Entering Link 1 = C:\G03W\l1.exe PID= 4024. 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 23-Mar-2011 ****************************************** %chk=APP1.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------- # 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 C 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 2 B4 1 A3 4 D2 0 H 2 B5 1 A4 4 D3 0 C 1 B6 2 A5 6 D4 0 C 7 B7 1 A6 2 D5 0 H 7 B8 1 A7 2 D6 0 H 8 B9 7 A8 1 D7 0 H 8 B10 7 A9 1 D8 0 C 2 B11 1 A10 7 D9 0 C 12 B12 2 A11 1 D10 0 H 12 B13 2 A12 1 D11 0 H 13 B14 12 A13 2 D12 0 H 13 B15 12 A14 2 D13 0 Variables: B1 1.5527 B2 1.08682 B3 1.08361 B4 1.08682 B5 1.08361 B6 1.50876 B7 1.31613 B8 1.07704 B9 1.07337 B10 1.0746 B11 1.50876 B12 1.31613 B13 1.07704 B14 1.07337 B15 1.0746 A1 108.76303 A2 109.00001 A3 108.76303 A4 109.00001 A5 111.36835 A6 124.74835 A7 115.54346 A8 121.85441 A9 121.80849 A10 111.36835 A11 124.74835 A12 115.54346 A13 121.85441 A14 121.80849 D1 117.16764 D2 -177.91891 D3 -60.75127 D4 61.19283 D5 -115.11871 D6 63.80363 D7 179.12779 D8 -1.1102 D9 -176.86307 D10 -115.11871 D11 63.80363 D12 179.12779 D13 -1.1102 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.552701 3 1 0 1.029063 0.000000 -0.349581 4 1 0 -0.467814 -0.911534 -0.352788 5 1 0 0.436309 0.931990 1.902282 6 1 0 -1.023894 -0.037206 1.905489 7 6 0 -0.721299 1.205763 -0.549734 8 6 0 -1.834342 1.159073 -1.250564 9 1 0 -0.275281 2.158683 -0.319452 10 1 0 -2.316440 2.048972 -1.608028 11 1 0 -2.308283 0.227309 -1.499463 12 6 0 0.786200 -1.164485 2.102435 13 6 0 0.271999 -2.152737 2.803266 14 1 0 1.838335 -1.164566 1.872154 15 1 0 0.873549 -2.966663 3.160730 16 1 0 -0.772815 -2.186915 3.052164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552701 0.000000 3 H 1.086820 2.162787 0.000000 4 H 1.083606 2.163477 1.752582 0.000000 5 H 2.162787 1.086820 2.508156 3.049813 0.000000 6 H 2.163477 1.083606 3.049813 2.484651 1.752582 7 C 1.508756 2.528709 2.134875 2.141492 2.725324 8 C 2.504430 3.544934 3.217811 2.638335 3.892025 9 H 2.199487 2.870654 2.522327 3.076428 2.635762 10 H 3.485675 4.422035 4.119995 3.709129 4.598647 11 H 2.761925 3.833477 3.537199 2.449317 4.427327 12 C 2.528709 1.508756 2.725324 2.768512 2.134875 13 C 3.544934 2.504430 3.892025 3.471107 3.217811 14 H 2.870654 2.199487 2.635762 3.214454 2.522327 15 H 4.422035 3.485675 4.598647 4.285746 4.119995 16 H 3.833477 2.761925 4.427327 3.648743 3.537199 6 7 8 9 10 6 H 0.000000 7 C 2.768512 0.000000 8 C 3.471107 1.316133 0.000000 9 H 3.214454 1.077041 2.072887 0.000000 10 H 4.285746 2.091760 1.073368 2.416360 0.000000 11 H 3.648743 2.092337 1.074595 3.042323 1.824913 12 C 2.141492 3.863241 4.848584 4.246849 5.806912 13 C 2.638335 4.848584 5.642543 5.351563 6.619206 14 H 3.076428 4.246849 5.351563 4.507161 6.300845 15 H 3.709129 5.806912 6.619206 6.300845 7.620608 16 H 2.449317 4.948393 5.553013 5.522641 6.484050 11 12 13 14 15 11 H 0.000000 12 C 4.948393 0.000000 13 C 5.553013 1.316133 0.000000 14 H 5.522641 1.077041 2.072887 0.000000 15 H 6.484050 2.091760 1.073368 2.416360 0.000000 16 H 5.376193 2.092337 1.074595 3.042323 1.824913 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431256 0.645553 -0.308438 2 6 0 0.431256 -0.645553 -0.308438 3 1 0 -1.084661 0.629462 -1.176758 4 1 0 -1.058031 0.651109 0.575488 5 1 0 1.084661 -0.629462 -1.176758 6 1 0 1.058031 -0.651109 0.575488 7 6 0 0.431256 1.882864 -0.346896 8 6 0 0.505883 2.775546 0.617343 9 1 0 1.028744 2.005071 -1.234641 10 1 0 1.146835 3.633619 0.546561 11 1 0 -0.074642 2.687060 1.517296 12 6 0 -0.431256 -1.882864 -0.346896 13 6 0 -0.505883 -2.775546 0.617343 14 1 0 -1.028744 -2.005071 -1.234641 15 1 0 -1.146835 -3.633619 0.546561 16 1 0 0.074642 -2.687060 1.517296 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4158450 1.4220431 1.3775663 Standard basis: 3-21G (6D, 7F) AO basis set: Atom C1 Shell 1 S 3 bf 1 - 1 -0.814955735571 1.219918379196 -0.582863347066 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 -0.814955735571 1.219918379196 -0.582863347066 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 -0.814955735571 1.219918379196 -0.582863347066 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 4 S 3 bf 10 - 10 0.814955735571 -1.219918379196 -0.582863347066 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 0.814955735571 -1.219918379196 -0.582863347066 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 0.814955735571 -1.219918379196 -0.582863347066 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H3 Shell 7 S 2 bf 19 - 19 -2.049712245659 1.189510796639 -2.223750351052 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H3 Shell 8 S 1 bf 20 - 20 -2.049712245659 1.189510796639 -2.223750351052 0.1831915800D+00 0.1000000000D+01 Atom H4 Shell 9 S 2 bf 21 - 21 -1.999388830885 1.230417698151 1.087514712113 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H4 Shell 10 S 1 bf 22 - 22 -1.999388830885 1.230417698151 1.087514712113 0.1831915800D+00 0.1000000000D+01 Atom H5 Shell 11 S 2 bf 23 - 23 2.049712245659 -1.189510796639 -2.223750351053 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 12 S 1 bf 24 - 24 2.049712245659 -1.189510796639 -2.223750351053 0.1831915800D+00 0.1000000000D+01 Atom H6 Shell 13 S 2 bf 25 - 25 1.999388830885 -1.230417698151 1.087514712113 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H6 Shell 14 S 1 bf 26 - 26 1.999388830885 -1.230417698151 1.087514712113 0.1831915800D+00 0.1000000000D+01 Atom C7 Shell 15 S 3 bf 27 - 27 0.814955735575 3.558097314945 -0.655538434776 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C7 Shell 16 SP 2 bf 28 - 31 0.814955735575 3.558097314945 -0.655538434776 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C7 Shell 17 SP 1 bf 32 - 35 0.814955735575 3.558097314945 -0.655538434776 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 18 S 3 bf 36 - 36 0.955980327853 5.245021813618 1.166609196537 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C8 Shell 19 SP 2 bf 37 - 40 0.955980327853 5.245021813618 1.166609196537 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C8 Shell 20 SP 1 bf 41 - 44 0.955980327853 5.245021813618 1.166609196537 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H9 Shell 21 S 2 bf 45 - 45 1.944044420390 3.789035075259 -2.333133356376 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H9 Shell 22 S 1 bf 46 - 46 1.944044420390 3.789035075259 -2.333133356376 