Entering Link 1 = C:\G03W\l1.exe PID= 5084. 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 5 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 1.55326 B2 1.08671 B3 1.08362 B4 1.08436 B5 1.08717 B6 1.50923 B7 1.31647 B8 1.07726 B9 1.07345 B10 1.07446 B11 1.50843 B12 1.3163 B13 1.07507 B14 1.07348 B15 1.0748 A1 108.4558 A2 109.18521 A3 109.31706 A4 108.63904 A5 111.86489 A6 125.02909 A7 115.29802 A8 121.84409 A9 121.78007 A10 111.7735 A11 124.53273 A12 115.54772 A13 121.77714 A14 121.96051 D1 117.30989 D2 67.04637 D3 -175.87893 D4 -170.59762 D5 -117.18819 D6 62.4788 D7 179.85414 D8 -0.32674 D9 67.69917 D10 120.82218 D11 -58.23319 D12 -179.42952 D13 0.64932 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 1.553263 3 1 0 1.030814 0.000000 -0.344022 4 1 0 -0.469557 -0.909365 -0.356103 5 1 0 0.654160 -0.786919 1.911964 6 1 0 0.405633 0.946922 1.900727 7 6 0 -0.707392 1.208905 -0.562066 8 6 0 -1.796546 1.171574 -1.300606 9 1 0 -0.262321 2.158519 -0.315842 10 1 0 -2.259548 2.065766 -1.672554 11 1 0 -2.268668 0.243640 -1.566136 12 6 0 -1.387068 -0.195761 2.112797 13 6 0 -1.739006 -1.185878 2.905552 14 1 0 -2.116209 0.534163 1.810561 15 1 0 -2.743059 -1.287548 3.271484 16 1 0 -1.038570 -1.936437 3.223750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553263 0.000000 3 H 1.086705 2.159228 0.000000 4 H 1.083623 2.166359 1.754482 0.000000 5 H 2.168588 1.084359 2.418798 2.534140 0.000000 6 H 2.161935 1.087166 2.515235 3.050417 1.751599 7 C 1.509229 2.537020 2.128463 2.141507 3.458029 8 C 2.508334 3.569976 3.206494 2.642592 4.490241 9 H 2.197219 2.867328 2.516386 3.075140 3.805084 10 H 3.488608 4.447342 4.105956 3.713289 5.429206 11 H 2.767489 3.864824 3.526968 2.455687 4.658557 12 C 2.534993 1.508429 3.452598 2.728833 2.134576 13 C 3.587852 2.501826 4.431471 3.510891 2.621760 14 H 2.835808 2.197697 3.851144 3.080531 3.070910 15 H 4.459233 3.483452 5.382544 4.297816 3.693240 16 H 3.901407 2.760243 4.556438 3.767493 2.430536 6 7 8 9 10 6 H 0.000000 7 C 2.715291 0.000000 8 C 3.892119 1.316469 0.000000 9 H 2.612911 1.077257 2.073081 0.000000 10 H 4.596014 2.092029 1.073450 2.416234 0.000000 11 H 4.434594 2.092241 1.074461 3.042273 1.825254 12 C 2.136463 3.096762 3.699810 3.564544 4.494954 13 C 3.187159 4.338616 4.822101 4.872676 5.639434 14 H 2.556988 2.840669 3.191839 3.255307 3.807683 15 H 4.097084 5.007227 5.277042 5.558628 5.993498 16 H 3.485666 4.933078 5.541124 5.468083 6.440669 11 12 13 14 15 11 H 0.000000 12 C 3.808522 0.000000 13 C 4.724411 1.316303 0.000000 14 H 3.392599 1.075073 2.073603 0.000000 15 H 5.096288 2.091236 1.073483 2.417823 0.000000 16 H 5.404525 2.094187 1.074802 3.043398 1.824451 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 0.659610 0.916390 0.482237 2 6 0 -0.702748 0.958157 -0.262654 3 1 0 1.009947 1.936335 0.616044 4 1 0 0.515133 0.482675 1.464712 5 1 0 -1.362669 1.659600 0.235659 6 1 0 -0.535755 1.325970 -1.271989 7 6 0 1.697100 0.135596 -0.287014 8 6 0 2.275677 -0.969873 0.132840 9 1 0 1.956036 0.539931 -1.251352 10 1 0 3.007506 -1.486085 -0.458977 11 1 0 2.042762 -1.402801 1.088241 12 6 0 -1.352479 -0.402069 -0.317360 13 6 0 -2.537667 -0.683489 0.181423 14 1 0 -0.772862 -1.174057 -0.790500 15 1 0 -2.954558 -1.671131 0.125463 16 1 0 -3.142501 0.061282 0.665873 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0070599 1.9303743 1.6597112 Standard basis: 3-21G (6D, 7F) AO basis set: Atom C1 Shell 1 S 3 bf 1 - 1 1.246482433309 1.731726309695 0.911295914592 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 1.246482433309 1.731726309695 0.911295914592 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 1.246482433309 1.731726309695 0.911295914592 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 4 S 3 bf 10 - 10 -1.328001099290 1.810654817359 -0.496344038773 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 -1.328001099290 1.810654817359 -0.496344038773 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 -1.328001099290 1.810654817359 -0.496344038773 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H3 Shell 7 S 2 bf 19 - 19 1.908523467202 3.659142966884 1.164154838153 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H3 Shell 8 S 1 bf 20 - 20 1.908523467202 3.659142966884 1.164154838153 0.1831915800D+00 0.1000000000D+01 Atom H4 Shell 9 S 2 bf 21 - 21 0.973460467638 0.912123412136 2.767904457136 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H4 Shell 10 S 1 bf 22 - 22 0.973460467638 0.912123412136 2.767904457136 0.1831915800D+00 0.1000000000D+01 Atom H5 Shell 11 S 2 bf 23 - 23 -2.575071017757 3.136189848706 0.445331310019 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 12 S 1 bf 24 - 24 -2.575071017757 3.136189848706 0.445331310019 0.1831915800D+00 0.1000000000D+01 Atom H6 Shell 13 S 2 bf 25 - 25 -1.012430062810 2.505720992393 -2.403710651646 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H6 Shell 14 S 1 bf 26 - 26 -1.012430062810 2.505720992393 -2.403710651646 0.1831915800D+00 0.1000000000D+01 Atom C7 Shell 15 S 3 bf 27 - 27 3.207054349852 0.256239694211 -0.542378087275 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 3.207054349852 0.256239694211 -0.542378087275 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 3.207054349852 0.256239694211 -0.542378087275 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 18 S 3 bf 36 - 36 4.300406385573 -1.832794139091 0.251030605625 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 4.300406385573 -1.832794139091 0.251030605625 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 4.300406385573 -1.832794139091 0.251030605625 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H9 Shell 21 S 2 bf 45 - 45 3.696372478796 1.020322427030 -2.364712680298 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H9 Shell 22 S 1 bf 46 - 46 3.696372478796 1.020322427030 -2.364712680298 0.1831915800D+00 0.1000000000D+01 Atom H10 Shell 23 S 2 bf 47 - 47 5.683362733145 -2.808293276930 -0.867341630661 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H10 Shell 24 S 1 bf 48 - 48 5.683362733145 -2.808293276930 -0.867341630661 0.1831915800D+00 0.1000000000D+01 Atom H11 Shell 25 S 2 bf 49 - 49 3.860260818981 -2.650909809940 2.056476706784 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H11 Shell 