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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 15-Oct-2012 ****************************************** %chk=H:\3rdyearlab\benzene\benzene_mo.chk ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------------- benzene molecular orbital ------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.06283 -0.9059 -0.00001 C -0.25326 -1.37325 -0.00007 C -1.31599 -0.46746 0.00006 C -1.06275 0.90599 -0.00001 C 0.25315 1.37327 -0.00006 C 1.31603 0.46735 0.00006 H 1.88971 -1.61101 0.00007 H -0.45014 -2.44198 -0.00008 H -2.34003 -0.83109 0.00015 H -1.8898 1.61088 -0.00001 H 0.45027 2.44195 -0.00002 H 2.33999 0.83124 0.00006 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062826 -0.905902 -0.000005 2 6 0 -0.253262 -1.373250 -0.000068 3 6 0 -1.315991 -0.467456 0.000055 4 6 0 -1.062749 0.905991 -0.000008 5 6 0 0.253147 1.373268 -0.000061 6 6 0 1.316031 0.467351 0.000057 7 1 0 1.889708 -1.611005 0.000066 8 1 0 -0.450143 -2.441984 -0.000077 9 1 0 -2.340034 -0.831085 0.000153 10 1 0 -1.889803 1.610881 -0.000008 11 1 0 0.450274 2.441949 -0.000019 12 1 0 2.339992 0.831235 0.000064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396604 0.000000 3 C 2.418885 1.396372 0.000000 4 C 2.793031 2.418720 1.396598 0.000000 5 C 2.418718 2.792815 2.418772 1.396399 0.000000 6 C 1.396401 2.418779 2.793099 2.418884 1.396571 7 H 1.086694 2.156119 3.403558 3.879725 3.403560 8 H 2.156066 1.086717 2.156027 3.403560 3.879531 9 H 3.403682 2.156052 1.086688 2.156128 3.403492 10 H 3.879718 3.403425 2.156095 1.086687 2.156083 11 H 3.403429 3.879525 3.403576 2.156017 1.086710 12 H 2.156107 3.403633 3.879795 3.403562 2.156090 6 7 8 9 10 6 C 0.000000 7 H 2.156077 0.000000 8 H 3.403468 2.483028 0.000000 9 H 3.879787 4.301045 2.483280 0.000000 10 H 3.403680 4.966413 4.300969 2.483124 0.000000 11 H 2.156056 4.300978 4.966241 4.300997 2.483271 12 H 1.086696 2.483403 4.301024 4.966482 4.301048 11 12 11 H 0.000000 12 H 2.483029 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062821 -0.905908 -0.000005 2 6 0 -0.253270 -1.373249 -0.000068 3 6 0 -1.315994 -0.467448 0.000055 4 6 0 -1.062744 0.905997 -0.000008 5 6 0 0.253155 1.373267 -0.000061 6 6 0 1.316034 0.467343 0.000057 7 1 0 1.889699 -1.611016 0.000066 8 1 0 -0.450157 -2.441981 -0.000077 9 1 0 -2.340039 -0.831072 0.000153 10 1 0 -1.889794 1.610892 -0.000008 11 1 0 0.450288 2.441947 -0.000019 12 1 0 2.339996 0.831222 0.000064 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6883753 5.6876088 2.8439960 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2110177618 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. Petite list used in FoFCou. 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) 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) (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. 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=27462046. