Entering Link 1 = C:\G09W\l1.exe PID= 6556. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 24-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\mc1210\Desktop\lab\benzene\benzene_po.chk ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.31667 0.91175 0.00007 C -0.92039 0.91172 0.00058 C -0.22224 2.1207 -0.00009 C -0.92036 3.32995 -0.00102 C -2.31644 3.32998 -0.00142 C -3.01468 2.12083 -0.00098 H -2.85966 -0.02882 0.00044 H -0.37751 -0.02893 0.00137 H 0.86381 2.1208 0.00016 H -0.37713 4.27038 -0.00145 H -2.85953 4.2705 -0.00224 H -4.10074 2.121 -0.00134 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.316667 0.911755 0.000074 2 6 0 -0.920386 0.911724 0.000584 3 6 0 -0.222244 2.120702 -0.000090 4 6 0 -0.920359 3.329950 -0.001022 5 6 0 -2.316435 3.329979 -0.001417 6 6 0 -3.014682 2.120831 -0.000985 7 1 0 -2.859665 -0.028818 0.000436 8 1 0 -0.377512 -0.028930 0.001374 9 1 0 0.863808 2.120802 0.000164 10 1 0 -0.377127 4.270381 -0.001451 11 1 0 -2.859526 4.270501 -0.002242 12 1 0 -4.100742 2.120998 -0.001335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396281 0.000000 3 C 2.418298 1.396077 0.000000 4 C 2.792373 2.418227 1.396297 0.000000 5 C 2.418225 2.792295 2.418262 1.396077 0.000000 6 C 1.396099 2.418267 2.792438 2.418297 1.396276 7 H 1.086059 2.155324 3.402415 3.878432 3.402443 8 H 2.155276 1.086068 2.155233 3.402465 3.878364 9 H 3.402531 2.155277 1.086052 2.155294 3.402361 10 H 3.878426 3.402309 2.155251 1.086053 2.155289 11 H 3.402334 3.878357 3.402484 2.155228 1.086062 12 H 2.155271 3.402500 3.878498 3.402411 2.155316 6 7 8 9 10 6 C 0.000000 7 H 2.155232 0.000000 8 H 3.402374 2.482153 0.000000 9 H 3.878491 4.299432 2.482383 0.000000 10 H 3.402537 4.964485 4.299312 2.482058 0.000000 11 H 2.155263 4.299320 4.964426 4.299353 2.482399 12 H 1.086060 2.482335 4.299377 4.964550 4.299436 11 12 11 H 0.000000 12 H 2.482133 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6910655 5.6906829 2.8454371 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2669253176 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27461884. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258211856 A.U. after 11 cycles Convg = 0.5493D-08 -V/T = 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18792 -10.18766 -10.18766 -10.18711 -10.18710 Alpha occ. eigenvalues -- -10.18684 -0.84678 -0.74005 -0.74005 -0.59741 Alpha occ. eigenvalues -- -0.59740 -0.51795 -0.45822 -0.43855 -0.41657 Alpha occ. eigenvalues -- -0.41656 -0.35999 -0.33963 -0.33960 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00268 0.09117 0.14516 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18188 0.19075 0.30073 Alpha virt. eigenvalues -- 0.30074 0.31820 0.31823 0.46726 0.52699 Alpha virt. eigenvalues -- 0.54835 0.55039 0.56116 0.59184 0.60125 Alpha virt. eigenvalues -- 0.60126 0.60152 0.60155 0.62467 0.62468 Alpha virt. eigenvalues -- 0.66712 0.66713 0.74251 0.81990 0.81990 Alpha virt. eigenvalues -- 0.82633 0.84427 0.84428 0.92465 0.93700 Alpha virt. eigenvalues -- 0.93702 0.95846 1.07891 1.07894 1.12962 Alpha virt. eigenvalues -- 1.12966 1.20180 1.26174 1.30038 1.40666 Alpha virt. eigenvalues -- 1.40668 1.42836 1.42839 1.43163 1.43164 Alpha virt. eigenvalues -- 1.75003 1.75785 1.81489 1.88215 1.92376 Alpha virt. eigenvalues -- 1.92379 1.96916 1.96916 1.97803 1.97805 Alpha virt. eigenvalues -- 2.02384 2.07419 2.07420 2.29654 2.29656 Alpha virt. eigenvalues -- 2.35667 2.35674 2.36699 2.41104 2.41494 Alpha virt. eigenvalues -- 2.41498 2.44331 2.44333 2.49463 2.49466 Alpha virt. eigenvalues -- 2.52598 2.59337 2.60038 2.60039 2.65791 Alpha virt. eigenvalues -- 2.77198 2.81149 2.81154 3.04931 3.04936 Alpha virt. eigenvalues -- 3.19267 3.23529 3.24816 3.24817 3.39482 Alpha virt. eigenvalues -- 3.50926 3.50928 3.95295 4.13049 4.16187 Alpha virt. eigenvalues -- 4.16188 4.43906 4.43906 4.83095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18792 -10.18766 -10.18766 -10.18711 -10.18710 1 1 C 1S 0.40618 -0.36750 -0.43880 -0.37784 -0.43216 2 2S 0.01979 -0.01821 -0.02175 -0.01901 -0.02175 3 2PX -0.00007 -0.00020 0.00017 0.00009 -0.00020 4 2PY -0.00012 0.00011 -0.00010 -0.00019 -0.00004 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00255 0.00369 0.00445 0.00762 0.00873 7 3PX 0.00017 0.00113 -0.00066 -0.00011 0.00183 8 3PY 0.00030 -0.00034 0.00078 0.00205 0.00122 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00401 0.00351 0.00425 0.00340 0.00373 11 4YY -0.00395 0.00353 0.00416 0.00327 0.00390 12 4ZZ -0.00407 0.00357 0.00426 0.00358 0.00410 13 4XY 0.00006 -0.00005 -0.00002 0.00008 -0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.40489 0.19680 -0.53752 -0.18609 0.54298 17 2S 0.01973 0.00975 -0.02664 -0.00936 0.02732 18 2PX 0.00007 -0.00024 -0.00009 -0.00016 -0.00015 19 2PY -0.00012 -0.00014 -0.00005 -0.00016 0.00011 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00253 -0.00197 0.00541 0.00372 -0.01095 22 3PX -0.00018 0.00129 0.00024 0.00080 0.00165 23 3PY 0.00030 0.00058 0.00061 0.00142 -0.00190 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00400 -0.00186 0.00519 0.00173 -0.00474 26 4YY -0.00394 -0.00191 0.00512 0.00155 -0.00484 27 4ZZ -0.00406 -0.00191 0.00522 0.00176 -0.00515 28 4XY -0.00006 -0.00004 0.00004 -0.00008 0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.40537 0.56531 -0.09919 0.56163 -0.11085 32 2S 0.01975 0.02802 -0.00492 0.02826 -0.00558 33 2PX 0.00014 0.00000 0.00000 -0.00018 0.00004 34 2PY 0.00000 -0.00005 -0.00030 0.00004 0.00023 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00255 -0.00573 0.00102 -0.01130 0.00225 37 3PX -0.00035 0.00044 -0.00008 0.00254 -0.00051 38 3PY 0.00000 0.00026 0.00148 -0.00028 -0.00145 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00391 -0.00537 0.00094 -0.00500 0.00099 41 4YY -0.00403 -0.00547 0.00096 -0.00492 0.00097 42 4ZZ -0.00406 -0.00549 0.00096 -0.00532 0.00105 43 4XY 0.00000 0.00001 0.00004 -0.00003 -0.00013 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.40373 0.36790 0.44004 -0.37638 -0.43181 47 2S 0.01967 0.01823 0.02181 -0.01893 -0.02173 48 2PX 0.00007 -0.00020 0.00017 -0.00009 0.00020 49 2PY 0.00012 0.00011 -0.00010 0.00019 0.00004 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00253 -0.00368 -0.00446 0.00755 0.00868 52 3PX -0.00017 0.00113 -0.00066 0.00012 -0.00182 53 3PY -0.00030 -0.00034 0.00078 -0.00202 -0.00120 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00398 -0.00352 -0.00426 0.00339 0.00373 56 4YY -0.00393 -0.00354 -0.00418 0.00326 0.00389 57 4ZZ -0.00405 -0.00357 -0.00427 0.00357 0.00409 58 4XY 0.00006 0.00005 0.00002 0.00008 -0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.40370 -0.19391 0.53870 -0.18766 0.54225 62 2S 0.01967 -0.00961 0.02670 -0.00944 0.02728 63 2PX -0.00007 -0.00024 -0.00009 0.00016 0.00015 64 2PY 0.00012 -0.00014 -0.00005 0.00016 -0.00011 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00252 0.00193 -0.00542 0.00379 -0.01089 67 3PX 0.00017 0.00129 0.00024 -0.00078 -0.00164 68 3PY -0.00031 0.00059 0.00061 -0.00144 0.00187 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00398 0.00184 -0.00520 0.00175 -0.00474 71 4YY -0.00393 0.00188 -0.00513 0.00157 -0.00484 72 4ZZ -0.00405 