD ( 2) C 2 - C 10 / 73. BD*( 1) C 11 - H 13 0.17 1.07 0.013 8. BD ( 1) C 5 - H 7 / 40. RY*( 3) C 6 0.45 1.90 0.026 8. BD ( 1) C 5 - H 7 / 69. BD*( 1) C 6 - C 11 0.12 1.55 0.012 8. BD ( 1) C 5 - H 7 / 70. BD*( 2) C 6 - C 11 1.25 0.89 0.032 9. BD ( 1) C 5 - H 16 / 38. RY*( 1) C 6 0.12 2.01 0.014 9. BD ( 1) C 5 - H 16 / 39. RY*( 2) C 6 0.61 1.99 0.031 9. BD ( 1) C 5 - H 16 / 40. RY*( 3) C 6 0.56 1.90 0.029 9. BD ( 1) C 5 - H 16 / 41. RY*( 4) C 6 0.06 2.35 0.011 9. BD ( 1) C 5 - H 16 / 43. RY*( 1) H 8 0.07 1.66 0.010 9. BD ( 1) C 5 - H 16 / 70. BD*( 2) C 6 - C 11 5.13 0.89 0.064 14. BD ( 1) C 10 - H 12 / 51. RY*( 3) C 11 0.45 1.91 0.026 14. BD ( 1) C 10 - H 12 / 69. BD*( 1) C 6 - C 11 0.12 1.55 0.012 14. BD ( 1) C 10 - H 12 / 70. BD*( 2) C 6 - C 11 1.24 0.89 0.032 15. BD ( 1) C 10 - H 15 / 49. RY*( 1) C 11 0.12 2.01 0.014 15. BD ( 1) C 10 - H 15 / 50. RY*( 2) C 11 0.60 1.99 0.031 15. BD ( 1) C 10 - H 15 / 51. RY*( 3) C 11 0.57 1.91 0.030 15. BD ( 1) C 10 - H 15 / 52. RY*( 4) C 11 0.06 2.35 0.011 15. BD ( 1) C 10 - H 15 / 55. RY*( 1) H 14 0.07 1.66 0.010 15. BD ( 1) C 10 - H 15 / 70. BD*( 2) C 6 - C 11 5.14 0.89 0.065 20. CR ( 1) C 5 / 39. RY*( 2) C 6 0.08 12.30 0.028 20. CR ( 1) C 5 / 40. RY*( 3) C 6 0.20 12.20 0.044 20. CR ( 1) C 5 / 70. BD*( 2) C 6 - C 11 0.55 11.19 0.075 22. CR ( 1) C 10 / 50. RY*( 2) C 11 0.08 12.29 0.028 22. CR ( 1) C 10 / 51. RY*( 3) C 11 0.21 12.21 0.045 22. CR ( 1) C 10 / 70. BD*( 2) C 6 - C 11 0.55 11.19 0.075 61. BD*( 2) C 1 - C 5 / 67. BD*( 1) C 6 - H 8 0.27 0.55 0.029 61. BD*( 2) C 1 - C 5 / 68. BD*( 1) C 6 - H 9 0.09 0.57 0.017 64. BD*( 2) C 2 - C 10 / 73. BD*( 1) C 11 - H 13 0.09 0.57 0.017 64. BD*( 2) C 2 - C 10 / 74. BD*( 1) C 11 - H 14 0.27 0.55 0.029 from unit 2 to unit 1 10. BD ( 1) C 6 - H 8 / 26. RY*( 3) C 1 0.16 1.93 0.016 10. BD ( 1) C 6 - H 8 / 34. RY*( 1) C 5 0.15 2.09 0.016 10. BD ( 1) C 6 - H 8 / 35. RY*( 2) C 5 0.51 1.70 0.026 10. BD ( 1) C 6 - H 8 / 36. RY*( 3) C 5 0.35 2.15 0.024 10. BD ( 1) C 6 - H 8 / 37. RY*( 4) C 5 0.06 2.34 0.010 10. BD ( 1) C 6 - H 8 / 57. RY*( 1) H 16 0.09 1.72 0.011 10. BD ( 1) C 6 - H 8 / 60. BD*( 1) C 1 - C 5 0.17 1.57 0.015 10. BD ( 1) C 6 - H 8 / 61. BD*( 2) C 1 - C 5 3.86 0.89 0.056 11. BD ( 1) C 6 - H 9 / 26. RY*( 3) C 1 0.08 1.93 0.011 11. BD ( 1) C 6 - H 9 / 35. RY*( 2) C 5 0.15 1.70 0.014 11. BD ( 1) C 6 - H 9 / 36. RY*( 3) C 5 0.67 2.15 0.034 11. BD ( 1) C 6 - H 9 / 61. BD*( 2) C 1 - C 5 