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258204982 A.U. after 11 cycles Convg = 0.3831D-08 -V/T = 2.0101 ********************************************************************** 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) 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) (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 -- -10.18809 -10.18783 -10.18782 -10.18728 -10.18727 Alpha occ. eigenvalues -- -10.18701 -0.84664 -0.73996 -0.73994 -0.59731 Alpha occ. eigenvalues -- -0.59729 -0.51777 -0.45811 -0.43849 -0.41650 Alpha occ. eigenvalues -- -0.41646 -0.35991 -0.33960 -0.33957 -0.24690 Alpha occ. eigenvalues -- -0.24689 Alpha virt. eigenvalues -- 0.00259 0.00260 0.09098 0.14499 0.14499 Alpha virt. eigenvalues -- 0.16174 0.18169 0.18170 0.19049 0.30055 Alpha virt. eigenvalues -- 0.30057 0.31805 0.31807 0.46731 0.52700 Alpha virt. eigenvalues -- 0.54793 0.55040 0.56087 0.59188 0.60105 Alpha virt. eigenvalues -- 0.60107 0.60154 0.60154 0.62457 0.62459 Alpha virt. eigenvalues -- 0.66706 0.66707 0.74241 0.81952 0.81954 Alpha virt. eigenvalues -- 0.82593 0.84401 0.84404 0.92433 0.93686 Alpha virt. eigenvalues -- 0.93690 0.95816 1.07887 1.07887 1.12937 Alpha virt. eigenvalues -- 1.12943 1.20149 1.26171 1.30049 1.40664 Alpha virt. eigenvalues -- 1.40668 1.42828 1.42832 1.43119 1.43124 Alpha virt. eigenvalues -- 1.74975 1.75766 1.81422 1.88148 1.92281 Alpha virt. eigenvalues -- 1.92285 1.96878 1.96880 1.97787 1.97791 Alpha virt. eigenvalues -- 2.02374 2.07378 2.07382 2.29611 2.29618 Alpha virt. eigenvalues -- 2.35579 2.35581 2.36646 2.41034 2.41442 Alpha virt. eigenvalues -- 2.41445 2.44332 2.44334 2.49415 2.49418 Alpha virt. eigenvalues -- 2.52503 2.59371 2.59952 2.59956 2.65729 Alpha virt. eigenvalues -- 2.77083 2.81044 2.81047 3.04797 3.04802 Alpha virt. eigenvalues -- 3.19173 3.23382 3.24671 3.24672 3.39314 Alpha virt. eigenvalues -- 3.50764 3.50770 3.95112 4.13021 4.16187 Alpha virt. eigenvalues -- 4.16190 4.43883 4.43885 4.83005 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18809 -10.18783 -10.18782 -10.18728 -10.18727 1 1 C 1S 0.40779 -0.52907 0.22075 0.53276 -0.21129 2 2S 0.01987 -0.02622 0.01094 0.02680 -0.01063 3 2PX 0.00010 0.00008 0.00018 -0.00007 0.00019 4 2PY -0.00009 0.00009 0.00021 0.00018 0.00012 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00258 0.00537 -0.00227 -0.01076 0.00428 7 3PX -0.00026 -0.00069 -0.00075 0.00150 -0.00163 8 3PY 0.00023 -0.00017 -0.00118 -0.00200 -0.00041 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00398 0.00505 -0.00215 -0.00475 0.00176 11 4YY -0.00400 0.00509 -0.00208 -0.00465 0.00197 12 4ZZ -0.00409 0.00514 -0.00214 -0.00505 0.00200 13 4XY -0.00007 0.00005 -0.00003 0.00003 -0.00004 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 0.40420 -0.07170 0.56729 -0.08369 0.56847 17 2S 0.01969 -0.00355 0.02811 -0.00421 0.02860 18 2PX -0.00003 0.00029 0.00004 -0.00023 0.00000 19 2PY -0.00014 -0.00005 -0.00001 0.00002 0.00018 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00252 0.00070 -0.00569 0.00171 -0.01144 22 3PX 0.00007 -0.00146 -0.00027 0.00151 -0.00026 23 3PY 0.00035 0.00031 -0.00037 0.00012 -0.00257 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00401 0.00071 -0.00548 0.00069 -0.00499 26 4YY -0.00391 0.00067 -0.00539 0.00079 -0.00505 27 4ZZ -0.00405 0.00070 -0.00551 0.00079 -0.00539 28 4XY 0.00002 0.00004 0.00003 -0.00012 -0.00003 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 0.40470 0.45542 0.34864 -0.44962 -0.35496 32 2S 0.01972 0.02256 0.01728 -0.02262 -0.01786 33 2PX -0.00013 0.00006 -0.00008 -0.00009 -0.00017 34 2PY -0.00005 -0.00017 0.00023 -0.00018 0.00013 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00254 -0.00457 -0.00356 0.00901 0.00716 37 3PX 0.00033 -0.00062 0.00013 0.00160 0.00191 38 3PY 0.00012 0.00075 -0.00122 0.00154 -0.00055 