0.00188 -0.00523 0.00178 -0.00514 73 4XY -0.00006 0.00004 -0.00004 -0.00008 0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.40692 -0.56477 0.10063 0.56244 -0.10801 77 2S 0.01983 -0.02799 0.00499 0.02830 -0.00543 78 2PX -0.00014 0.00000 0.00000 0.00018 -0.00003 79 2PY 0.00000 -0.00005 -0.00030 -0.00004 -0.00023 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00257 0.00573 -0.00103 -0.01135 0.00217 82 3PX 0.00034 0.00045 -0.00008 -0.00256 0.00048 83 3PY 0.00000 0.00026 0.00148 0.00028 0.00145 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00393 0.00536 -0.00096 -0.00500 0.00096 86 4YY -0.00404 0.00546 -0.00097 -0.00492 0.00095 87 4ZZ -0.00408 0.00549 -0.00098 -0.00533 0.00102 88 4XY 0.00000 -0.00001 -0.00004 -0.00003 -0.00013 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00020 0.00019 0.00022 0.00020 0.00023 92 2S 0.00089 -0.00054 -0.00064 -0.00033 -0.00037 93 3PX -0.00002 0.00004 0.00003 0.00009 0.00006 94 3PY -0.00003 0.00006 0.00008 0.00010 0.00014 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00020 -0.00010 0.00027 0.00010 -0.00029 97 2S 0.00089 0.00029 -0.00079 -0.00016 0.00047 98 3PX 0.00002 0.00003 -0.00005 -0.00006 0.00009 99 3PY -0.00003 -0.00003 0.00009 0.00004 -0.00017 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00020 -0.00029 0.00005 -0.00030 0.00006 102 2S 0.00089 0.00083 -0.00014 0.00049 -0.00009 103 3PX 0.00003 0.00011 -0.00002 0.00020 -0.00004 104 3PY 0.00000 0.00000 0.00001 0.00001 0.00003 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00020 -0.00019 -0.00022 0.00020 0.00023 107 2S 0.00089 0.00055 0.00065 -0.00033 -0.00038 108 3PX 0.00002 0.00004 0.00003 -0.00009 -0.00006 109 3PY 0.00003 0.00005 0.00008 -0.00010 -0.00014 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00020 0.00010 -0.00027 0.00010 -0.00029 112 2S 0.00089 -0.00029 0.00080 -0.00016 0.00047 113 3PX -0.00002 0.00003 -0.00005 0.00006 -0.00009 114 3PY 0.00003 -0.00003 0.00009 -0.00004 0.00017 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00021 0.00029 -0.00005 -0.00030 0.00006 117 2S 0.00089 -0.00083 0.00015 0.00048 -0.00009 118 3PX -0.00003 0.00011 -0.00002 -0.00020 0.00004 119 3PY 0.00000 0.00000 0.00001 -0.00001 -0.00003 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18684 -0.84678 -0.74005 -0.74005 -0.59741 1 1 C 1S 0.40448 -0.09417 -0.07381 0.10838 0.08846 2 2S 0.02094 0.18013 0.14547 -0.21362 -0.18300 3 2PX 0.00011 0.03117 -0.07547 -0.06629 -0.06168 4 2PY 0.00018 0.05402 0.05965 0.01469 0.10244 5 2PZ 0.00000 -0.00003 -0.00007 -0.00003 -0.00009 6 3S -0.02012 0.11181 0.10784 -0.15835 -0.14194 7 3PX -0.00423 0.00434 -0.01270 -0.00635 -0.00314 8 3PY -0.00732 0.00751 0.00485 0.00729 0.04771 9 3PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00003 10 4XX -0.00333 0.00237 -0.00644 -0.00541 0.00152 11 4YY -0.00336 0.00092 0.00547 0.00683 0.00723 12 4ZZ -0.00363 -0.01068 -0.00729 0.01070 0.00706 13 4XY -0.00004 -0.00145 -0.00654 -0.00031 -0.00436 14 4XZ 0.00000 0.00001 0.00000 -0.00001 0.00000 15 4YZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 16 2 C 1S -0.40580 -0.09417 0.05700 0.11809 0.00115 17 2S -0.02100 0.18014 -0.11234 -0.23275 -0.00237 18 2PX 0.00011 -0.03116 -0.08445 0.05442 0.17744 19 2PY -0.00019 0.05402 -0.06116 0.00572 0.10331 20 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2S 0.00000 -0.00018 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00002 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 10 H 1S 0.22184 107 2S 0.12068 0.17049 108 3PX 0.00000 0.00000 0.00023 109 3PY 0.00000 0.00000 0.00000 0.00043 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 111 11 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 112 2S -0.00090 -0.00453 -0.00005 0.00000 0.00000 113 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 H 1S 0.22184 112 2S 0.12068 0.17050 113 3PX 0.00000 0.00000 0.00023 114 3PY 0.00000 0.00000 0.00000 0.00043 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00453 -0.00001 -0.00004 0.00000 118 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.22183 117 2S 0.12067 0.17048 118 3PX 0.00000 0.00000 0.00054 119 3PY 0.00000 0.00000 0.00000 0.00013 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71314 3 2PX 0.75743 4 2PY 0.74958 5 2PZ 0.56284 6 3S 0.50814 7 3PX 0.17714 8 3PY 0.20203 9 3PZ 0.42621 10 4XX -0.00045 11 4YY -0.00025 12 4ZZ -0.02442 13 4XY 0.01292 14 4XZ 0.00510 15 4YZ 0.00310 16 2 C 1S 1.99192 17 2S 0.71314 18 2PX 0.75743 19 2PY 0.74958 20 2PZ 0.56285 21 3S 0.50813 22 3PX 0.17713 23 3PY 0.20203 24 3PZ 0.42620 25 4XX -0.00045 26 4YY -0.00025 27 4ZZ -0.02442 28 4XY 0.01291 29 4XZ 0.00510 30 4YZ 0.00310 31 3 C 1S 1.99192 32 2S 0.71314 33 2PX 0.74561 34 2PY 0.76141 35 2PZ 0.56283 36 3S 0.50812 37 3PX 0.21449 38 3PY 0.16469 39 3PZ 0.42624 40 4XX 0.00086 41 4YY 0.00047 42 4ZZ -0.02442 43 4XY 0.01090 44 4XZ 0.00210 45 4YZ 0.00610 46 4 C 1S 1.99192 47 2S 0.71314 48 2PX 0.75749 49 2PY 0.74952 50 2PZ 0.56284 51 3S 0.50813 52 3PX 0.17709 53 3PY 0.20208 54 3PZ 0.42621 55 4XX -0.00044 56 4YY -0.00026 57 4ZZ -0.02442 58 4XY 0.01292 59 4XZ 0.00510 60 4YZ 0.00310 61 5 C 1S 1.99192 62 2S 0.71314 63 2PX 0.75749 64 2PY 0.74952 65 2PZ 0.56285 66 3S 0.50813 67 3PX 0.17709 68 3PY 0.20207 69 3PZ 0.42620 70 4XX -0.00044 71 4YY -0.00026 72 4ZZ -0.02442 73 4XY 0.01292 74 4XZ 0.00510 75 4YZ 0.00310 76 6 C 1S 1.99192 77 2S 0.71314 78 2PX 0.74560 79 2PY 0.76141 80 2PZ 0.56283 81 3S 0.50812 82 3PX 0.21450 83 3PY 0.16469 84 3PZ 0.42624 85 4XX 0.00086 86 4YY 0.00047 87 4ZZ -0.02442 88 4XY 0.01090 89 4XZ 0.00210 90 4YZ 0.00610 91 7 H 1S 0.53873 92 2S 0.36398 93 3PX 0.00351 94 3PY 0.00662 95 3PZ 0.00275 96 8 H 1S 0.53873 97 2S 0.36398 98 3PX 0.00351 99 3PY 0.00662 100 3PZ 0.00275 101 9 H 1S 0.53873 102 2S 0.36396 103 3PX 0.00818 104 3PY 0.00195 105 3PZ 0.00275 106 10 H 1S 0.53873 107 2S 0.36397 108 3PX 0.00351 109 3PY 0.00662 110 3PZ 0.00275 111 11 H 1S 0.53873 112 2S 0.36398 113 3PX 0.00351 114 3PY 0.00662 115 3PZ 0.00275 116 12 H 1S 0.53873 117 2S 0.36396 118 3PX 0.00818 119 3PY 0.00195 120 3PZ 0.00275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803167 0.549447 -0.035801 -0.040527 -0.035801 0.549611 2 C 0.549447 4.803154 0.549625 -0.035801 -0.040531 -0.035803 3 C -0.035801 0.549625 4.803176 0.549451 -0.035803 -0.040519 4 C -0.040527 -0.035801 0.549451 4.803161 0.549611 -0.035801 5 C -0.035801 -0.040531 -0.035803 0.549611 4.803150 0.549463 6 C 0.549611 -0.035803 -0.040519 -0.035801 0.549463 4.803179 7 H 0.368562 -0.042251 0.004829 0.000601 0.004829 -0.042253 8 H -0.042256 0.368560 -0.042254 0.004829 0.000601 0.004829 9 H 0.004828 -0.042249 0.368562 -0.042252 0.004829 0.000600 10 H 0.000601 0.004830 -0.042255 0.368563 -0.042251 0.004828 11 H 0.004830 0.000601 0.004829 -0.042256 0.368561 -0.042255 12 H -0.042250 0.004829 0.000600 0.004829 -0.042249 0.368562 7 8 9 10 11 12 1 C 0.368562 -0.042256 0.004828 0.000601 0.004830 -0.042250 2 C -0.042251 0.368560 -0.042249 0.004830 0.000601 0.004829 3 C 0.004829 -0.042254 0.368562 -0.042255 0.004829 0.000600 4 C 0.000601 0.004829 -0.042252 0.368563 -0.042256 0.004829 5 C 0.004829 0.000601 0.004829 -0.042251 0.368561 -0.042249 6 C -0.042253 0.004829 0.000600 0.004828 -0.042255 0.368562 7 