0.1831915800D+00 0.1000000000D+01 Atom H10 Shell 23 S 2 bf 47 - 47 2.167204067949 6.866544778502 1.032850602089 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H10 Shell 24 S 1 bf 48 - 48 2.167204067949 6.866544778502 1.032850602089 0.1831915800D+00 0.1000000000D+01 Atom H11 Shell 25 S 2 bf 49 - 49 -0.141052939576 5.077807506776 2.867273904969 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H11 Shell 26 S 1 bf 50 - 50 -0.141052939576 5.077807506776 2.867273904969 0.1831915800D+00 0.1000000000D+01 Atom C12 Shell 27 S 3 bf 51 - 51 -0.814955735575 -3.558097314945 -0.655538434776 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C12 Shell 28 SP 2 bf 52 - 55 -0.814955735575 -3.558097314945 -0.655538434776 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C12 Shell 29 SP 1 bf 56 - 59 -0.814955735575 -3.558097314945 -0.655538434776 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 30 S 3 bf 60 - 60 -0.955980327853 -5.245021813618 1.166609196537 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C13 Shell 31 SP 2 bf 61 - 64 -0.955980327853 -5.245021813618 1.166609196537 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C13 Shell 32 SP 1 bf 65 - 68 -0.955980327853 -5.245021813618 1.166609196537 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H14 Shell 33 S 2 bf 69 - 69 -1.944044420390 -3.789035075259 -2.333133356376 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H14 Shell 34 S 1 bf 70 - 70 -1.944044420390 -3.789035075259 -2.333133356376 0.1831915800D+00 0.1000000000D+01 Atom H15 Shell 35 S 2 bf 71 - 71 -2.167204067949 -6.866544778502 1.032850602089 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H15 Shell 36 S 1 bf 72 - 72 -2.167204067949 -6.866544778502 1.032850602089 0.1831915800D+00 0.1000000000D+01 Atom H16 Shell 37 S 2 bf 73 - 73 0.141052939576 -5.077807506776 2.867273904969 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H16 Shell 38 S 1 bf 74 - 74 0.141052939576 -5.077807506776 2.867273904969 0.1831915800D+00 0.1000000000D+01 There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.2969958172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.692597713 A.U. after 5 cycles Convg = 0.4953D-04 -V/T = 2.0018 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17239 -11.17216 -11.16844 -11.16823 -11.15754 Alpha occ. eigenvalues -- -11.15753 -1.09903 -1.05381 -0.97647 -0.86595 Alpha occ. eigenvalues -- -0.75995 -0.75531 -0.66086 -0.63383 -0.60294 Alpha occ. eigenvalues -- -0.59560 -0.54871 -0.51608 -0.50739 -0.48295 Alpha occ. eigenvalues -- -0.46336 -0.37319 -0.35173 Alpha virt. eigenvalues -- 0.18367 0.19677 0.27885 0.29805 0.30484 Alpha virt. eigenvalues -- 0.30699 0.33667 0.35883 0.36287 0.36854 Alpha virt. eigenvalues -- 0.38327 0.39352 0.43963 0.51372 0.52703 Alpha virt. eigenvalues -- 0.60493 0.60507 0.86232 0.89316 0.93988 Alpha virt. eigenvalues -- 0.94994 0.97512 0.99923 1.01454 1.01996 Alpha virt. eigenvalues -- 1.08624 1.10565 1.12088 1.12156 1.12689 Alpha virt. eigenvalues -- 1.16559 1.19382 1.28790 1.31670 1.34273 Alpha virt. eigenvalues -- 1.36628 1.38627 1.39106 1.41126 1.41350 Alpha virt. eigenvalues -- 1.45476 1.47155 1.62030 1.64212 1.73403 Alpha virt. eigenvalues -- 1.73436 1.79845 1.99838 2.14852 2.23376 Alpha virt. eigenvalues -- 2.53126 Molecular Orbital Coefficients 1 2 3 4 5 (B)--O (A)--O (B)--O (A)--O (A)--O EIGENVALUES -- -11.17239 -11.17216 -11.16844 -11.16823 -11.15754 1 1 C 1S 0.01820 -0.04236 0.69864 0.69699 0.00776 2 2S 0.00195 -0.00612 0.07591 0.07223 0.00037 3 2PX -0.00022 0.00031 0.00026 0.00028 -0.00031 4 2PY -0.00106 0.00077 0.00053 -0.00048 -0.00046 5 2PZ -0.00023 -0.00023 -0.00023 -0.00010 -0.00011 6 3S 0.00859 0.01438 -0.08366 -0.05202 -0.00033 7 3PX 0.00361 0.00054 -0.01096 -0.00069 0.00126 8 3PY 0.01384 0.00376 0.00664 -0.00863 0.00043 9 3PZ 0.00393 0.00209 0.00149 0.00032 -0.00094 10 2 C 1S -0.01820 -0.04236 -0.69864 0.69699 0.00776 11 2S -0.00195 -0.00612 -0.07591 0.07223 0.00037 12 2PX -0.00022 -0.00031 0.00026 -0.00028 0.00031 13 2PY -0.00106 -0.00077 0.00053 0.00048 0.00046 14 2PZ 0.00023 -0.00023 0.00023 -0.00010 -0.00011 15 3S -0.00859 0.01438 0.08366 -0.05202 -0.00033 16 3PX 0.00361 -0.00054 -0.01096 0.00069 -0.00126 17 3PY 0.01384 -0.00376 0.00664 0.00863 -0.00043 18 3PZ -0.00393 0.00209 -0.00149 0.00032 -0.00094 19 3 H 1S -0.00023 -0.00092 0.00173 -0.00025 -0.00012 20 2S 0.00312 -0.00010 0.01045 0.01085 0.00069 21 4 H 1S -0.00029 -0.00142 0.00151 -0.00041 -0.00002 22 2S -0.00175 -0.00147 0.00932 0.01103 0.00084 23 5 H 1S 0.00023 -0.00092 -0.00173 -0.00025 -0.00012 24 2S -0.00312 -0.00010 -0.01045 0.01085 0.00069 25 6 H 1S 0.00029 -0.00142 -0.00151 -0.00041 -0.00002 26 2S 0.00175 -0.00147 -0.00932 0.01103 0.00084 27 7 C 1S 0.69789 0.69662 -0.01828 0.04193 -0.00342 28 2S 0.07089 0.06909 -0.00217 0.00216 -0.00333 29 2PX -0.00030 -0.00016 0.00016 0.00028 -0.00003 30 2PY -0.00057 -0.00012 -0.00043 0.00049 -0.00126 31 2PZ 0.00061 0.00053 -0.00011 -0.00008 -0.00158 32 3S -0.06053 -0.05305 0.01310 0.01181 0.01929 33 3PX 0.00584 0.00244 -0.00698 -0.00723 0.00048 34 3PY 0.00294 -0.00227 -0.01202 -0.01045 0.00790 35 3PZ -0.00904 -0.00781 -0.00045 0.00006 0.00905 36 8 C 1S 0.00405 0.00350 -0.01041 -0.00761 0.69771 37 2S -0.00264 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0.00036 69 14 H 1S -0.00126 0.01175 0.01887 0.00070 0.04273 70 2S 0.00028 0.00635 0.01204 0.00048 0.02709 71 15 H 1S 0.00000 -0.00003 -0.00002 -0.00012 -0.00004 72 2S 0.00028 -0.00177 -0.00035 -0.00332 -0.00134 73 16 H 1S 0.00000 -0.00003 -0.00001 -0.00003 -0.00014 74 2S 0.00015 -0.00147 -0.00026 -0.00093 -0.00417 56 57 58 59 60 56 3S 0.67784 57 3PX 0.00000 0.24796 58 3PY 0.00000 0.00000 0.17932 59 3PZ 0.00000 0.00000 0.00000 0.21149 60 13 C 1S 0.00158 0.00004 0.00066 -0.00014 2.03588 61 2S 0.01194 -0.00017 0.00664 0.01296 0.01841 62 2PX 0.00015 0.02337 0.00165 -0.00130 0.00000 63 2PY 0.02207 0.00144 -0.00008 0.02594 0.00000 64 2PZ 0.02408 -0.00150 0.02222 0.00058 0.00000 65 3S -0.04061 -0.00008 0.00937 0.01518 -0.06635 66 3PX -0.00029 0.06427 0.00355 -0.00324 0.00000 67 3PY 0.01379 0.00350 0.00418 0.02760 0.00000 68 3PZ 0.02153 -0.00309 0.02884 -0.00446 0.00000 69 14 H 1S 0.06045 0.02864 0.00125 0.06177 0.00000 70 2S 0.03750 0.02835 0.00150 0.05941 0.00022 71 15 H 1S -0.00332 -0.00139 -0.00537 -0.00039 -0.00129 72 2S -0.01460 -0.00297 -0.01400 -0.00261 0.00069 73 16 H 1S -0.00295 -0.00098 -0.00027 -0.00713 -0.00128 74 2S -0.01110 -0.00305 -0.00093 -0.02146 0.00056 61 62 63 64 65 61 2S 0.12031 62 2PX 0.00000 0.24873 63 2PY 0.00000 0.00000 0.28726 64 2PZ 0.00000 0.00000 0.00000 0.29449 65 3S 0.17048 0.00000 0.00000 0.00000 0.62708 66 3PX 0.00000 0.13317 0.00000 0.00000 0.00000 67 3PY 0.00000 0.00000 0.11203 0.00000 0.00000 68 3PZ 0.00000 0.00000 0.00000 0.11095 0.00000 69 14 H 1S -0.00004 -0.00001 -0.00004 -0.00015 -0.00247 70 2S -0.00164 -0.00023 -0.00080 -0.00376 -0.00818 71 15 H 1S 0.01207 0.02238 0.04020 0.00026 0.06302 72 2S 0.00668 0.01407 0.02694 0.00001 0.04612 73 16 H 1S 0.01191 0.01818 0.00042 0.04377 0.06362 74 2S 0.00692 0.01136 0.00015 0.02921 0.04816 66 67 68 69 70 66 3PX 0.26758 67 3PY 0.00000 0.18686 68 3PZ 0.00000 0.00000 0.16882 69 14 H 1S -0.00111 0.00032 -0.00559 0.18570 70 2S -0.00302 0.00100 -0.01524 0.08493 0.10443 71 15 H 1S 0.03245 0.05096 0.00113 0.00000 -0.00049 72 2S 0.03042 0.04903 0.00098 -0.00036 -0.00128 73 16 H 1S 0.02781 0.00162 0.05494 0.00000 0.00014 74 2S 0.02702 0.00163 0.05381 0.00016 0.00202 71 72 73 74 71 15 H 1S 0.18606 72 2S 0.08654 0.10738 73 16 H 1S -0.00017 -0.00433 0.18537 74 2S -0.00455 -0.01254 0.08701 0.10881 Gross orbital populations: 1 1 1 C 1S 1.98942 2 2S 0.34591 3 2PX 0.53582 4 2PY 0.52465 5 2PZ 0.55519 6 3S 1.13516 7 3PX 0.46084 8 3PY 0.32340 9 3PZ 0.58279 10 2 C 1S 1.98942 11 2S 0.34591 12 2PX 0.53582 13 2PY 0.52465 14 2PZ 0.55519 15 3S 1.13516 16 3PX 0.46084 17 3PY 0.32340 18 3PZ 0.58279 19 3 H 1S 0.47040 20 2S 0.31114 21 4 H 1S 0.47192 22 2S 0.30218 23 5 H 1S 0.47040 24 2S 0.31114 25 6 H 1S 0.47192 26 2S 0.30218 27 7 C 1S 1.98805 28 2S 0.39497 29 2PX 0.46857 30 2PY 0.55161 31 2PZ 0.57208 32 3S 0.90867 33 3PX 0.51257 34 3PY 0.34780 35 3PZ 0.46237 36 8 C 1S 1.98720 37 2S 0.39626 38 2PX 0.47983 39 2PY 0.55367 40 2PZ 0.56821 41 3S 0.94996 42 3PX 0.59326 43 3PY 0.45114 44 3PZ 0.44004 45 9 H 1S 0.47854 46 2S 0.30179 47 10 H 1S 0.47800 48 2S 0.31210 49 11 H 1S 0.47711 50 2S 0.31738 51 12 C 1S 1.98805 52 2S 0.39497 53 2PX 0.46857 54 2PY 0.55161 55 2PZ 0.57208 56 3S 0.90867 57 3PX 0.51257 58 3PY 0.34780 59 3PZ 0.46237 60 13 C 1S 1.98720 61 2S 0.39626 62 2PX 0.47983 63 2PY 0.55367 64 2PZ 0.56821 65 3S 0.94996 66 3PX 0.59326 67 3PY 0.45114 68 3PZ 0.44004 69 14 H 1S 0.47854 70 2S 0.30179 71 15 H 1S 0.47800 72 2S 0.31210 73 16 H 1S 0.47711 74 2S 0.31738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.465319 0.233652 0.385472 0.389224 -0.050056 -0.042631 2 C 0.233652 5.465319 -0.050056 -0.042631 0.385472 0.389224 3 H 0.385472 -0.050056 0.512064 -0.022488 -0.000961 0.003071 4 H 0.389224 -0.042631 -0.022488 0.487775 0.003071 -0.001118 5 H -0.050056 0.385472 -0.000961 0.003071 0.512064 -0.022488 6 H -0.042631 0.389224 0.003071 -0.001118 -0.022488 0.487775 7 C 0.272594 -0.081780 -0.048142 -0.047348 0.000331 0.000411 8 C -0.079818 0.000814 0.000968 0.001734 0.000193 0.000844 9 H -0.040292 -0.000073 -0.000488 0.002132 0.001577 0.000190 10 H 0.002633 -0.000068 -0.000062 0.000057 0.000000 -0.000009 11 H -0.001869 0.000054 0.000058 0.002198 0.000004 0.000054 12 C -0.081780 0.272594 0.000331 0.000411 -0.048142 -0.047348 13 C 0.000814 -0.079818 0.000193 0.000844 0.000968 0.001734 14 H -0.000073 -0.040292 0.001577 0.000190 -0.000488 0.002132 15 H -0.000068 0.002633 0.000000 -0.000009 -0.000062 0.000057 16 H 0.000054 -0.001869 0.000004 0.000054 0.000058 0.002198 7 8 9 10 11 12 1 C 0.272594 -0.079818 -0.040292 0.002633 -0.001869 -0.081780 2 C -0.081780 0.000814 -0.000073 -0.000068 0.000054 0.272594 3 H -0.048142 0.000968 -0.000488 -0.000062 0.000058 0.000331 4 H -0.047348 0.001734 0.002132 0.000057 0.002198 0.000411 5 H 0.000331 0.000193 0.001577 0.000000 0.000004 -0.048142 6 H 0.000411 0.000844 0.000190 -0.000009 0.000054 -0.047348 7 C 5.269058 0.545320 0.397895 -0.051361 -0.054749 0.004564 8 C 0.545320 5.194357 -0.040724 0.396117 0.399809 -0.000035 9 H 0.397895 -0.040724 0.459987 -0.002132 0.002312 -0.000063 10 H -0.051361 0.396117 -0.002132 0.466519 -0.021592 0.000001 11 H -0.054749 0.399809 0.002312 -0.021592 0.468213 -0.000002 12 C 0.004564 -0.000035 -0.000063 0.000001 -0.000002 5.269058 13 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.545320 14 H -0.000063 0.000000 0.000002 0.000000 0.000000 0.397895 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051361 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054749 13 14 15 16 1 C 0.000814 -0.000073 -0.000068 0.000054 2 C -0.079818 -0.040292 0.002633 -0.001869 3 H 0.000193 0.001577 0.000000 0.000004 4 H 0.000844 0.000190 -0.000009 0.000054 5 H 0.000968 -0.000488 -0.000062 0.000058 6 H 0.001734 0.002132 0.000057 0.002198 7 C -0.000035 -0.000063 0.000001 -0.000002 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.545320 0.397895 -0.051361 -0.054749 13 C 5.194357 -0.040724 0.396117 0.399809 14 H -0.040724 0.459987 -0.002132 0.002312 15 H 0.396117 -0.002132 0.466519 -0.021592 16 H 0.399809 0.002312 -0.021592 0.468213 Mulliken atomic charges: 1 1 C -0.453177 2 C -0.453177 3 H 0.218462 4 H 0.225903 5 H 0.218462 6 H 0.225903 7 C -0.206694 8 C -0.419579 9 H 0.219677 10 H 0.209898 11 H 0.205510 12 C -0.206694 13 C -0.419579 14 H 0.219677 15 H 0.209898 16 H 0.205510 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008812 2 C -0.008812 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.012983 8 C -0.004171 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.012983 13 C -0.004171 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 894.9366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2058 Tot= 0.2058 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9980 YY= -39.9094 ZZ= -37.1320 XY= 2.0113 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9849 YY= -0.8963 ZZ= 1.8811 XY= 2.0113 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0938 XYY= 0.0000 XXY= 0.0000 XXZ= -2.3144 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.3719 XYZ= -3.7424 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.9758 YYYY= -989.8434 ZZZZ= -120.6275 XXXY= -82.5536 XXXZ= 0.0000 YYYX= -33.9647 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -182.0213 XXZZ= -39.1522 YYZZ= -179.7513 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -28.4532 N-N= 2.132969958172D+02 E-N=-9.647738319606D+02 KE= 2.312824760059D+02 Symmetry A KE= 1.169391544579D+02 Symmetry B KE= 1.143433215480D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B)--O -11.17239 15.87430 2 (A)--O -11.17216 15.87173 3 (B)--O -11.16844 15.88641 4 (A)--O -11.16823 15.87495 5 (A)--O -11.15754 15.86938 6 (B)--O -11.15753 15.86911 7 (A)--O -1.09903 1.39540 8 (B)--O -1.05381 1.52893 9 (A)--O -0.97647 1.50462 10 (B)--O -0.86595 1.42191 11 (B)--O -0.75995 1.14620 12 (A)--O -0.75531 1.23370 13 (A)--O -0.66086 0.98349 14 (B)--O -0.63383 0.98294 15 (B)--O -0.60294 1.25604 16 (A)--O -0.59560 1.01348 17 (A)--O -0.54871 1.19022 18 (A)--O -0.51608 1.19774 19 (B)--O -0.50739 1.10474 20 (B)--O -0.48295 1.08079 21 (A)--O -0.46336 1.24956 22 (B)--O -0.37319 1.02029 23 (A)--O -0.35173 1.08531 24 (B)--V 0.18367 1.19500 25 (A)--V 0.19677 1.17080 26 (A)--V 0.27885 0.88169 27 (A)--V 0.29805 0.86753 28 (B)--V 0.30484 0.93369 29 (B)--V 0.30699 0.94211 30 (A)--V 0.33667 1.04495 31 (B)--V 0.35883 1.04208 32 (A)--V 0.36287 0.96959 33 (B)--V 0.36854 1.22673 34 (B)--V 0.38327 1.10582 35 (A)--V 0.39352 1.22048 36 (B)--V 0.43963 1.41766 37 (A)--V 0.51372 1.38636 38 (B)--V 0.52703 1.85187 39 (B)--V 0.60493 1.38713 40 (A)--V 0.60507 1.40697 41 (A)--V 0.86232 1.96718 42 (B)--V 0.89316 2.00262 43 (A)--V 0.93988 2.06810 44 (B)--V 0.94994 2.20446 45 (A)--V 0.97512 2.48279 46 (B)--V 0.99923 2.51894 47 (A)--V 1.01454 2.69011 48 (B)--V 1.01996 2.77424 49 (A)--V 1.08624 2.57668 50 (B)--V 1.10565 2.80162 51 (B)--V 1.12088 2.78120 52 (A)--V 1.12156 2.59066 53 (B)--V 1.12689 2.61305 54 (A)--V 1.16559 2.59827 55 (A)--V 1.19382 2.91191 56 (B)--V 1.28790 3.24759 57 (A)--V 1.31670 3.13809 58 (B)--V 1.34273 3.21186 59 (A)--V 1.36628 3.13322 60 (A)--V 1.38627 3.08149 61 (B)--V 1.39106 3.14158 62 (A)--V 1.41126 3.17362 63 (B)--V 1.41350 3.30004 64 (B)--V 1.45476 3.29939 65 (A)--V 1.47155 2.87477 66 (A)--V 1.62030 2.93068 67 (B)--V 1.64212 2.69722 68 (B)--V 1.73403 2.95113 69 (A)--V 1.73436 2.90183 70 (B)--V 1.79845 2.87351 71 (A)--V 1.99838 3.41294 72 (B)--V 2.14852 3.38536 73 (A)--V 2.23376 3.36217 74 (B)--V 2.53126 3.47373 Total kinetic energy from orbitals= 2.312824760059D+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 ( 32767180 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99881 -11.00189 2 C 1 S Val( 2S) 1.02924 -0.25740 3 C 1 S Ryd( 3S) 0.00048 2.25957 4 C 1 px Val( 2p) 1.14958 -0.07099 5 C 1 px Ryd( 3p) 0.00096 1.05877 6 C 1 py Val( 2p) 1.03131 -0.05178 7 C 1 py Ryd( 3p) 0.00217 1.06526 8 C 1 pz Val( 2p) 1.25806 -0.08705 9 C 1 pz Ryd( 3p) 0.00489 1.29163 10 C 2 S Cor( 1S) 1.99881 -11.00189 11 C 2 S Val( 2S) 1.02924 -0.25740 12 C 2 S Ryd( 3S) 0.00048 2.25957 13 C 2 px Val( 2p) 1.14958 -0.07099 14 C 2 px Ryd( 3p) 0.00096 1.05877 15 C 2 py Val( 2p) 1.03131 -0.05178 16 C 2 py Ryd( 3p) 0.00217 1.06526 17 C 2 pz Val( 2p) 1.25806 -0.08705 18 C 2 pz Ryd( 3p) 0.00489 1.29163 19 H 3 S Val( 1S) 0.76235 0.16651 20 H 3 S Ryd( 2S) 0.00161 0.99471 21 H 4 S Val( 1S) 0.75977 0.17903 22 H 4 S Ryd( 2S) 0.00172 0.99221 23 H 5 S Val( 1S) 0.76235 0.16651 24 H 5 S Ryd( 2S) 0.00161 0.99471 25 H 6 S Val( 1S) 0.75977 0.17903 26 H 6 S Ryd( 2S) 0.00172 0.99221 27 C 7 S Cor( 1S) 1.99855 -10.99682 28 C 7 S Val( 2S) 0.95458 -0.18130 29 C 7 S Ryd( 3S) 0.00137 1.82491 30 C 7 px Val( 2p) 1.04279 -0.03908 31 C 7 px Ryd( 3p) 0.00340 1.20097 32 C 7 py Val( 2p) 1.04428 -0.03507 33 C 7 py Ryd( 3p) 0.00515 1.12551 34 C 7 pz Val( 2p) 1.15729 -0.05110 35 C 7 pz Ryd( 3p) 0.00404 1.24053 36 C 8 S Cor( 1S) 1.99855 -10.98743 37 C 8 S Val( 2S) 1.02358 -0.19912 38 C 8 S Ryd( 3S) 0.00133 1.71230 39 C 8 px Val( 2p) 1.11484 -0.05195 40 C 8 px Ryd( 3p) 0.00313 1.15284 41 C 8 py Val( 2p) 1.13857 -0.04743 42 C 8 py Ryd( 3p) 0.00434 1.05097 43 C 8 pz Val( 2p) 1.14534 -0.04305 44 C 8 pz Ryd( 3p) 0.00428 1.04374 45 H 9 S Val( 1S) 0.77716 0.18135 46 H 9 S Ryd( 2S) 0.00110 0.91111 47 H 10 S Val( 1S) 0.78399 0.17603 48 H 10 S Ryd( 2S) 0.00063 0.91411 49 H 11 S Val( 1S) 0.78994 0.16928 50 H 11 S Ryd( 2S) 0.00081 0.92899 51 C 12 S Cor( 1S) 1.99855 -10.99682 52 C 12 S Val( 2S) 0.95458 -0.18130 53 C 12 S Ryd( 3S) 0.00137 1.82491 54 C 12 px Val( 2p) 1.04279 -0.03908 55 C 12 px Ryd( 3p) 0.00340 1.20097 56 C 12 py Val( 2p) 1.04428 -0.03507 57 C 12 py Ryd( 3p) 0.00515 1.12551 58 C 12 pz Val( 2p) 1.15729 -0.05110 59 C 12 pz Ryd( 3p) 0.00404 1.24053 60 C 13 S Cor( 1S) 1.99855 -10.98743 61 C 13 S Val( 2S) 1.02358 -0.19912 62 C 13 S Ryd( 3S) 0.00133 1.71230 63 C 13 px Val( 2p) 1.11484 -0.05195 64 C 13 px Ryd( 3p) 0.00313 1.15284 65 C 13 py Val( 2p) 1.13857 -0.04743 66 C 13 py Ryd( 3p) 0.00434 1.05097 67 C 13 pz Val( 2p) 1.14534 -0.04305 68 C 13 pz Ryd( 3p) 0.00428 1.04374 69 H 14 S Val( 1S) 0.77716 0.18135 70 H 14 S Ryd( 2S) 0.00110 0.91111 71 H 15 S Val( 1S) 0.78399 0.17603 72 H 15 S Ryd( 2S) 0.00063 0.91411 73 H 16 S Val( 1S) 0.78994 0.16928 74 H 16 S Ryd( 2S) 0.00081 0.92899 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 7 1 low occupancy (<1.9990e) core orbital found on C 8 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 -0.47551 1.99881 4.46819 0.00850 6.47551 C 2 -0.47551 1.99881 4.46819 0.00850 6.47551 H 3 0.23603 0.00000 0.76235 0.00161 0.76397 H 4 0.23852 0.00000 0.75977 0.00172 0.76148 H 5 0.23603 0.00000 0.76235 0.00161 0.76397 H 6 0.23852 0.00000 0.75977 0.00172 0.76148 C 7 -0.21146 1.99855 4.19894 0.01396 6.21146 C 8 -0.43396 1.99855 4.42233 0.01308 6.43396 H 9 0.22174 0.00000 0.77716 0.00110 0.77826 H 10 0.21538 0.00000 0.78399 0.00063 0.78462 H 11 0.20925 0.00000 0.78994 0.00081 0.79075 C 12 -0.21146 1.99855 4.19894 0.01396 6.21146 C 13 -0.43396 1.99855 4.42233 0.01308 6.43396 H 14 0.22174 0.00000 0.77716 0.00110 0.77826 H 15 0.21538 0.00000 0.78399 0.00063 0.78462 H 16 0.20925 0.00000 0.78994 0.00081 0.79075 ======================================================================= * Total * 0.00000 11.99182 33.92535 0.08283 46.00000 Natural Population -------------------------------------------------------- Core 11.99182 ( 99.9319% of 12) Valence 33.92535 ( 99.7804% of 34) Natural Minimal Basis 45.91717 ( 99.8199% of 46) Natural Rydberg Basis 0.08283 ( 0.1801% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.03)2p( 3.44)3p( 0.01) C 2 [core]2S( 1.03)2p( 3.44)3p( 0.01) H 3 1S( 0.76) H 4 1S( 0.76) H 5 1S( 0.76) H 6 1S( 0.76) C 7 [core]2S( 0.95)2p( 3.24)3p( 0.01) C 8 [core]2S( 1.02)2p( 3.40)3p( 0.01) H 9 1S( 0.78) H 10 1S( 0.78) H 11 1S( 0.79) C 12 [core]2S( 0.95)2p( 3.24)3p( 0.01) C 13 [core]2S( 1.02)2p( 3.40)3p( 0.01) H 14 1S( 0.78) H 15 1S( 0.78) H 16 1S( 0.79) 