Entering Link 1 = C:\G03W\l1.exe PID= 2540. 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 18-Feb-2010 ****************************************** %chk=C:\g03W\Scratch\cope_react_gauche3.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------- # hf/3-21g pop=(nbo,full) geom=connectivity ------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=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 H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07447 B2 1.07345 B3 1.31648 B4 1.07725 B5 1.50924 B6 1.08669 B7 1.08364 B8 1.55328 B9 1.08717 B10 1.08436 B11 1.50842 B12 1.07508 B13 1.31631 B14 1.07481 B15 1.07348 A1 116.37453 A2 121.84484 A3 119.67113 A4 125.02464 A5 109.06864 A6 110.28303 A7 111.86937 A8 108.64185 A9 109.31656 A10 111.77751 A11 115.54977 A12 124.53178 A13 121.96166 A14 121.77647 D1 179.81855 D2 0.1931 D3 179.84937 D4 122.85411 D5 4.55921 D6 -117.17074 D7 -53.54095 D8 -170.61649 D9 67.68211 D10 -58.24037 D11 120.82663 D12 0.64663 D13 -179.43999 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.074468 3 1 0 0.961715 0.000000 -0.476867 4 6 0 -1.119096 0.003542 -0.693342 5 1 0 -1.079449 0.003386 -1.769861 6 6 0 -2.506353 0.000558 -0.098927 7 1 0 -3.052111 0.865237 -0.466867 8 1 0 -2.452576 0.075877 0.980749 9 6 0 -3.297453 -1.279922 -0.482595 10 1 0 -3.283576 -1.385877 -1.564500 11 1 0 -4.332191 -1.166820 -0.178669 12 6 0 -2.710326 -2.513254 0.157334 13 1 0 -1.680502 -2.712426 -0.078420 14 6 0 -3.364284 -3.314868 0.971229 15 1 0 -4.392550 -3.144108 1.233371 16 1 0 -2.899351 -4.177539 1.409408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074468 0.000000 3 H 1.073451 1.825249 0.000000 4 C 1.316477 2.092257 2.092044 0.000000 5 H 2.073072 3.042273 2.416236 1.077249 0.000000 6 C 2.508304 2.767428 3.488600 1.509244 2.197290 7 H 3.206553 3.527000 4.106036 2.128463 2.516342 8 H 2.642490 2.455539 3.713191 2.141490 3.075157 9 C 3.569916 3.864692 4.447330 2.537111 2.867660 10 H 3.892324 4.434713 4.596313 2.715580 2.613504 11 H 4.490130 4.658294 5.429165 3.458122 3.805470 12 C 3.699604 3.808339 4.494724 3.096760 3.564733 13 H 3.191785 3.392712 3.807535 2.840737 3.255437 14 C 4.821830 4.724131 5.639113 4.338607 4.872869 15 H 5.540858 5.404180 6.440379 4.933094 5.468341 16 H 5.276789 5.096102 5.993137 5.007225 5.558770 6 7 8 9 10 6 C 0.000000 7 H 1.086693 0.000000 8 H 1.083636 1.754458 0.000000 9 C 1.553277 2.159200 2.166422 0.000000 10 H 2.161985 2.515132 3.050505 1.087169 0.000000 11 H 2.168597 2.418867 2.534068 1.084364 1.751601 12 C 2.535059 3.452629 2.729112 1.508422 2.136424 13 H 2.835971 3.851218 3.081002 2.197717 2.556954 14 C 3.587942 4.431574 3.511190 2.501815 3.187074 15 H 3.901497 4.556581 3.767707 2.760248 3.485582 16 H 4.459374 5.382688 4.298245 3.483439 4.096967 11 12 13 14 15 11 H 0.000000 12 C 2.134532 0.000000 13 H 3.070897 1.075076 0.000000 14 C 2.621683 1.316309 2.073601 0.000000 15 H 2.430467 2.094208 3.043411 1.074806 0.000000 16 H 3.693162 2.091235 2.417805 1.073482 1.824449 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 2.275464 -0.970015 0.132905 2 1 0 2.042529 -1.402737 1.088401 3 1 0 3.007212 -1.486441 -0.458827 4 6 0 1.697147 0.135556 -0.287064 5 1 0 1.956319 0.539813 -1.251362 6 6 0 0.659710 0.916509 0.482128 7 1 0 1.010060 1.936468 0.615701 8 1 0 0.515413 0.482989 1.464729 9 6 0 -0.702766 0.958205 -0.262580 10 1 0 -0.536003 1.326141 -1.271912 11 1 0 -1.362698 1.659516 0.235915 12 6 0 -1.352444 -0.402035 -0.317375 13 1 0 -0.772929 -1.173939 -0.790785 14 6 0 -2.537602 -0.683528 0.181455 15 1 0 -3.142426 0.061166 0.666045 16 1 0 -2.954532 -1.671140 0.125283 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0062621 1.9304827 1.6597412 Standard basis: 3-21G (6D, 7F) 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 217.6658803191 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) = -231.692661107 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 -- -11.15412 -1.09977 -1.04995 -0.97707 -0.86555 Alpha occ. eigenvalues -- -0.76630 -0.74785 -0.65286 -0.63721 -0.60047 Alpha occ. eigenvalues -- -0.59745 -0.54805 -0.52247 -0.50763 -0.47400 Alpha occ. eigenvalues -- -0.46479 -0.36991 -0.35246 Alpha virt. eigenvalues -- 0.18420 0.19628 0.29150 0.30100 0.30626 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35809 0.36382 0.37590 Alpha virt. eigenvalues -- 0.38114 0.38940 0.43552 0.50523 0.52539 Alpha virt. eigenvalues -- 0.59832 0.60599 0.86675 0.87427 0.94276 Alpha virt. eigenvalues -- 0.95008 0.96970 1.01304 1.02701 1.04078 Alpha virt. eigenvalues -- 1.08682 1.10364 1.11571 1.11996 1.14070 Alpha virt. eigenvalues -- 1.17224 1.19477 1.29574 1.31551 1.34794 Alpha virt. eigenvalues -- 1.34971 1.38372 1.40003 1.40320 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53727 1.59667 1.63876 1.66020 Alpha virt. eigenvalues -- 1.73924 1.77063 2.01316 2.08156 2.33003 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 0.00573 -0.01442 0.00112 -0.00173 0.98665 2 2S -0.00371 -0.00250 -0.00003 -0.00033 0.09667 3 2PX 0.00113 0.00064 -0.00023 -0.00002 -0.00012 4 2PY -0.00192 -0.00054 -0.00017 -0.00023 0.00021 5 2PZ 0.00046 -0.00001 0.00007 -0.00005 -0.00013 6 3S 0.02966 0.00514 0.00266 0.00177 -0.07194 7 3PX -0.01003 -0.00018 0.00054 0.00026 0.00387 8 3PY 0.01347 0.00260 0.00152 0.00089 -0.00749 9 3PZ -0.00051 -0.00342 -0.00083 -0.00106 0.00292 10 2 H 1S -0.00175 0.00021 0.00006 0.00018 -0.00141 11 2S -0.00114 0.00080 0.00050 0.00004 0.01241 12 3 H 1S -0.00055 -0.00051 -0.00019 -0.00019 -0.00142 13 2S 0.00287 0.00026 -0.00019 0.00004 0.01253 14 4 C 1S 0.98619 0.00880 0.04002 0.01260 -0.00614 15 2S 0.09900 -0.00063 0.00225 0.00057 -0.00462 16 2PX -0.00061 -0.00008 0.00089 