2.73 0.88 0.047 12. BD ( 1) C 6 - C 11 / 26. RY*( 3) C 1 0.07 2.18 0.011 12. BD ( 1) C 6 - C 11 / 30. RY*( 3) C 2 0.07 2.18 0.011 12. BD ( 1) C 6 - C 11 / 34. RY*( 1) C 5 0.29 2.33 0.023 12. BD ( 1) C 6 - C 11 / 45. RY*( 1) C 10 0.29 2.33 0.023 12. BD ( 1) C 6 - C 11 / 61. BD*( 2) C 1 - C 5 0.75 1.13 0.028 12. BD ( 1) C 6 - C 11 / 64. BD*( 2) C 2 - C 10 0.75 1.13 0.028 13. BD ( 2) C 6 - C 11 / 34. RY*( 1) C 5 0.07 1.70 0.010 13. BD ( 2) C 6 - C 11 / 35. RY*( 2) C 5 0.32 1.31 0.020 13. BD ( 2) C 6 - C 11 / 36. RY*( 3) C 5 0.32 1.76 0.023 13. BD ( 2) C 6 - C 11 / 45. RY*( 1) C 10 0.07 1.70 0.010 13. BD ( 2) C 6 - C 11 / 46. RY*( 2) C 10 0.32 1.31 0.020 13. BD ( 2) C 6 - C 11 / 47. RY*( 3) C 10 0.32 1.76 0.023 13. BD ( 2) C 6 - C 11 / 61. BD*( 2) C 1 - C 5 25.65 0.50 0.102 13. BD ( 2) C 6 - C 11 / 64. BD*( 2) C 2 - C 10 25.68 0.50 0.102 13. BD ( 2) C 6 - C 11 / 66. BD*( 1) C 5 - H 16 0.42 1.05 0.020 13. BD ( 2) C 6 - C 11 / 72. BD*( 1) C 10 - H 15 0.42 1.05 0.020 16. BD ( 1) C 11 - H 13 / 30. RY*( 3) C 2 0.08 1.93 0.011 16. BD ( 1) C 11 - H 13 / 46. RY*( 2) C 10 0.15 1.70 0.014 16. BD ( 1) C 11 - H 13 / 47. RY*( 3) C 10 0.67 2.15 0.034 16. BD ( 1) C 11 - H 13 / 64. BD*( 2) C 2 - C 10 2.75 0.88 0.047 17. BD ( 1) C 11 - H 14 / 30. RY*( 3) C 2 0.16 1.93 0.016 17. BD ( 1) C 11 - H 14 / 45. RY*( 1) C 10 0.15 2.09 0.016 17. BD ( 1) C 11 - H 14 / 46. RY*( 2) C 10 0.51 1.70 0.026 17. BD ( 1) C 11 - H 14 / 47. RY*( 3) C 10 0.34 2.15 0.024 17. BD ( 1) C 11 - H 14 / 48. RY*( 4) C 10 0.06 2.34 0.010 17. BD ( 1) C 11 - H 14 / 56. RY*( 1) H 15 0.09 1.72 0.011 17. BD ( 1) C 11 - H 14 / 63. BD*( 1) C 2 - C 10 0.17 1.57 0.015 17. BD ( 1) C 11 - H 14 / 64. BD*( 2) C 2 - C 10 3.85 0.89 0.056 21. CR ( 1) C 6 / 34. RY*( 1) C 5 0.06 12.39 0.025 21. CR ( 1) C 6 / 35. RY*( 2) C 5 0.05 12.00 0.022 21. CR ( 1) C 6 / 36. RY*( 3) C 5 0.14 12.45 0.038 21. CR ( 1) C 6 / 61. BD*( 2) C 1 - C 5 0.53 11.19 0.074 23. CR ( 1) C 11 / 45. RY*( 1) C 10 0.06 12.39 0.025 23. CR ( 1) C 11 / 46. RY*( 2) C 10 0.05 12.00 0.022 23. CR ( 1) C 11 / 47. RY*( 3) C 10 0.14 12.45 0.038 23. CR ( 1) C 11 / 64. BD*( 2) C 2 - C 10 0.53 11.19 0.074 70. BD*( 2) C 6 - C 11 / 66. BD*( 1) C 5 - H 16 0.13 0.55 0.021 70. BD*( 2) C 6 - C 11 / 72. BD*( 1) C 10 - H 15 0.13 0.55 0.021 within unit 2 10. BD ( 1) C 6 - H 8 / 49. RY*( 1) C 11 2.16 2.00 0.059 10. BD ( 1) C 6 - H 8 / 69. BD*( 1) C 6 - C 11 1.90 1.54 0.048 10. BD ( 1) C 6 - H 