H 0.634538 -0.006456 -0.000189 0.000015 -0.000189 -0.006454 8 H -0.006456 0.634552 -0.006454 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006454 0.634520 -0.006455 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006455 0.634539 -0.006455 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006455 0.634553 -0.006455 12 H -0.006454 -0.000189 0.000015 -0.000189 -0.006455 0.634519 Mulliken atomic charges: 1 1 C -0.084411 2 C -0.084409 3 C -0.084442 4 C -0.084408 5 C -0.084409 6 C -0.084442 7 H 0.084418 8 H 0.084411 9 H 0.084432 10 H 0.084417 11 H 0.084411 12 H 0.084433 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000007 2 C 0.000002 3 C -0.000010 4 C 0.000009 5 C 0.000001 6 C -0.000009 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1525.5554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4721 YY= -31.4731 ZZ= -38.5312 XY= 0.0005 XZ= 0.0024 YZ= -0.0047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3534 YY= 2.3523 ZZ= -4.7057 XY= 0.0005 XZ= 0.0024 YZ= -0.0047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 152.8091 YYY= -200.2498 ZZZ= 0.0554 XYY= 50.9402 XXY= -66.7455 XXZ= 0.0068 XZZ= 62.3613 YZZ= -81.7178 YYZ= -0.0046 XYZ= 0.0122 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -765.3057 YYYY= -1120.0718 ZZZZ= -39.8988 XXXY= 324.0715 XXXZ= -0.0812 YYYX= 324.1036 YYYZ= 0.0911 ZZZX= -0.1350 ZZZY= 0.2081 XXYY= -314.2188 XXZZ= -161.3396 YYZZ= -233.7162 XXYZ= 0.0225 YYXZ= 0.0076 ZZXY= 132.2566 N-N= 2.032669253176D+02 E-N=-9.439055708747D+02 KE= 2.299468312448D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187924 15.870315 2 O -10.187659 15.875472 3 O -10.187657 15.875471 4 O -10.187106 15.885358 5 O -10.187103 15.885358 6 O -10.186838 15.893477 7 O -0.846780 1.490485 8 O -0.740055 1.605420 9 O -0.740049 1.605436 10 O -0.597406 1.464536 11 O -0.597403 1.464498 12 O -0.517950 0.936811 13 O -0.458217 1.301997 14 O -0.438545 1.446493 15 O -0.416575 1.212110 16 O -0.416562 1.212136 17 O -0.359986 0.932307 18 O -0.339628 1.390295 19 O -0.339600 1.390306 20 O -0.246913 1.117550 21 O -0.246908 1.117586 22 V 0.002670 1.352464 23 V 0.002678 1.352462 24 V 0.091172 0.908910 25 V 0.145164 0.956702 26 V 0.145166 0.956709 27 V 0.161905 1.640303 28 V 0.181870 1.212411 29 V 0.181880 1.212394 30 V 0.190748 1.131388 31 V 0.300730 1.472883 32 V 0.300738 1.472923 33 V 0.318203 1.525527 34 V 0.318231 1.525503 35 V 0.467256 1.458972 36 V 0.526987 1.993618 37 V 0.548351 2.908080 38 V 0.550394 1.681350 39 V 0.561159 1.935979 40 V 0.591838 1.506247 41 V 0.601252 2.488837 42 V 0.601260 2.488823 43 V 0.601520 2.040089 44 V 0.601551 2.040045 45 V 0.624669 1.981536 46 V 0.624677 1.981570 47 V 0.667123 2.202993 48 V 0.667128 2.202985 49 V 0.742515 2.250316 50 V 0.819895 2.601635 51 V 0.819903 2.601586 52 V 0.826329 2.918601 53 V 0.844275 2.381441 54 V 0.844281 2.381469 55 V 0.924653 2.493132 56 V 0.936998 2.434551 57 V 0.937017 2.434649 58 V 0.958463 2.939290 59 V 1.078915 2.075266 60 V 1.078938 2.075301 61 V 1.129619 2.258520 62 V 1.129662 2.258528 63 V 1.201802 2.358500 64 V 1.261739 2.396468 65 V 1.300375 2.363396 66 V 1.406659 2.491292 67 V 1.406675 2.491306 68 V 1.428362 2.555568 69 V 1.428393 2.555602 70 V 1.431627 2.479009 71 V 1.431644 2.479006 72 V 1.750025 2.893983 73 V 1.757849 3.068535 74 V 1.814894 3.088144 75 V 1.882152 2.983746 76 V 1.923757 3.299625 77 V 1.923793 3.299658 78 V 1.969157 3.307648 79 V 1.969162 3.307621 80 V 1.978026 3.022650 81 V 1.978049 3.022680 82 V 2.023841 2.966084 83 V 2.074194 3.347335 84 V 2.074199 3.347414 85 V 2.296543 3.515756 86 V 2.296564 3.515696 87 V 2.356672 3.484754 88 V 2.356739 3.484769 89 V 2.366988 3.251802 90 V 2.411041 3.272251 91 V 2.414941 3.342691 92 V 2.414978 3.342827 93 V 2.443308 3.813984 94 V 2.443326 3.813941 95 V 2.494629 4.091580 96 V 2.494661 4.091641 97 V 2.525981 3.849237 98 V 2.593374 3.753164 99 V 2.600384 3.594374 100 V 2.600389 3.594370 101 V 2.657910 3.926183 102 V 2.771980 3.826423 103 V 2.811489 4.249535 104 V 2.811543 4.249518 105 V 3.049309 4.437301 106 V 3.049356 4.437489 107 V 3.192674 5.013021 108 V 3.235291 4.849024 109 V 3.248159 4.868932 110 V 3.248171 4.868856 111 V 3.394815 4.946425 112 V 3.509256 5.397615 113 V 3.509282 5.397658 114 V 3.952950 5.926651 115 V 4.130485 10.116807 116 V 4.161871 10.149987 117 V 4.161878 10.149959 118 V 4.439058 9.908759 119 V 4.439059 9.908744 120 V 4.830951 10.081108 Total kinetic energy from orbitals= 2.299468312448D+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: 43764 in NPA, 58119 in NBO ( 33553616 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -10.04019 2 C 1 S Val( 2S) 0.96397 -0.16542 3 C 1 S Ryd( 3S) 0.00055 1.21892 4 C 1 S Ryd( 4S) 0.00003 4.03371 5 C 1 px Val( 2p) 1.09813 -0.03407 6 C 1 px Ryd( 3p) 0.00456 0.80460 7 C 1 py Val( 2p) 1.16557 -0.04366 8 C 1 py Ryd( 3p) 0.00500 1.01887 9 C 1 pz Val( 2p) 0.99845 -0.09664 10 C 1 pz Ryd( 3p) 0.00061 0.62619 11 C 1 dxy Ryd( 3d) 0.00072 2.55286 12 C 1 dxz Ryd( 3d) 0.00046 1.94112 13 C 1 dyz Ryd( 3d) 0.00035 1.91830 14 C 1 dx2y2 Ryd( 3d) 0.00065 2.48906 15 C 1 dz2 Ryd( 3d) 0.00037 2.35779 16 C 2 S Cor( 1S) 1.99910 -10.04018 17 C 2 S Val( 2S) 0.96396 -0.16541 18 C 2 S Ryd( 3S) 0.00055 1.21893 19 C 2 S Ryd( 4S) 0.00003 4.03370 20 C 2 px Val( 2p) 1.09812 -0.03407 21 C 2 px Ryd( 3p) 0.00456 0.80455 22 C 2 py Val( 2p) 1.16559 -0.04366 23 C 2 py Ryd( 3p) 0.00500 1.01894 24 C 2 pz Val( 2p) 0.99846 -0.09664 25 C 2 pz Ryd( 3p) 0.00061 0.62619 26 C 2 dxy Ryd( 3d) 0.00072 2.55283 27 C 2 dxz Ryd( 3d) 0.00046 1.94112 28 C 2 dyz Ryd( 3d) 0.00035 1.91830 29 C 2 dx2y2 Ryd( 3d) 0.00065 2.48910 30 C 2 dz2 Ryd( 3d) 0.00037 2.35779 31 C 3 S Cor( 1S) 1.99910 -10.04019 32 C 3 S Val( 2S) 0.96397 -0.16542 33 C 3 S Ryd( 3S) 0.00055 1.21889 34 C 3 S Ryd( 4S) 0.00003 4.03374 35 C 3 px Val( 2p) 1.19925 -0.04845 36 C 3 px Ryd( 3p) 0.00522 1.12600 37 C 3 py Val( 2p) 1.06445 -0.02928 38 C 3 py Ryd( 3p) 0.00435 0.69745 39 C 3 pz Val( 2p) 0.99846 -0.09664 40 C 3 pz Ryd( 3p) 0.00061 0.62616 41 C 3 dxy Ryd( 3d) 0.00061 2.45713 42 C 3 dxz Ryd( 3d) 0.00030 1.90682 43 C 3 dyz Ryd( 3d) 0.00051 1.95261 44 C 3 dx2y2 Ryd( 3d) 0.00076 2.58479 45 C 3 dz2 Ryd( 3d) 0.00037 2.35780 46 C 4 S Cor( 1S) 1.99910 -10.04018 47 C 4 S Val( 2S) 0.96397 -0.16541 48 C 4 S Ryd( 3S) 0.00055 1.21894 49 C 4 S Ryd( 4S) 0.00003 4.03369 50 C 4 px Val( 2p) 1.09820 -0.03407 51 C 4 px Ryd( 3p) 0.00457 0.80472 52 C 4 py Val( 2p) 1.16550 -0.04365 53 C 4 py Ryd( 3p) 0.00500 1.01875 54 C 4 pz Val( 2p) 0.99845 -0.09664 55 C 4 pz Ryd( 3p) 0.00061 0.62619 56 C 4 dxy Ryd( 3d) 0.00072 2.55298 57 C 4 dxz Ryd( 3d) 0.00046 1.94122 58 C 4 dyz Ryd( 3d) 0.00035 1.91820 59 C 4 dx2y2 Ryd( 3d) 0.00065 2.48895 60 C 4 dz2 Ryd( 3d) 0.00037 2.35780 61 C 5 S Cor( 1S) 1.99910 -10.04018 62 C 5 S Val( 2S) 0.96396 -0.16541 63 C 5 S Ryd( 3S) 0.00055 1.21895 64 C 5 S Ryd( 4S) 0.00003 4.03368 65 C 5 px Val( 2p) 1.09819 -0.03407 66 C 5 px Ryd( 3p) 0.00457 0.80465 67 C 5 py Val( 2p) 1.16552 -0.04365 68 C 5 py Ryd( 3p) 0.00500 1.01885 69 C 5 pz Val( 2p) 0.99846 -0.09664 70 C 5 pz Ryd( 3p) 0.00061 0.62619 71 C 5 dxy Ryd( 3d) 0.00072 2.55294 72 C 5 dxz Ryd( 3d) 0.00046 1.94122 73 C 5 dyz Ryd( 3d) 0.00035 1.91821 74 C 5 dx2y2 Ryd( 