0.00036 -0.00116 17 2PY -0.00044 0.00002 -0.00059 -0.00027 0.00229 18 2PZ 0.00068 -0.00025 0.00018 -0.00017 -0.00106 19 3S -0.08026 0.01698 0.00048 0.00461 0.02658 20 3PX 0.00217 -0.01299 -0.00279 -0.00335 0.00713 21 3PY 0.00717 0.00940 0.00322 0.00400 -0.01345 22 3PZ -0.01101 0.00785 -0.00102 0.00248 0.00542 23 5 H 1S -0.00165 -0.00085 -0.00043 -0.00026 -0.00092 24 2S 0.00968 0.00232 -0.00122 0.00028 0.00152 25 6 C 1S -0.01374 0.91380 0.01130 0.37496 0.01394 26 2S -0.00260 0.09795 -0.00018 0.03745 0.00068 27 2PX 0.00001 -0.00042 -0.00100 0.00058 -0.00046 28 2PY 0.00027 -0.00035 -0.00015 0.00086 0.00059 29 2PZ -0.00023 -0.00057 -0.00048 0.00014 0.00014 30 3S 0.01535 -0.09197 0.01619 -0.02619 -0.00006 31 3PX 0.01003 0.00204 -0.01002 -0.00551 0.00060 32 3PY -0.00891 0.00416 0.00015 -0.00228 -0.00020 33 3PZ -0.00053 0.00904 -0.00270 -0.00176 -0.00134 34 7 H 1S -0.00084 0.00119 -0.00081 0.00012 -0.00003 35 2S 0.00229 0.01260 -0.00028 0.00814 0.00048 36 8 H 1S -0.00122 0.00129 -0.00116 -0.00105 -0.00013 37 2S -0.00201 0.01249 -0.00031 0.00700 0.00067 38 9 C 1S -0.04108 -0.11006 0.95208 0.23617 -0.00199 39 2S -0.00621 -0.01308 0.10128 0.02326 -0.00003 40 2PX -0.00107 0.00063 0.00031 0.00052 -0.00008 41 2PY 0.00069 0.00002 -0.00029 -0.00003 -0.00009 42 2PZ 0.00021 0.00037 0.00011 -0.00011 0.00000 43 3S 0.00783 0.02330 -0.09483 -0.00317 -0.00093 44 3PX 0.00444 0.01483 0.00140 -0.00553 0.00083 45 3PY -0.00106 0.00322 0.00977 -0.00472 0.00046 46 3PZ -0.00045 0.00419 -0.00238 0.00248 -0.00006 47 10 H 1S -0.00056 -0.00097 0.00119 -0.00106 -0.00011 48 2S -0.00193 -0.00282 0.01329 0.00617 0.00039 49 11 H 1S -0.00019 -0.00058 0.00112 -0.00123 0.00010 50 2S 0.00171 -0.00102 0.01435 0.00184 0.00014 51 12 C 1S 0.00269 -0.35900 -0.26051 0.88183 -0.00337 52 2S 0.00085 -0.03745 -0.02781 0.08724 -0.00010 53 2PX -0.00074 -0.00067 0.00022 -0.00057 0.00014 54 2PY -0.00041 -0.00076 -0.00052 0.00029 -0.00019 55 2PZ 0.00003 -0.00058 -0.00020 0.00038 -0.00016 56 3S -0.00659 0.03039 0.03970 -0.06543 -0.00021 57 3PX 0.00206 -0.00273 0.00599 0.01050 -0.00110 58 3PY 0.00170 0.00256 0.01793 -0.00166 0.00177 59 3PZ -0.00052 0.00322 0.00272 -0.00556 0.00103 60 13 H 1S -0.00066 0.00060 -0.00036 -0.00187 -0.00022 61 2S 0.00325 -0.00444 -0.00020 0.00934 0.00234 62 14 C 1S -0.00239 0.00002 -0.01077 0.00275 0.00034 63 2S -0.00074 0.00180 -0.00087 -0.00382 0.00008 64 2PX 0.00006 0.00084 -0.00010 -0.00197 0.00001 65 2PY -0.00005 0.00035 -0.00027 -0.00078 0.00002 66 2PZ 0.00002 -0.00001 -0.00010 0.00080 0.00001 67 3S 0.00448 -0.01180 -0.00394 0.02764 -0.00069 68 3PX 0.00193 -0.00567 -0.00083 0.01309 -0.00029 69 3PY 0.00042 -0.00343 -0.00440 0.00661 -0.00090 70 3PZ -0.00099 0.00062 -0.00079 -0.00472 -0.00013 71 15 H 1S -0.00009 0.00068 0.00077 -0.00144 0.00010 72 2S -0.00008 0.00099 0.00108 -0.00051 0.00027 73 16 H 1S -0.00010 0.00018 -0.00037 -0.00069 -0.00006 74 2S -0.00009 -0.00116 -0.00050 0.00244 -0.00041 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -11.15412 -1.09977 -1.04995 -0.97707 -0.86555 1 1 C 1S -0.00029 -0.06826 0.10553 0.10930 -0.08342 2 2S 0.00002 0.07661 -0.11699 -0.11742 0.08661 3 2PX 0.00002 -0.02864 0.03407 0.01730 0.01383 4 2PY -0.00006 0.04747 -0.06342 -0.04229 -0.01359 5 2PZ 0.00003 -0.01331 0.02134 0.02307 -0.01410 6 3S -0.00086 0.12488 -0.22162 -0.26864 0.24039 7 3PX 0.00056 -0.00128 -0.00160 -0.00118 0.00487 8 3PY -0.00027 -0.00187 -0.00544 -0.01114 -0.00508 9 3PZ -0.00011 0.00042 0.00600 0.01376 -0.00935 10 2 H 1S 0.00007 0.02986 -0.04888 -0.05545 0.05404 11 2S 0.00012 0.00077 -0.00391 -0.01028 0.01607 12 3 H 1S -0.00002 0.02684 -0.04674 -0.06000 0.06904 13 2S -0.00014 -0.00406 0.00216 -0.00854 0.02621 14 4 C 1S 0.00266 -0.10408 0.11830 0.05584 0.02721 15 2S -0.00023 0.11528 -0.12716 -0.05726 -0.02717 16 2PX 0.00022 -0.01413 -0.02548 -0.07690 0.07387 17 2PY 0.00010 -0.01356 0.05090 0.09768 -0.10356 18 2PZ -0.00002 0.02998 -0.02907 -0.00214 -0.02340 19 3S 0.00144 0.20667 -0.25982 -0.15008 -0.06868 20 3PX -0.00075 0.00545 -0.00357 0.00099 0.01211 21 3PY 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0.46994 48 2S 0.31174 49 11 H 1S 0.47311 50 2S 0.30819 51 12 C 1S 1.98803 52 2S 0.39518 53 2PX 0.59463 54 2PY 0.55577 55 2PZ 0.44266 56 3S 0.90955 57 3PX 0.35994 58 3PY 0.41769 59 3PZ 0.54038 60 13 H 1S 0.47753 61 2S 0.28790 62 14 C 1S 1.98720 63 2S 0.39591 64 2PX 0.58799 65 2PY 0.55797 66 2PZ 0.45582 67 3S 0.94886 68 3PX 0.36707 69 3PY 0.54406 70 3PZ 0.57691 71 15 H 1S 0.47749 72 2S 0.32096 73 16 H 1S 0.47805 74 2S 0.31349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195532 0.399433 0.396013 0.541934 -0.041049 -0.078916 2 H 0.399433 0.464970 -0.021364 -0.054392 0.002298 -0.001785 3 H 0.396013 -0.021364 0.466375 -0.051591 -0.002095 0.002579 4 C 0.541934 -0.054392 -0.051591 5.289076 0.397744 0.270155 5 H -0.041049 0.002298 -0.002095 0.397744 0.460338 -0.040617 6 C -0.078916 -0.001785 0.002579 0.270155 -0.040617 5.455980 7 H 0.001063 0.000055 -0.000063 -0.048682 -0.000657 0.386854 8 H 0.001849 0.002246 0.000054 -0.048845 0.002208 0.388745 9 C 0.000612 0.000001 -0.000071 -0.091456 0.000040 0.248821 10 H 0.000181 0.000006 0.000000 -0.001453 0.001975 -0.048707 11 H -0.000048 0.000000 0.000001 0.003524 -0.000037 -0.037510 12 C 0.000111 0.000067 0.000002 -0.000172 0.000154 -0.090444 13 H 0.001675 0.000050 0.000035 0.004256 0.000078 -0.001724 14 C 0.000054 0.000004 0.000000 0.000198 0.000000 0.000540 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000013 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001063 0.001849 0.000612 0.000181 -0.000048 0.000111 2 H 0.000055 0.002246 0.000001 0.000006 0.000000 0.000067 3 H -0.000063 