26 S 1 bf 50 - 50 3.860260818981 -2.650909809940 2.056476706784 0.1831915800D+00 0.1000000000D+01 Atom C12 Shell 27 S 3 bf 51 - 51 -2.555814816760 -0.759799758013 -0.599723845972 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 -2.555814816760 -0.759799758013 -0.599723845972 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 -2.555814816760 -0.759799758013 -0.599723845972 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 30 S 3 bf 60 - 60 -4.795495561364 -1.291606600894 0.342839351710 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 -4.795495561364 -1.291606600894 0.342839351710 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 -4.795495561364 -1.291606600894 0.342839351710 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H14 Shell 33 S 2 bf 69 - 69 -1.460497471176 -2.218645520770 -1.493829139214 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H14 Shell 34 S 1 bf 70 - 70 -1.460497471176 -2.218645520770 -1.493829139214 0.1831915800D+00 0.1000000000D+01 Atom H15 Shell 35 S 2 bf 71 - 71 -5.583305427923 -3.157979464665 0.237089949888 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H15 Shell 36 S 1 bf 72 - 72 -5.583305427923 -3.157979464665 0.237089949888 0.1831915800D+00 0.1000000000D+01 Atom H16 Shell 37 S 2 bf 73 - 73 -5.938466134022 0.115806485558 1.258317440397 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H16 Shell 38 S 1 bf 74 - 74 -5.938466134022 0.115806485558 1.258317440397 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 217.6666366391 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) = -231.692661108 A.U. after 6 cycles Convg = 0.6285D-05 -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 -- -11.17366 -11.16855 -11.16827 -11.16786 -11.15872 Alpha occ. eigenvalues -- -11.15413 -1.09978 -1.04996 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74786 -0.65286 -0.63721 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54805 -0.52247 -0.50762 -0.47400 Alpha occ. eigenvalues -- -0.46480 -0.36992 -0.35246 Alpha virt. eigenvalues -- 0.18421 0.19627 0.29150 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35807 0.36383 0.37590 Alpha virt. eigenvalues -- 0.38114 0.38940 0.43551 0.50525 0.52538 Alpha virt. eigenvalues -- 0.59831 0.60600 0.86676 0.87427 0.94275 Alpha virt. eigenvalues -- 0.95008 0.96969 1.01303 1.02701 1.04079 Alpha virt. eigenvalues -- 1.08680 1.10363 1.11572 1.11996 1.14071 Alpha virt. eigenvalues -- 1.17222 1.19476 1.29575 1.31552 1.34794 Alpha virt. eigenvalues -- 1.34971 1.38372 1.40005 1.40320 1.43620 Alpha virt. eigenvalues -- 1.44694 1.53741 1.59660 1.63877 1.66022 Alpha virt. eigenvalues -- 1.73924 1.77062 2.01318 2.08155 2.33010 Alpha virt. eigenvalues -- 2.48422 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -11.17366 -11.16855 -11.16827 -11.16786 -11.15872 1 1 C 1S -0.01374 0.91309 0.00920 0.37673 0.01394 2 2S -0.00260 0.09788 -0.00040 0.03764 0.00068 3 2PX 0.00001 -0.00043 -0.00100 0.00058 -0.00046 4 2PY 0.00027 -0.00036 -0.00016 0.00086 0.00059 5 2PZ -0.00023 -0.00057 -0.00048 0.00014 0.00014 6 3S 0.01535 -0.09190 0.01637 -0.02633 -0.00006 7 3PX 0.01003 0.00203 -0.01001 -0.00553 0.00060 8 3PY -0.00891 0.00416 0.00015 -0.00228 -0.00020 9 3PZ -0.00053 0.00905 -0.00271 -0.00175 -0.00134 10 2 C 1S -0.04107 -0.10916 0.95174 0.23797 -0.00199 11 2S -0.00621 -0.01298 0.10125 0.02345 -0.00003 12 2PX -0.00107 0.00063 0.00031 0.00052 -0.00008 13 2PY 0.00069 0.00002 -0.00029 -0.00003 -0.00009 14 2PZ 0.00021 0.00037 0.00011 -0.00011 0.00000 15 3S 0.00783 0.02317 -0.09485 -0.00333 -0.00093 16 3PX 0.00444 0.01484 0.00139 -0.00550 0.00083 17 3PY -0.00106 0.00324 0.00978 -0.00469 0.00046 18 3PZ -0.00045 0.00419 -0.00239 0.00249 -0.00006 19 3 H 1S -0.00084 0.00118 -0.00081 0.00012 -0.00003 20 2S 0.00230 0.01258 -0.00031 0.00817 0.00048 21 4 H 1S -0.00122 0.00129 -0.00116 -0.00105 -0.00013 22 2S -0.00201 0.01248 -0.00034 0.00702 0.00067 23 5 H 1S -0.00019 -0.00058 0.00112 -0.00123 0.00010 24 2S 0.00171 -0.00101 0.01435 0.00187 0.00014 25 6 H 1S -0.00056 -0.00097 0.00119 -0.00106 -0.00011 26 2S -0.00193 -0.00282 0.01328 0.00619 0.00039 27 7 C 1S 0.98619 0.00884 0.03997 0.01269 -0.00614 28 2S 0.09900 -0.00062 0.00225 0.00058 -0.00462 29 2PX -0.00061 -0.00008 0.00089 0.00036 -0.00116 30 2PY -0.00044 0.00002 -0.00059 -0.00027 0.00229 31 2PZ 0.00068 -0.00025 0.00018 -0.00017 -0.00106 32 3S -0.08026 0.01697 0.00045 0.00464 0.02658 33 3PX 0.00217 -0.01299 -0.00276 -0.00338 0.00713 34 3PY 0.00717 0.00940 0.00320 0.00403 -0.01345 35 3PZ -0.01100 0.00785 -0.00104 0.00249 0.00542 36 8 C 1S 0.00573 -0.01441 0.00114 -0.00175 0.98665 37 2S -0.00371 -0.00250 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H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 12 C 1S 2.03842 52 2S 0.01931 0.11963 53 2PX 0.00000 0.00000 0.31094 54 2PY 0.00000 0.00000 0.00000 0.28895 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.23088 56 3S -0.07115 0.17494 0.00000 0.00000 0.00000 57 3PX 0.00000 0.00000 0.11101 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.12518 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.12485 60 13 C 1S 0.00000 -0.00027 -0.00147 -0.00007 -0.00026 61 2S -0.00029 0.00392 0.01518 0.00067 0.00277 62 2PX -0.00145 0.01464 0.03552 0.00451 0.01963 63 2PY -0.00009 0.00089 0.00475 0.00120 -0.00043 64 2PZ -0.00025 0.00262 0.01953 -0.00046 0.00264 65 3S 0.00259 0.00780 0.02908 0.00178 0.00511 66 3PX 0.00074 0.01253 0.00804 0.00409 0.01799 67 3PY 0.00040 0.00035 0.00315 -0.00546 -0.00161 68 3PZ -0.00009 0.00267 0.01833 -0.00140 0.02349 69 14 H 1S -0.00129 0.01193 0.01868 0.03191 0.01233 70 2S 0.00039 0.00609 0.01104 0.01903 0.00744 71 15 H 1S 0.00000 -0.00003 -0.00011 -0.00005 -0.00001 72 2S 0.00028 -0.00176 -0.00338 -0.00129 -0.00034 73 16 H 1S 0.00000 -0.00003 -0.00014 0.00000 -0.00004 74 2S 0.00015 -0.00145 -0.00408 -0.00018 -0.00117 56 57 58 59 60 56 3S 0.67898 57 3PX 0.00000 0.17138 58 3PY 0.00000 0.00000 0.22662 59 3PZ 0.00000 0.00000 0.00000 0.25668 60 13 C 1S 0.00159 0.00037 0.00026 -0.00007 2.03585 61 2S 0.01187 0.01647 -0.00043 0.00362 0.01844 62 2PX 0.03759 0.01024 0.00173 0.02041 0.00000 63 2PY 0.00236 0.00376 -0.00314 -0.00133 0.00000 64 2PZ 0.00618 0.01959 -0.00160 0.02246 0.00000 65 3S -0.03970 0.01994 -0.00052 