8 / 70. BD*( 2) C 6 - C 11 0.60 0.88 0.022 10. BD ( 1) C 6 - H 8 / 73. BD*( 1) C 11 - H 13 3.79 1.45 0.066 11. BD ( 1) C 6 - H 9 / 49. RY*( 1) C 11 1.76 2.00 0.053 11. BD ( 1) C 6 - H 9 / 69. BD*( 1) C 6 - C 11 2.12 1.54 0.051 11. BD ( 1) C 6 - H 9 / 74. BD*( 1) C 11 - H 14 3.85 1.44 0.067 12. BD ( 1) C 6 - C 11 / 67. BD*( 1) C 6 - H 8 1.62 1.68 0.047 12. BD ( 1) C 6 - C 11 / 68. BD*( 1) C 6 - H 9 1.71 1.70 0.048 12. BD ( 1) C 6 - C 11 / 73. BD*( 1) C 11 - H 13 1.71 1.70 0.048 12. BD ( 1) C 6 - C 11 / 74. BD*( 1) C 11 - H 14 1.62 1.68 0.047 16. BD ( 1) C 11 - H 13 / 38. RY*( 1) C 6 1.76 2.00 0.053 16. BD ( 1) C 11 - H 13 / 67. BD*( 1) C 6 - H 8 3.85 1.44 0.066 16. BD ( 1) C 11 - H 13 / 69. BD*( 1) C 6 - C 11 2.12 1.54 0.051 17. BD ( 1) C 11 - H 14 / 38. RY*( 1) C 6 2.16 2.00 0.059 17. BD ( 1) C 11 - H 14 / 68. BD*( 1) C 6 - H 9 3.79 1.45 0.066 17. BD ( 1) C 11 - H 14 / 69. BD*( 1) C 6 - C 11 1.90 1.54 0.048 17. BD ( 1) C 11 - H 14 / 70. BD*( 2) C 6 - C 11 0.60 0.88 0.022 21. CR ( 1) C 6 / 43. RY*( 1) H 8 1.55 11.96 0.121 21. CR ( 1) C 6 / 44. RY*( 1) H 9 1.61 11.95 0.124 21. CR ( 1) C 6 / 50. RY*( 2) C 11 2.95 12.28 0.170 21. CR ( 1) C 6 / 51. RY*( 3) C 11 1.71 12.20 0.129 21. CR ( 1) C 6 / 69. BD*( 1) C 6 - C 11 1.15 11.85 0.104 21. CR ( 1) C 6 / 70. BD*( 2) C 6 - C 11 1.19 11.18 0.111 23. CR ( 1) C 11 / 39. RY*( 2) C 6 2.90 12.29 0.169 23. CR ( 1) C 11 / 40. RY*( 3) C 6 1.76 12.20 0.131 23. CR ( 1) C 11 / 54. RY*( 1) H 13 1.61 11.95 0.124 23. CR ( 1) C 11 / 55. RY*( 1) H 14 1.55 11.96 0.121 23. CR ( 1) C 11 / 69. BD*( 1) C 6 - C 11 1.15 11.85 0.104 23. CR ( 1) C 11 / 70. BD*( 2) C 6 - C 11 1.19 11.18 0.111 70. BD*( 2) C 6 - C 11 / 40. RY*( 3) C 6 0.72 1.01 0.065 70. BD*( 2) C 6 - C 11 / 51. RY*( 3) C 11 0.73 1.02 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H6) 1. BD ( 1) C 1 - C 2 1.98037 -0.90395 60(g),63(g),65(v),71(v) 34(v),45(v),59(g),62(g) 35(v),46(v),38(r),49(r) 2. BD ( 1) C 1 - H 3 1.98161 -0.68848 66(v),63(v),60(g),58(g) 28(v),34(v),64(v) 3. BD ( 1) C 1 - C 5 1.98548 -0.93830 58(g),28(v),59(g),62(v) 65(g),66(g),70(r),29(v) 61(g),39(r),38(r),40(r) 44(r),49(r) 4. BD ( 2) C 1 - C 5 1.72719 -0.31326 64(v),70(r),30(v),40(r) 39(r),68(r) 5. BD ( 1) C 2 - H 4 1.98162 -0.68847 72(v),60(v),63(g),58(g) 24(v),45(v),61(v) 6. BD ( 1) C 2 - C 10 1.98549 -0.93807 58(g),24(v),62(g),59(v) 71(g),72(g),70(r),25(v) 64(g),50(r),49(r),51(r) 54(r),38(r) 7. BD ( 2) C 2 - C 