0.000054 -0.000071 0.000000 0.000001 0.000002 4 C -0.048682 -0.048845 -0.091456 -0.001453 0.003524 -0.000172 5 H -0.000657 0.002208 0.000040 0.001975 -0.000037 0.000154 6 C 0.386854 0.388745 0.248821 -0.048707 -0.037510 -0.090444 7 H 0.503812 -0.021921 -0.044833 -0.000459 -0.002193 0.004085 8 H -0.021921 0.489350 -0.041339 0.003156 -0.000745 -0.000316 9 C -0.044833 -0.041339 5.462655 0.383749 0.393976 0.265654 10 H -0.000459 0.003156 0.383749 0.514243 -0.023280 -0.048368 11 H -0.002193 -0.000745 0.393976 -0.023280 0.491631 -0.050611 12 C 0.004085 -0.000316 0.265654 -0.048368 -0.050611 5.290769 13 H 0.000020 0.000338 -0.039527 -0.000049 0.002172 0.394978 14 C -0.000026 0.000863 -0.080370 0.000665 0.001973 0.544550 15 H -0.000001 0.000046 -0.001839 0.000083 0.002396 -0.054828 16 H 0.000001 -0.000011 0.002671 -0.000066 0.000058 -0.051783 13 14 15 16 1 C 0.001675 0.000054 0.000000 0.000000 2 H 0.000050 0.000004 0.000000 0.000000 3 H 0.000035 0.000000 0.000000 0.000000 4 C 0.004256 0.000198 -0.000001 0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001724 0.000540 0.000013 -0.000070 7 H 0.000020 -0.000026 -0.000001 0.000001 8 H 0.000338 0.000863 0.000046 -0.000011 9 C -0.039527 -0.080370 -0.001839 0.002671 10 H -0.000049 0.000665 0.000083 -0.000066 11 H 0.002172 0.001973 0.002396 0.000058 12 C 0.394978 0.544550 -0.054828 -0.051783 13 H 0.441842 -0.038964 0.002188 -0.001940 14 C -0.038964 5.195695 0.399811 0.396789 15 H 0.002188 0.399811 0.472548 -0.021966 16 H -0.001940 0.396789 -0.021966 0.467854 Mulliken atomic charges: 1 1 C -0.418443 2 H 0.208412 3 H 0.210124 4 C -0.210297 5 H 0.219620 6 C -0.453913 7 H 0.222946 8 H 0.224320 9 C -0.458744 10 H 0.218324 11 H 0.218696 12 C -0.203846 13 H 0.234572 14 C -0.421782 15 H 0.201551 16 H 0.208462 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000093 2 H 0.000000 3 H 0.000000 4 C 0.009322 5 H 0.000000 6 C -0.006648 7 H 0.000000 8 H 0.000000 9 C -0.021724 10 H 0.000000 11 H 0.000000 12 C 0.030726 13 H 0.000000 14 C -0.011770 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 771.9820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2974 Z= -0.0519 Tot= 0.3411 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0519 YY= -37.4372 ZZ= -39.2181 XY= -0.8881 XZ= -2.1029 YZ= -0.1628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1495 YY= 1.4652 ZZ= -0.3157 XY= -0.8881 XZ= -2.1029 YZ= -0.1628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7448 YYY= -0.4728 ZZZ= -0.0857 XYY= -0.1289 XXY= -4.9203 XXZ= 1.0490 XZZ= 4.0018 YZZ= 0.8156 YYZ= 0.1319 XYZ= -1.8116 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7572 YYYY= -212.9325 ZZZZ= -90.0088 XXXY= -11.1974 XXXZ= -30.3077 YYYX= 2.8042 YYYZ= 1.4225 ZZZX= -2.5833 ZZZY= -2.9680 XXYY= -148.5170 XXZZ= -145.8536 YYZZ= -50.9656 XXYZ= 1.3009 YYXZ= 0.0221 ZZXY= -3.3486 N-N= 2.176658803191D+02 E-N=-9.735485721797D+02 KE= 2.312810276491D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -11.17366 15.87300 2 (A)--O -11.16855 15.88057 3 (A)--O -11.16827 15.88064 4 (A)--O -11.16786 15.87225 5 (A)--O -11.15872 15.86927 6 (A)--O -11.15412 15.86926 7 (A)--O -1.09977 1.39216 8 (A)--O -1.04995 1.53764 9 (A)--O -0.97707 1.49504 10 (A)--O -0.86555 1.42045 11 (A)--O -0.76630 1.21490 12 (A)--O -0.74785 1.16182 13 (A)--O -0.65286 0.99247 14 (A)--O -0.63721 1.03353 15 (A)--O -0.60047 1.12962 16 (A)--O -0.59745 1.08874 17 (A)--O -0.54805 1.12088 18 (A)--O -0.52247 1.16802 19 (A)--O -0.50763 1.16744 20 (A)--O -0.47400 1.16808 21 (A)--O -0.46479 1.21072 22 (A)--O -0.36991 1.02338 23 (A)--O -0.35246 1.07064 24 (A)--V 0.18420 1.16476 25 (A)--V 0.19628 1.14496 26 (A)--V 0.29150 0.93789 27 (A)--V 0.30100 0.90331 28 (A)--V 0.30626 0.95189 29 (A)--V 0.30956 0.88911 30 (A)--V 0.33292 1.06355 31 (A)--V 0.35809 0.99676 32 (A)--V 0.36382 1.04911 33 (A)--V 0.37590 1.04425 34 (A)--V 0.38114 1.28290 35 (A)--V 0.38940 1.25430 36 (A)--V 0.43552 1.55700 37 (A)--V 0.50523 1.47534 38 (A)--V 0.52539 1.49678 39 (A)--V 0.59832 1.33625 40 (A)--V 0.60599 1.37484 41 (A)--V 0.86675 1.99925 42 (A)--V 0.87427 2.09289 43 (A)--V 0.94276 2.02158 44 (A)--V 0.95008 1.99389 45 (A)--V 0.96970 2.51492 46 (A)--V 1.01304 2.74454 47 (A)--V 1.02701 2.89339 48 (A)--V 1.04078 2.74301 49 (A)--V 1.08682 2.70562 50 (A)--V 1.10364 2.72188 51 (A)--V 1.11571 2.72639 52 (A)--V 1.11996 2.55362 53 (A)--V 1.14070 2.57533 54 (A)--V 1.17224 2.64172 55 (A)--V 1.19477 2.91214 56 (A)--V 1.29574 3.22447 57 (A)--V 1.31551 3.13370 58 (A)--V 1.34794 3.17081 59 (A)--V 1.34971 3.17700 60 (A)--V 1.38372 3.10438 61 (A)--V 1.40003 3.19805 62 (A)--V 1.40320 3.37438 63 (A)--V 1.43620 3.17950 64 (A)--V 1.44693 3.20913 65 (A)--V 1.53727 2.71524 66 (A)--V 1.59667 2.66667 67 (A)--V 1.63876 2.75401 68 (A)--V 1.66020 2.89763 69 (A)--V 1.73924 2.87860 70 (A)--V 1.77063 3.04898 71 (A)--V 2.01316 3.41243 72 (A)--V 2.08156 3.36235 73 (A)--V 2.33003 3.44804 74 (A)--V 2.48422 3.44249 Total kinetic energy from orbitals= 2.312810276491D+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 ( 6290636 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99854 -10.98845 2 C 1 S Val( 2S) 1.02400 -0.20059 3 C 1 S Ryd( 3S) 0.00135 1.71399 4 C 1 px Val( 2p) 1.10586 -0.05522 5 C 1 px Ryd( 3p) 0.00356 1.08421 6 C 1 py Val( 2p) 1.11351 -0.05246 7 C 1 py Ryd( 3p) 0.00429 0.94050 8 C 1 pz Val( 2p) 1.17898 -0.03836 9 C 1 pz Ryd( 3p) 0.00403 1.22266 10 H 2 S Val( 1S) 0.78811 0.17058 11 H 2 S Ryd( 2S) 0.00081 0.92826 12 H 3 S Val( 1S) 0.78380 0.17502 13 H 3 S Ryd( 2S) 0.00064 0.91295 14 C 4 S Cor( 1S) 1.99856 -10.99813 15 C 4 S Val( 2S) 0.95680 -0.18500 16 C 4 S Ryd( 3S) 0.00148 1.82377 17 C 4 px Val( 2p) 1.02082 -0.04258 18 C 4 px Ryd( 3p) 