0.00481 -0.06635 66 3PX 0.03031 -0.00022 0.00384 0.03174 0.00000 67 3PY 0.00025 0.00416 -0.03265 -0.00406 0.00000 68 3PZ 0.00531 0.03170 -0.00375 0.08846 0.00000 69 14 H 1S 0.06232 0.02603 0.04952 0.01801 0.00000 70 2S 0.03717 0.02362 0.04457 0.01616 0.00021 71 15 H 1S -0.00340 -0.00314 -0.00396 -0.00007 -0.00129 72 2S -0.01481 -0.01028 -0.00877 -0.00066 0.00068 73 16 H 1S -0.00286 -0.00527 -0.00115 -0.00204 -0.00128 74 2S -0.01061 -0.01633 -0.00345 -0.00618 0.00055 61 62 63 64 65 61 2S 0.12014 62 2PX 0.00000 0.30556 63 2PY 0.00000 0.00000 0.28710 64 2PZ 0.00000 0.00000 0.00000 0.23760 65 3S 0.17011 0.00000 0.00000 0.00000 0.62592 66 3PX 0.00000 0.09868 0.00000 0.00000 0.00000 67 3PY 0.00000 0.00000 0.13014 0.00000 0.00000 68 3PZ 0.00000 0.00000 0.00000 0.12779 0.00000 69 14 H 1S -0.00004 -0.00015 0.00000 -0.00004 -0.00255 70 2S -0.00158 -0.00342 -0.00014 -0.00098 -0.00781 71 15 H 1S 0.01206 0.00951 0.05307 0.00017 0.06305 72 2S 0.00673 0.00712 0.03394 0.00005 0.04651 73 16 H 1S 0.01187 0.01972 0.02989 0.01265 0.06318 74 2S 0.00691 0.01375 0.01882 0.00852 0.04781 66 67 68 69 70 66 3PX 0.13420 67 3PY 0.00000 0.22917 68 3PZ 0.00000 0.00000 0.26253 69 14 H 1S -0.00355 -0.00134 -0.00159 0.18531 70 2S -0.00869 -0.00333 -0.00397 0.07989 0.09676 71 15 H 1S 0.00874 0.07520 0.00055 0.00000 -0.00045 72 2S 0.00897 0.07121 0.00050 -0.00036 -0.00113 73 16 H 1S 0.02064 0.04758 0.01603 0.00000 0.00013 74 2S 0.02015 0.04713 0.01588 0.00016 0.00191 71 72 73 74 71 15 H 1S 0.18604 72 2S 0.08685 0.10810 73 16 H 1S -0.00017 -0.00436 0.18552 74 2S -0.00464 -0.01280 0.08797 0.11110 Gross orbital populations: 1 1 1 C 1S 1.98937 2 2S 0.34537 3 2PX 0.52367 4 2PY 0.55092 5 2PZ 0.54033 6 3S 1.13553 7 3PX 0.35285 8 3PY 0.52048 9 3PZ 0.49541 10 2 C 1S 1.98937 11 2S 0.34524 12 2PX 0.53164 13 2PY 0.53891 14 2PZ 0.54402 15 3S 1.13612 16 3PX 0.40747 17 3PY 0.42742 18 3PZ 0.53856 19 3 H 1S 0.47053 20 2S 0.30652 21 4 H 1S 0.47193 22 2S 0.30375 23 5 H 1S 0.47311 24 2S 0.30819 25 6 H 1S 0.46994 26 2S 0.31174 27 7 C 1S 1.98806 28 2S 0.39438 29 2PX 0.48804 30 2PY 0.56534 31 2PZ 0.53855 32 3S 0.91244 33 3PX 0.44157 34 3PY 0.37103 35 3PZ 0.51086 36 8 C 1S 1.98722 37 2S 0.39638 38 2PX 0.49577 39 2PY 0.56377 40 2PZ 0.54174 41 3S 0.95069 42 3PX 0.53591 43 3PY 0.39807 44 3PZ 0.54892 45 9 H 1S 0.47840 46 2S 0.30198 47 10 H 1S 0.47796 48 2S 0.31191 49 11 H 1S 0.47689 50 2S 0.31469 51 12 C 1S 1.98803 52 2S 0.39518 53 2PX 0.59465 54 2PY 0.55578 55 2PZ 0.44264 56 3S 0.90955 57 3PX 0.35993 58 3PY 0.41770 59 3PZ 0.54038 60 13 C 1S 1.98720 61 2S 0.39591 62 2PX 0.58800 63 2PY 0.55798 64 2PZ 0.45580 65 3S 0.94886 66 3PX 0.36705 67 3PY 0.54406 68 3PZ 0.57692 69 14 H 1S 0.47753 70 2S 0.28790 71 15 H 1S 0.47804 72 2S 0.31349 73 16 H 1S 0.47749 74 2S 0.32096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.456046 0.248813 0.386861 0.388741 -0.037510 -0.048715 2 C 0.248813 5.462689 -0.044829 -0.041347 0.393979 0.383747 3 H 0.386861 -0.044829 0.503791 -0.021916 -0.002195 -0.000458 4 H 0.388741 -0.041347 -0.021916 0.489346 -0.000744 0.003157 5 H -0.037510 0.393979 -0.002195 -0.000744 0.491620 -0.023281 6 H -0.048715 0.383747 -0.000458 0.003157 -0.023281 0.514246 7 C 0.270139 -0.091479 -0.048682 -0.048841 0.003525 -0.001456 8 C -0.078903 0.000614 0.001060 0.001849 -0.000048 0.000181 9 H -0.040630 0.000039 -0.000656 0.002208 -0.000037 0.001978 10 H 0.002579 -0.000071 -0.000063 0.000054 0.000001 0.000000 11 H -0.001785 0.000001 0.000054 0.002246 0.000000 0.000006 12 C -0.090463 0.265659 0.004085 -0.000316 -0.050603 -0.048362 13 C 0.000538 -0.080367 -0.000026 0.000864 0.001973 0.000666 14 H -0.001724 -0.039531 0.000020 0.000339 0.002172 -0.000049 15 H -0.000070 0.002671 0.000001 -0.000011 0.000058 -0.000066 16 H 0.000013 -0.001839 -0.000001 0.000046 0.002396 0.000083 7 8 9 10 11 12 1 C 0.270139 -0.078903 -0.040630 0.002579 -0.001785 -0.090463 2 C -0.091479 0.000614 0.000039 -0.000071 0.000001 0.265659 3 H -0.048682 0.001060 -0.000656 -0.000063 0.000054 0.004085 4 H -0.048841 0.001849 0.002208 0.000054 0.002246 -0.000316 5 H 0.003525 -0.000048 -0.000037 0.000001 0.000000 -0.050603 6 H -0.001456 0.000181 0.001978 0.000000 0.000006 -0.048362 7 C 5.289076 0.541946 0.397741 -0.051593 -0.054394 -0.000167 8 C 0.541946 5.195520 -0.041047 0.396015 0.399434 0.000110 9 H 0.397741 -0.041047 0.460353 -0.002095 0.002298 0.000154 10 H -0.051593 0.396015 -0.002095 0.466371 -0.021363 0.000002 11 H -0.054394 0.399434 0.002298 -0.021363 0.464969 0.000067 12 C -0.000167 0.000110 0.000154 0.000002 0.000067 5.290769 13 C 0.000198 0.000054 0.000000 0.000000 0.000004 0.544551 14 H 0.004257 0.001675 0.000078 0.000035 0.000050 0.394976 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051783 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054831 13 14 15 16 1 C 0.000538 -0.001724 -0.000070 0.000013 2 C -0.080367 -0.039531 0.002671 -0.001839 3 H -0.000026 0.000020 0.000001 -0.000001 4 H 0.000864 0.000339 -0.000011 0.000046 5 H 0.001973 0.002172 0.000058 0.002396 6 H 0.000666 -0.000049 -0.000066 0.000083 7 C 0.000198 0.004257 0.000001 -0.000001 8 C 0.000054 0.001675 0.000000 0.000000 9 H 0.000000 0.000078 0.000000 0.000000 10 H 0.000000 0.000035 0.000000 0.000000 11 H 0.000004 0.000050 0.000000 0.000000 12 C 0.544551 0.394976 -0.051783 -0.054831 13 C 5.195687 -0.038962 0.396789 0.399812 14 H -0.038962 0.441842 -0.001940 0.002189 15 H 0.396789 -0.001940 0.467850 -0.021965 16 H 0.399812 0.002189 -0.021965 0.472546 Mulliken atomic charges: 1 1 C -0.453929 2 C -0.458751 3 H 0.222953 4 H 0.224325 5 H 0.218696 6 H 0.218322 7 C -0.210271 8 C -0.418460 9 H 0.219616 10 H 0.210127 11 H 0.208413 12 C -0.203847 13 C -0.421782 14 H 0.234573 15 H 0.208464 16 H 0.201553 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006651 2 C -0.021733 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.009345 8 C 0.000079 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.030726 13 C -0.011766 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 771.9923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2973 Z= -0.0517 Tot= 0.3410 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0525 YY= -37.4368 ZZ= -39.2189 XY= -0.8884 XZ= -2.1035 YZ= -0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1498 YY= 1.4659 