10 1.72721 -0.31320 61(v),70(r),26(v),51(r) 50(r),73(r) 8. BD ( 1) C 5 - H 7 1.99006 -0.70478 58(v),60(g),24(v),70(r) 61(g),40(r),69(r) 9. BD ( 1) C 5 - H 16 1.97914 -0.70697 70(r),59(v),25(v),60(g) 39(r),40(r),38(r),43(r) 41(r) 14. BD ( 1) C 10 - H 12 1.99007 -0.70475 58(v),63(g),28(v),70(r) 64(g),51(r),69(r) 15. BD ( 1) C 10 - H 15 1.97914 -0.70697 70(r),62(v),29(v),63(g) 50(r),51(r),49(r),55(r) 52(r) 18. CR ( 1) C 1 1.99852 -10.97446 35(v),29(v),32(v),36(v) 30(v),60(g) 19. CR ( 1) C 2 1.99852 -10.97452 46(v),25(v),33(v),47(v) 26(v),63(g) 20. CR ( 1) C 5 1.99865 -11.00917 25(v),42(v),57(v),60(g) 24(v),61(g),70(r),27(v) 58(v),40(r),39(r) 22. CR ( 1) C 10 1.99865 -11.00925 29(v),53(v),56(v),63(g) 28(v),64(g),70(r),31(v) 58(v),51(r),50(r) 24. RY*( 1) C 1 0.00519 1.44255 25. RY*( 2) C 1 0.00321 1.07270 26. RY*( 3) C 1 0.00082 1.23415 27. RY*( 4) C 1 0.00020 1.68511 28. RY*( 1) C 2 0.00519 1.44251 29. RY*( 2) C 2 0.00321 1.07270 30. RY*( 3) C 2 0.00082 1.23379 31. RY*( 4) C 2 0.00020 1.68538 32. RY*( 1) H 3 0.00078 0.89974 33. RY*( 1) H 4 0.00078 0.89979 34. RY*( 1) C 5 0.00423 1.38793 35. RY*( 2) C 5 0.00159 1.00200 36. RY*( 3) C 5 0.00121 1.45348 37. RY*( 4) C 5 0.00009 1.64121 42. RY*( 1) H 7 0.00064 0.92632 45. RY*( 1) C 10 0.00422 1.38791 46. RY*( 2) C 10 0.00159 1.00265 47. RY*( 3) C 10 0.00121 1.45312 48. RY*( 4) C 10 0.00009 1.64112 53. RY*( 1) H 12 0.00064 0.92638 56. RY*( 1) H 15 0.00092 1.01958 57. RY*( 1) H 16 0.00092 1.01965 58. BD*( 1) C 1 - C 2 0.01913 0.85918 59. BD*( 1) C 1 - H 3 0.01141 0.76323 60. BD*( 1) C 1 - C 5 0.01324 0.87011 61. BD*( 2) C 1 - C 5 0.27692 0.18723 64(v),70(r),26(g),66(g) 36(g),60(g),67(r),68(r) 62. BD*( 1) C 2 - H 4 0.01140 0.76324 63. BD*( 1) C 2 - C 10 0.01322 0.86964 64. BD*( 2) C 2 - C 10 0.27706 0.18710 61(v),70(r),30(g),72(g) 47(g),63(g),74(r),73(r) 65. BD*( 1) C 5 - H 7 0.00528 0.74403 66. BD*( 1) C 5 - H 16 0.01060 0.73735 71. BD*( 1) C 10 - H 12 0.00527 0.74391 72. BD*( 1) C 10 - H 15 0.01060 0.73736 ------------------------------- Total Lewis 29.30170 ( 97.6932%) Valence non-Lewis 0.65413 ( 2.1809%) Rydberg non-Lewis 0.03776 ( 0.1259%) ------------------------------- Total unit 1 29.99359 (100.0000%) Charge unit 1 0.00641 Molecular unit 2 (C2H4) 10. BD ( 1) C 6 - H 8 1.98453 -0.69889 61(r),73(v),49(v),69(g) 70(g),35(r),36(r),60(r) 26(r),34(r),57(r),37(r) 11. BD ( 1) C 6 - H 9 1.98603 -0.69700 74(v),61(r),69(g),49(v) 