0.00455 1.14256 19 C 4 py Val( 2p) 1.08191 -0.05127 20 C 4 py Ryd( 3p) 0.00461 1.08045 21 C 4 pz Val( 2p) 1.14543 -0.03857 22 C 4 pz Ryd( 3p) 0.00353 1.34859 23 H 5 S Val( 1S) 0.77690 0.18015 24 H 5 S Ryd( 2S) 0.00112 0.91068 25 C 6 S Cor( 1S) 1.99881 -11.00214 26 C 6 S Val( 2S) 1.02947 -0.25844 27 C 6 S Ryd( 3S) 0.00046 2.25529 28 C 6 px Val( 2p) 1.04886 -0.05307 29 C 6 px Ryd( 3p) 0.00143 1.04589 30 C 6 py Val( 2p) 1.21577 -0.08201 31 C 6 py Ryd( 3p) 0.00424 1.21605 32 C 6 pz Val( 2p) 1.17401 -0.07440 33 C 6 pz Ryd( 3p) 0.00253 1.12198 34 H 7 S Val( 1S) 0.75750 0.17205 35 H 7 S Ryd( 2S) 0.00139 0.98924 36 H 8 S Val( 1S) 0.75996 0.17830 37 H 8 S Ryd( 2S) 0.00170 0.99503 38 C 9 S Cor( 1S) 1.99881 -11.00202 39 C 9 S Val( 2S) 1.02879 -0.25748 40 C 9 S Ryd( 3S) 0.00048 2.25625 41 C 9 px Val( 2p) 1.09750 -0.06250 42 C 9 px Ryd( 3p) 0.00368 1.12863 43 C 9 py Val( 2p) 1.12766 -0.06674 44 C 9 py Ryd( 3p) 0.00207 1.07138 45 C 9 pz Val( 2p) 1.21361 -0.07942 46 C 9 pz Ryd( 3p) 0.00240 1.17617 47 H 10 S Val( 1S) 0.76196 0.16611 48 H 10 S Ryd( 2S) 0.00163 0.99934 49 H 11 S Val( 1S) 0.76255 0.17546 50 H 11 S Ryd( 2S) 0.00138 0.99286 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 1.81838 54 C 12 px Val( 2p) 1.11831 -0.04722 55 C 12 px Ryd( 3p) 0.00540 1.14403 56 C 12 py Val( 2p) 1.10352 -0.01711 57 C 12 py Ryd( 3p) 0.00419 1.31138 58 C 12 pz Val( 2p) 1.02121 -0.04902 59 C 12 pz Ryd( 3p) 0.00321 1.12068 60 H 13 S Val( 1S) 0.76842 0.19672 61 H 13 S Ryd( 2S) 0.00139 0.93345 62 C 14 S Cor( 1S) 1.99855 -10.98415 63 C 14 S Val( 2S) 1.02307 -0.19573 64 C 14 S Ryd( 3S) 0.00134 1.71777 65 C 14 px Val( 2p) 1.12978 -0.04513 66 C 14 px Ryd( 3p) 0.00445 0.93682 67 C 14 py Val( 2p) 1.20786 -0.02798 68 C 14 py Ryd( 3p) 0.00459 1.28755 69 C 14 pz Val( 2p) 1.06633 -0.06139 70 C 14 pz Ryd( 3p) 0.00280 1.03061 71 H 15 S Val( 1S) 0.79243 0.16965 72 H 15 S Ryd( 2S) 0.00082 0.93261 73 H 16 S Val( 1S) 0.78462 0.17853 74 H 16 S Ryd( 2S) 0.00064 0.91742 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 9 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 14 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.43412 1.99854 4.42235 0.01323 6.43412 H 2 0.21108 0.00000 0.78811 0.00081 0.78892 H 3 0.21556 0.00000 0.78380 0.00064 0.78444 C 4 -0.21769 1.99856 4.20496 0.01417 6.21769 H 5 0.22198 0.00000 0.77690 0.00112 0.77802 C 6 -0.47560 1.99881 4.46812 0.00867 6.47560 H 7 0.24111 0.00000 0.75750 0.00139 0.75889 H 8 0.23834 0.00000 0.75996 0.00170 0.76166 C 9 -0.47499 1.99881 4.46756 0.00862 6.47499 H 10 0.23642 0.00000 0.76196 0.00163 0.76358 H 11 0.23607 0.00000 0.76255 0.00138 0.76393 C 12 -0.21106 1.99855 4.19828 0.01423 6.21106 H 13 0.23019 0.00000 0.76842 0.00139 0.76981 C 14 -0.43876 1.99855 4.42704 0.01317 6.43876 H 15 0.20675 0.00000 0.79243 0.00082 0.79325 H 16 0.21474 0.00000 0.78462 0.00064 0.78526 ======================================================================= * Total * 0.00000 11.99183 33.92456 0.08361 46.00000 Natural Population -------------------------------------------------------- Core 11.99183 ( 99.9319% of 12) Valence 33.92456 ( 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( 1.02)2p( 3.40)3p( 0.01) H 2 1S( 0.79) H 3 1S( 0.78) C 4 [core]2S( 0.96)2p( 3.25)3p( 0.01) H 5 1S( 0.78) C 6 [core]2S( 1.03)2p( 3.44)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) C 9 [core]2S( 1.03)2p( 3.44)3p( 0.01) H 10 1S( 0.76) H 11 1S( 0.76) C 12 [core]2S( 0.96)2p( 3.24)3p( 0.01) H 13 1S( 0.77) C 14 [core]2S( 1.02)2p( 3.40)3p( 0.01) H 15 1S( 0.79) H 16 1S( 0.78) 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 4 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 9 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 14 -------------------------------------------------------- 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 0.21386 ( 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. (1.98757) BD ( 1) C 1 - H 2 ( 60.62%) 0.7786* C 1 s( 30.31%)p 2.30( 69.69%) -0.0003 0.5504 -0.0119 -0.1791 0.0162 -0.3384 -0.0174 0.7414 -0.0053 ( 39.38%) 0.6275* H 2 s(100.00%) 1.0000 0.0009 2. (1.98746) BD ( 1) C 1 - H 3 ( 60.77%) 0.7796* C 1 s( 30.69%)p 2.26( 69.31%) -0.0002 0.5539 -0.0116 0.5670 0.0007 -0.4017 -0.0140 -0.4580 0.0170 ( 39.23%) 0.6263* H 3 s(100.00%) 1.0000 0.0001 3. (1.98817) BD ( 1) C 1 - C 4 ( 49.12%) 0.7009* C 1 s( 38.95%)p 1.57( 61.05%) 0.0002 0.6235 0.0275 -0.3857 -0.0210 0.6207 0.0488 -0.2708 -0.0185 ( 50.88%) 0.7133* C 4 s( 39.15%)p 1.55( 60.85%) 0.0001 0.6254 0.0214 0.2913 0.0327 -0.6830 -0.0396 0.2334 0.0013 4. (1.98514) BD ( 2) C 1 - C 4 ( 51.30%) 0.7163* C 1 s( 0.13%)p99.99( 99.87%) 0.0000 0.0362 0.0026 0.7040 -0.0335 0.5788 -0.0208 0.4075 -0.0203 ( 48.70%) 0.6978* C 4 s( 0.14%)p99.99( 99.86%) 0.0000 0.0377 0.0045 0.7447 -0.0301 0.5014 -0.0236 0.4368 -0.0169 5. (1.98221) BD ( 1) C 4 - H 5 ( 61.24%) 0.7825* C 4 s( 28.89%)p 2.46( 71.11%) -0.0004 0.5372 -0.0156 0.2005 -0.0002 0.3193 -0.0032 -0.7542 0.0094 ( 38.76%) 0.6226* H 5 s(100.00%) 1.0000 0.0013 6. (1.98392) BD ( 1) C 4 - C 6 ( 49.80%) 0.7057* C 4 s( 31.82%)p 2.14( 68.18%) 0.0001 0.5640 -0.0045 -0.5644 0.0006 0.4217 0.0156 0.4303 -0.0060 ( 50.20%) 0.7085* C 6 s( 26.24%)p 2.81( 73.76%) 0.0003 0.5121 0.0096 0.5824 0.0203 -0.4532 0.0008 -0.4389 -0.0005 7. (1.97933) BD ( 1) C 6 - H 7 ( 62.05%) 0.7877* C 6 s( 23.96%)p 3.17( 76.04%) 0.0000 0.4895 -0.0063 0.2835 -0.0016 0.8180 -0.0106 0.1025 0.0182 ( 37.95%) 0.6160* H 7 s(100.00%) 1.0000 0.0009 8. (1.98699) BD ( 1) C 6 - H 8 ( 62.05%) 0.7877* C 6 s( 24.47%)p 3.09( 75.53%) -0.0001 0.4947 -0.0049 -0.1183 0.0038 -0.3532 0.0192 0.7850 -0.0005 ( 37.95%) 0.6161* H 8 s(100.00%) 1.0000 0.0014 9. (1.97584) BD ( 1) C 6 - C 