ZZ= -0.3161 XY= -0.8884 XZ= -2.1035 YZ= -0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7443 YYY= -0.4726 ZZZ= -0.0859 XYY= -0.1301 XXY= -4.9206 XXZ= 1.0497 XZZ= 4.0022 YZZ= 0.8158 YYZ= 0.1337 XYZ= -1.8105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7918 YYYY= -212.9044 ZZZZ= -90.0121 XXXY= -11.2054 XXXZ= -30.3110 YYYX= 2.8061 YYYZ= 1.4214 ZZZX= -2.5854 ZZZY= -2.9690 XXYY= -148.5209 XXZZ= -145.8642 YYZZ= -50.9618 XXYZ= 1.2989 YYXZ= 0.0215 ZZXY= -3.3483 N-N= 2.176666366391D+02 E-N=-9.735501229262D+02 KE= 2.312811492043D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -11.17366 15.87300 2 (A)--O -11.16855 15.88056 3 (A)--O -11.16827 15.88066 4 (A)--O -11.16786 15.87225 5 (A)--O -11.15872 15.86926 6 (A)--O -11.15413 15.86926 7 (A)--O -1.09978 1.39216 8 (A)--O -1.04996 1.53766 9 (A)--O -0.97708 1.49506 10 (A)--O -0.86554 1.42046 11 (A)--O -0.76630 1.21489 12 (A)--O -0.74786 1.16180 13 (A)--O -0.65286 0.99250 14 (A)--O -0.63721 1.03352 15 (A)--O -0.60048 1.12960 16 (A)--O -0.59746 1.08876 17 (A)--O -0.54805 1.12088 18 (A)--O -0.52247 1.16794 19 (A)--O -0.50762 1.16757 20 (A)--O -0.47400 1.16806 21 (A)--O -0.46480 1.21070 22 (A)--O -0.36992 1.02337 23 (A)--O -0.35246 1.07066 24 (A)--V 0.18421 1.16476 25 (A)--V 0.19627 1.14496 26 (A)--V 0.29150 0.93785 27 (A)--V 0.30100 0.90335 28 (A)--V 0.30627 0.95192 29 (A)--V 0.30956 0.88911 30 (A)--V 0.33292 1.06357 31 (A)--V 0.35807 0.99679 32 (A)--V 0.36383 1.04916 33 (A)--V 0.37590 1.04411 34 (A)--V 0.38114 1.28289 35 (A)--V 0.38940 1.25427 36 (A)--V 0.43551 1.55701 37 (A)--V 0.50525 1.47541 38 (A)--V 0.52538 1.49672 39 (A)--V 0.59831 1.33624 40 (A)--V 0.60600 1.37484 41 (A)--V 0.86676 1.99930 42 (A)--V 0.87427 2.09287 43 (A)--V 0.94275 2.02152 44 (A)--V 0.95008 1.99390 45 (A)--V 0.96969 2.51489 46 (A)--V 1.01303 2.74448 47 (A)--V 1.02701 2.89350 48 (A)--V 1.04079 2.74300 49 (A)--V 1.08680 2.70565 50 (A)--V 1.10363 2.72193 51 (A)--V 1.11572 2.72638 52 (A)--V 1.11996 2.55362 53 (A)--V 1.14071 2.57538 54 (A)--V 1.17222 2.64168 55 (A)--V 1.19476 2.91206 56 (A)--V 1.29575 3.22448 57 (A)--V 1.31552 3.13375 58 (A)--V 1.34794 3.17080 59 (A)--V 1.34971 3.17705 60 (A)--V 1.38372 3.10440 61 (A)--V 1.40005 3.19789 62 (A)--V 1.40320 3.37456 63 (A)--V 1.43620 3.17957 64 (A)--V 1.44694 3.20915 65 (A)--V 1.53741 2.71537 66 (A)--V 1.59660 2.66649 67 (A)--V 1.63877 2.75401 68 (A)--V 1.66022 2.89773 69 (A)--V 1.73924 2.87856 70 (A)--V 1.77062 3.04899 71 (A)--V 2.01318 3.41246 72 (A)--V 2.08155 3.36236 73 (A)--V 2.33010 3.44811 74 (A)--V 2.48422 3.44249 Total kinetic energy from orbitals= 2.312811492043D+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 -11.00214 2 C 1 S Val( 2S) 1.02947 -0.25844 3 C 1 S Ryd( 3S) 0.00046 2.25531 4 C 1 px Val( 2p) 1.04887 -0.05307 5 C 1 px Ryd( 3p) 0.00144 1.04590 6 C 1 py Val( 2p) 1.21579 -0.08202 7 C 1 py Ryd( 3p) 0.00424 1.21609 8 C 1 pz Val( 2p) 1.17399 -0.07439 9 C 1 pz Ryd( 3p) 0.00253 1.12191 10 C 2 S Cor( 1S) 1.99881 -11.00202 11 C 2 S Val( 2S) 1.02879 -0.25748 12 C 2 S Ryd( 3S) 0.00048 2.25626 13 C 2 px Val( 2p) 1.09751 -0.06250 14 C 2 px Ryd( 3p) 0.00368 1.12867 15 C 2 py Val( 2p) 1.12767 -0.06674 16 C 2 py Ryd( 3p) 0.00207 1.07141 17 C 2 pz Val( 2p) 1.21358 -0.07941 18 C 2 pz Ryd( 3p) 0.00240 1.17612 19 H 3 S Val( 1S) 0.75750 0.17204 20 H 3 S Ryd( 2S) 0.00139 0.98924 21 H 4 S Val( 1S) 0.75996 0.17832 22 H 4 S Ryd( 2S) 0.00170 0.99502 23 H 5 S Val( 1S) 0.76255 0.17547 24 H 5 S Ryd( 2S) 0.00138 0.99284 25 H 6 S Val( 1S) 0.76196 0.16611 26 H 6 S Ryd( 2S) 0.00163 0.99937 27 C 7 S Cor( 1S) 1.99856 -10.99813 28 C 7 S Val( 2S) 0.95679 -0.18499 29 C 7 S Ryd( 3S) 0.00148 1.82376 30 C 7 px Val( 2p) 1.02082 -0.04258 31 C 7 px Ryd( 3p) 0.00456 1.14255 32 C 7 py Val( 2p) 1.08191 -0.05128 33 C 7 py Ryd( 3p) 0.00461 1.08049 34 C 7 pz Val( 2p) 1.14543 -0.03857 35 C 7 pz Ryd( 3p) 0.00353 1.34861 36 C 8 S Cor( 1S) 1.99854 -10.98845 37 C 8 S Val( 2S) 1.02399 -0.20057 38 C 8 S Ryd( 3S) 0.00135 1.71399 39 C 8 px Val( 2p) 1.10588 -0.05521 40 C 8 px Ryd( 3p) 0.00356 1.08419 41 C 8 py Val( 2p) 1.11350 -0.05246 42 C 8 py Ryd( 3p) 0.00429 0.94050 43 C 8 pz Val( 2p) 1.17897 -0.03836 44 C 8 pz Ryd( 3p) 0.00403 1.22267 45 H 9 S Val( 1S) 0.77690 0.18014 46 H 9 S Ryd( 2S) 0.00112 0.91072 47 H 10 S Val( 1S) 0.78379 0.17502 48 H 10 S Ryd( 2S) 0.00064 0.91296 49 H 11 S Val( 1S) 0.78811 0.17059 50 H 11 S Ryd( 2S) 0.00081 0.92825 51 C 12 S Cor( 1S) 1.99855 -10.99217 52 C 12 S Val( 2S) 0.95524 -0.17678 53 C 12 S Ryd( 3S) 0.00143 1.81839 54 C 12 px Val( 2p) 1.11834 -0.04722 55 C 12 px Ryd( 3p) 0.00540 1.14406 56 C 12 py Val( 2p) 1.10354 -0.01711 57 C 12 py Ryd( 3p) 0.00419 1.31143 58 C 12 pz Val( 2p) 1.02117 -0.04903 59 C 12 pz Ryd( 3p) 0.00321 1.12062 60 C 13 S Cor( 1S) 1.99855 -10.98415 61 C 13 S Val( 2S) 1.02307 -0.19572 62 C 13 S Ryd( 3S) 0.00134 1.71776 63 C 13 px Val( 2p) 1.12978 -0.04513 64 C 13 px Ryd( 3p) 0.00445 0.93680 65 C 13 py Val( 2p) 1.20788 -0.02797 66 C 13 py Ryd( 3p) 0.00459 1.28759 67 C 13 pz Val( 2p) 1.06631 -0.06139 68 C 13 pz Ryd( 3p) 0.00280 1.03058 69 H 14 S Val( 1S) 0.76842 0.19672 70 H 14 S Ryd( 2S) 0.00139 0.93346 71 H 15 S Val( 1S) 0.78462 0.17853 72 H 15 S Ryd( 2S) 0.00064 0.91742 73 H 16 S Val( 1S) 0.79243 0.16966 74 H 16 S Ryd( 2S) 0.00082 0.93261 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 -0.47560 1.99881 4.46812 0.00867 6.47560 C 2 -0.47499 1.99881 4.46756 0.00862 6.47499 H 3 0.24112 0.00000 0.75750 0.00139 0.75888 H 4 0.23834 0.00000 0.75996 0.00170 0.76166 H 5 0.23607 0.00000 0.76255 0.00138 0.76393 H 6 0.23641 0.00000 0.76196 0.00163 0.76359 C 7 -0.21768 1.99856 4.20495 0.01417 6.21768 C 8 -0.43412 1.99854 4.42235 0.01323 6.43412 H 9 0.22198 0.00000 0.77690 0.00112 0.77802 H 10 0.21557 0.00000 0.78379 0.00064 0.78443 H 11 0.21108 0.00000 0.78811 0.00081 0.78892 C 12 -0.21106 1.99855 4.19828 0.01423 6.21106 C 13 -0.43876 1.99855 4.42703 0.01317 6.43876 H 14 0.23019 0.00000 0.76842 0.00139 0.76981 H 15 0.21474 0.00000 0.78462 0.00064 0.78526 H 16 0.20675 0.00000 0.79243 0.00082 0.79325 ======================================================================= * Total * 0.00000 11.99183 33.92455 0.08361 46.00000 Natural Population -------------------------------------------------------- Core 11.99183 ( 99.9319% of 12) Valence 