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 45.73130 0.26870 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 2 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 13 -------------------------------------------------------- Core 11.99185 ( 99.932% of 12) Valence Lewis 33.73945 ( 99.234% of 34) ================== ============================ Total Lewis 45.73130 ( 99.416% of 46) ----------------------------------------------------- Valence non-Lewis 0.21279 ( 0.463% of 46) Rydberg non-Lewis 0.05590 ( 0.122% of 46) ================== ============================ Total non-Lewis 0.26870 ( 0.584% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97516) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 25.21%)p 2.97( 74.79%) 0.0005 0.5021 0.0046 0.4886 -0.0047 -0.7135 -0.0065 -0.0029 0.0036 ( 50.00%) 0.7071* C 2 s( 25.21%)p 2.97( 74.79%) 0.0005 0.5021 0.0046 -0.4886 0.0047 0.7135 0.0065 -0.0029 0.0036 2. (1.98116) BD ( 1) C 1 - H 3 ( 61.88%) 0.7866* C 1 s( 23.82%)p 3.20( 76.18%) 0.0000 0.4880 -0.0062 -0.5208 -0.0103 -0.0103 0.0048 -0.7001 0.0156 ( 38.12%) 0.6174* H 3 s(100.00%) 1.0000 0.0013 3. (1.98675) BD ( 1) C 1 - H 4 ( 62.05%) 0.7877* C 1 s( 24.43%)p 3.09( 75.57%) -0.0001 0.4943 -0.0051 -0.4963 -0.0077 0.0050 -0.0012 0.7135 -0.0162 ( 37.95%) 0.6160* H 4 s(100.00%) 1.0000 0.0013 4. (1.98275) BD ( 1) C 1 - C 7 ( 50.36%) 0.7096* C 1 s( 26.53%)p 2.77( 73.47%) 0.0003 0.5150 0.0091 0.4936 -0.0042 0.7003 0.0166 -0.0185 -0.0053 ( 49.64%) 0.7046* C 7 s( 31.77%)p 2.15( 68.23%) 0.0001 0.5636 -0.0038 -0.4810 -0.0020 -0.6709 -0.0052 0.0244 -0.0152 5. (1.98116) BD ( 1) C 2 - H 5 ( 61.88%) 0.7866* C 2 s( 23.82%)p 3.20( 76.18%) 0.0000 0.4880 -0.0062 0.5208 0.0103 0.0103 -0.0048 -0.7001 0.0156 ( 38.12%) 0.6174* H 5 s(100.00%) 1.0000 0.0013 6. (1.98675) BD ( 1) C 2 - H 6 ( 62.05%) 0.7877* C 2 s( 24.43%)p 3.09( 75.57%) -0.0001 0.4943 -0.0051 0.4963 0.0077 -0.0050 0.0012 0.7135 -0.0162 ( 37.95%) 0.6160* H 6 s(100.00%) 1.0000 0.0013 7. (1.98275) BD ( 1) C 2 - C 12 ( 50.36%) 0.7096* C 2 s( 26.53%)p 2.77( 73.47%) 0.0003 0.5150 0.0091 -0.4936 0.0042 -0.7003 -0.0166 -0.0185 -0.0053 ( 49.64%) 0.7046* C 12 s( 31.77%)p 2.15( 68.23%) 0.0001 0.5636 -0.0038 0.4810 0.0020 0.6709 0.0052 0.0244 -0.0152 8. (1.98814) BD ( 1) C 7 - C 8 ( 50.87%) 0.7132* C 7 s( 39.23%)p 1.55( 60.77%) 0.0001 0.6260 0.0212 0.0652 0.0138 0.4996 0.0427 0.5926 0.0245 ( 49.13%) 0.7009* C 8 s( 39.04%)p 1.56( 60.96%) 0.0002 0.6242 0.0274 -0.0157 -0.0033 -0.5500 -0.0355 -0.5511 -0.0433 9. (1.98613) BD ( 2) C 7 - C 8 ( 48.62%) 0.6973* C 7 s( 0.08%)p99.99( 99.92%) 0.0000 -0.0277 -0.0029 0.7392 -0.0303 -0.5383 0.0221 0.4016 -0.0176 ( 51.38%) 0.7168* C 8 s( 0.06%)p99.99( 99.94%) 0.0000 -0.0243 -0.0014 0.7417 -0.0324 -0.4972 0.0240 0.4473 -0.0167 10. (1.98215) BD ( 1) C 7 - H 9 ( 61.22%) 0.7824* C 7 s( 28.93%)p 2.46( 71.07%) -0.0004 0.5376 -0.0160 0.4656 -0.0069 0.0923 0.0010 -0.6966 0.0080 ( 38.78%) 0.6227* H 9 s(100.00%) 1.0000 0.0013 11. (1.98744) BD ( 1) C 8 - H 10 ( 60.76%) 0.7795* C 8 s( 30.70%)p 2.26( 69.30%) -0.0002 0.5539 -0.0115 0.4965 -0.0079 0.6657 0.0046 -0.0534 0.0198 ( 39.24%) 0.6264* H 10 s(100.00%) 1.0000 0.0001 12. (1.98762) BD ( 1) C 8 - H 11 ( 60.53%) 0.7780* C 8 s( 30.28%)p 2.30( 69.72%) -0.0003 0.5501 -0.0119 -0.4492 0.0104 -0.0670 0.0210 0.7002 0.0071 ( 39.47%) 0.6282* H 11 s(100.00%) 1.0000 0.0010 13. (1.98814) BD ( 1) C 12 - C 13 ( 50.87%) 0.7132* C 12 s( 39.23%)p 1.55( 60.77%) 0.0001 0.6260 0.0212 -0.0652 -0.0138 -0.4996 -0.0427 0.5926 0.0245 ( 49.13%) 0.7009* C 13 s( 39.04%)p 1.56( 60.96%) 0.0002 0.6242 0.0274 0.0157 0.0033 0.5500 0.0355 -0.5511 -0.0433 14. (1.98613) BD ( 2) C 12 - C 13 ( 48.62%) 0.6973* C 12 s( 0.08%)p99.99( 99.92%) 0.0000 0.0277 0.0029 0.7392 -0.0303 -0.5383 0.0221 -0.4016 0.0176 ( 51.38%) 0.7168* C 13 s( 0.06%)p99.99( 99.94%) 0.0000 0.0243 0.0014 0.7417 -0.0324 -0.4972 0.0240 -0.4473 0.0167 15. (1.98215) BD ( 1) C 12 - H 14 ( 61.22%) 0.7824* C 12 s( 28.93%)p 2.46( 71.07%) -0.0004 0.5376 -0.0160 -0.4656 0.0069 -0.0923 -0.0010 -0.6966 0.0080 ( 38.78%) 0.6227* H 14 s(100.00%) 1.0000 0.0013 16. (1.98744) BD ( 1) C 13 - H 15 ( 60.76%) 0.7795* C 13 s( 30.70%)p 2.26( 69.30%) -0.0002 0.5539 -0.0115 -0.4965 0.0079 -0.6657 -0.0046 -0.0534 0.0198 ( 39.24%) 0.6264* H 15 s(100.00%) 1.0000 0.0001 17. (1.98762) BD ( 1) C 13 - H 16 ( 60.53%) 0.7780* C 13 s( 30.28%)p 2.30( 69.72%) -0.0003 0.5501 -0.0119 0.4492 -0.0104 0.0670 -0.0210 0.7002 0.0071 ( 39.47%) 0.6282* H 16 s(100.00%) 1.0000 0.0010 18. (1.99881) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 0.0000 -0.0004 0.0000 0.0001 0.0000 0.0001 0.0000 19. (1.99881) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 0.0000 0.0004 0.0000 -0.0001 0.0000 0.0001 0.0000 20. (1.99856) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0002 0.0000 0.0001 0.0000 -0.0003 0.0000 21. (1.99856) CR ( 1) C 8 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 22. (1.99856) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 -0.0003 0.0000 23. (1.99856) 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. (0.00484) RY*( 1) C 1 s( 0.20%)p99.99( 99.80%) 0.0000 -0.0025 0.0447 -0.0001 -0.1073 0.0009 0.3166 0.0227 0.9411 25. (0.00180) RY*( 2) C 1 s( 2.07%)p47.27( 97.93%) 0.0000 -0.0006 0.1439 0.0034 -0.4871 0.0147 -0.8332 0.0019 0.2179 26. (0.00032) RY*( 3) C 1 s( 19.63%)p 4.09( 80.37%) 0.0000 0.0128 0.4428 -0.0082 0.8057 0.0051 -0.3456 0.0010 0.1871 27. (0.00024) RY*( 4) C 1 s( 78.11%)p 0.28( 21.89%) 0.0000 -0.0078 0.8837 -0.0106 -0.3190 -0.0085 0.2928 -0.0026 -0.1768 28. (0.00484) RY*( 1) C 2 s( 0.20%)p99.99( 99.80%) 0.0000 -0.0025 0.0447 0.0001 0.1073 -0.0009 -0.3166 0.0227 0.9411 29. (0.00180) RY*( 2) C 2 s( 2.07%)p47.27( 97.93%) 0.0000 -0.0006 0.1439 -0.0034 0.4871 -0.0147 0.8332 0.0019 0.2179 30. (0.00032) RY*( 3) C 2 s( 19.63%)p 4.09( 80.37%) 0.0000 0.0128 0.4428 0.0082 -0.8057 -0.0051 0.3456 0.0010 0.1871 31. (0.00024) RY*( 4) C 2 s( 78.11%)p 0.28( 21.89%) 0.0000 -0.0078 0.8837 0.0106 0.3190 0.0085 -0.2928 -0.0026 -0.1768 32. (0.00162) RY*( 1) H 3 s(100.00%) -0.0013 1.0000 33. (0.00172) RY*( 1) H 4 s(100.00%) -0.0013 1.0000 34. (0.00162) RY*( 1) H 5 s(100.00%) -0.0013 1.0000 35. (0.00172) RY*( 1) H 6 s(100.00%) -0.0013 1.0000 36. (0.00366) RY*( 1) C 7 s( 0.03%)p99.99( 99.97%) 0.0000 -0.0027 0.0178 0.0072 0.6225 0.0036 0.3361 -0.0110 -0.7064 37. (0.00322) RY*( 2) C 7 s( 1.26%)p78.35( 98.74%) 0.0000 -0.0268 0.1090 -0.0158 