9 ( 50.01%) 0.7072* C 6 s( 25.31%)p 2.95( 74.69%) 0.0005 0.5031 0.0041 -0.7523 -0.0091 0.0129 0.0118 -0.4248 0.0106 ( 49.99%) 0.7070* C 9 s( 25.33%)p 2.95( 74.67%) 0.0005 0.5033 0.0041 0.7568 0.0002 -0.0365 0.0204 0.4150 0.0068 10. (1.98075) BD ( 1) C 9 - H 10 ( 61.91%) 0.7868* C 9 s( 23.79%)p 3.20( 76.21%) 0.0000 0.4877 -0.0062 0.1348 -0.0149 0.2883 0.0123 -0.8126 0.0082 ( 38.09%) 0.6172* H 10 s(100.00%) 1.0000 0.0014 11. (1.98622) BD ( 1) C 9 - H 11 ( 61.86%) 0.7865* C 9 s( 24.43%)p 3.09( 75.57%) -0.0001 0.4942 -0.0051 -0.5252 0.0080 0.5596 0.0035 0.4078 -0.0171 ( 38.14%) 0.6176* H 11 s(100.00%) 1.0000 0.0008 12. (1.98373) BD ( 1) C 9 - C 12 ( 50.50%) 0.7106* C 9 s( 26.44%)p 2.78( 73.56%) 0.0003 0.5141 0.0095 -0.3641 -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 0.0273 -0.0105 13. (1.98175) BD ( 1) C 12 - H 13 ( 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 -0.3729 0.0035 ( 38.33%) 0.6191* H 13 s(100.00%) 1.0000 0.0017 14. (1.98814) BD ( 1) C 12 - C 14 ( 50.84%) 0.7130* C 12 s( 39.23%)p 1.55( 60.77%) 0.0001 0.6260 0.0209 -0.6877 -0.0413 -0.1600 -0.0278 0.3264 0.0115 ( 49.16%) 0.7012* C 14 s( 39.11%)p 1.56( 60.89%) 0.0002 0.6248 0.0274 0.7133 0.0499 0.1627 0.0104 -0.2655 -0.0235 15. (1.98599) BD ( 2) C 12 - C 14 ( 48.27%) 0.6948* C 12 s( 0.05%)p99.99( 99.95%) 0.0000 -0.0212 -0.0023 0.4437 -0.0178 -0.2212 0.0085 0.8672 -0.0357 ( 51.73%) 0.7192* C 14 s( 0.04%)p99.99( 99.96%) 0.0000 -0.0194 -0.0011 0.3997 -0.0202 -0.2328 0.0101 0.8853 -0.0378 16. (1.98793) BD ( 1) C 14 - H 15 ( 60.42%) 0.7773* C 14 s( 30.24%)p 2.31( 69.76%) -0.0003 0.5498 -0.0118 -0.4711 -0.0169 0.5773 -0.0175 0.3765 0.0035 ( 39.58%) 0.6291* H 15 s(100.00%) 1.0000 0.0010 17. (1.98754) BD ( 1) C 14 - H 16 ( 60.74%) 0.7793* C 14 s( 30.69%)p 2.26( 69.31%) -0.0002 0.5539 -0.0115 -0.3246 -0.0166 -0.7651 0.0088 -0.0426 0.0104 ( 39.26%) 0.6266* H 16 s(100.00%) 1.0000 0.0001 18. (1.99855) CR ( 1) C 1 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 19. (1.99856) CR ( 1) C 4 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 20. (1.99881) CR ( 1) C 6 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 21. (1.99881) CR ( 1) C 9 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 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 14 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. (0.00437) RY*( 1) C 1 s( 0.29%)p99.99( 99.71%) 0.0000 -0.0001 0.0539 -0.0077 -0.5858 -0.0051 0.1275 0.0183 0.7983 25. (0.00140) RY*( 2) C 1 s( 15.58%)p 5.42( 84.42%) 0.0000 -0.0151 0.3944 0.0306 -0.3139 -0.0568 0.7721 0.0212 -0.3808 26. (0.00007) RY*( 3) C 1 s( 0.12%)p99.99( 99.88%) 27. (0.00001) RY*( 4) C 1 s( 83.93%)p 0.19( 16.07%) 28. (0.00081) RY*( 1) H 2 s(100.00%) -0.0009 1.0000 29. (0.00064) RY*( 1) H 3 s(100.00%) -0.0001 1.0000 30. (0.00364) RY*( 1) C 4 s( 0.05%)p99.99( 99.95%) 0.0000 -0.0076 0.0211 0.0039 0.5342 0.0113 0.0732 -0.0110 -0.8417 31. (0.00332) RY*( 2) C 4 s( 0.29%)p99.99( 99.71%) 0.0000 -0.0261 0.0475 -0.0165 0.6299 0.0420 -0.6942 0.0009 0.3412 32. (0.00174) RY*( 3) C 4 s( 13.47%)p 6.42( 86.53%) 0.0000 -0.0019 0.3670 -0.0383 -0.5367 -0.0028 -0.6517 -0.0222 -0.3880 33. (0.00052) RY*( 4) C 4 s( 86.19%)p 0.16( 13.81%) 0.0000 -0.0006 0.9284 0.0062 0.1672 0.0194 0.2926 -0.0091 0.1552 34. (0.00112) RY*( 1) H 5 s(100.00%) -0.0013 1.0000 35. (0.00489) RY*( 1) C 6 s( 0.74%)p99.99( 99.26%) 0.0000 0.0013 0.0858 -0.0093 -0.0253 -0.0212 -0.8298 0.0096 0.5503 36. (0.00114) RY*( 2) C 6 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0059 -0.0043 -0.0203 0.7631 0.0114 -0.3732 0.0034 -0.5270 37. (0.00063) RY*( 3) C 6 s( 7.42%)p12.47( 92.58%) 0.0000 0.0166 0.2719 0.0036 -0.6194 -0.0014 -0.3737 0.0029 -0.6344 38. (0.00021) RY*( 4) C 6 s( 91.85%)p 0.09( 8.15%) 0.0000 -0.0063 0.9584 -0.0016 0.1813 0.0104 0.1786 0.0092 0.1284 39. (0.00139) RY*( 1) H 7 s(100.00%) -0.0009 1.0000 40. (0.00170) RY*( 1) H 8 s(100.00%) -0.0014 1.0000 41. (0.00482) RY*( 1) C 9 s( 0.04%)p99.99( 99.96%) 0.0000 -0.0072 0.0175 -0.0152 -0.7846 0.0069 0.1808 0.0186 0.5922 42. (0.00134) RY*( 2) C 9 s( 0.66%)p99.99( 99.34%) 0.0000 0.0106 0.0804 0.0177 -0.2531 0.0140 -0.9628 0.0033 -0.0435 43. (0.00036) RY*( 3) C 9 s( 15.80%)p 5.33( 84.20%) 0.0000 0.0113 0.3973 -0.0113 0.5314 0.0004 -0.1398 -0.0024 0.7348 44. (0.00027) RY*( 4) C 9 s( 83.52%)p 0.20( 16.48%) 0.0000 -0.0073 0.9139 0.0020 -0.1937 0.0117 0.1421 -0.0044 -0.3270 45. (0.00163) RY*( 1) H 10 s(100.00%) -0.0014 1.0000 46. (0.00138) RY*( 1) H 11 s(100.00%) -0.0008 1.0000 47. (0.00363) RY*( 1) C 12 s( 0.18%)p99.99( 99.82%) 0.0000 -0.0100 0.0413 0.0147 0.0432 -0.0041 -0.9234 -0.0144 -0.3784 48. (0.00355) RY*( 2) C 12 s( 0.09%)p99.99( 99.91%) 0.0000 0.0249 -0.0169 -0.0284 0.9789 -0.0225 0.1110 0.0216 -0.1634 49. (0.00178) RY*( 3) C 12 s( 11.08%)p 8.02( 88.92%) 0.0000 -0.0044 0.3329 0.0350 0.1876 -0.0028 -0.3295 0.0247 0.8623 50. (0.00052) RY*( 4) C 12 s( 88.65%)p 0.13( 11.35%) 0.0000 -0.0004 0.9415 0.0117 -0.0498 -0.0038 0.1598 -0.0191 -0.2915 51. (0.00139) RY*( 1) H 13 s(100.00%) -0.0017 1.0000 52. (0.00439) RY*( 1) C 14 s( 0.32%)p99.99( 99.68%) 0.0000 -0.0002 0.0568 -0.0083 0.0117 0.0166 0.9608 0.0090 0.2702 53. (0.00141) RY*( 2) C 14 s( 15.76%)p 5.34( 84.24%) 0.0000 -0.0151 0.3967 -0.0615 0.8094 -0.0145 0.0840 0.0238 -0.4190 54. (0.00006) RY*( 3) C 14 s( 0.14%)p99.99( 99.86%) 55. (0.00001) RY*( 4) C 14 s( 83.69%)p 0.19( 16.31%) 56. (0.00082) RY*( 1) H 15 s(100.00%) -0.0010 1.0000 57. (0.00064) RY*( 1) H 16 s(100.00%) -0.0001 1.0000 58. (0.00903) BD*( 1) C 1 - H 2 ( 39.38%) 0.6275* C 1 s( 30.31%)p 2.30( 69.69%) 0.0003 -0.5504 0.0119 0.1791 -0.0162 0.3384 0.0174 -0.7414 0.0053 ( 60.62%) -0.7786* H 2 s(100.00%) -1.0000 -0.0009 