33.92455 ( 99.7781% of 34) Natural Minimal Basis 45.91639 ( 99.8182% of 46) Natural Rydberg Basis 0.08361 ( 0.1818% 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( 0.96)2p( 3.25)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( 0.96)2p( 3.24)3p( 0.01) C 13 [core]2S( 1.02)2p( 3.40)3p( 0.01) H 14 1S( 0.77) 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 45.73054 0.26946 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 11.99186 ( 99.932% of 12) Valence Lewis 33.73868 ( 99.231% of 34) ================== ============================ Total Lewis 45.73054 ( 99.414% of 46) ----------------------------------------------------- Valence non-Lewis 0.21387 ( 0.465% of 46) Rydberg non-Lewis 0.05559 ( 0.121% of 46) ================== ============================ Total non-Lewis 0.26946 ( 0.586% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97584) BD ( 1) C 1 - C 2 ( 50.01%) 0.7072* C 1 s( 25.31%)p 2.95( 74.69%) 0.0005 0.5031 0.0041 -0.7522 -0.0091 0.0130 0.0118 -0.4249 0.0106 ( 49.99%) 0.7070* C 2 s( 25.33%)p 2.95( 74.67%) 0.0005 0.5032 0.0041 0.7567 0.0002 -0.0365 0.0204 0.4151 0.0068 2. (1.97932) BD ( 1) C 1 - H 3 ( 62.05%) 0.7877* C 1 s( 23.96%)p 3.17( 76.04%) 0.0000 0.4895 -0.0063 0.2835 -0.0016 0.8179 -0.0107 0.1027 0.0182 ( 37.95%) 0.6160* H 3 s(100.00%) 1.0000 0.0009 3. (1.98699) BD ( 1) C 1 - H 4 ( 62.05%) 0.7877* C 1 s( 24.47%)p 3.09( 75.53%) -0.0001 0.4947 -0.0049 -0.1184 0.0038 -0.3533 0.0192 0.7849 -0.0005 ( 37.95%) 0.6161* H 4 s(100.00%) 1.0000 0.0014 4. (1.98392) BD ( 1) C 1 - C 7 ( 50.20%) 0.7085* C 1 s( 26.24%)p 2.81( 73.76%) 0.0003 0.5121 0.0096 0.5824 0.0203 -0.4531 0.0008 -0.4390 -0.0005 ( 49.80%) 0.7057* C 7 s( 31.82%)p 2.14( 68.18%) 0.0001 0.5640 -0.0045 -0.5645 0.0006 0.4216 0.0156 0.4303 -0.0060 5. (1.98622) BD ( 1) C 2 - H 5 ( 61.86%) 0.7865* C 2 s( 24.43%)p 3.09( 75.57%) -0.0001 0.4942 -0.0051 -0.5252 0.0080 0.5597 0.0035 0.4077 -0.0171 ( 38.14%) 0.6176* H 5 s(100.00%) 1.0000 0.0008 6. (1.98076) BD ( 1) C 2 - H 6 ( 61.91%) 0.7868* C 2 s( 23.79%)p 3.20( 76.21%) 0.0000 0.4877 -0.0062 0.1349 -0.0149 0.2882 0.0123 -0.8126 0.0082 ( 38.09%) 0.6172* H 6 s(100.00%) 1.0000 0.0014 7. (1.98373) BD ( 1) C 2 - C 12 ( 50.50%) 0.7106* C 2 s( 26.44%)p 2.78( 73.56%) 0.0003 0.5141 0.0095 -0.3642 -0.0140 -0.7759 -0.0075 -0.0272 -0.0096 ( 49.50%) 0.7036* C 12 s( 31.42%)p 2.18( 68.58%) 0.0001 0.5605 -0.0033 0.3475 0.0106 0.7511 0.0004 0.0272 -0.0105 8. (1.98817) BD ( 1) C 7 - C 8 ( 50.88%) 0.7133* C 7 s( 39.15%)p 1.55( 60.85%) 0.0001 0.6254 0.0214 0.2915 0.0327 -0.6829 -0.0396 0.2334 0.0013 ( 49.12%) 0.7009* C 8 s( 38.95%)p 1.57( 61.05%) 0.0002 0.6235 0.0275 -0.3858 -0.0210 0.6206 0.0488 -0.2707 -0.0185 9. (1.98514) BD ( 2) C 7 - C 8 ( 48.70%) 0.6978* C 7 s( 0.14%)p99.99( 99.86%) 0.0000 0.0376 0.0045 0.7446 -0.0301 0.5016 -0.0236 0.4368 -0.0169 ( 51.30%) 0.7163* C 8 s( 0.13%)p99.99( 99.87%) 0.0000 0.0362 0.0026 0.7039 -0.0335 0.5789 -0.0208 0.4076 -0.0203 10. (1.98221) BD ( 1) C 7 - H 9 ( 61.24%) 0.7825* C 7 s( 28.89%)p 2.46( 71.11%) -0.0004 0.5372 -0.0156 0.2003 -0.0002 0.3194 -0.0033 -0.7543 0.0094 ( 38.76%) 0.6226* H 9 s(100.00%) 1.0000 0.0013 11. (1.98746) BD ( 1) C 8 - H 10 ( 60.77%) 0.7796* C 8 s( 30.69%)p 2.26( 69.31%) -0.0002 0.5539 -0.0116 0.5671 0.0007 -0.4015 -0.0140 -0.4580 0.0170 ( 39.23%) 0.6263* H 10 s(100.00%) 1.0000 0.0001 12. (1.98757) BD ( 1) C 8 - H 11 ( 60.62%) 0.7786* C 8 s( 30.31%)p 2.30( 69.69%) -0.0003 0.5504 -0.0119 -0.1790 0.0162 -0.3385 -0.0174 0.7414 -0.0053 ( 39.38%) 0.6275* H 11 s(100.00%) 1.0000 0.0009 13. (1.98814) BD ( 1) C 12 - C 13 ( 50.84%) 0.7130* C 12 s( 39.23%)p 1.55( 60.77%) 0.0001 0.6260 0.0209 -0.6878 -0.0413 -0.1599 -0.0278 0.3263 0.0115 ( 49.16%) 0.7012* C 13 s( 39.11%)p 1.56( 60.89%) 0.0002 0.6248 0.0274 0.7133 0.0499 0.1627 0.0104 -0.2656 -0.0235 14. (1.98599) BD ( 2) C 12 - C 13 ( 48.27%) 0.6948* C 12 s( 0.05%)p99.99( 99.95%) 0.0000 -0.0212 -0.0023 0.4436 -0.0178 -0.2210 0.0085 0.8673 -0.0357 ( 51.73%) 0.7192* C 13 s( 0.04%)p99.99( 99.96%) 0.0000 -0.0193 -0.0011 0.3997 -0.0202 -0.2326 0.0101 0.8853 -0.0378 15. (1.98175) BD ( 1) C 12 - H 14 ( 61.67%) 0.7853* C 12 s( 29.31%)p 2.41( 70.69%) -0.0004 0.5411 -0.0160 0.4550 -0.0066 -0.6007 0.0074 -0.3727 0.0035 ( 38.33%) 0.6191* H 14 s(100.00%) 1.0000 0.0017 16. (1.98754) BD ( 1) C 13 - H 15 ( 60.74%) 0.7793* C 13 s( 30.69%)p 2.26( 69.31%) -0.0002 0.5539 -0.0115 -0.3246 -0.0166 -0.7652 0.0088 -0.0424 0.0104 ( 39.26%) 0.6266* H 15 s(100.00%) 1.0000 0.0001 17. (1.98793) BD ( 1) C 13 - H 16 ( 60.42%) 0.7773* C 13 s( 30.24%)p 2.31( 69.76%) -0.0003 0.5498 -0.0118 -0.4712 -0.0169 0.5774 -0.0175 0.3763 0.0035 ( 39.58%) 0.6291* 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 0.0002 0.0000 0.0001 0.0000 0.0004 0.0000 19. (1.99881) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 0.0000 -0.0003 0.0000 0.0003 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 0.0001 0.0000 0.0001 0.0000 -0.0003 0.0000 21. (1.99855) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0002 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 -0.0003 0.0000 -0.0002 0.0000 23. (1.99856) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0002 0.0000 24. (0.00489) RY*( 1) C 1 s( 0.74%)p99.99( 99.26%) 0.0000 0.0013 0.0858 -0.0093 -0.0252 -0.0212 -0.8298 0.0096 0.5503 25. (0.00114) RY*( 2) C 1 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0059 -0.0044 -0.0203 0.7634 0.0114 -0.3730 0.0034 -0.5268 26. (0.00063) RY*( 3) C 1 s( 7.42%)p12.48( 92.58%) 0.0000 0.0166 0.2718 0.0036 -0.6191 -0.0014 -0.3739 0.0029 -0.6347 27. (0.00021) RY*( 4) C 1 s( 91.86%)p 0.09( 8.14%) 0.0000 -0.0063 0.9584 -0.0016 0.1812 0.0104 0.1786 0.0092 0.1284 28. (0.00482) RY*( 1) C 2 s( 0.04%)p99.99( 99.96%) 0.0000 -0.0072 0.0174 -0.0152 -0.7847 0.0069 0.1810 0.0186 0.5921 29. (0.00134) RY*( 2) C 2 s( 0.66%)p99.99( 99.34%) 0.0000 0.0106 0.0804 0.0177 -0.2532 0.0140 -0.9627 0.0033 -0.0434 30. (0.00036) RY*( 3) C 2 s( 15.83%)p 5.32( 84.17%) 0.0000 0.0113 0.3978 -0.0113 0.5311 0.0004 -0.1397 -0.0024 0.7348 31. (0.00027) RY*( 4) C 2 s( 83.49%)p 0.20( 16.51%) 0.0000 -0.0073 0.9137 0.0020 -0.1939 0.0117 0.1422 -0.0044 -0.3273 32. (0.00139) RY*( 1) H 3 s(100.00%) -0.0009 1.0000 33. (0.00170) RY*( 1) H 4 s(100.00%) -0.0014 1.0000 34. (0.00138) RY*( 1) H 5 