3d) 0.00065 2.48900 75 C 5 dz2 Ryd( 3d) 0.00037 2.35779 76 C 6 S Cor( 1S) 1.99910 -10.04019 77 C 6 S Val( 2S) 0.96397 -0.16542 78 C 6 S Ryd( 3S) 0.00055 1.21889 79 C 6 S Ryd( 4S) 0.00003 4.03375 80 C 6 px Val( 2p) 1.19925 -0.04845 81 C 6 px Ryd( 3p) 0.00522 1.12600 82 C 6 py Val( 2p) 1.06445 -0.02928 83 C 6 py Ryd( 3p) 0.00435 0.69744 84 C 6 pz Val( 2p) 0.99846 -0.09664 85 C 6 pz Ryd( 3p) 0.00061 0.62616 86 C 6 dxy Ryd( 3d) 0.00061 2.45713 87 C 6 dxz Ryd( 3d) 0.00030 1.90681 88 C 6 dyz Ryd( 3d) 0.00051 1.95261 89 C 6 dx2y2 Ryd( 3d) 0.00076 2.58478 90 C 6 dz2 Ryd( 3d) 0.00037 2.35780 91 H 7 S Val( 1S) 0.76003 0.09829 92 H 7 S Ryd( 2S) 0.00083 0.57219 93 H 7 px Ryd( 2p) 0.00015 2.66291 94 H 7 py Ryd( 2p) 0.00033 2.90748 95 H 7 pz Ryd( 2p) 0.00012 2.23655 96 H 8 S Val( 1S) 0.76003 0.09828 97 H 8 S Ryd( 2S) 0.00083 0.57221 98 H 8 px Ryd( 2p) 0.00015 2.66285 99 H 8 py Ryd( 2p) 0.00033 2.90753 100 H 8 pz Ryd( 2p) 0.00012 2.23655 101 H 9 S Val( 1S) 0.76002 0.09829 102 H 9 S Ryd( 2S) 0.00083 0.57218 103 H 9 px Ryd( 2p) 0.00042 3.02975 104 H 9 py Ryd( 2p) 0.00006 2.54065 105 H 9 pz Ryd( 2p) 0.00012 2.23655 106 H 10 S Val( 1S) 0.76003 0.09829 107 H 10 S Ryd( 2S) 0.00083 0.57219 108 H 10 px Ryd( 2p) 0.00015 2.66302 109 H 10 py Ryd( 2p) 0.00033 2.90738 110 H 10 pz Ryd( 2p) 0.00012 2.23655 111 H 11 S Val( 1S) 0.76003 0.09829 112 H 11 S Ryd( 2S) 0.00083 0.57220 113 H 11 px Ryd( 2p) 0.00015 2.66296 114 H 11 py Ryd( 2p) 0.00033 2.90744 115 H 11 pz Ryd( 2p) 0.00012 2.23655 116 H 12 S Val( 1S) 0.76002 0.09829 117 H 12 S Ryd( 2S) 0.00083 0.57218 118 H 12 px Ryd( 2p) 0.00042 3.02973 119 H 12 py Ryd( 2p) 0.00006 2.54065 120 H 12 pz Ryd( 2p) 0.00012 2.23655 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23853 1.99910 4.22612 0.01331 6.23853 C 2 -0.23854 1.99910 4.22613 0.01331 6.23854 C 3 -0.23854 1.99910 4.22613 0.01331 6.23854 C 4 -0.23853 1.99910 4.22612 0.01331 6.23853 C 5 -0.23854 1.99910 4.22613 0.01331 6.23854 C 6 -0.23855 1.99910 4.22613 0.01331 6.23855 H 7 0.23854 0.00000 0.76003 0.00144 0.76146 H 8 0.23854 0.00000 0.76003 0.00144 0.76146 H 9 0.23854 0.00000 0.76002 0.00144 0.76146 H 10 0.23854 0.00000 0.76003 0.00144 0.76146 H 11 0.23854 0.00000 0.76003 0.00144 0.76146 H 12 0.23855 0.00000 0.76002 0.00144 0.76145 ======================================================================= * Total * 0.00000 11.99462 29.91691 0.08847 42.00000 Natural Population -------------------------------------------------------- Core 11.99462 ( 99.9552% of 12) Valence 29.91691 ( 99.7230% of 30) Natural Minimal Basis 41.91153 ( 99.7894% of 42) Natural Rydberg Basis 0.08847 ( 0.2106% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 2 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.76) 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 38.77567 3.22433 6 12 0 3 3 3 0.44 2(2) 1.90 38.77567 3.22433 6 12 0 3 3 3 0.44 3(1) 1.80 38.77567 3.22433 6 12 0 3 3 3 0.44 4(2) 1.80 38.77567 3.22433 6 12 0 3 3 3 0.44 5(1) 1.70 38.77567 3.22433 6 12 0 3 3 3 0.44 6(2) 1.70 38.77567 3.22433 6 12 0 3 3 3 0.44 7(1) 1.60 40.77475 1.22525 6 15 0 0 0 3 0.44 8(2) 1.60 40.10802 1.89198 6 14 0 1 1 3 0.44 9(3) 1.60 40.77475 1.22525 6 15 0 0 0 3 0.44 10(1) 1.50 40.77475 1.22525 6 15 0 0 0 3 0.44 11(2) 1.50 40.10802 1.89198 6 14 0 1 1 3 0.44 12(3) 1.50 40.77475 1.22525 6 15 0 0 0 3 0.44 13(1) 1.60 40.77475 1.22525 6 15 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99464 ( 99.955% of 12) Valence Lewis 28.78011 ( 95.934% of 30) ================== ============================ Total Lewis 40.77475 ( 97.083% of 42) ----------------------------------------------------- Valence non-Lewis 1.16531 ( 2.775% of 42) Rydberg non-Lewis 0.05994 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22525 ( 2.917% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98096) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.8037 0.0163 -0.0206 -0.0317 0.0003 0.0000 0.0015 0.0000 0.0000 0.0165 -0.0109 ( 50.00%) 0.7071* C 2 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.8037 -0.0163 -0.0205 -0.0317 -0.0002 0.0000 -0.0015 0.0000 0.0000 0.0165 -0.0109 2. (1.98097) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.4196 -0.0357 0.6857 -0.0017 -0.0006 0.0000 -0.0135 0.0000 0.0000 -0.0096 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.3840 -0.0193 -0.7063 -0.0300 0.0006 0.0000 -0.0151 0.0000 0.0000 -0.0069 -0.0109 3. (1.66532) BD ( 2) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0006 0.0000 0.9997 -0.0133 0.0000 0.0002 0.0195 0.0000 0.0000 ( 50.00%) 0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0006 0.0000 0.9997 -0.0133 0.0000 0.0170 -0.0096 0.0000 0.0000 4. (1.98305) BD ( 1) C 1 - H 7 ( 62.04%) 0.7876* C 1 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.4194 -0.0073 0.7265 -0.0126 -0.0003 0.0000 -0.0144 0.0000 0.0000 0.0083 0.0105 ( 37.96%) 0.6161* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0114 -0.0197 0.0000 5. (1.98097) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.4197 0.0357 0.6857 -0.0017 -0.0004 0.0000 0.0135 0.0000 0.0000 -0.0096 -0.0109 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.3841 0.0193 -0.7063 -0.0300 0.0004 0.0000 0.0151 0.0000 0.0000 -0.0069 -0.0109 6. (1.66533) BD ( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0007 0.0000 0.9997 -0.0133 0.0000 -0.0002 0.0195 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0007 0.0000 0.9997 -0.0133 0.0000 -0.0170 -0.0096 0.0000 0.0000 7. (1.98305) BD ( 1) C 2 - H 8 ( 62.04%) 0.7876* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.4193 0.0073 0.7265 -0.0126 -0.0006 0.0000 0.0144 0.0000 0.0000 0.0083 0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0114 -0.0197 0.0000 8. (1.98096) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.3840 0.0193 0.7064 0.0300 -0.0006 0.0000 -0.0151 0.0000 0.0000 -0.0069 -0.0109 ( 50.00%) 0.7071* C 4 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.4197 0.0357 -0.6858 0.0017 0.0005 0.0000 -0.0135 0.0000 0.0000 -0.0096 -0.0109 9. (1.98305) BD ( 1) C 3 - H 9 ( 62.04%) 0.7876* C 3 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.8388 -0.0146 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0166 -0.0105 ( 37.96%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0228 0.0000 0.0000 10. (1.98097) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.8037 -0.0164 0.0206 0.0317 -0.0002 0.0000 0.0015 0.0000 0.0000 0.0165 -0.0109 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.8037 0.0164 0.0206 0.0317 0.0003 0.0000 -0.0015 0.0000 0.0000 0.0165 -0.0109 11. (1.66533) BD ( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9997 -0.0133 0.0000 -0.0168 -0.0099 0.0000 0.0000 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0006 0.0000 0.9997 -0.0133 0.0000 0.0168 -0.0099 0.0000 0.0000 12. (1.98305) BD ( 1) C 4 - H 10 ( 62.04%) 0.7876* C 4 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.4195 -0.0073 0.7264 -0.0126 -0.0003 0.0000 0.0144 0.0000 0.0000 -0.0083 -0.0105 ( 37.96%) 0.6161* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0114 -0.0197 0.0000 13. (1.98096) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.4197 -0.0357 -0.6857 0.0017 0.0003 0.0000 0.0135 0.0000 0.0000 -0.0096 