0.0926 -0.0310 0.8569 -0.0320 0.4923 38. (0.00174) RY*( 3) C 7 s( 7.12%)p13.05( 92.88%) 0.0000 -0.0004 0.2668 0.0282 0.7417 -0.0319 -0.3879 0.0057 0.4758 39. (0.00046) RY*( 4) C 7 s( 91.59%)p 0.09( 8.41%) 0.0000 0.0005 0.9570 0.0005 -0.2294 -0.0015 0.0034 -0.0212 -0.1761 40. (0.00436) RY*( 1) C 8 s( 0.34%)p99.99( 99.66%) 0.0000 -0.0001 0.0583 -0.0119 -0.6491 -0.0057 -0.6072 0.0161 0.4539 41. (0.00136) RY*( 2) C 8 s( 15.32%)p 5.53( 84.68%) 0.0000 -0.0151 0.3911 0.0030 0.0036 0.0470 -0.5271 0.0483 -0.7512 42. (0.00007) RY*( 3) C 8 s( 1.20%)p82.10( 98.80%) 43. (0.00001) RY*( 4) C 8 s( 83.06%)p 0.20( 16.94%) 44. (0.00110) RY*( 1) H 9 s(100.00%) -0.0013 1.0000 45. (0.00063) RY*( 1) H 10 s(100.00%) -0.0001 1.0000 46. (0.00081) RY*( 1) H 11 s(100.00%) -0.0010 1.0000 47. (0.00366) RY*( 1) C 12 s( 0.03%)p99.99( 99.97%) 0.0000 -0.0027 0.0178 -0.0072 -0.6225 -0.0036 -0.3361 -0.0110 -0.7064 48. (0.00322) RY*( 2) C 12 s( 1.26%)p78.35( 98.74%) 0.0000 -0.0268 0.1090 0.0158 -0.0926 0.0310 -0.8569 -0.0320 0.4923 49. (0.00174) RY*( 3) C 12 s( 7.12%)p13.05( 92.88%) 0.0000 -0.0004 0.2668 -0.0282 -0.7417 0.0319 0.3879 0.0057 0.4758 50. (0.00046) RY*( 4) C 12 s( 91.59%)p 0.09( 8.41%) 0.0000 0.0005 0.9570 -0.0005 0.2294 0.0015 -0.0034 -0.0212 -0.1761 51. (0.00436) RY*( 1) C 13 s( 0.34%)p99.99( 99.66%) 0.0000 -0.0001 0.0583 0.0119 0.6491 0.0057 0.6072 0.0161 0.4539 52. (0.00136) RY*( 2) C 13 s( 15.32%)p 5.53( 84.68%) 0.0000 -0.0151 0.3911 -0.0030 -0.0036 -0.0470 0.5271 0.0483 -0.7512 53. (0.00007) RY*( 3) C 13 s( 1.20%)p82.10( 98.80%) 54. (0.00001) RY*( 4) C 13 s( 83.06%)p 0.20( 16.94%) 55. (0.00110) RY*( 1) H 14 s(100.00%) -0.0013 1.0000 56. (0.00063) RY*( 1) H 15 s(100.00%) -0.0001 1.0000 57. (0.00081) RY*( 1) H 16 s(100.00%) -0.0010 1.0000 58. (0.01753) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 25.21%)p 2.97( 74.79%) 0.0005 0.5021 0.0046 0.4886 -0.0047 -0.7135 -0.0065 -0.0029 0.0036 ( 50.00%) -0.7071* C 2 s( 25.21%)p 2.97( 74.79%) 0.0005 0.5021 0.0046 -0.4886 0.0047 0.7135 0.0065 -0.0029 0.0036 59. (0.01152) BD*( 1) C 1 - H 3 ( 38.12%) 0.6174* C 1 s( 23.82%)p 3.20( 76.18%) 0.0000 -0.4880 0.0062 0.5208 0.0103 0.0103 -0.0048 0.7001 -0.0156 ( 61.88%) -0.7866* H 3 s(100.00%) -1.0000 -0.0013 60. (0.00936) BD*( 1) C 1 - H 4 ( 37.95%) 0.6160* C 1 s( 24.43%)p 3.09( 75.57%) 0.0001 -0.4943 0.0051 0.4963 0.0077 -0.0050 0.0012 -0.7135 0.0162 ( 62.05%) -0.7877* H 4 s(100.00%) -1.0000 -0.0013 61. (0.01621) BD*( 1) C 1 - C 7 ( 49.64%) 0.7046* C 1 s( 26.53%)p 2.77( 73.47%) -0.0003 -0.5150 -0.0091 -0.4936 0.0042 -0.7003 -0.0166 0.0185 0.0053 ( 50.36%) -0.7096* C 7 s( 31.77%)p 2.15( 68.23%) -0.0001 -0.5636 0.0038 0.4810 0.0020 0.6709 0.0052 -0.0244 0.0152 62. (0.01152) BD*( 1) C 2 - H 5 ( 38.12%) 0.6174* C 2 s( 23.82%)p 3.20( 76.18%) 0.0000 -0.4880 0.0062 -0.5208 -0.0103 -0.0103 0.0048 0.7001 -0.0156 ( 61.88%) -0.7866* H 5 s(100.00%) -1.0000 -0.0013 63. (0.00936) BD*( 1) C 2 - H 6 ( 37.95%) 0.6160* C 2 s( 24.43%)p 3.09( 75.57%) 0.0001 -0.4943 0.0051 -0.4963 -0.0077 0.0050 -0.0012 -0.7135 0.0162 ( 62.05%) -0.7877* H 6 s(100.00%) -1.0000 -0.0013 64. (0.01621) BD*( 1) C 2 - C 12 ( 49.64%) 0.7046* C 2 s( 26.53%)p 2.77( 73.47%) -0.0003 -0.5150 -0.0091 0.4936 -0.0042 0.7003 0.0166 0.0185 0.0053 ( 50.36%) -0.7096* C 12 s( 31.77%)p 2.15( 68.23%) -0.0001 -0.5636 0.0038 -0.4810 -0.0020 -0.6709 -0.0052 -0.0244 0.0152 65. (0.01174) BD*( 1) C 7 - C 8 ( 49.13%) 0.7009* C 7 s( 39.23%)p 1.55( 60.77%) -0.0001 -0.6260 -0.0212 -0.0652 -0.0138 -0.4996 -0.0427 -0.5926 -0.0245 ( 50.87%) -0.7132* C 8 s( 39.04%)p 1.56( 60.96%) -0.0002 -0.6242 -0.0274 0.0157 0.0033 0.5500 0.0355 0.5511 0.0433 66. (0.01894) BD*( 2) C 7 - C 8 ( 51.38%) 0.7168* C 7 s( 0.08%)p99.99( 99.92%) 0.0000 -0.0277 -0.0029 0.7392 -0.0303 -0.5383 0.0221 0.4016 -0.0176 ( 48.62%) -0.6973* C 8 s( 0.06%)p99.99( 99.94%) 0.0000 -0.0243 -0.0014 0.7417 -0.0324 -0.4972 0.0240 0.4473 -0.0167 67. (0.01390) BD*( 1) C 7 - H 9 ( 38.78%) 0.6227* C 7 s( 28.93%)p 2.46( 71.07%) 0.0004 -0.5376 0.0160 -0.4656 0.0069 -0.0923 -0.0010 0.6966 -0.0080 ( 61.22%) -0.7824* H 9 s(100.00%) -1.0000 -0.0013 68. (0.00691) BD*( 1) C 8 - H 10 ( 39.24%) 0.6264* C 8 s( 30.70%)p 2.26( 69.30%) 0.0002 -0.5539 0.0115 -0.4965 0.0079 -0.6657 -0.0046 0.0534 -0.0198 ( 60.76%) -0.7795* H 10 s(100.00%) -1.0000 -0.0001 69. (0.00907) BD*( 1) C 8 - H 11 ( 39.47%) 0.6282* C 8 s( 30.28%)p 2.30( 69.72%) 0.0003 -0.5501 0.0119 0.4492 -0.0104 0.0670 -0.0210 -0.7002 -0.0071 ( 60.53%) -0.7780* H 11 s(100.00%) -1.0000 -0.0010 70. (0.01174) BD*( 1) C 12 - C 13 ( 49.13%) 0.7009* C 12 s( 39.23%)p 1.55( 60.77%) -0.0001 -0.6260 -0.0212 0.0652 0.0138 0.4996 0.0427 -0.5926 -0.0245 ( 50.87%) -0.7132* C 13 s( 39.04%)p 1.56( 60.96%) -0.0002 -0.6242 -0.0274 -0.0157 -0.0033 -0.5500 -0.0355 0.5511 0.0433 71. (0.01894) BD*( 2) C 12 - C 13 ( 51.38%) 0.7168* C 12 s( 0.08%)p99.99( 99.92%) 0.0000 0.0277 0.0029 0.7392 -0.0303 -0.5383 0.0221 -0.4016 0.0176 ( 48.62%) -0.6973* C 13 s( 0.06%)p99.99( 99.94%) 0.0000 0.0243 0.0014 0.7417 -0.0324 -0.4972 0.0240 -0.4473 0.0167 72. (0.01390) BD*( 1) C 12 - H 14 ( 38.78%) 0.6227* C 12 s( 28.93%)p 2.46( 71.07%) 0.0004 -0.5376 0.0160 0.4656 -0.0069 0.0923 0.0010 0.6966 -0.0080 ( 61.22%) -0.7824* H 14 s(100.00%) -1.0000 -0.0013 73. (0.00691) BD*( 1) C 13 - H 15 ( 39.24%) 0.6264* C 13 s( 30.70%)p 2.26( 69.30%) 0.0002 -0.5539 0.0115 0.4965 -0.0079 0.6657 0.0046 0.0534 -0.0198 ( 60.76%) -0.7795* H 15 s(100.00%) -1.0000 -0.0001 74. (0.00907) BD*( 1) C 13 - H 16 ( 39.47%) 0.6282* C 13 s( 30.28%)p 2.30( 69.72%) 0.0003 -0.5501 0.0119 -0.4492 0.0104 -0.0670 0.0210 -0.7002 -0.0071 ( 60.53%) -0.7780* H 16 s(100.00%) -1.0000 -0.0010 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 ======================================================================================== 4. BD ( 1) C 1 - C 7 91.5 55.1 -- -- -- 89.4 234.5 1.1 7. BD ( 1) C 2 - C 12 91.5 235.1 -- -- -- 89.4 54.5 1.1 8. BD ( 1) C 7 - C 8 42.9 85.2 41.6 81.7 2.7 135.4 268.1 2.6 9. BD ( 2) C 7 - C 8 42.9 85.2 113.6 143.9 88.3 116.8 146.3 87.9 11. BD ( 1) C 8 - H 10 93.8 53.2 92.3 53.9 1.6 -- -- -- 12. BD ( 1) C 8 - H 11 33.1 188.7 32.0 186.0 1.9 -- -- -- 13. BD ( 1) C 12 - C 13 42.9 265.2 41.6 261.7 2.7 135.4 88.1 2.6 14. BD ( 2) C 12 - C 13 42.9 265.2 113.6 323.9 88.3 116.8 326.3 87.9 16. BD ( 1) C 13 - H 15 93.8 233.2 92.3 233.9 1.6 -- -- -- 17. BD ( 1) C 13 - H 16 33.1 8.7 32.0 6.0 1.9 -- -- -- 