s(100.00%) -0.0008 1.0000 35. (0.00163) RY*( 1) H 6 s(100.00%) -0.0014 1.0000 36. (0.00364) RY*( 1) C 7 s( 0.05%)p99.99( 99.95%) 0.0000 -0.0075 0.0211 0.0039 0.5343 0.0114 0.0735 -0.0110 -0.8416 37. (0.00332) RY*( 2) C 7 s( 0.29%)p99.99( 99.71%) 0.0000 -0.0261 0.0475 -0.0165 0.6300 0.0419 -0.6940 0.0009 0.3412 38. (0.00174) RY*( 3) C 7 s( 13.48%)p 6.42( 86.52%) 0.0000 -0.0019 0.3671 -0.0383 -0.5364 -0.0028 -0.6519 -0.0222 -0.3881 39. (0.00052) RY*( 4) C 7 s( 86.18%)p 0.16( 13.82%) 0.0000 -0.0006 0.9283 0.0062 0.1672 0.0194 0.2926 -0.0091 0.1553 40. (0.00437) RY*( 1) C 8 s( 0.29%)p99.99( 99.71%) 0.0000 -0.0001 0.0538 -0.0077 -0.5857 -0.0051 0.1273 0.0183 0.7984 41. (0.00140) RY*( 2) C 8 s( 15.58%)p 5.42( 84.42%) 0.0000 -0.0151 0.3945 0.0306 -0.3140 -0.0568 0.7720 0.0212 -0.3806 42. (0.00007) RY*( 3) C 8 s( 0.12%)p99.99( 99.88%) 43. (0.00001) RY*( 4) C 8 s( 83.93%)p 0.19( 16.07%) 44. (0.00112) RY*( 1) H 9 s(100.00%) -0.0013 1.0000 45. (0.00064) RY*( 1) H 10 s(100.00%) -0.0001 1.0000 46. (0.00081) RY*( 1) H 11 s(100.00%) -0.0009 1.0000 47. (0.00363) RY*( 1) C 12 s( 0.18%)p99.99( 99.82%) 0.0000 -0.0099 0.0413 0.0147 0.0452 -0.0042 -0.9233 -0.0143 -0.3785 48. (0.00355) RY*( 2) C 12 s( 0.09%)p99.99( 99.91%) 0.0000 0.0249 -0.0169 -0.0285 0.9788 -0.0225 0.1129 0.0217 -0.1625 49. (0.00178) RY*( 3) C 12 s( 11.09%)p 8.02( 88.91%) 0.0000 -0.0044 0.3329 0.0350 0.1875 -0.0028 -0.3293 0.0247 0.8624 50. (0.00052) RY*( 4) C 12 s( 88.64%)p 0.13( 11.36%) 0.0000 -0.0004 0.9415 0.0117 -0.0499 -0.0038 0.1598 -0.0191 -0.2916 51. (0.00439) RY*( 1) C 13 s( 0.32%)p99.99( 99.68%) 0.0000 -0.0002 0.0568 -0.0083 0.0116 0.0166 0.9609 0.0090 0.2700 52. (0.00141) RY*( 2) C 13 s( 15.76%)p 5.34( 84.24%) 0.0000 -0.0151 0.3967 -0.0615 0.8094 -0.0145 0.0840 0.0238 -0.4191 53. (0.00006) RY*( 3) C 13 s( 0.15%)p99.99( 99.85%) 54. (0.00001) RY*( 4) C 13 s( 83.69%)p 0.19( 16.31%) 55. (0.00139) RY*( 1) H 14 s(100.00%) -0.0017 1.0000 56. (0.00064) RY*( 1) H 15 s(100.00%) -0.0001 1.0000 57. (0.00082) RY*( 1) H 16 s(100.00%) -0.0010 1.0000 58. (0.01763) BD*( 1) C 1 - C 2 ( 49.99%) 0.7070* C 1 s( 25.31%)p 2.95( 74.69%) -0.0005 -0.5031 -0.0041 0.7522 0.0091 -0.0130 -0.0118 0.4249 -0.0106 ( 50.01%) -0.7072* C 2 s( 25.33%)p 2.95( 74.67%) -0.0005 -0.5032 -0.0041 -0.7567 -0.0002 0.0365 -0.0204 -0.4151 -0.0068 59. (0.01018) BD*( 1) C 1 - H 3 ( 37.95%) 0.6160* C 1 s( 23.96%)p 3.17( 76.04%) 0.0000 -0.4895 0.0063 -0.2835 0.0016 -0.8179 0.0107 -0.1027 -0.0182 ( 62.05%) -0.7877* H 3 s(100.00%) -1.0000 -0.0009 60. (0.00937) BD*( 1) C 1 - H 4 ( 37.95%) 0.6161* C 1 s( 24.47%)p 3.09( 75.53%) 0.0001 -0.4947 0.0049 0.1184 -0.0038 0.3533 -0.0192 -0.7849 0.0005 ( 62.05%) -0.7877* H 4 s(100.00%) -1.0000 -0.0014 61. (0.01706) BD*( 1) C 1 - C 7 ( 49.80%) 0.7057* C 1 s( 26.24%)p 2.81( 73.76%) -0.0003 -0.5121 -0.0096 -0.5824 -0.0203 0.4531 -0.0008 0.4390 0.0005 ( 50.20%) -0.7085* C 7 s( 31.82%)p 2.14( 68.18%) -0.0001 -0.5640 0.0045 0.5645 -0.0006 -0.4216 -0.0156 -0.4303 0.0060 62. (0.00816) BD*( 1) C 2 - H 5 ( 38.14%) 0.6176* C 2 s( 24.43%)p 3.09( 75.57%) 0.0001 -0.4942 0.0051 0.5252 -0.0080 -0.5597 -0.0035 -0.4077 0.0171 ( 61.86%) -0.7865* H 5 s(100.00%) -1.0000 -0.0008 63. (0.01197) BD*( 1) C 2 - H 6 ( 38.09%) 0.6172* C 2 s( 23.79%)p 3.20( 76.21%) 0.0000 -0.4877 0.0062 -0.1349 0.0149 -0.2882 -0.0123 0.8126 -0.0082 ( 61.91%) -0.7868* H 6 s(100.00%) -1.0000 -0.0014 64. (0.01734) BD*( 1) C 2 - C 12 ( 49.50%) 0.7036* C 2 s( 26.44%)p 2.78( 73.56%) -0.0003 -0.5141 -0.0095 0.3642 0.0140 0.7759 0.0075 0.0272 0.0096 ( 50.50%) -0.7106* C 12 s( 31.42%)p 2.18( 68.58%) -0.0001 -0.5605 0.0033 -0.3475 -0.0106 -0.7511 -0.0004 -0.0272 0.0105 65. (0.01186) BD*( 1) C 7 - C 8 ( 49.12%) 0.7009* C 7 s( 39.15%)p 1.55( 60.85%) -0.0001 -0.6254 -0.0214 -0.2915 -0.0327 0.6829 0.0396 -0.2334 -0.0013 ( 50.88%) -0.7133* C 8 s( 38.95%)p 1.57( 61.05%) -0.0002 -0.6235 -0.0275 0.3858 0.0210 -0.6206 -0.0488 0.2707 0.0185 66. (0.01963) BD*( 2) C 7 - C 8 ( 51.30%) 0.7163* C 7 s( 0.14%)p99.99( 99.86%) 0.0000 0.0376 0.0045 0.7446 -0.0301 0.5016 -0.0236 0.4368 -0.0169 ( 48.70%) -0.6978* C 8 s( 0.13%)p99.99( 99.87%) 0.0000 0.0362 0.0026 0.7039 -0.0335 0.5789 -0.0208 0.4076 -0.0203 67. (0.01394) BD*( 1) C 7 - H 9 ( 38.76%) 0.6226* C 7 s( 28.89%)p 2.46( 71.11%) 0.0004 -0.5372 0.0156 -0.2003 0.0002 -0.3194 0.0033 0.7543 -0.0094 ( 61.24%) -0.7825* H 9 s(100.00%) -1.0000 -0.0013 68. (0.00693) BD*( 1) C 8 - H 10 ( 39.23%) 0.6263* C 8 s( 30.69%)p 2.26( 69.31%) 0.0002 -0.5539 0.0116 -0.5671 -0.0007 0.4015 0.0140 0.4580 -0.0170 ( 60.77%) -0.7796* H 10 s(100.00%) -1.0000 -0.0001 69. (0.00903) BD*( 1) C 8 - H 11 ( 39.38%) 0.6275* C 8 s( 30.31%)p 2.30( 69.69%) 0.0003 -0.5504 0.0119 0.1790 -0.0162 0.3385 0.0174 -0.7414 0.0053 ( 60.62%) -0.7786* H 11 s(100.00%) -1.0000 -0.0009 70. (0.01171) BD*( 1) C 12 - C 13 ( 49.16%) 0.7012* C 12 s( 39.23%)p 1.55( 60.77%) -0.0001 -0.6260 -0.0209 0.6878 0.0413 0.1599 0.0278 -0.3263 -0.0115 ( 50.84%) -0.7130* C 13 s( 39.11%)p 1.56( 60.89%) -0.0002 -0.6248 -0.0274 -0.7133 -0.0499 -0.1627 -0.0104 0.2656 0.0235 71. (0.01836) BD*( 2) C 12 - C 13 ( 51.73%) 0.7192* C 12 s( 0.05%)p99.99( 99.95%) 0.0000 -0.0212 -0.0023 0.4436 -0.0178 -0.2210 0.0085 0.8673 -0.0357 ( 48.27%) -0.6948* C 13 s( 0.04%)p99.99( 99.96%) 0.0000 -0.0193 -0.0011 0.3997 -0.0202 -0.2326 0.0101 0.8853 -0.0378 72. (0.01438) BD*( 1) C 12 - H 14 ( 38.33%) 0.6191* C 12 s( 29.31%)p 2.41( 70.69%) 0.0004 -0.5411 0.0160 -0.4550 0.0066 0.6007 -0.0074 0.3727 -0.0035 ( 61.67%) -0.7853* H 14 s(100.00%) -1.0000 -0.0017 73. (0.00702) BD*( 1) C 13 - H 15 ( 39.26%) 0.6266* C 13 s( 30.69%)p 2.26( 69.31%) 0.0002 -0.5539 0.0115 0.3246 0.0166 0.7652 -0.0088 0.0424 -0.0104 ( 60.74%) -0.7793* H 15 s(100.00%) -1.0000 -0.0001 74. (0.00929) BD*( 1) C 13 - H 16 ( 39.58%) 0.6291* C 13 s( 30.24%)p 2.31( 69.76%) 0.0003 -0.5498 0.0118 0.4712 0.0169 -0.5774 0.0175 -0.3763 -0.0035 ( 60.42%) -0.7773* 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 ======================================================================================== 2. BD ( 1) C 1 - H 3 82.9 71.0 82.0 70.7 1.0 -- -- -- 8. BD ( 1) C 7 - C 8 71.4 297.6 73.5 294.2 3.9 110.3 121.3 3.8 9. BD ( 2) C 7 - C 8 71.4 297.6 64.0 33.8 87.2 66.1 39.8 87.0 11. BD ( 1) C 8 - H 10 123.5 324.8 122.1 323.8 1.6 -- -- -- 12. BD ( 1) C 8 - H 11 27.2 241.7 28.0 245.4 1.9 -- -- -- 13. BD ( 1) C 12 - C 13 67.7 193.4 65.8 194.4 2.1 110.3 12.8 2.1 14. BD ( 2) C 12 - C 13 67.7 193.4 150.2 153.5 88.6 152.6 149.6 88.4 16. BD ( 1) C 13 - H 15 93.0 247.1 92.2 245.7 1.6 -- -- -- 17. BD ( 1) C 13 - H 16 63.2 129.1 62.9 131.1 1.8 -- -- -- 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 1.06 1.96 0.041 1. BD ( 1) C 1 - C 2 / 48. RY*( 2) C 12 0.68 1.88 0.032 1. BD ( 1) C 1 - C 2 / 49. RY*( 3) C 12 1.00 1.93 0.039 1. BD ( 1) C 1 - C 2 / 59. BD*( 1) C 1 - H 3 0.71 1.47 0.029 1. BD ( 1) C 1 - C 2 / 60. BD*( 1) C 1 - H 4 0.72 1.48 0.029 1. BD ( 1) C 1 - C 2 / 61. BD*( 1) C 1 - C 7 1.05 1.42 0.034 1. BD ( 1) C 1 - C 2 / 62. BD*( 1) C 2 - H 5 0.70 1.48 0.029 1. BD ( 1) C 1 - C 2 / 63. BD*( 1) C 2 - H 6 0.70 1.46 0.029 1. BD ( 1) C 1 - C 2 / 64. BD*( 1) C 2 - C 12 1.08 1.42 0.035 1. BD ( 1) C 1 - C 2 / 65. BD*( 1) C 7 - C 8 0.97 1.75 0.037 1. BD ( 1) C 1 - C 2 / 66. BD*( 2) C 7 - C 8 3.53 0.99 0.053 1. BD ( 1) C 1 - C 2 / 70. BD*( 1) C 12 - C 13 1.04 1.76 0.038 1. BD ( 1) C 1 - C 2 / 71. BD*( 2) C 12 - C 13 3.22 1.00 0.051 2. BD ( 1) C 1 - H 3 / 29. RY*( 2) C 2 0.61 1.73 0.029 2. BD ( 1) C 1 - H 3 / 60. BD*( 1) C 1 - H 4 0.53 1.38 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 / 64. BD*( 1) C 2 - C 12 3.56 1.33 0.061 2. BD ( 1) C 1 - H 3 / 65. BD*( 1) C 7 - C 8 1.96 1.66 0.051 2. BD ( 1) C 1 - H 3 / 66. BD*( 2) C 7 - C 8 3.93 0.90 0.053 3. BD ( 1) C 1 - H 4 / 28. RY*( 1) C 2 0.63 1.95 0.031 3. BD ( 1) C 1 - H 4 / 37. RY*( 2) C 7 0.97 1.77 0.037 3. BD ( 1) C 1 - H 4 / 58. BD*( 1) C 1 - C 2 0.56 1.25 0.024 3. BD ( 1) C 1 - H 4 / 59. BD*( 1) C 1 - H 3 0.64 1.38 0.027 3. BD ( 1) C 1 - H 4 / 61. BD*( 1) C 1 - C 7 0.72 1.33 0.028 3. BD ( 1) C 1 - H 4 / 63. BD*( 1) C 2 - H 6 2.66 1.37 0.054 3. BD ( 1) C 1 - H 4 / 67. BD*( 1) C 7 - H 9 3.64 1.42 0.064 4. BD ( 1) C 1 - C 7 / 28. RY*( 1) C 2 1.11 2.09 0.043 4. BD ( 1) C 1 - C 7 / 40. RY*( 1) C 8 2.88 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 0.88 1.39 0.031 4. BD ( 1) C 1 - C 7 / 59. BD*( 1) C 1 - H 3 1.04 1.52 0.036 4. BD ( 1) C 1 - C 7 / 60. BD*( 1) C 1 - H 4 0.72 1.53 0.030 4. BD ( 1) C 1 - C 7 / 62. BD*( 1) C 2 - H 5 1.64 1.53 0.045 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 0.51 1.56 0.025 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 / 25. RY*( 2) C 1 0.54 1.70 0.027 5. BD ( 1) C 2 - H 5 / 48. RY*( 2) C 12 0.99 1.79 0.038 5. BD ( 1) C 2 - H 5 / 58. BD*( 1) C 1 - C 2 0.63 1.25 0.025 5. BD ( 1) C 2 - H 5 / 61. BD*( 1) C 1 - C 7 3.37 1.33 0.060 5. BD ( 1) C 2 - H 5 / 63. BD*( 1) C 2 - H 6 0.57 1.37 0.025 5. BD ( 1) C 2 - H 5 / 64. BD*( 1) C 2 - C 12 0.81 1.33 0.029 5. BD ( 1) C 2 - H 5 / 72. BD*( 1) C 12 - H 14 3.69 1.43 0.065 6. BD ( 1) C 2 - H 6 / 25. RY*( 2) C 1 0.57 1.70 0.028 6. BD ( 1) C 2 - H 6 / 49. RY*( 3) C 12 0.66 1.84 0.031 6. BD ( 1) C 2 - H 6 / 60. BD*( 1) C 1 - H 4 2.90 1.38 0.057 6. BD ( 1) C 2 - H 6 / 62. BD*( 1) C 2 - H 5 0.55 1.39 0.025 6. BD ( 1) C 2 - H 6 / 64. BD*( 1) C 2 - C 12 0.83 1.33 0.030 6. BD ( 1) C 2 - H 6 / 70. BD*( 1) C 12 - C 13 1.53 1.66 0.045 6. BD ( 1) C 2 - H 6 / 71. BD*( 2) C 12 - C 13 4.29 0.91 0.056 7. BD ( 1) C 2 - C 12 / 24. RY*( 1) C 1 1.57 2.10 0.051 7. BD ( 1) C 2 - C 12 / 51. RY*( 1) C 13 2.87 2.13 0.070 7. BD ( 1) C 2 - C 12 / 52. RY*( 2) C 13 0.62 1.80 0.030 7. BD ( 1) C 2 - C 12 / 58. BD*( 1) C 1 - C 2 0.95 1.39 0.032 7. BD ( 1) C 2 - C 12 / 59. BD*( 1) C 1 - H 3 1.58 1.51 0.044 7. BD ( 1) C 2 - C 12 / 62. BD*( 1) C 2 - H 5 0.78 1.52 0.031 7. BD ( 1) C 2 - C 12 / 63. BD*( 1) C 2 - H 6 1.05 1.51 0.036 7. BD ( 1) C 2 - C 12 / 70. BD*( 1) C 12 - C 13 4.03 1.80 0.076 7. BD ( 1) C 2 - C 12 / 72. BD*( 1) C 12 - H 14 0.57 1.57 0.027 7. BD ( 1) C 2 - C 12 / 73. BD*( 1) C 13 - H 15 3.16 1.56 0.063 8. BD ( 1) C 7 - C 8 / 24. RY*( 1) C 1 2.50 2.29 0.068 8. BD ( 1) C 7 - C 8 / 61. BD*( 1) C 1 - C 7 3.54 1.65 0.068 8. BD ( 1) C 7 - C 8 / 67. BD*( 1) C 7 - H 9 2.75 1.75 0.062 8. BD ( 1) C 7 - C 8 / 68. BD*( 1) C 8 - H 10 2.26 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 4.25 0.95 0.057 9. BD ( 2) C 7 - C 8 / 59. BD*( 1) C 1 - H 3 2.79 1.08 0.049 10. BD ( 1) C 7 - H 9 / 24. RY*( 1) C 1 1.31 1.99 0.046 10. BD ( 1) C 7 - H 9 / 40. RY*( 1) C 8 2.17 2.02 0.059 10. BD ( 1) C 7 - H 9 / 60. BD*( 1) C 1 - H 4 2.23 1.41 0.050 10. BD ( 1) C 7 - H 9 / 65. BD*( 1) C 7 - C 8 2.85 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 5.17 1.44 0.077 11. BD ( 1) C 8 - H 10 / 36. RY*( 1) C 7 2.34 2.09 0.063 11. BD ( 1) C 8 - H 10 / 61. BD*( 1) C 1 - C 7 6.72 1.35 0.085 11. BD ( 1) C 8 - H 10 / 65. BD*( 1) C 7 - C 8 3.26 1.69 0.066 12. BD ( 1) C 8 - H 11 / 36. RY*( 1) C 7 2.06 2.09 0.059 12. BD ( 1) C 8 - H 11 / 37. RY*( 2) C 7 1.31 1.79 0.043 12. BD ( 1) C 8 - H 11 / 65. BD*( 1) C 7 - C 8 3.03 1.68 0.064 12. BD ( 1) C 8 - H 11 / 67. BD*( 1) C 7 - H 9 5.62 1.44 0.080 13. BD ( 1) C 12 - C 13 / 28. RY*( 1) C 2 2.40 2.27 0.066 13. BD ( 1) C 12 - C 13 / 64. BD*( 1) C 2 - C 12 3.61 1.65 0.069 13. BD ( 1) C 12 - C 13 / 72. BD*( 1) C 12 - H 14 2.84 1.76 0.063 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 2.10 1.74 0.054 14. BD ( 2) C 12 - C 13 / 58. BD*( 1) C 1 - C 2 3.85 0.95 0.054 14. BD ( 2) C 12 - C 13 / 63. BD*( 1) C 2 - H 6 3.29 1.07 0.053 15. BD ( 1) C 12 - H 14 / 28. RY*( 1) C 2 1.34 1.96 0.046 15. BD ( 1) C 12 - H 14 / 51. RY*( 1) C 13 2.19 2.01 0.059 15. BD ( 1) C 12 - H 14 / 62. BD*( 1) C 2 - H 5 2.19 1.41 0.050 15. BD ( 1) C 12 - H 14 / 70. BD*( 1) C 12 - C 13 3.01 1.68 0.064 15. BD ( 1) C 12 - H 14 / 73. BD*( 1) C 13 - H 15 0.53 1.44 0.025 15. BD ( 1) C 12 - H 14 / 74. BD*( 1) C 13 - H 16 5.27 1.44 0.078 16. BD ( 1) C 13 - H 15 / 47. RY*( 1) C 12 2.08 2.07 0.059 16. BD ( 1) C 13 - H 15 / 48. RY*( 2) C 12 0.74 1.81 0.033 16. BD ( 1) C 13 - H 15 / 64. BD*( 1) C 2 - C 12 6.73 1.35 0.085 16. BD ( 1) C 13 - H 15 / 70. BD*( 1) C 12 - C 13 3.30 1.69 0.067 17. BD ( 1) C 13 - H 16 / 47. RY*( 1) C 12 2.43 2.07 0.063 17. BD ( 1) C 13 - H 16 / 48. RY*( 2) C 12 0.86 1.81 0.035 17. BD ( 1) C 13 - H 16 / 70. BD*( 1) C 12 - C 13 3.00 1.69 0.063 17. BD ( 1) C 13 - H 16 / 72. BD*( 1) C 12 - H 14 5.41 1.46 0.079 18. CR ( 1) C 1 / 30. RY*( 3) C 2 1.42 12.26 0.118 18. CR ( 1) C 1 / 32. RY*( 1) H 3 1.29 11.99 0.111 18. CR ( 1) C 1 / 33. RY*( 1) H 4 1.34 