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.3841 -0.0193 0.7063 0.0300 -0.0003 0.0000 0.0151 0.0000 0.0000 -0.0069 -0.0109 14. (1.98305) BD ( 1) C 5 - H 11 ( 62.04%) 0.7876* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.4194 0.0073 0.7265 -0.0126 -0.0006 0.0000 -0.0144 0.0000 0.0000 -0.0083 -0.0105 ( 37.96%) 0.6161* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0114 -0.0197 0.0000 15. (1.98305) BD ( 1) C 6 - H 12 ( 62.04%) 0.7876* C 6 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.8388 -0.0146 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0166 0.0105 ( 37.96%) 0.6161* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0228 0.0000 0.0000 16. (1.99911) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99911) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99911) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99911) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99911) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99911) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00482) RY*( 1) C 1 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0632 0.0115 -0.0151 -0.4806 -0.0261 -0.8327 0.0000 0.0004 -0.2282 0.0002 0.0000 0.1317 0.0305 23. (0.00273) RY*( 2) C 1 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0001 0.0000 -0.0342 0.8585 0.0197 -0.4955 0.0000 0.0008 -0.0629 0.0000 -0.0001 -0.1093 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.59%)d61.98( 98.41%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0001 0.0000 -0.0001 0.0086 -0.1257 0.0008 0.8360 -0.5340 0.0000 0.0011 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.23%)d 0.15( 12.77%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0004 0.0000 0.0007 0.0081 0.9339 0.0001 0.2812 0.2205 -0.0003 -0.0001 26. (0.00023) RY*( 5) C 1 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1068 0.0100 0.0084 0.0173 0.0148 0.0000 0.0000 0.1552 -0.0004 0.0002 -0.0888 0.0360 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 28. (0.00005) RY*( 7) C 1 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 29. (0.00001) RY*( 8) C 1 s( 6.73%)p 1.06( 7.12%)d12.80( 86.15%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 31. (0.00001) RY*(10) C 1 s( 41.16%)p 0.00( 0.03%)d 1.43( 58.81%) 32. (0.00483) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.29( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0151 0.4806 -0.0261 -0.8328 0.0000 0.0006 0.2282 -0.0001 0.0002 0.1318 0.0305 33. (0.00273) RY*( 2) C 2 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0002 0.0000 0.0342 -0.8585 0.0197 -0.4955 0.0000 0.0001 0.0630 -0.0001 0.0000 -0.1093 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.59%)d61.88( 98.41%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0086 -0.1258 -0.0004 -0.8361 -0.5339 0.0007 0.0002 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.23%)d 0.15( 12.77%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0006 0.0081 0.9339 -0.0003 -0.2813 0.2205 -0.0001 -0.0005 36. (0.00023) RY*( 5) C 2 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1067 -0.0100 -0.0084 0.0173 0.0148 0.0000 -0.0002 -0.1551 0.0002 -0.0001 -0.0889 0.0359 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.64%)d60.08( 98.36%) 38. (0.00005) RY*( 7) C 2 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.60%) 39. (0.00001) RY*( 8) C 2 s( 6.72%)p 1.06( 7.12%)d12.81( 86.16%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 41. (0.00001) RY*(10) C 2 s( 41.16%)p 0.00( 0.03%)d 1.43( 58.81%) 42. (0.00482) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.33( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0301 0.9615 0.0000 0.0002 0.0000 0.0003 0.0000 -0.0001 -0.0001 -0.2635 0.0305 43. (0.00273) RY*( 2) C 3 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 -0.0395 0.9912 0.0000 -0.0007 0.1261 -0.0001 0.0000 0.0002 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.60%)d61.32( 98.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 -0.0086 0.1264 0.0002 -0.0446 -0.9909 0.0007 0.0011 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 -0.0007 -0.0081 -0.9338 0.0003 0.3315 -0.1340 0.0000 0.0002 46. (0.00023) RY*( 5) C 3 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1067 -0.0200 -0.0170 0.0000 -0.0002 0.0000 0.0001 -0.0005 0.0000 0.0003 0.1788 0.0360 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.64%)d60.11( 98.36%) 48. (0.00005) RY*( 7) C 3 s( 55.09%)p 0.01( 0.29%)d 0.81( 44.61%) 49. (0.00001) RY*( 8) C 3 s( 15.15%)p 0.43( 6.50%)d 5.17( 78.36%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 51. (0.00001) RY*(10) C 3 s( 32.75%)p 0.02( 0.65%)d 2.03( 66.59%) 52. (0.00482) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.32( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0151 0.4810 0.0261 0.8325 0.0000 -0.0004 -0.2282 0.0002 0.0001 0.1317 0.0305 53. (0.00273) RY*( 2) C 4 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0003 0.0000 -0.0342 0.8583 0.0197 -0.4958 0.0000 0.0004 0.0632 0.0000 0.0001 0.1092 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.62%)d60.75( 98.38%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0001 -0.0086 0.1270 -0.0007 -0.8805 0.4567 -0.0001 -0.0010 55. (0.00040) RY*( 4) C 4 s( 0.00%)p 1.00( 87.20%)d 0.15( 12.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0005 0.0081 0.9338 0.0000 -0.0492 -0.3544 0.0002 0.0004 56. (0.00023) RY*( 5) C 4 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1068 -0.0100 -0.0087 -0.0173 -0.0146 0.0000 -0.0001 0.1547 0.0001 -0.0001 -0.0897 0.0360 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 58. (0.00005) RY*( 7) C 4 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 59. (0.00001) RY*( 8) C 4 s( 6.73%)p 1.06( 7.12%)d12.80( 86.15%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 61. (0.00001) RY*(10) C 4 s( 41.16%)p 0.00( 0.03%)d 1.43( 58.81%) 62. (0.00483) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.29( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0151 -0.4809 0.0261 0.8326 0.0000 -0.0007 0.2282 -0.0001 0.0002 0.1318 0.0305 63. (0.00273) RY*( 2) C 5 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0002 0.0000 0.0342 -0.8583 0.0197 -0.4958 0.0000 0.0000 -0.0632 0.0001 0.0001 0.1092 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.61%)d60.96( 98.39%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0086 0.1268 0.0003 0.8805 0.4567 -0.0005 0.0000 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0004 0.0000 0.0006 0.0081 0.9338 0.0002 0.0494 -0.3543 0.0002 0.0003 66. (0.00023) RY*( 5) C 5 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1067 0.0100 0.0087 -0.0173 -0.0147 0.0000 -0.0001 -0.1546 -0.0001 -0.0001 -0.0898 0.0359 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.64%)d60.08( 98.36%) 68. (0.00005) RY*( 7) C 5 s( 55.11%)p 0.01( 0.29%)d 0.81( 44.60%) 69. (0.00001) RY*( 8) C 5 s( 6.72%)p 1.06( 7.12%)d12.81( 86.16%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 71. (0.00001) RY*(10) C 5 s( 41.16%)p 0.00( 0.03%)d 1.43( 58.81%) 72. (0.00482) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.33( 7.04%) 0.0000 -0.0135 0.0632 0.0115 -0.0301 -0.9615 0.0000 0.0002 0.0000 -0.0003 0.0000 -0.0001 -0.0001 -0.2635 0.0305 73. (0.00273) RY*( 2) C 6 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 -0.0395 0.9912 0.0000 -0.0006 -0.1261 0.0001 -0.0001 0.0001 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.60%)d61.64( 98.