59. (0.00693) BD*( 1) C 1 - H 3 ( 39.23%) 0.6263* C 1 s( 30.69%)p 2.26( 69.31%) 0.0002 -0.5539 0.0116 -0.5670 -0.0007 0.4017 0.0140 0.4580 -0.0170 ( 60.77%) -0.7796* H 3 s(100.00%) -1.0000 -0.0001 60. (0.01186) BD*( 1) C 1 - C 4 ( 50.88%) 0.7133* C 1 s( 38.95%)p 1.57( 61.05%) 0.0002 0.6235 0.0275 -0.3857 -0.0210 0.6207 0.0488 -0.2708 -0.0185 ( 49.12%) -0.7009* C 4 s( 39.15%)p 1.55( 60.85%) 0.0001 0.6254 0.0214 0.2913 0.0327 -0.6830 -0.0396 0.2334 0.0013 61. (0.01963) BD*( 2) C 1 - C 4 ( 48.70%) 0.6978* C 1 s( 0.13%)p99.99( 99.87%) 0.0000 -0.0362 -0.0026 -0.7040 0.0335 -0.5788 0.0208 -0.4075 0.0203 ( 51.30%) -0.7163* C 4 s( 0.14%)p99.99( 99.86%) 0.0000 -0.0377 -0.0045 -0.7447 0.0301 -0.5014 0.0236 -0.4368 0.0169 62. (0.01394) BD*( 1) C 4 - H 5 ( 38.76%) 0.6226* C 4 s( 28.89%)p 2.46( 71.11%) 0.0004 -0.5372 0.0156 -0.2005 0.0002 -0.3193 0.0032 0.7542 -0.0094 ( 61.24%) -0.7825* H 5 s(100.00%) -1.0000 -0.0013 63. (0.01706) BD*( 1) C 4 - C 6 ( 50.20%) 0.7085* C 4 s( 31.82%)p 2.14( 68.18%) 0.0001 0.5640 -0.0045 -0.5644 0.0006 0.4217 0.0156 0.4303 -0.0060 ( 49.80%) -0.7057* C 6 s( 26.24%)p 2.81( 73.76%) 0.0003 0.5121 0.0096 0.5824 0.0203 -0.4532 0.0008 -0.4389 -0.0005 64. (0.01018) BD*( 1) C 6 - H 7 ( 37.95%) 0.6160* C 6 s( 23.96%)p 3.17( 76.04%) 0.0000 -0.4895 0.0063 -0.2835 0.0016 -0.8180 0.0106 -0.1025 -0.0182 ( 62.05%) -0.7877* H 7 s(100.00%) -1.0000 -0.0009 65. (0.00937) BD*( 1) C 6 - H 8 ( 37.95%) 0.6161* C 6 s( 24.47%)p 3.09( 75.53%) 0.0001 -0.4947 0.0049 0.1183 -0.0038 0.3532 -0.0192 -0.7850 0.0005 ( 62.05%) -0.7877* H 8 s(100.00%) -1.0000 -0.0014 66. (0.01764) BD*( 1) C 6 - C 9 ( 49.99%) 0.7070* C 6 s( 25.31%)p 2.95( 74.69%) -0.0005 -0.5031 -0.0041 0.7523 0.0091 -0.0129 -0.0118 0.4248 -0.0106 ( 50.01%) -0.7072* C 9 s( 25.33%)p 2.95( 74.67%) -0.0005 -0.5033 -0.0041 -0.7568 -0.0002 0.0365 -0.0204 -0.4150 -0.0068 67. (0.01197) BD*( 1) C 9 - H 10 ( 38.09%) 0.6172* C 9 s( 23.79%)p 3.20( 76.21%) 0.0000 -0.4877 0.0062 -0.1348 0.0149 -0.2883 -0.0123 0.8126 -0.0082 ( 61.91%) -0.7868* H 10 s(100.00%) -1.0000 -0.0014 68. (0.00816) BD*( 1) C 9 - H 11 ( 38.14%) 0.6176* C 9 s( 24.43%)p 3.09( 75.57%) 0.0001 -0.4942 0.0051 0.5252 -0.0080 -0.5596 -0.0035 -0.4078 0.0171 ( 61.86%) -0.7865* H 11 s(100.00%) -1.0000 -0.0008 69. (0.01734) BD*( 1) C 9 - C 12 ( 49.50%) 0.7036* C 9 s( 26.44%)p 2.78( 73.56%) -0.0003 -0.5141 -0.0095 0.3641 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 -0.0273 0.0105 70. (0.01438) BD*( 1) C 12 - H 13 ( 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 0.3729 -0.0035 ( 61.67%) -0.7853* H 13 s(100.00%) -1.0000 -0.0017 71. (0.01171) BD*( 1) C 12 - C 14 ( 49.16%) 0.7012* C 12 s( 39.23%)p 1.55( 60.77%) -0.0001 -0.6260 -0.0209 0.6877 0.0413 0.1600 0.0278 -0.3264 -0.0115 ( 50.84%) -0.7130* C 14 s( 39.11%)p 1.56( 60.89%) -0.0002 -0.6248 -0.0274 -0.7133 -0.0499 -0.1627 -0.0104 0.2655 0.0235 72. (0.01836) BD*( 2) C 12 - C 14 ( 51.73%) 0.7192* C 12 s( 0.05%)p99.99( 99.95%) 0.0000 -0.0212 -0.0023 0.4437 -0.0178 -0.2212 0.0085 0.8672 -0.0357 ( 48.27%) -0.6948* C 14 s( 0.04%)p99.99( 99.96%) 0.0000 -0.0194 -0.0011 0.3997 -0.0202 -0.2328 0.0101 0.8853 -0.0378 73. (0.00929) BD*( 1) C 14 - H 15 ( 39.58%) 0.6291* C 14 s( 30.24%)p 2.31( 69.76%) 0.0003 -0.5498 0.0118 0.4711 0.0169 -0.5773 0.0175 -0.3765 -0.0035 ( 60.42%) -0.7773* H 15 s(100.00%) -1.0000 -0.0010 74. (0.00702) BD*( 1) C 14 - H 16 ( 39.26%) 0.6266* C 14 s( 30.69%)p 2.26( 69.31%) 0.0002 -0.5539 0.0115 0.3246 0.0166 0.7651 -0.0088 0.0426 -0.0104 ( 60.74%) -0.7793* H 16 s(100.00%) -1.0000 -0.0001 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 27.2 241.7 28.0 245.4 1.9 -- -- -- 2. BD ( 1) C 1 - H 3 123.5 324.8 122.1 323.8 1.6 -- -- -- 3. BD ( 1) C 1 - C 4 108.6 117.6 110.3 121.3 3.8 73.5 294.1 3.9 4. BD ( 2) C 1 - C 4 108.6 117.6 66.1 39.8 87.0 64.0 33.8 87.2 7. BD ( 1) C 6 - H 7 82.9 71.0 82.0 70.7 1.0 -- -- -- 14. BD ( 1) C 12 - C 14 67.7 193.4 65.8 194.4 2.1 110.3 12.8 2.1 15. BD ( 2) C 12 - C 14 67.7 193.4 150.2 153.5 88.6 152.6 149.6 88.4 16. BD ( 1) C 14 - H 15 63.2 129.1 62.9 131.1 1.8 -- -- -- 17. BD ( 1) C 14 - H 16 93.0 247.1 92.2 245.7 1.6 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 30. RY*( 1) C 4 2.06 2.09 0.059 1. BD ( 1) C 1 - H 2 / 31. RY*( 2) C 4 1.31 1.79 0.043 1. BD ( 1) C 1 - H 2 / 60. BD*( 1) C 1 - C 4 3.02 1.68 0.064 1. BD ( 1) C 1 - H 2 / 62. BD*( 1) C 4 - H 5 5.61 1.44 0.080 2. BD ( 1) C 1 - H 3 / 30. RY*( 1) C 4 2.34 2.09 0.063 2. BD ( 1) C 1 - H 3 / 60. BD*( 1) C 1 - C 4 3.26 1.69 0.066 2. BD ( 1) C 1 - H 3 / 63. BD*( 1) C 4 - C 6 6.72 1.35 0.085 3. BD ( 1) C 1 - C 4 / 35. RY*( 1) C 6 2.50 2.29 0.068 3. BD ( 1) C 1 - C 4 / 58. BD*( 1) C 1 - H 2 2.08 1.74 0.054 3. BD ( 1) C 1 - C 4 / 59. BD*( 1) C 1 - H 3 2.26 1.75 0.056 3. BD ( 1) C 1 - C 4 / 62. BD*( 1) C 4 - H 5 2.75 1.75 0.062 3. BD ( 1) C 1 - C 4 / 63. BD*( 1) C 4 - C 6 3.53 1.65 0.068 4. BD ( 2) C 1 - C 4 / 64. BD*( 1) C 6 - H 7 2.79 1.08 0.049 4. BD ( 2) C 1 - C 4 / 66. BD*( 1) C 6 - C 9 4.25 0.95 0.057 5. BD ( 1) C 4 - H 5 / 24. RY*( 1) C 1 2.17 2.02 0.059 5. BD ( 1) C 4 - H 5 / 35. RY*( 1) C 6 1.31 1.99 0.046 5. BD ( 1) C 4 - H 5 / 58. BD*( 1) C 1 - H 2 5.17 1.44 0.077 5. BD ( 1) C 4 - H 5 / 59. BD*( 1) C 1 - H 3 0.51 1.45 0.024 5. BD ( 1) C 4 - H 5 / 60. BD*( 1) C 1 - C 4 2.85 1.68 0.062 5. BD ( 1) C 4 - H 5 / 65. BD*( 1) C 6 - H 8 2.23 1.41 0.050 6. BD ( 1) C 4 - C 6 / 24. RY*( 1) C 1 2.88 2.13 0.070 6. BD ( 1) C 4 - C 6 / 25. RY*( 2) C 1 0.62 1.79 0.030 6. BD ( 1) C 4 - C 6 / 41. RY*( 1) C 9 1.11 2.09 0.043 6. BD ( 1) C 4 - C 6 / 59. BD*( 1) C 1 - H 3 3.15 1.56 0.063 6. BD ( 1) C 4 - C 6 / 60. BD*( 1) C 1 - C 4 4.10 1.80 0.077 6. BD ( 1) C 4 - C 6 / 62. BD*( 1) C 4 - H 5 