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00392 -0.00432 -0.00334 0.00404 0.00309 41 4YY -0.00401 -0.00441 -0.00334 0.00390 0.00317 42 4ZZ -0.00406 -0.00442 -0.00339 0.00426 0.00336 43 4XY 0.00004 0.00001 0.00005 -0.00004 0.00010 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 0.40491 0.53014 -0.22177 0.53118 -0.21155 47 2S 0.01973 0.02627 -0.01099 0.02672 -0.01064 48 2PX -0.00010 0.00008 0.00018 0.00007 -0.00019 49 2PY 0.00009 0.00009 0.00021 -0.00018 -0.00012 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00255 -0.00536 0.00228 -0.01067 0.00426 52 3PX 0.00026 -0.00069 -0.00075 -0.00147 0.00162 53 3PY -0.00022 -0.00017 -0.00118 0.00197 0.00043 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00396 -0.00506 0.00216 -0.00474 0.00176 56 4YY -0.00397 -0.00510 0.00209 -0.00464 0.00197 57 4ZZ -0.00406 -0.00515 0.00215 -0.00503 0.00200 58 4XY -0.00006 -0.00005 0.00003 0.00003 -0.00004 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 0.40276 0.07517 -0.56704 -0.08161 0.56852 62 2S 0.01962 0.00372 -0.02809 -0.00410 0.02860 63 2PX 0.00002 0.00029 0.00004 0.00023 0.00000 64 2PY 0.00014 -0.00005 -0.00001 -0.00002 -0.00018 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00250 -0.00074 0.00567 0.00161 -0.01141 67 3PX -0.00006 -0.00146 -0.00026 -0.00150 0.00026 68 3PY -0.00035 0.00032 -0.00037 -0.00008 0.00256 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00400 -0.00074 0.00548 0.00067 -0.00499 71 4YY -0.00389 -0.00070 0.00539 0.00077 -0.00505 72 4ZZ -0.00404 -0.00073 0.00551 0.00077 -0.00539 73 4XY 0.00002 -0.00004 -0.00003 -0.00012 -0.00003 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 0.40643 -0.45399 -0.34995 -0.45192 -0.35253 77 2S 0.01980 -0.02250 -0.01734 -0.02273 -0.01774 78 2PX 0.00013 0.00006 -0.00008 0.00009 0.00017 79 2PY 0.00005 -0.00017 0.00023 0.00018 -0.00013 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00256 0.00457 0.00358 0.00912 0.00711 82 3PX -0.00032 -0.00063 0.00012 -0.00164 -0.00190 83 3PY -0.00012 0.00075 -0.00122 -0.00155 0.00056 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00394 0.00430 0.00335 0.00406 0.00307 86 4YY -0.00402 0.00440 0.00336 0.00392 0.00315 87 4ZZ -0.00407 0.00441 0.00340 0.00428 0.00334 88 4XY 0.00004 -0.00001 -0.00005 -0.00004 0.00010 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 -0.00021 0.00027 -0.00011 -0.00028 0.00011 92 2S 0.00089 -0.00078 0.00032 0.00046 -0.00018 93 3PX 0.00003 -0.00008 0.00002 0.00015 -0.00004 94 3PY -0.00002 0.00006 -0.00004 -0.00011 0.00007 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00020 0.00004 -0.00029 0.00004 -0.00030 97 2S 0.00089 -0.00011 0.00084 -0.00007 0.00049 98 3PX -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 99 3PY -0.00003 0.00002 -0.00011 0.00003 -0.00020 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00020 -0.00023 -0.00018 0.00024 0.00019 102 2S 0.00089 0.00067 0.00051 -0.00039 -0.00030 103 3PX -0.00003 -0.00008 -0.00006 0.00016 0.00011 104 3PY -0.00001 -0.00002 -0.00003 0.00003 0.00006 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00020 -0.00027 0.00011 -0.00028 0.00011 107 2S 0.00089 0.00078 -0.00032 0.00046 -0.00018 108 3PX -0.00003 -0.00008 0.00002 -0.00015 0.00004 109 3PY 0.00002 0.00006 -0.00004 0.00011 -0.00007 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00020 -0.00004 0.00029 0.00004 -0.00030 112 2S 0.00088 0.00011 -0.00084 -0.00007 0.00049 