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0086 -0.1261 -0.0005 -0.0444 0.9910 -0.0006 -0.0011 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0005 0.0081 0.9339 0.0001 0.3316 0.1336 -0.0002 0.0002 76. (0.00023) RY*( 5) C 6 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1067 0.0200 0.0170 0.0000 -0.0001 0.0000 0.0000 0.0004 0.0001 0.0000 0.1788 0.0359 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.64%)d60.11( 98.36%) 78. (0.00005) RY*( 7) C 6 s( 55.09%)p 0.01( 0.29%)d 0.81( 44.62%) 79. (0.00001) RY*( 8) C 6 s( 15.15%)p 0.43( 6.50%)d 5.17( 78.35%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 81. (0.00001) RY*(10) C 6 s( 32.75%)p 0.02( 0.65%)d 2.03( 66.59%) 82. (0.00083) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0039 0.0069 0.0000 83. (0.00012) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0005 0.0007 1.0000 84. (0.00006) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 85. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 86. (0.00083) RY*( 1) H 8 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0040 0.0069 0.0000 87. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0007 1.0000 88. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 89. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 90. (0.00083) RY*( 1) H 9 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0079 0.0001 -0.0001 91. (0.00012) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0002 0.0007 1.0000 92. (0.00006) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 93. (0.00001) RY*( 4) H 9 s( 0.06%)p99.99( 99.94%) 94. (0.00083) RY*( 1) H 10 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0038 -0.0069 0.0000 95. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0002 0.0006 1.0000 96. (0.00006) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 97. (0.00001) RY*( 4) H 10 s( 0.06%)p99.99( 99.94%) 98. (0.00083) RY*( 1) H 11 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0039 -0.0069 0.0000 99. (0.00012) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0004 0.0006 1.0000 100. (0.00006) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 101. (0.00001) RY*( 4) H 11 s( 0.06%)p99.99( 99.94%) 102. (0.00083) RY*( 1) H 12 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0079 0.0000 0.0000 103. (0.00012) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0004 0.0006 1.0000 104. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 4) H 12 s( 0.06%)p99.99( 99.94%) 106. (0.01576) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.8037 0.0163 -0.0206 -0.0317 0.0003 0.0000 0.0015 0.0000 0.0000 0.0165 -0.0109 ( 50.00%) -0.7071* C 2 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.8037 -0.0163 -0.0205 -0.0317 -0.0002 0.0000 -0.0015 0.0000 0.0000 0.0165 -0.0109 107. (0.01576) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.4196 -0.0357 0.6857 -0.0017 -0.0006 0.0000 -0.0135 0.0000 0.0000 -0.0096 -0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.3840 -0.0193 -0.7063 -0.0300 0.0006 0.0000 -0.0151 0.0000 0.0000 -0.0069 -0.0109 108. (0.33241) BD*( 2) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0006 0.0000 0.9997 -0.0133 0.0000 0.0002 0.0195 0.0000 0.0000 ( 50.00%) -0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0006 0.0000 0.9997 -0.0133 0.0000 0.0170 -0.0096 0.0000 0.0000 109. (0.01225) BD*( 1) C 1 - H 7 ( 37.96%) 0.6161* C 1 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.4194 0.0073 -0.7265 0.0126 0.0003 0.0000 0.0144 0.0000 0.0000 -0.0083 -0.0105 ( 62.04%) -0.7876* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0114 0.0197 0.0000 110. (0.01576) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 -0.4197 -0.0357 -0.6857 0.0017 0.0004 0.0000 -0.0135 0.0000 0.0000 0.0096 0.0109 ( 50.00%) -0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 0.3841 -0.0193 0.7063 0.0300 -0.0004 0.0000 -0.0151 0.0000 0.0000 0.0069 0.0109 111. (0.33240) BD*( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0007 0.0000 0.9997 -0.0133 0.0000 -0.0002 0.0195 0.0000 0.0000 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0007 0.0000 0.9997 -0.0133 0.0000 -0.0170 -0.0096 0.0000 0.0000 112. (0.01226) BD*( 1) C 2 - H 8 ( 37.96%) 0.6161* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.4193 -0.0073 -0.7265 0.0126 0.0006 0.0000 -0.0144 0.0000 0.0000 -0.0083 -0.0105 ( 62.04%) -0.7876* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0114 0.0197 0.0000 113. (0.01577) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 0.3840 -0.0193 -0.7064 -0.0300 0.0006 0.0000 0.0151 0.0000 0.0000 0.0069 0.0109 ( 50.00%) -0.7071* C 4 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 -0.4197 -0.0357 0.6858 -0.0017 -0.0005 0.0000 0.0135 0.0000 0.0000 0.0096 0.0109 114. (0.01225) BD*( 1) C 3 - H 9 ( 37.96%) 0.6161* C 3 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.8388 0.0146 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0166 0.0105 ( 62.04%) -0.7876* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0228 0.0000 0.0000 115. (0.01576) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.8037 -0.0164 0.0206 0.0317 -0.0002 0.0000 0.0015 0.0000 0.0000 0.0165 -0.0109 ( 50.00%) -0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.8037 0.0164 0.0206 0.0317 0.0003 0.0000 -0.0015 0.0000 0.0000 0.0165 -0.0109 116. (0.33240) BD*( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9997 -0.0133 0.0000 -0.0168 -0.0099 0.0000 0.0000 ( 50.00%) -0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0006 0.0000 0.9997 -0.0133 0.0000 0.0168 -0.0099 0.0000 0.0000 117. (0.01225) BD*( 1) C 4 - H 10 ( 37.96%) 0.6161* C 4 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.4195 0.0073 -0.7264 0.0126 0.0003 0.0000 -0.0144 0.0000 0.0000 0.0083 0.0105 ( 62.04%) -0.7876* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0114 0.0197 0.0000 118. (0.01577) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 0.4197 0.0357 0.6857 -0.0017 -0.0003 0.0000 -0.0135 0.0000 0.0000 0.0096 0.0109 ( 50.00%) -0.7071* C 6 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 -0.3841 0.0193 -0.7063 -0.0300 0.0003 0.0000 -0.0151 0.0000 0.0000 0.0069 0.0109 119. (0.01226) BD*( 1) C 5 - H 11 ( 37.96%) 0.6161* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.4194 -0.0073 -0.7265 0.0126 0.0006 0.0000 0.0144 0.0000 0.0000 0.0083 0.0105 ( 62.04%) -0.7876* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0114 0.0197 0.0000 120. (0.01225) BD*( 1) C 6 - H 12 ( 37.96%) 0.6161* C 6 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.8388 0.0146 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0166 -0.0105 ( 62.04%) -0.7876* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0228 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 0.0 90.0 356.3 3.6 90.0 183.6 3.6 2. BD ( 1) C 1 - C 6 90.0 120.0 90.0 123.6 3.7 90.0 296.3 3.7 3. BD ( 2) C 1 - C 6 90.0 120.0 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 60.0 90.0 56.3 3.7 90.0 243.6 3.7 6. BD ( 2) C 2 - C 3 90.0 60.