0.51 1.56 0.025 6. BD ( 1) C 4 - C 6 / 64. BD*( 1) C 6 - H 7 1.04 1.52 0.036 6. BD ( 1) C 4 - C 6 / 65. BD*( 1) C 6 - H 8 0.72 1.53 0.030 6. BD ( 1) C 4 - C 6 / 66. BD*( 1) C 6 - C 9 0.88 1.39 0.031 6. BD ( 1) C 4 - C 6 / 68. BD*( 1) C 9 - H 11 1.64 1.53 0.045 7. BD ( 1) C 6 - H 7 / 42. RY*( 2) C 9 0.61 1.73 0.029 7. BD ( 1) C 6 - H 7 / 60. BD*( 1) C 1 - C 4 1.96 1.66 0.051 7. BD ( 1) C 6 - H 7 / 61. BD*( 2) C 1 - C 4 3.93 0.90 0.053 7. BD ( 1) C 6 - H 7 / 63. BD*( 1) C 4 - C 6 0.90 1.33 0.031 7. BD ( 1) C 6 - H 7 / 65. BD*( 1) C 6 - H 8 0.53 1.38 0.024 7. BD ( 1) C 6 - H 7 / 69. BD*( 1) C 9 - C 12 3.56 1.33 0.061 8. BD ( 1) C 6 - H 8 / 31. RY*( 2) C 4 0.97 1.77 0.037 8. BD ( 1) C 6 - H 8 / 41. RY*( 1) C 9 0.63 1.95 0.031 8. BD ( 1) C 6 - H 8 / 62. BD*( 1) C 4 - H 5 3.64 1.42 0.064 8. BD ( 1) C 6 - H 8 / 63. BD*( 1) C 4 - C 6 0.72 1.33 0.028 8. BD ( 1) C 6 - H 8 / 64. BD*( 1) C 6 - H 7 0.64 1.38 0.027 8. BD ( 1) C 6 - H 8 / 66. BD*( 1) C 6 - C 9 0.56 1.25 0.024 8. BD ( 1) C 6 - H 8 / 67. BD*( 1) C 9 - H 10 2.66 1.37 0.054 9. BD ( 1) C 6 - C 9 / 32. RY*( 3) C 4 1.06 1.96 0.041 9. BD ( 1) C 6 - C 9 / 48. RY*( 2) C 12 0.68 1.88 0.032 9. BD ( 1) C 6 - C 9 / 49. RY*( 3) C 12 1.00 1.93 0.039 9. BD ( 1) C 6 - C 9 / 60. BD*( 1) C 1 - C 4 0.97 1.75 0.037 9. BD ( 1) C 6 - C 9 / 61. BD*( 2) C 1 - C 4 3.53 0.99 0.053 9. BD ( 1) C 6 - C 9 / 63. BD*( 1) C 4 - C 6 1.05 1.42 0.034 9. BD ( 1) C 6 - C 9 / 64. BD*( 1) C 6 - H 7 0.71 1.47 0.029 9. BD ( 1) C 6 - C 9 / 65. BD*( 1) C 6 - H 8 0.72 1.48 0.029 9. BD ( 1) C 6 - C 9 / 67. BD*( 1) C 9 - H 10 0.70 1.46 0.029 9. BD ( 1) C 6 - C 9 / 68. BD*( 1) C 9 - H 11 0.70 1.48 0.029 9. BD ( 1) C 6 - C 9 / 69. BD*( 1) C 9 - C 12 1.08 1.42 0.035 9. BD ( 1) C 6 - C 9 / 71. BD*( 1) C 12 - C 14 1.04 1.76 0.038 9. BD ( 1) C 6 - C 9 / 72. BD*( 2) C 12 - C 14 3.22 1.00 0.051 10. BD ( 1) C 9 - H 10 / 36. RY*( 2) C 6 0.57 1.70 0.028 10. BD ( 1) C 9 - H 10 / 49. RY*( 3) C 12 0.66 1.84 0.031 10. BD ( 1) C 9 - H 10 / 65. BD*( 1) C 6 - H 8 2.90 1.38 0.057 10. BD ( 1) C 9 - H 10 / 68. BD*( 1) C 9 - H 11 0.55 1.39 0.025 10. BD ( 1) C 9 - H 10 / 69. BD*( 1) C 9 - C 12 0.83 1.33 0.030 10. BD ( 1) C 9 - H 10 / 71. BD*( 1) C 12 - C 14 1.53 1.66 0.045 10. BD ( 1) C 9 - H 10 / 72. BD*( 2) C 12 - C 14 4.29 0.91 0.056 11. BD ( 1) C 9 - H 11 / 36. RY*( 2) C 6 0.54 1.70 0.027 11. BD ( 1) C 9 - H 11 / 48. RY*( 2) C 12 0.99 1.79 0.038 11. BD ( 1) C 9 - H 11 / 63. BD*( 1) C 4 - C 6 3.37 1.33 0.060 11. BD ( 1) C 9 - H 11 / 66. BD*( 1) C 6 - C 9 0.63 1.25 0.025 11. BD ( 1) C 9 - H 11 / 67. BD*( 1) C 9 - H 10 0.57 1.37 0.025 11. BD ( 1) C 9 - H 11 / 69. BD*( 1) C 9 - C 12 0.81 1.33 0.029 11. BD ( 1) C 9 - H 11 / 70. BD*( 1) C 12 - H 13 3.69 1.43 0.065 12. BD ( 1) C 9 - C 12 / 35. RY*( 1) C 6 1.57 2.10 0.051 12. BD ( 1) C 9 - C 12 / 52. RY*( 1) C 14 2.87 2.13 0.070 12. BD ( 1) C 9 - C 12 / 53. RY*( 2) C 14 0.62 1.80 0.030 12. BD ( 1) C 9 - C 12 / 64. BD*( 1) C 6 - H 7 1.57 1.51 0.044 12. BD ( 1) C 9 - C 12 / 66. BD*( 1) C 6 - C 9 0.95 1.39 0.032 12. BD ( 1) C 9 - C 12 / 67. BD*( 1) C 9 - H 10 1.05 1.51 0.036 12. BD ( 1) C 9 - C 12 / 68. BD*( 1) C 9 - H 11 0.78 1.52 0.031 12. BD ( 1) C 9 - C 12 / 70. BD*( 1) C 12 - H 13 0.57 1.57 0.027 12. BD ( 1) C 9 - C 12 / 71. BD*( 1) C 12 - C 14 4.03 1.80 0.076 12. BD ( 1) C 9 - C 12 / 74. BD*( 1) C 14 - H 16 3.16 1.56 0.063 13. BD ( 1) C 12 - H 13 / 41. RY*( 1) C 9 1.34 1.96 0.046 13. BD ( 1) C 12 - H 13 / 52. RY*( 1) C 14 2.18 2.01 0.059 13. BD ( 1) C 12 - H 13 / 68. BD*( 1) C 9 - H 11 2.19 1.41 0.050 13. BD ( 1) C 12 - H 13 / 71. BD*( 1) C 12 - C 14 3.01 1.68 0.064 13. BD ( 1) C 12 - H 13 / 73. BD*( 1) C 14 - H 15 5.27 1.44 0.078 13. BD ( 1) C 12 - H 13 / 74. BD*( 1) C 14 - H 16 0.53 1.44 0.025 14. BD ( 1) C 12 - C 14 / 41. RY*( 1) C 9 2.40 2.27 0.066 14. BD ( 1) C 12 - C 14 / 69. BD*( 1) C 9 - C 12 3.61 1.65 0.069 14. BD ( 1) C 12 - C 14 / 70. BD*( 1) C 12 - H 13 2.84 1.76 0.063 14. BD ( 1) C 12 - C 14 / 73. BD*( 1) C 14 - H 15 2.10 1.74 0.054 14. BD ( 1) C 12 - C 14 / 74. BD*( 1) C 14 - H 16 2.27 1.75 0.056 15. BD ( 2) C 12 - C 14 / 66. BD*( 1) C 6 - C 9 3.85 0.95 0.054 15. BD ( 2) C 12 - C 14 / 67. BD*( 1) C 9 - H 10 3.29 1.07 0.053 16. BD ( 1) C 14 - H 15 / 47. RY*( 1) C 12 2.43 2.07 0.063 16. BD ( 1) C 14 - H 15 / 48. RY*( 2) C 12 0.85 1.81 0.035 16. BD ( 1) C 14 - H 15 / 70. BD*( 1) C 12 - H 13 5.41 1.46 0.079 16. BD ( 1) C 14 - H 15 / 71. BD*( 1) C 12 - C 14 3.00 1.69 0.063 17. BD ( 1) C 14 - H 16 / 47. RY*( 1) C 12 2.07 2.07 0.059 17. BD ( 1) C 14 - H 16 / 48. RY*( 2) C 12 0.75 1.81 0.033 17. BD ( 1) C 14 - H 16 / 69. BD*( 1) C 9 - C 12 6.73 1.35 0.085 17. BD ( 1) C 14 - H 16 / 71. BD*( 1) C 12 - C 14 3.30 1.69 0.067 18. CR ( 1) C 1 / 28. RY*( 1) H 2 1.69 11.92 0.127 18. CR ( 1) C 1 / 29. RY*( 1) H 3 1.70 11.90 0.127 18. CR ( 1) C 1 / 31. RY*( 2) C 4 4.83 12.08 0.216 18. CR ( 1) C 1 / 32. RY*( 3) C 4 0.69 12.18 0.082 18. CR ( 1) C 1 / 33. RY*( 4) C 4 0.56 12.71 0.075 18. CR ( 1) C 1 / 60. BD*( 1) C 1 - C 4 1.64 11.97 0.126 18. CR ( 1) C 1 / 62. BD*( 1) C 4 - H 5 0.62 11.73 0.076 18. CR ( 1) C 1 / 63. BD*( 1) C 4 - C 6 0.80 11.64 0.087 19. CR ( 1) C 4 / 25. RY*( 2) C 1 5.51 11.98 0.229 19. CR ( 1) C 4 / 34. RY*( 1) H 5 1.56 11.91 0.122 19. CR ( 1) C 4 / 36. RY*( 2) C 6 1.98 12.02 0.138 19. CR ( 1) C 4 / 58. BD*( 1) C 1 - H 2 0.53 11.74 0.071 19. CR ( 1) C 4 / 60. BD*( 1) C 1 - C 4 1.34 11.98 0.113 20. CR ( 1) C 6 / 30. RY*( 1) C 4 0.91 12.39 0.095 20. CR ( 1) C 6 / 31. RY*( 2) C 4 0.85 12.09 0.090 20. CR ( 1) C 6 / 39. RY*( 1) H 7 1.29 11.99 0.111 20. CR ( 1) C 6 / 40. RY*( 1) H 8 1.34 12.00 0.113 20. CR ( 1) C 6 / 43. RY*( 3) C 9 1.42 12.26 0.118 21. CR ( 1) C 9 / 37. RY*( 3) C 6 1.24 