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 - C 2 / 38. RY*( 3) C 7 1.25 1.91 0.044 1. BD ( 1) C 1 - C 2 / 49. RY*( 3) C 12 1.25 1.91 0.044 1. BD ( 1) C 1 - C 2 / 59. BD*( 1) C 1 - H 3 0.75 1.46 0.030 1. BD ( 1) C 1 - C 2 / 60. BD*( 1) C 1 - H 4 0.77 1.48 0.030 1. BD ( 1) C 1 - C 2 / 61. BD*( 1) C 1 - C 7 0.91 1.42 0.032 1. BD ( 1) C 1 - C 2 / 62. BD*( 1) C 2 - H 5 0.75 1.46 0.030 1. BD ( 1) C 1 - C 2 / 63. BD*( 1) C 2 - H 6 0.77 1.48 0.030 1. BD ( 1) C 1 - C 2 / 64. BD*( 1) C 2 - C 12 0.91 1.42 0.032 1. BD ( 1) C 1 - C 2 / 65. BD*( 1) C 7 - C 8 0.89 1.75 0.035 1. BD ( 1) C 1 - C 2 / 66. BD*( 2) C 7 - C 8 3.59 0.99 0.053 1. BD ( 1) C 1 - C 2 / 70. BD*( 1) C 12 - C 13 0.89 1.75 0.035 1. BD ( 1) C 1 - C 2 / 71. BD*( 2) C 12 - C 13 3.59 0.99 0.053 2. BD ( 1) C 1 - H 3 / 28. RY*( 1) C 2 0.63 1.96 0.032 2. BD ( 1) C 1 - H 3 / 38. RY*( 3) C 7 0.63 1.82 0.030 2. BD ( 1) C 1 - H 3 / 60. BD*( 1) C 1 - H 4 0.51 1.39 0.024 2. BD ( 1) C 1 - H 3 / 61. BD*( 1) C 1 - C 7 0.90 1.33 0.031 2. BD ( 1) C 1 - H 3 / 63. BD*( 1) C 2 - H 6 2.88 1.39 0.057 2. BD ( 1) C 1 - H 3 / 65. BD*( 1) C 7 - C 8 1.87 1.66 0.050 2. BD ( 1) C 1 - H 3 / 66. BD*( 2) C 7 - C 8 3.76 0.90 0.052 3. BD ( 1) C 1 - H 4 / 28. RY*( 1) C 2 1.20 1.96 0.043 3. BD ( 1) C 1 - H 4 / 37. RY*( 2) C 7 0.88 1.74 0.035 3. BD ( 1) C 1 - H 4 / 58. BD*( 1) C 1 - C 2 0.60 1.25 0.025 3. BD ( 1) C 1 - H 4 / 59. BD*( 1) C 1 - H 3 0.56 1.37 0.025 3. BD ( 1) C 1 - H 4 / 61. BD*( 1) C 1 - C 7 0.81 1.33 0.029 3. BD ( 1) C 1 - H 4 / 62. BD*( 1) C 2 - H 5 2.72 1.37 0.055 3. BD ( 1) C 1 - H 4 / 67. BD*( 1) C 7 - H 9 3.63 1.42 0.064 4. BD ( 1) C 1 - C 7 / 29. RY*( 2) C 2 1.23 1.92 0.044 4. BD ( 1) C 1 - C 7 / 40. RY*( 1) C 8 2.89 2.13 0.070 4. BD ( 1) C 1 - C 7 / 41. RY*( 2) C 8 0.62 1.79 0.030 4. BD ( 1) C 1 - C 7 / 58. BD*( 1) C 1 - C 2 0.97 1.39 0.033 4. BD ( 1) C 1 - C 7 / 59. BD*( 1) C 1 - H 3 1.05 1.51 0.036 4. BD ( 1) C 1 - C 7 / 60. BD*( 1) C 1 - H 4 0.76 1.52 0.030 4. BD ( 1) C 1 - C 7 / 64. BD*( 1) C 2 - C 12 2.22 1.47 0.051 4. BD ( 1) C 1 - C 7 / 65. BD*( 1) C 7 - C 8 4.10 1.80 0.077 4. BD ( 1) C 1 - C 7 / 67. BD*( 1) C 7 - H 9 0.54 1.56 0.026 4. BD ( 1) C 1 - C 7 / 68. BD*( 1) C 8 - H 10 3.15 1.56 0.063 5. BD ( 1) C 2 - H 5 / 24. RY*( 1) C 1 0.63 1.96 0.032 5. BD ( 1) C 2 - H 5 / 49. RY*( 3) C 12 0.63 1.82 0.030 5. BD ( 1) C 2 - H 5 / 60. BD*( 1) C 1 - H 4 2.88 1.39 0.057 5. BD ( 1) C 2 - H 5 / 63. BD*( 1) C 2 - H 6 0.51 1.39 0.024 5. BD ( 1) C 2 - H 5 / 64. BD*( 1) C 2 - C 12 0.90 1.33 0.031 5. BD ( 1) C 2 - H 5 / 70. BD*( 1) C 12 - C 13 1.87 1.66 0.050 5. BD ( 1) C 2 - H 5 / 71. BD*( 2) C 12 - C 13 3.76 0.90 0.052 6. BD ( 1) C 2 - H 6 / 24. RY*( 1) C 1 1.20 1.96 0.043 6. BD ( 1) C 2 - H 6 / 48. RY*( 2) C 12 0.88 1.74 0.035 6. BD ( 1) C 2 - H 6 / 58. BD*( 1) C 1 - C 2 0.60 1.25 0.025 6. BD ( 1) C 2 - H 6 / 59. BD*( 1) C 1 - H 3 2.72 1.37 0.055 6. BD ( 1) C 2 - H 6 / 62. BD*( 1) C 2 - H 5 0.56 1.37 0.025 6. BD ( 1) C 2 - H 6 / 64. BD*( 1) C 2 - C 12 0.81 1.33 0.029 6. BD ( 1) C 2 - H 6 / 72. BD*( 1) C 12 - H 14 3.63 1.42 0.064 7. BD ( 1) C 2 - C 12 / 25. RY*( 2) C 1 1.23 1.92 0.044 7. BD ( 1) C 2 - C 12 / 51. RY*( 1) C 13 2.89 2.13 0.070 7. BD ( 1) C 2 - C 12 / 52. RY*( 2) C 13 0.62 1.79 0.030 7. BD ( 1) C 2 - C 12 / 58. BD*( 1) C 1 - C 2 0.97 1.39 0.033 7. BD ( 1) C 2 - C 12 / 61. BD*( 1) C 1 - C 7 2.22 1.47 0.051 7. BD ( 1) C 2 - C 12 / 62. BD*( 1) C 2 - H 5 1.05 1.51 0.036 7. BD ( 1) C 2 - C 12 / 63. BD*( 1) C 2 - H 6 0.76 1.52 0.030 7. BD ( 1) C 2 - C 12 / 70. BD*( 1) C 12 - C 13 4.10 1.80 0.077 7. BD ( 1) C 2 - C 12 / 72. BD*( 1) C 12 - H 14 0.54 1.56 0.026 7. BD ( 1) C 2 - C 12 / 73. BD*( 1) C 13 - H 15 3.15 1.56 0.063 8. BD ( 1) C 7 - C 8 / 24. RY*( 1) C 1 2.63 2.28 0.069 8. BD ( 1) C 7 - C 8 / 61. BD*( 1) C 1 - C 7 3.61 1.66 0.069 8. BD ( 1) C 7 - C 8 / 67. BD*( 1) C 7 - H 9 2.77 1.75 0.062 8. BD ( 1) C 7 - C 8 / 68. BD*( 1) C 8 - H 10 2.27 1.75 0.056 8. BD ( 1) C 7 - C 8 / 69. BD*( 1) C 8 - H 11 2.08 1.74 0.054 9. BD ( 2) C 7 - C 8 / 58. BD*( 1) C 1 - C 2 4.15 0.95 0.056 9. BD ( 2) C 7 - C 8 / 59. BD*( 1) C 1 - H 3 2.88 1.07 0.050 10. BD ( 1) C 7 - H 9 / 24. RY*( 1) C 1 1.45 1.98 0.048 10. BD ( 1) C 7 - H 9 / 40. RY*( 1) C 8 2.15 2.02 0.059 10. BD ( 1) C 7 - H 9 / 60. BD*( 1) C 1 - H 4 2.20 1.41 0.050 10. BD ( 1) C 7 - H 9 / 65. BD*( 1) C 7 - C 8 2.88 1.68 0.062 10. BD ( 1) C 7 - H 9 / 68. BD*( 1) C 8 - H 10 0.51 1.45 0.024 10. BD ( 1) C 7 - H 9 / 69. BD*( 1) C 8 - H 11 5.19 1.44 0.077 11. BD ( 1) C 8 - H 10 / 36. RY*( 1) C 7 2.57 2.10 0.066 11. BD ( 1) C 8 - H 10 / 61. BD*( 1) C 1 - C 7 6.72 1.36 0.085 11. BD ( 1) C 8 - H 10 / 65. BD*( 1) C 7 - C 8 3.27 1.69 0.066 12. BD ( 1) C 8 - H 11 / 36. RY*( 1) C 7 1.53 2.10 0.051 12. BD ( 1) C 8 - H 11 / 37. RY*( 2) C 7 2.04 1.77 0.054 12. BD ( 1) C 8 - H 11 / 65. BD*( 1) C 7 - C 8 3.01 1.69 0.064 12. BD ( 1) C 8 - H 11 / 67. BD*( 1) C 7 - H 9 5.61 1.44 0.080 13. BD ( 1) C 12 - C 13 / 28. RY*( 1) C 2 2.63 2.28 0.069 13. BD ( 1) C 12 - C 13 / 64. BD*( 1) C 2 - C 12 3.61 1.66 0.069 13. BD ( 1) C 12 - C 13 / 72. BD*( 1) C 12 - H 14 2.77 1.75 0.062 13. BD ( 1) C 12 - C 13 / 73. BD*( 1) C 13 - H 15 2.27 1.75 0.056 13. BD ( 1) C 12 - C 13 / 74. BD*( 1) C 13 - H 16 2.08 1.74 0.054 14. BD ( 2) C 12 - C 13 / 58. BD*( 1) C 1 - C 2 4.15 0.95 0.056 14. BD ( 2) C 12 - C 13 / 62. BD*( 1) C 2 - H 5 2.88 1.07 0.050 15. BD ( 1) C 12 - H 14 / 28. RY*( 1) C 2 1.45 1.98 0.048 15. BD ( 1) C 12 - H 14 / 51. RY*( 1) C 13 2.15 2.02 0.059 15. BD ( 1) C 12 - H 14 / 63. BD*( 1) C 2 - H 6 2.20 1.41 0.050 15. BD ( 1) C 12 - H 14 / 70. BD*( 1) C 12 - C 13 2.88 1.68 0.062 15. BD ( 1) C 12 - H 14 / 73. BD*( 1) C 13 - H 15 0.51 1.45 0.024 15. BD ( 1) C 12 - H 14 / 74. BD*( 1) C 13 - H 16 5.19 1.44 0.077 16. BD ( 1) C 13 - H 15 / 47. RY*( 1) C 12 2.57 2.10 0.066 16. BD ( 1) C 13 - H 15 / 64. BD*( 1) C 2 - C 12 6.72 1.36 0.085 16. BD ( 1) C 13 - H 15 / 70. BD*( 1) C 12 - C 13 3.27 1.69 0.066 17. BD ( 1) C 13 - H 16 / 47. RY*( 1) C 12 1.53 2.10 0.051 17. BD ( 1) C 13 - H 16 / 48. RY*( 2) C 12 2.04 1.77 0.054 17. BD ( 1) C 13 - H 16 / 70. BD*( 1) C 12 - C 13 3.01 1.69 0.064 17. BD ( 1) C 13 - H 16 / 72. BD*( 1) C 12 - H 14 5.61 1.44 0.080 18. CR ( 1) C 1 / 30. RY*( 3) C 2 1.24 12.29 0.110 18. CR ( 1) C 1 / 32. RY*( 1) H 3 1.30 11.99 0.112 18. CR ( 1) C 1 / 33. RY*( 1) H 4 1.35 11.99 0.114 18. CR ( 1) C 1 / 36. RY*( 1) C 7 0.63 12.40 0.079 18. CR ( 1) C 1 / 37. RY*( 2) C 7 1.08 12.07 0.102 18. CR ( 1) C 