12.00 0.113 18. CR ( 1) C 1 / 36. RY*( 1) C 7 0.91 12.39 0.095 18. CR ( 1) C 1 / 37. RY*( 2) C 7 0.85 12.09 0.090 19. CR ( 1) C 2 / 26. RY*( 3) C 1 1.24 12.17 0.110 19. CR ( 1) C 2 / 34. RY*( 1) H 5 1.31 11.99 0.112 19. CR ( 1) C 2 / 35. RY*( 1) H 6 1.29 12.00 0.111 19. CR ( 1) C 2 / 47. RY*( 1) C 12 1.11 12.37 0.105 19. CR ( 1) C 2 / 48. RY*( 2) C 12 0.63 12.12 0.078 19. CR ( 1) C 2 / 50. RY*( 4) C 12 0.50 12.74 0.071 20. CR ( 1) C 7 / 25. RY*( 2) C 1 1.98 12.02 0.138 20. CR ( 1) C 7 / 41. RY*( 2) C 8 5.51 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 1.34 11.98 0.113 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 4.83 12.08 0.216 21. CR ( 1) C 8 / 38. RY*( 3) C 7 0.69 12.18 0.082 21. CR ( 1) C 8 / 39. RY*( 4) C 7 0.56 12.71 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 1.69 11.92 0.127 21. CR ( 1) C 8 / 61. BD*( 1) C 1 - C 7 0.80 11.64 0.087 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 1.98 12.05 0.138 22. CR ( 1) C 12 / 52. RY*( 2) C 13 5.49 11.98 0.229 22. CR ( 1) C 12 / 55. RY*( 1) H 14 1.68 11.92 0.126 22. CR ( 1) C 12 / 70. BD*( 1) C 12 - C 13 1.35 11.98 0.114 22. CR ( 1) C 12 / 74. BD*( 1) C 13 - H 16 0.55 11.73 0.072 23. CR ( 1) C 13 / 48. RY*( 2) C 12 4.54 12.10 0.209 23. CR ( 1) C 13 / 49. RY*( 3) C 12 0.79 12.15 0.088 23. CR ( 1) C 13 / 50. RY*( 4) C 12 0.65 12.72 0.081 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 1.67 11.92 0.126 23. CR ( 1) C 13 / 64. BD*( 1) C 2 - C 12 0.80 11.64 0.087 23. CR ( 1) C 13 / 70. BD*( 1) C 12 - C 13 1.64 11.98 0.125 23. CR ( 1) C 13 / 72. BD*( 1) C 12 - H 14 0.61 11.74 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 1.97584 -0.76493 66(v),71(v),64(g),38(v) 61(g),70(v),49(v),65(v) 60(g),59(g),63(g),62(g) 48(v) 2. BD ( 1) C 1 - H 3 1.97932 -0.67328 66(v),64(v),65(v),61(g) 29(v),60(g) 3. BD ( 1) C 1 - H 4 1.98699 -0.67649 67(v),63(v),37(v),61(g) 59(g),28(v),58(g) 4. BD ( 1) C 1 - C 7 1.98392 -0.81426 65(g),68(v),40(v),62(v) 28(v),59(g),58(g),60(g) 41(v),67(g) 5. BD ( 1) C 2 - H 5 1.98622 -0.67659 72(v),61(v),48(v),64(g) 58(g),63(g),25(v) 6. BD ( 1) C 2 - H 6 1.98076 -0.67364 71(v),60(v),70(v),64(g) 49(v),25(v),62(g) 7. BD ( 1) C 2 - C 12 1.98373 -0.81058 70(g),73(v),51(v),59(v) 24(v),63(g),58(g),62(g) 52(v),72(g) 8. BD ( 1) C 7 - C 8 1.98817 -1.00220 61(g),67(g),24(v),68(g) 69(g) 9. BD ( 2) C 7 - C 8 1.98514 -0.37581 58(v),59(v) 10. BD ( 1) C 7 - H 9 1.98221 -0.69862 69(v),65(g),60(v),40(v) 24(v),68(v) 11. BD ( 1) C 8 - H 10 1.98746 -0.70211 61(v),65(g),36(v) 12. BD ( 1) C 8 - H 11 1.98757 -0.70041 67(v),65(g),36(v),37(v) 13. BD ( 1) C 12 - C 13 1.98814 -0.99849 64(g),72(g),28(v),73(g) 74(g) 14. BD ( 2) C 12 - C 13 1.98599 -0.36976 58(v),63(v) 15. BD ( 1) C 12 - H 14 1.98175 -0.69331 74(v),70(g),51(v),62(v) 28(v),73(v) 16. BD ( 1) C 13 - H 15 1.98754 -0.69760 64(v),70(g),47(v),48(v) 17. BD ( 1) C 13 - H 16 1.98793 -0.69711 72(v),70(g),47(v),48(v) 18. CR ( 1) C 1 1.99881 -11.00144 30(v),33(v),32(v),36(v) 37(v) 19. CR ( 1) C 2 1.99881 -11.00131 34(v),35(v),26(v),47(v) 48(v),50(v) 20. CR ( 1) C 7 1.99856 -10.99830 41(v),25(v),44(v),65(g) 69(v) 21. CR ( 1) C 8 1.99855 -10.98871 37(v),45(v),46(v),65(g) 61(v),38(v),67(v),39(v) 22. CR ( 1) C 12 1.99856 -10.99237 52(v),29(v),55(v),70(g) 74(v) 23. CR ( 1) C 13 1.99856 -10.98440 48(v),56(v),57(v),70(g) 64(v),49(v),50(v),72(v) 24. RY*( 1) C 1 0.00489 1.29039 25. RY*( 2) C 1 0.00114 1.02518 26. RY*( 3) C 1 0.00063 1.16687 27. RY*( 4) C 1 0.00021 2.15302 28. RY*( 1) C 2 0.00482 1.27087 29. RY*( 2) C 2 0.00134 1.05332 30. RY*( 3) C 2 0.00036 1.26089 31. RY*( 4) C 2 0.00027 2.04387 32. RY*( 1) H 3 0.00139 0.98861 33. RY*( 1) H 4 0.00170 0.99402 34. RY*( 1) H 5 0.00138 0.99224 35. RY*( 1) H 6 0.00163 0.99835 36. RY*( 1) C 7 0.00364 1.38656 37. RY*( 2) C 7 0.00332 1.08898 38. RY*( 3) C 7 0.00174 1.19453 39. RY*( 4) C 7 0.00052 1.71786 40. RY*( 1) C 8 0.00437 1.31797 41. RY*( 2) C 8 0.00140 0.97854 42. RY*( 3) C 8 0.00007 1.02997 43. RY*( 4) C 8 0.00001 1.61950 44. RY*( 1) H 9 0.00112 0.90976 45. RY*( 1) H 10 0.00064 0.91286 46. RY*( 1) H 11 0.00081 0.92759 47. RY*( 1) C 12 0.00363 1.36943 48. RY*( 2) C 12 0.00355 1.11685 49. RY*( 3) C 12 0.00178 1.16190 50. RY*( 4) C 12 0.00052 1.73890 51. RY*( 1) C 13 0.00439 1.31867 52. RY*( 2) C 13 0.00141 0.98730 53. RY*( 3) C 13 0.00006 1.03040 54. RY*( 4) C 13 0.00001 1.62099 55. RY*( 1) H 14 0.00139 0.93221 56. RY*( 1) H 15 0.00064 0.91732 57. RY*( 1) H 16 0.00082 0.93192 58. BD*( 1) C 1 - C 2 0.01763 0.57654 59. BD*( 1) C 1 - H 3 0.01018 0.70323 60. BD*( 1) C 1 - H 4 0.00937 0.71083 61. BD*( 1) C 1 - C 7 0.01706 0.65239 62. BD*( 1) C 2 - H 5 0.00816 0.71185 63. BD*( 1) C 2 - H 6 0.01197 0.69619 64. BD*( 1) C 2 - C 12 0.01734 0.65648 65. BD*( 1) C 7 - C 8 0.01186 0.98295 66. BD*( 2) C 7 - C 8 0.01963 0.22970 67. BD*( 1) C 7 - H 9 0.01394 0.74300 68. BD*( 1) C 8 - H 10 0.00693 0.74754 69. BD*( 1) C 8 - H 11 0.00903 0.74160 70. BD*( 1) C 12 - C 13 0.01171 0.99120 71. BD*( 2) C 12 - C 13 0.01836 0.23345 72. BD*( 1) C 12 - H 14 0.01438 0.75813 73. BD*( 1) C 13 - H 15 0.00702 0.75117 74. BD*( 1) C 13 - H 16 0.00929 0.74244 ------------------------------- Total Lewis 45.73054 ( 99.4142%) Valence non-Lewis 0.21387 ( 0.4649%) Rydberg non-Lewis 0.05559 ( 0.1209%) ------------------------------- 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. 55326315|H,1,1.08670517,2,108.45580262|H,1,1.08362329,2,109.1852136,3, 117.30989429,0|H,2,1.08435873,1,109.31706364,4,67.04637387,0|H,2,1.087 16614,1,108.63904374,4,-175.87893117,0|C,1,1.5092289,2,111.86489198,5, -170.59761761,0|C,7,1.31646893,1,125.02909321,2,-117.18818686,0|H,7,1. 0772569,1,115.29801529,2,62.47879729,0|H,8,1.07345045,7,121.84409055,1 ,179.85414279,0|H,8,1.07446132,7,121.78007288,1,-0.3267405,0|C,2,1.508 42895,1,111.77349694,7,67.69917296,0|C,12,1.31630251,2,124.53272872,1, 120.82218012,0|H,12,1.07507339,2,115.54772267,1,-58.23318859,0|H,13,1. 07348328,12,121.77714251,2,-179.42951937,0|H,13,1.07480222,12,121.9605 064,2,0.64932093,0||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6926611 |RMSD=6.285e-006|Thermal=0.|Dipole=0.1203454,0.0419315,-0.0418725|PG=C 01 [X(C6H10)]||@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON 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 23:03:33 2011.