36(r),35(r),26(r),64(r) 12. BD ( 1) C 6 - C 11 1.99371 -0.94521 73(g),68(g),74(g),67(g) 61(r),64(r),34(r),45(r) 30(r),26(r) 13. BD ( 2) C 6 - C 11 1.74804 -0.31094 64(r),61(r),72(r),66(r) 36(r),47(r),46(r),35(r) 45(r),34(r) 16. BD ( 1) C 11 - H 13 1.98599 -0.69701 67(v),64(r),69(g),38(v) 47(r),46(r),30(r),61(r) 17. BD ( 1) C 11 - H 14 1.98456 -0.69887 64(r),68(v),38(v),69(g) 70(g),46(r),47(r),63(r) 30(r),45(r),56(r),48(r) 21. CR ( 1) C 6 1.99856 -11.00149 50(v),51(v),44(v),43(v) 70(g),69(g),61(r),36(r) 34(r),35(r) 23. CR ( 1) C 11 1.99856 -11.00149 39(v),40(v),54(v),55(v) 70(g),69(g),64(r),47(r) 45(r),46(r) 38. RY*( 1) C 6 0.00347 1.29875 39. RY*( 2) C 6 0.00164 1.28728 40. RY*( 3) C 6 0.00153 1.19519 41. RY*( 4) C 6 0.00019 1.64569 43. RY*( 1) H 8 0.00083 0.95645 44. RY*( 1) H 9 0.00080 0.95024 49. RY*( 1) C 11 0.00347 1.29866 50. RY*( 2) C 11 0.00164 1.28124 51. RY*( 3) C 11 0.00153 1.20129 52. RY*( 4) C 11 0.00019 1.64571 54. RY*( 1) H 13 0.00080 0.95031 55. RY*( 1) H 14 0.00083 0.95641 67. BD*( 1) C 6 - H 8 0.00777 0.73927 68. BD*( 1) C 6 - H 9 0.00785 0.75341 69. BD*( 1) C 6 - C 11 0.00675 0.84525 70. BD*( 2) C 6 - C 11 0.27150 0.18248 64(r),61(r),51(g),40(g) 66(r),72(r) 73. BD*( 1) C 11 - H 13 0.00786 0.75346 74. BD*( 1) C 11 - H 14 0.00777 0.73923 ------------------------------- Total Lewis 15.68000 ( 97.9608%) Valence non-Lewis 0.30949 ( 1.9335%) Rydberg non-Lewis 0.01692 ( 0.1057%) ------------------------------- Total unit 2 16.00641 (100.0000%) Charge unit 2 -0.00641 1|1|UNPC-UNK|SP|RHF|3-21G|C6H10|PCUSER|25-Mar-2011|0||# hf/3-21g geom= connectivity pop=(nbo,full) gfprint||Title Card Required||0,1|C,0,2.32 786885,0.31147541,0.|C,0,2.32809785,1.70585941,-0.00039|H,0,1.79276085 ,-0.19773359,-0.7803|H,0,1.79333885,2.21455441,-0.781262|C,0,3.1931658 5,-0.40361559,0.785262|C,0,5.15068685,0.32029441,0.05978|H,0,3.2639358 5,-1.46959859,0.67247|H,0,5.65931785,-0.21321659,0.840555|H,0,5.044172 85,-0.21389959,-0.86214|C,0,3.19370185,2.42139141,0.784598|C,0,5.15122 285,1.69620241,0.060801|H,0,3.26461085,3.48734241,0.671103|H,0,5.04531 285,2.23197041,-0.860238|H,0,5.66006285,2.22818941,0.842509|H,0,3.4972 4085,2.05313741,1.743153|H,0,3.49765585,-0.03449559,1.743197||Version= IA32W-G03RevE.01|State=1-A|HF=-231.603197|RMSD=4.480e-005|Thermal=0.|D ipole=0.2267395,-0.0002988,0.0249406|PG=C01 [X(C6H10)]||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 25 13:48:28 2011.