12.17 0.110 21. CR ( 1) C 9 / 45. RY*( 1) H 10 1.29 12.00 0.111 21. CR ( 1) C 9 / 46. RY*( 1) H 11 1.31 11.99 0.112 21. CR ( 1) C 9 / 47. RY*( 1) C 12 1.11 12.37 0.105 21. CR ( 1) C 9 / 48. RY*( 2) C 12 0.62 12.12 0.078 21. CR ( 1) C 9 / 50. RY*( 4) C 12 0.50 12.74 0.071 22. CR ( 1) C 12 / 42. RY*( 2) C 9 1.98 12.05 0.138 22. CR ( 1) C 12 / 51. RY*( 1) H 13 1.68 11.92 0.126 22. CR ( 1) C 12 / 53. RY*( 2) C 14 5.49 11.98 0.229 22. CR ( 1) C 12 / 71. BD*( 1) C 12 - C 14 1.35 11.98 0.114 22. CR ( 1) C 12 / 73. BD*( 1) C 14 - H 15 0.55 11.73 0.072 23. CR ( 1) C 14 / 48. RY*( 2) C 12 4.54 12.10 0.209 23. CR ( 1) C 14 / 49. RY*( 3) C 12 0.79 12.15 0.088 23. CR ( 1) C 14 / 50. RY*( 4) C 12 0.65 12.72 0.081 23. CR ( 1) C 14 / 56. RY*( 1) H 15 1.67 11.92 0.126 23. CR ( 1) C 14 / 57. RY*( 1) H 16 1.70 11.90 0.127 23. CR ( 1) C 14 / 69. BD*( 1) C 9 - C 12 0.80 11.64 0.087 23. CR ( 1) C 14 / 70. BD*( 1) C 12 - H 13 0.61 11.74 0.076 23. CR ( 1) C 14 / 71. BD*( 1) C 12 - C 14 1.64 11.98 0.125 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10) 1. BD ( 1) C 1 - H 2 1.98757 -0.70040 62(v),60(g),30(v),31(v) 2. BD ( 1) C 1 - H 3 1.98746 -0.70211 63(v),60(g),30(v) 3. BD ( 1) C 1 - C 4 1.98817 -1.00219 63(g),62(g),35(v),59(g) 58(g) 4. BD ( 2) C 1 - C 4 1.98514 -0.37581 66(v),64(v) 5. BD ( 1) C 4 - H 5 1.98221 -0.69863 58(v),60(g),65(v),24(v) 35(v),59(v) 6. BD ( 1) C 4 - C 6 1.98392 -0.81425 60(g),59(v),24(v),68(v) 41(v),64(g),66(g),65(g) 25(v),62(g) 7. BD ( 1) C 6 - H 7 1.97933 -0.67329 61(v),69(v),60(v),63(g) 42(v),65(g) 8. BD ( 1) C 6 - H 8 1.98699 -0.67649 62(v),67(v),31(v),63(g) 64(g),41(v),66(g) 9. BD ( 1) C 6 - C 9 1.97584 -0.76492 61(v),72(v),69(g),32(v) 63(g),71(v),49(v),60(v) 65(g),64(g),67(g),68(g) 48(v) 10. BD ( 1) C 9 - H 10 1.98075 -0.67364 72(v),65(v),71(v),69(g) 49(v),36(v),68(g) 11. BD ( 1) C 9 - H 11 1.98622 -0.67658 70(v),63(v),48(v),69(g) 66(g),67(g),36(v) 12. BD ( 1) C 9 - C 12 1.98373 -0.81058 71(g),74(v),52(v),64(v) 35(v),67(g),66(g),68(g) 53(v),70(g) 13. BD ( 1) C 12 - H 13 1.98175 -0.69330 73(v),71(g),52(v),68(v) 41(v),74(v) 14. BD ( 1) C 12 - C 14 1.98814 -0.99848 69(g),70(g),41(v),74(g) 73(g) 15. BD ( 2) C 12 - C 14 1.98599 -0.36976 66(v),67(v) 16. BD ( 1) C 14 - H 15 1.98793 -0.69711 70(v),71(g),47(v),48(v) 17. BD ( 1) C 14 - H 16 1.98754 -0.69760 69(v),71(g),47(v),48(v) 18. CR ( 1) C 1 1.99855 -10.98871 31(v),29(v),28(v),60(g) 63(v),32(v),62(v),33(v) 19. CR ( 1) C 4 1.99856 -10.99830 25(v),36(v),34(v),60(g) 58(v) 20. CR ( 1) C 6 1.99881 -11.00145 43(v),40(v),39(v),30(v) 31(v) 21. CR ( 1) C 9 1.99881 -11.00132 46(v),45(v),37(v),47(v) 48(v),50(v) 22. CR ( 1) C 12 1.99856 -10.99237 53(v),42(v),51(v),71(g) 73(v) 23. CR ( 1) C 14 1.99856 -10.98440 48(v),57(v),56(v),71(g) 69(v),49(v),50(v),70(v) 24. RY*( 1) C 1 0.00437 1.31796 25. RY*( 2) C 1 0.00140 0.97854 26. RY*( 3) C 1 0.00007 1.02998 27. RY*( 4) C 1 0.00001 1.61951 28. RY*( 1) H 2 0.00081 0.92761 29. RY*( 1) H 3 0.00064 0.91286 30. RY*( 1) C 4 0.00364 1.38660 31. RY*( 2) C 4 0.00332 1.08889 32. RY*( 3) C 4 0.00174 1.19449 33. RY*( 4) C 4 0.00052 1.71791 34. RY*( 1) H 5 0.00112 0.90972 35. RY*( 1) C 6 0.00489 1.29041 36. RY*( 2) C 6 0.00114 1.02520 37. RY*( 3) C 6 0.00063 1.16689 38. RY*( 4) C 6 0.00021 2.15295 39. RY*( 1) H 7 0.00139 0.98860 40. RY*( 1) H 8 0.00170 0.99403 41. RY*( 1) C 9 0.00482 1.27083 42. RY*( 2) C 9 0.00134 1.05333 43. RY*( 3) C 9 0.00036 1.26047 44. RY*( 4) C 9 0.00027 2.04429 45. RY*( 1) H 10 0.00163 0.99833 46. RY*( 1) H 11 0.00138 0.99226 47. RY*( 1) C 12 0.00363 1.36901 48. RY*( 2) C 12 0.00355 1.11727 49. RY*( 3) C 12 0.00178 1.16184 50. RY*( 4) C 12 0.00052 1.73895 51. RY*( 1) H 13 0.00139 0.93221 52. RY*( 1) C 14 0.00439 1.31867 53. RY*( 2) C 14 0.00141 0.98731 54. RY*( 3) C 14 0.00006 1.03038 55. RY*( 4) C 14 0.00001 1.62101 56. RY*( 1) H 15 0.00082 0.93192 57. RY*( 1) H 16 0.00064 0.91732 58. BD*( 1) C 1 - H 2 0.00903 0.74159 59. BD*( 1) C 1 - H 3 0.00693 0.74754 60. BD*( 1) C 1 - C 4 0.01186 0.98292 61. BD*( 2) C 1 - C 4 0.01963 0.22970 62. BD*( 1) C 4 - H 5 0.01394 0.74302 63. BD*( 1) C 4 - C 6 0.01706 0.65238 64. BD*( 1) C 6 - H 7 0.01018 0.70325 65. BD*( 1) C 6 - H 8 0.00937 0.71080 66. BD*( 1) C 6 - C 9 0.01764 0.57654 67. BD*( 1) C 9 - H 10 0.01197 0.69619 68. BD*( 1) C 9 - H 11 0.00816 0.71183 69. BD*( 1) C 9 - C 12 0.01734 0.65649 70. BD*( 1) C 12 - H 13 0.01438 0.75813 71. BD*( 1) C 12 - C 14 0.01171 0.99118 72. BD*( 2) C 12 - C 14 0.01836 0.23345 73. BD*( 1) C 14 - H 15 0.00929 0.74243 74. BD*( 1) C 14 - H 16 0.00702 0.75118 ------------------------------- Total Lewis 45.73054 ( 99.4142%) Valence non-Lewis 0.21386 ( 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|18-Feb-2010|0||# hf/3-21g pop=( nbo,full) geom=connectivity||Title Card Required||0,1|C|H,1,1.07446758 |H,1,1.0734511,2,116.37453004|C,1,1.31647736,3,121.84484239,2,179.8185 4888,0|H,4,1.07724892,1,119.67112952,3,0.19310389,0|C,4,1.50924407,1,1 25.02463578,3,179.84937263,0|H,6,1.08669312,4,109.06863784,1,122.85410 526,0|H,6,1.08363562,4,110.2830286,1,4.55921003,0|C,6,1.55327673,4,111 .86936704,1,-117.17074023,0|H,9,1.08716946,6,108.64185432,4,-53.540954 65,0|H,9,1.08436383,6,109.31656325,4,-170.61649151,0|C,9,1.50842217,6, 111.77751109,4,67.68210838,0|H,12,1.07507607,9,115.54976717,6,-58.2403 7129,0|C,12,1.3163093,9,124.53178015,6,120.82663104,0|H,14,1.07480604, 12,121.96165614,9,0.64663165,0|H,14,1.07348249,12,121.77646516,9,-179. 43998742,0||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6926611|RMSD=6. 285e-006|Thermal=0.|Dipole=-0.0418331,0.1002486,-0.0788287|PG=C01 [X(C 6H10)]||@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 18 02:45:19 2010.