1 / 39. RY*( 4) C 7 0.52 12.77 0.073 19. CR ( 1) C 2 / 26. RY*( 3) C 1 1.24 12.29 0.110 19. CR ( 1) C 2 / 34. RY*( 1) H 5 1.30 11.99 0.112 19. CR ( 1) C 2 / 35. RY*( 1) H 6 1.35 11.99 0.114 19. CR ( 1) C 2 / 47. RY*( 1) C 12 0.63 12.40 0.079 19. CR ( 1) C 2 / 48. RY*( 2) C 12 1.08 12.07 0.102 19. CR ( 1) C 2 / 50. RY*( 4) C 12 0.52 12.77 0.073 20. CR ( 1) C 7 / 25. RY*( 2) C 1 1.68 12.11 0.127 20. CR ( 1) C 7 / 41. RY*( 2) C 8 5.48 11.98 0.229 20. CR ( 1) C 7 / 44. RY*( 1) H 9 1.56 11.91 0.122 20. CR ( 1) C 7 / 65. BD*( 1) C 7 - C 8 1.36 11.98 0.114 20. CR ( 1) C 7 / 69. BD*( 1) C 8 - H 11 0.53 11.74 0.071 21. CR ( 1) C 8 / 37. RY*( 2) C 7 5.05 12.06 0.220 21. CR ( 1) C 8 / 39. RY*( 4) C 7 0.55 12.76 0.075 21. CR ( 1) C 8 / 45. RY*( 1) H 10 1.70 11.90 0.127 21. CR ( 1) C 8 / 46. RY*( 1) H 11 1.68 11.92 0.126 21. CR ( 1) C 8 / 61. BD*( 1) C 1 - C 7 0.80 11.65 0.086 21. CR ( 1) C 8 / 65. BD*( 1) C 7 - C 8 1.64 11.97 0.126 21. CR ( 1) C 8 / 67. BD*( 1) C 7 - H 9 0.62 11.73 0.076 22. CR ( 1) C 12 / 29. RY*( 2) C 2 1.68 12.11 0.127 22. CR ( 1) C 12 / 52. RY*( 2) C 13 5.48 11.98 0.229 22. CR ( 1) C 12 / 55. RY*( 1) H 14 1.56 11.91 0.122 22. CR ( 1) C 12 / 70. BD*( 1) C 12 - C 13 1.36 11.98 0.114 22. CR ( 1) C 12 / 74. BD*( 1) C 13 - H 16 0.53 11.74 0.071 23. CR ( 1) C 13 / 48. RY*( 2) C 12 5.05 12.06 0.220 23. CR ( 1) C 13 / 50. RY*( 4) C 12 0.55 12.76 0.075 23. CR ( 1) C 13 / 56. RY*( 1) H 15 1.70 11.90 0.127 23. CR ( 1) C 13 / 57. RY*( 1) H 16 1.68 11.92 0.126 23. CR ( 1) C 13 / 64. BD*( 1) C 2 - C 12 0.80 11.65 0.086 23. CR ( 1) C 13 / 70. BD*( 1) C 12 - C 13 1.64 11.97 0.126 23. CR ( 1) C 13 / 72. BD*( 1) C 12 - H 14 0.62 11.73 0.076 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10) 1. BD ( 1) C 1 - C 2 1.97516 -0.76447 66(v),71(v),38(v),49(v) 61(g),64(g),65(v),70(v) 60(g),63(g),59(g),62(g) 2. BD ( 1) C 1 - H 3 1.98116 -0.67407 66(v),63(v),65(v),61(g) 28(v),38(v),60(g) 3. BD ( 1) C 1 - H 4 1.98675 -0.67563 67(v),62(v),28(v),37(v) 61(g),58(g),59(g) 4. BD ( 1) C 1 - C 7 1.98275 -0.81357 65(g),68(v),40(v),64(v) 29(v),59(g),58(g),60(g) 41(v),67(g) 5. BD ( 1) C 2 - H 5 1.98116 -0.67407 71(v),60(v),70(v),64(g) 24(v),49(v),63(g) 6. BD ( 1) C 2 - H 6 1.98675 -0.67563 72(v),59(v),24(v),48(v) 64(g),58(g),62(g) 7. BD ( 1) C 2 - C 12 1.98275 -0.81357 70(g),73(v),51(v),61(v) 25(v),62(g),58(g),63(g) 52(v),72(g) 8. BD ( 1) C 7 - C 8 1.98814 -1.00174 61(g),67(g),24(v),68(g) 69(g) 9. BD ( 2) C 7 - C 8 1.98613 -0.37376 58(v),59(v) 10. BD ( 1) C 7 - H 9 1.98215 -0.69761 69(v),65(g),60(v),40(v) 24(v),68(v) 11. BD ( 1) C 8 - H 10 1.98744 -0.70094 61(v),65(g),36(v) 12. BD ( 1) C 8 - H 11 1.98762 -0.69970 67(v),65(g),37(v),36(v) 13. BD ( 1) C 12 - C 13 1.98814 -1.00174 64(g),72(g),28(v),73(g) 74(g) 14. BD ( 2) C 12 - C 13 1.98613 -0.37376 58(v),62(v) 15. BD ( 1) C 12 - H 14 1.98215 -0.69761 74(v),70(g),63(v),51(v) 28(v),73(v) 16. BD ( 1) C 13 - H 15 1.98744 -0.70094 64(v),70(g),47(v) 17. BD ( 1) C 13 - H 16 1.98762 -0.69970 72(v),70(g),48(v),47(v) 18. CR ( 1) C 1 1.99881 -11.00119 33(v),32(v),30(v),37(v) 36(v),39(v) 19. CR ( 1) C 2 1.99881 -11.00119 35(v),34(v),26(v),48(v) 47(v),50(v) 20. CR ( 1) C 7 1.99856 -10.99696 41(v),25(v),44(v),65(g) 69(v) 21. CR ( 1) C 8 1.99856 -10.98768 37(v),45(v),46(v),65(g) 61(v),67(v),39(v) 22. CR ( 1) C 12 1.99856 -10.99696 52(v),29(v),55(v),70(g) 74(v) 23. CR ( 1) C 13 1.99856 -10.98768 48(v),56(v),57(v),70(g) 64(v),72(v),50(v) 24. RY*( 1) C 1 0.00484 1.28162 25. RY*( 2) C 1 0.00180 1.11020 26. RY*( 3) C 1 0.00032 1.29310 27. RY*( 4) C 1 0.00024 1.98660 28. RY*( 1) C 2 0.00484 1.28162 29. RY*( 2) C 2 0.00180 1.11020 30. RY*( 3) C 2 0.00032 1.29310 31. RY*( 4) C 2 0.00024 1.98660 32. RY*( 1) H 3 0.00162 0.99379 33. RY*( 1) H 4 0.00172 0.99129 34. RY*( 1) H 5 0.00162 0.99379 35. RY*( 1) H 6 0.00172 0.99129 36. RY*( 1) C 7 0.00366 1.40275 37. RY*( 2) C 7 0.00322 1.06876 38. RY*( 3) C 7 0.00174 1.14341 39. RY*( 4) C 7 0.00046 1.76953 40. RY*( 1) C 8 0.00436 1.31829 41. RY*( 2) C 8 0.00136 0.97893 42. RY*( 3) C 8 0.00007 1.03482 43. RY*( 4) C 8 0.00001 1.61251 44. RY*( 1) H 9 0.00110 0.91019 45. RY*( 1) H 10 0.00063 0.91403 46. RY*( 1) H 11 0.00081 0.92831 47. RY*( 1) C 12 0.00366 1.40275 48. RY*( 2) C 12 0.00322 1.06876 49. RY*( 3) C 12 0.00174 1.14341 50. RY*( 4) C 12 0.00046 1.76953 51. RY*( 1) C 13 0.00436 1.31829 52. RY*( 2) C 13 0.00136 0.97893 53. RY*( 3) C 13 0.00007 1.03482 54. RY*( 4) C 13 0.00001 1.61251 55. RY*( 1) H 14 0.00110 0.91019 56. RY*( 1) H 15 0.00063 0.91403 57. RY*( 1) H 16 0.00081 0.92831 58. BD*( 1) C 1 - C 2 0.01753 0.57598 59. BD*( 1) C 1 - H 3 0.01152 0.69687 60. BD*( 1) C 1 - H 4 0.00936 0.71095 61. BD*( 1) C 1 - C 7 0.01621 0.65900 62. BD*( 1) C 2 - H 5 0.01152 0.69687 63. BD*( 1) C 2 - H 6 0.00936 0.71095 64. BD*( 1) C 2 - C 12 0.01621 0.65900 65. BD*( 1) C 7 - C 8 0.01174 0.98628 66. BD*( 2) C 7 - C 8 0.01894 0.23024 67. BD*( 1) C 7 - H 9 0.01390 0.74469 68. BD*( 1) C 8 - H 10 0.00691 0.74867 69. BD*( 1) C 8 - H 11 0.00907 0.74113 70. BD*( 1) C 12 - C 13 0.01174 0.98628 71. BD*( 2) C 12 - C 13 0.01894 0.23024 72. BD*( 1) C 12 - H 14 0.01390 0.74469 73. BD*( 1) C 13 - H 15 0.00691 0.74867 74. BD*( 1) C 13 - H 16 0.00907 0.74113 ------------------------------- Total Lewis 45.73130 ( 99.4159%) Valence non-Lewis 0.21279 ( 0.4626%) Rydberg non-Lewis 0.05590 ( 0.1215%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-UNK|SP|RHF|3-21G|C6H10|PCUSER|23-Mar-2011|0||# hf/3-21g geom= connectivity pop=(nbo,full) gfprint||Title Card Required||0,1|C|C,1,1. 55270141|H,1,1.08681951,2,108.76302996|H,1,1.08360645,2,109.00001096,3 ,117.16763953,0|H,2,1.08681951,1,108.76302996,4,-177.91890841,0|H,2,1. 08360645,1,109.00001096,4,-60.75126888,0|C,1,1.50875594,2,111.36835039 ,6,61.19283089,0|C,7,1.31613342,1,124.74834665,2,-115.11871138,0|H,7,1 .07704115,1,115.54346107,2,63.80362537,0|H,8,1.07336798,7,121.85440897 ,1,179.12779387,0|H,8,1.07459502,7,121.80848551,1,-1.11019969,0|C,2,1. 50875594,1,111.36835039,7,-176.86306935,0|C,12,1.31613342,2,124.748346 65,1,-115.11871138,0|H,12,1.07704115,2,115.54346107,1,63.80362537,0|H, 13,1.07336798,12,121.85440897,2,179.12779387,0|H,13,1.07459502,12,121. 80848551,2,-1.11019969,0||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6 925977|RMSD=4.953e-005|Thermal=0.|Dipole=0.0683189,0.0434514,0.|PG=C02 [X(C6H10)]||@ A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 22:56:20 2011.