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 120.0 90.0 116.3 3.7 90.0 303.6 3.6 10. BD ( 1) C 4 - C 5 90.0 180.0 90.0 176.3 3.7 90.0 3.6 3.6 11. BD ( 2) C 4 - C 5 90.0 180.0 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 240.0 90.0 236.3 3.6 90.0 63.6 3.7 108. BD*( 2) C 1 - C 6 90.0 120.0 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 60.0 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 180.0 0.0 0.0 90.0 0.0 0.0 90.0 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 / 42. RY*( 1) C 3 0.71 1.96 0.034 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 / 72. RY*( 1) C 6 0.71 1.96 0.034 1. BD ( 1) C 1 - C 2 / 73. RY*( 2) C 6 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - C 6 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.32 1.17 0.047 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.32 1.17 0.047 2. BD ( 1) C 1 - C 6 / 32. RY*( 1) C 2 0.72 1.96 0.034 2. BD ( 1) C 1 - C 6 / 33. RY*( 2) C 2 1.41 1.40 0.040 2. BD ( 1) C 1 - C 6 / 62. RY*( 1) C 5 0.72 1.96 0.034 2. BD ( 1) C 1 - C 6 / 63. RY*( 2) C 5 1.41 1.40 0.040 2. BD ( 1) C 1 - C 6 /106. BD*( 1) C 1 - C 2 2.50 1.27 0.050 2. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 2. BD ( 1) C 1 - C 6 /112. BD*( 1) C 2 - H 8 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 /118. BD*( 1) C 5 - C 6 2.50 1.27 0.050 2. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 3. BD ( 2) C 1 - C 6 / 35. RY*( 4) C 2 1.48 1.00 0.038 3. BD ( 2) C 1 - C 6 / 65. RY*( 4) C 5 1.48 1.00 0.038 3. BD ( 2) C 1 - C 6 /111. BD*( 2) C 2 - C 3 20.42 0.28 0.068 3. BD ( 2) C 1 - C 6 /116. BD*( 2) C 4 - C 5 20.42 0.28 0.068 4. BD ( 1) C 1 - H 7 / 32. RY*( 1) C 2 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 / 72. RY*( 1) C 6 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /107. BD*( 1) C 1 - C 6 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 4. BD ( 1) C 1 - H 7 /118. BD*( 1) C 5 - C 6 3.56 1.10 0.056 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 2.31 1.17 0.046 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.033 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 10 2.31 1.17 0.046 6. BD ( 2) C 2 - C 3 / 25. RY*( 4) C 1 1.48 1.00 0.038 6. BD ( 2) C 2 - C 3 / 55. RY*( 4) C 4 1.48 1.00 0.038 6. BD ( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 6 20.42 0.28 0.068 6. BD ( 2) C 2 - C 3 /116. BD*( 2) C 4 - C 5 20.42 0.28 0.068 7. BD ( 1) C 2 - H 8 / 22. RY*( 1) C 1 1.11 1.79 0.040 7. BD ( 1) C 2 - H 8 / 42. RY*( 1) C 3 1.11 1.79 0.040 7. BD ( 1) C 2 - H 8 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 7. BD ( 1) C 2 - H 8 /107. BD*( 1) C 1 - C 6 3.56 1.10 0.056 7. BD ( 1) C 2 - H 8 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 7. BD ( 1) C 2 - H 8 /113. BD*( 1) C 3 - C 4 3.57 1.10 0.056 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.72 1.96 0.034 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.41 1.40 0.040 8. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.71 1.96 0.034 8. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.41 1.40 0.040 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 2.50 1.27 0.050 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 8 2.32 1.17 0.047 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.033 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.32 1.17 0.047 9. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 /106. BD*( 1) C 1 - C 2 3.57 1.10 0.056 9. BD ( 1) C 3 - H 9 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /113. BD*( 1) C 3 - C 4 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 6 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 6 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.31 1.17 0.046 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - C 6 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.31 1.17 0.046 11. BD ( 2) C 4 - C 5 / 45. RY*( 4) C 3 1.48 1.00 0.038 11. BD ( 2) C 4 - C 5 / 75. RY*( 4) C 6 1.48 1.00 0.038 11. BD ( 2) C 4 - C 5 /108. BD*( 2) C 1 - C 6 20.42 0.28 0.068 11. BD ( 2) C 4 - C 5 /111. BD*( 2) C 2 - C 3 20.42 0.28 0.068 12. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.11 1.79 0.040 12. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.11 1.79 0.040 12. BD ( 1) C 4 - H 10 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 12. BD ( 1) C 4 - H 10 /113. BD*( 1) C 3 - C 4 0.78 1.10 0.026 12. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 12. BD ( 1) C 4 - H 10 /118. BD*( 1) C 5 - C 6 3.57 1.10 0.056 13. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.72 1.96 0.034 13. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.41 1.40 0.040 13. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.71 1.96 0.034 13. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.41 1.40 0.040 13. BD ( 1) C 5 - C 6 /107. BD*( 1) C 1 - C 6 2.50 1.27 0.050 13. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.32 1.17 0.047 13. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 13. BD ( 1) C 5 - C 6 /117. BD*( 1) C 4 - H 10 2.32 1.17 0.047 13. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 / 72. RY*( 1) C 6 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 6 3.56 1.10 0.056 14. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 3.57 1.10 0.056 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 14. BD ( 1) C 5 - H 11 /118. BD*( 1) C 5 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 / 22. RY*( 1) C 1 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 / 62. RY*( 1) C 5 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 /106. BD*( 1) C 1 - C 2 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /107. BD*( 1) C 1 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /118. BD*( 1) C 5 - C 6 0.78 1.10 0.026 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.62 10.76 0.118 16. CR ( 1) C 1 / 73. RY*( 2) C 6 1.62 10.76 0.118 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 8 0.66 10.53 0.075 16. CR ( 1) C 1 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.078 16. CR ( 1) C 1 /120. BD*( 1) C 6 - H 12 0.67 10.53 0.075 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.62 10.76 0.118 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.62 10.76 0.118 17. CR ( 1) C 2 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 7 0.66 10.53 0.075 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.67 10.53 0.075 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.62 10.76 0.118 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.62 10.76 0.118 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 8 0.67 10.53 0.075 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 18. CR ( 1) C 3 /117. BD*( 1) C 4 - H 10 0.66 10.53 0.075 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.62 10.76 0.118 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.62 10.76 0.118 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.66 10.53 0.075 19. CR ( 1) C 4 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.078 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.67 10.53 0.075 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.62 10.76 0.118 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.62 10.76 0.118 20. CR ( 1) C 5 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 20. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 20. CR ( 1) C 5 /117. BD*( 1) C 4 - H 10 0.67 10.53 0.075 20. CR ( 1) C 5 /120. BD*( 1) C 6 - H 12 0.66 10.53 0.075 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.62 10.76 0.118 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.62 10.76 0.118 21. CR ( 1) C 6 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 21. CR ( 1) C 6 /109. BD*( 1) C 1 - H 7 0.67 10.53 0.075 21. CR ( 1) C 6 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 21. CR ( 1) C 6 /119. BD*( 1) C 5 - H 11 0.66 10.53 0.075 108. BD*( 2) C 1 - C 6 / 25. RY*( 4) C 1 1.71 0.72 0.077 108. BD*( 2) C 1 - C 6 / 75. RY*( 4) C 6 1.70 0.72 0.077 111. BD*( 2) C 2 - C 3 / 35. RY*( 4) C 2 1.71 0.72 0.077 111. BD*( 2) C 2 - C 3 / 45. RY*( 4) C 3 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 55. RY*( 4) C 4 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 65. RY*( 4) C 5 1.70 0.72 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6) 1. BD ( 1) C 1 - C 2 1.98096 -0.68186 110(g),107(g),114(v),120(v) 43(v),73(v),109(g),112(g) 72(v),42(v) 2. BD ( 1) C 1 - C 6 1.98097 -0.68199 106(g),118(g),119(v),112(v) 33(v),63(v),120(g),109(g) 62(v),32(v) 3. BD ( 2) C 1 - C 6 1.66532 -0.23794 116(v),111(v),65(v),35(v) 4. BD ( 1) C 1 - H 7 1.98305 -0.51235 118(v),110(v),72(v),32(v) 107(g),106(g) 5. BD ( 1) C 2 - C 3 1.98097 -0.68202 106(g),113(g),109(v),117(v) 23(v),53(v),114(g),112(g) 52(v),22(v) 6. BD ( 2) C 2 - C 3 1.66533 -0.23795 108(v),116(v),55(v),25(v) 7. BD ( 1) C 2 - H 8 1.98305 -0.51234 113(v),107(v),42(v),22(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98096 -0.68183 115(g),110(g),112(v),119(v) 63(v),33(v),114(g),117(g) 32(v),62(v) 9. BD ( 1) C 3 - H 9 1.98305 -0.51236 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98097 -0.68202 118(g),113(g),114(v),120(v) 73(v),43(v),117(g),119(g) 42(v),72(v) 11. BD ( 2) C 4 - C 5 1.66533 -0.23794 108(v),111(v),45(v),75(v) 12. BD ( 1) C 4 - H 10 1.98305 -0.51235 118(v),110(v),62(v),42(v) 115(g),113(g) 13. BD ( 1) C 5 - C 6 1.98096 -0.68186 115(g),107(g),109(v),117(v) 53(v),23(v),120(g),119(g) 22(v),52(v) 14. BD ( 1) C 5 - H 11 1.98305 -0.51234 113(v),107(v),52(v),72(v) 115(g),118(g) 15. BD ( 1) C 6 - H 12 1.98305 -0.51236 106(v),115(v),22(v),62(v) 107(g),118(g) 16. CR ( 1) C 1 1.99911 -10.04057 73(v),33(v),110(v),118(v) 120(v),112(v) 17. CR ( 1) C 2 1.99911 -10.04056 43(v),23(v),113(v),107(v) 114(v),109(v) 18. CR ( 1) C 3 1.99911 -10.04057 33(v),53(v),106(v),115(v) 112(v),117(v) 19. CR ( 1) C 4 1.99911 -10.04056 63(v),43(v),118(v),110(v) 119(v),114(v) 20. CR ( 1) C 5 1.99911 -10.04056 53(v),73(v),113(v),107(v) 117(v),120(v) 21. CR ( 1) C 6 1.99911 -10.04057 23(v),63(v),106(v),115(v) 109(v),119(v) 22. RY*( 1) C 1 0.00482 1.27866 23. RY*( 2) C 1 0.00273 0.71508 24. RY*( 3) C 1 0.00061 1.93078 25. RY*( 4) C 1 0.00040 0.76529 26. RY*( 5) C 1 0.00023 1.11042 27. RY*( 6) C 1 0.00010 2.42555 28. RY*( 7) C 1 0.00005 3.50289 29. RY*( 8) C 1 0.00001 2.43642 30. RY*( 9) C 1 0.00000 1.79039 31. RY*( 10) C 1 0.00001 2.98782 32. RY*( 1) C 2 0.00483 1.27867 33. RY*( 2) C 2 0.00273 0.71510 34. RY*( 3) C 2 0.00061 1.93076 35. RY*( 4) C 2 0.00040 0.76533 36. RY*( 5) C 2 0.00023 1.11045 37. RY*( 6) C 2 0.00010 2.42554 38. RY*( 7) C 2 0.00005 3.50297 39. RY*( 8) C 2 0.00001 2.43633 40. RY*( 9) C 2 0.00000 1.79037 41. RY*( 10) C 2 0.00001 2.98781 42. RY*( 1) C 3 0.00482 1.27867 43. RY*( 2) C 3 0.00273 0.71505 44. RY*( 3) C 3 0.00061 1.93055 45. RY*( 4) C 3 0.00040 0.76551 46. RY*( 5) C 3 0.00023 1.11046 47. RY*( 6) C 3 0.00010 2.42558 48. RY*( 7) C 3 0.00005 3.50275 49. RY*( 8) C 3 0.00001 2.57160 50. RY*( 9) C 3 0.00000 1.79038 51. RY*( 10) C 3 0.00001 2.85274 52. RY*( 1) C 4 0.00482 1.27866 53. RY*( 2) C 4 0.00273 0.71508 54. RY*( 3) C 4 0.00061 1.93035 55. RY*( 4) C 4 0.00040 0.76571 56. RY*( 5) C 4 0.00023 1.11042 57. RY*( 6) C 4 0.00010 2.42556 58. RY*( 7) C 4 0.00005 3.50288 59. RY*( 8) C 4 0.00001 2.43644 60. RY*( 9) C 4 0.00000 1.79040 61. RY*( 10) C 4 0.00001 2.98783 62. RY*( 1) C 5 0.00483 1.27868 63. RY*( 2) C 5 0.00273 0.71511 64. RY*( 3) C 5 0.00061 1.93044 65. RY*( 4) C 5 0.00040 0.76565 66. RY*( 5) C 5 0.00023 1.11046 67. RY*( 6) C 5 0.00010 2.42554 68. RY*( 7) C 5 0.00005 3.50299 69. RY*( 8) C 5 0.00001 2.43634 70. RY*( 9) C 5 0.00000 1.79037 71. RY*( 10) C 5 0.00001 2.98779 72. RY*( 1) C 6 0.00482 1.27867 73. RY*( 2) C 6 0.00273 0.71504 74. RY*( 3) C 6 0.00061 1.93066 75. RY*( 4) C 6 0.00040 0.76540 76. RY*( 5) C 6 0.00023 1.11047 77. RY*( 6) C 6 0.00010 2.42558 78. RY*( 7) C 6 0.00005 3.50272 79. RY*( 8) C 6 0.00001 2.57161 80. RY*( 9) C 6 0.00000 1.79038 81. RY*( 10) C 6 0.00001 2.85274 82. RY*( 1) H 7 0.00083 0.57368 83. RY*( 2) H 7 0.00012 2.23655 84. RY*( 3) H 7 0.00006 2.54065 85. RY*( 4) H 7 0.00001 3.02223 86. RY*( 1) H 8 0.00083 0.57370 87. RY*( 2) H 8 0.00012 2.23655 88. RY*( 3) H 8 0.00006 2.54066 89. RY*( 4) H 8 0.00001 3.02222 90. RY*( 1) H 9 0.00083 0.57367 91. RY*( 2) H 9 0.00012 2.23655 92. RY*( 3) H 9 0.00006 2.54065 93. RY*( 4) H 9 0.00001 3.02225 94. RY*( 1) H 10 0.00083 0.57368 95. RY*( 2) H 10 0.00012 2.23655 96. RY*( 3) H 10 0.00006 2.54066 97. RY*( 4) H 10 0.00001 3.02225 98. RY*( 1) H 11 0.00083 0.57370 99. RY*( 2) H 11 0.00012 2.23655 100. RY*( 3) H 11 0.00006 2.54066 101. RY*( 4) H 11 0.00001 3.02223 102. RY*( 1) H 12 0.00083 0.57368 103. RY*( 2) H 12 0.00012 2.23655 104. RY*( 3) H 12 0.00006 2.54065 105. RY*( 4) H 12 0.00001 3.02223 106. BD*( 1) C 1 - C 2 0.01576 0.58806 107. BD*( 1) C 1 - C 6 0.01576 0.58831 108. BD*( 2) C 1 - C 6 0.33241 0.04294 111(v),116(v),25(g),75(g) 109. BD*( 1) C 1 - H 7 0.01225 0.48658 110. BD*( 1) C 2 - C 3 0.01576 0.58835 111. BD*( 2) C 2 - C 3 0.33240 0.04295 116(v),108(v),35(g),45(g) 112. BD*( 1) C 2 - H 8 0.01226 0.48657 113. BD*( 1) C 3 - C 4 0.01577 0.58803 114. BD*( 1) C 3 - H 9 0.01225 0.48659 115. BD*( 1) C 4 - C 5 0.01576 0.58835 116. BD*( 2) C 4 - C 5 0.33240 0.04295 111(v),108(v),65(g),55(g) 117. BD*( 1) C 4 - H 10 0.01225 0.48659 118. BD*( 1) C 5 - C 6 0.01577 0.58807 119. BD*( 1) C 5 - H 11 0.01226 0.48658 120. BD*( 1) C 6 - H 12 0.01225 0.48658 ------------------------------- Total Lewis 40.77475 ( 97.0827%) Valence non-Lewis 1.16531 ( 2.7745%) Rydberg non-Lewis 0.05994 ( 0.1427%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-LAP77|SP|RB3LYP|6-31G(d,p)|C6H6|MC1210|24-Jan-2013|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity||Title Card R equired||0,1|C,0,-2.31666733,0.91175486,0.00007411|C,0,-0.92038612,0.9 1172418,0.00058417|C,0,-0.22224402,2.12070229,-0.0000895|C,0,-0.920358 69,3.32995045,-0.00102248|C,0,-2.31643519,3.32997905,-0.00141699|C,0,- 3.01468204,2.12083119,-0.00098487|H,0,-2.85966472,-0.0288182,0.0004358 3|H,0,-0.37751159,-0.02893039,0.00137397|H,0,0.86380839,2.12080166,0.0 0016405|H,0,-0.37712697,4.27038087,-0.00145145|H,0,-2.85952622,4.27050 139,-0.00224243|H,0,-4.10074171,2.12099794,-0.00133541||Version=EM64W- G09RevC.01|HF=-232.2582119|RMSD=5.493e-009|Dipole=0.0000036,0.0000025, -0.000041|Quadrupole=1.7496877,1.7489055,-3.4985932,0.0003632,0.001773 1,-0.0035206|PG=C01 [X(C6H6)]||@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 14:49:24 2013.