113 3PX 0.00001 -0.00001 -0.00002 0.00003 0.00004 114 3PY 0.00003 0.00002 -0.00010 -0.00003 0.00020 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00020 0.00023 0.00018 0.00024 0.00019 117 2S 0.00089 -0.00067 -0.00051 -0.00039 -0.00030 118 3PX 0.00003 -0.00008 -0.00006 -0.00016 -0.00011 119 3PY 0.00001 -0.00002 -0.00003 -0.00004 -0.00006 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18701 -0.84664 -0.73996 -0.73994 -0.59731 1 1 C 1S 0.40287 -0.09416 -0.07865 0.10490 0.09446 2 2S 0.02085 0.18014 0.15505 -0.20679 -0.19546 3 2PX -0.00016 -0.04745 0.04845 0.05985 0.00558 4 2PY 0.00014 0.04048 0.07976 0.03965 0.10170 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02008 0.11184 0.11498 -0.15336 -0.15170 7 3PX 0.00642 -0.00659 0.01016 0.00400 -0.01895 8 3PY -0.00547 0.00561 0.00839 0.00938 0.04320 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00333 0.00142 -0.00847 -0.00460 0.00102 11 4YY -0.00332 0.00188 0.00744 0.00597 0.00831 12 4ZZ -0.00361 -0.01068 -0.00777 0.01036 0.00754 13 4XY 0.00004 0.00165 0.00093 -0.00418 0.00163 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 -0.40648 -0.09416 0.05156 0.12055 -0.01210 17 2S -0.02103 0.18015 -0.10164 -0.23763 0.02504 18 2PX -0.00004 0.01129 0.10235 -0.04859 -0.20196 19 2PY -0.00021 0.06133 -0.02878 -0.01419 0.02921 20 2PZ 0.00000 0.00001 -0.00001 -0.00001 0.00001 21 3S 0.02012 0.11187 -0.07537 -0.17625 0.01944 22 3PX 0.00152 0.00158 0.01494 -0.00564 -0.05187 23 3PY 0.00831 0.00853 -0.00123 0.00459 0.00403 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00333 0.00300 0.00225 -0.00351 -0.00387 26 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0.00000 116 12 H 1S -0.00131 -0.00072 0.00142 0.00000 0.00000 117 2S -0.00276 -0.00089 0.00035 0.00000 0.00000 118 3PX -0.00006 -0.00005 0.00003 0.00000 0.00000 119 3PY 0.00000 -0.00001 -0.00004 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00005 -0.00001 91 92 93 94 95 91 7 H 1S 0.22173 92 2S 0.12066 0.17049 93 3PX 0.00000 0.00000 0.00036 94 3PY 0.00000 0.00000 0.00000 0.00030 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 96 8 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 97 2S -0.00090 -0.00452 -0.00005 -0.00001 0.00000 98 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00002 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 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 -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00452 0.00000 -0.00005 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 8 H 1S 0.22173 97 2S 0.12067 0.17050 98 3PX 0.00000 0.00000 0.00014 99 3PY 0.00000 0.00000 0.00000 0.00052 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 101 9 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 102 2S -0.00090 -0.00452 -0.00003 -0.00002 0.00000 103 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00002 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 -0.00018 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 101 102 103 104 105 101 9 H 1S 0.22173 102 2S 0.12066 0.17047 103 3PX 0.00000 0.00000 0.00049 104 3PY 0.00000 0.00000 0.00000 0.00017 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 106 10 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 107 2S -0.00090 -0.00452 0.00000 -0.00005 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 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 0.22173 107 2S 0.12066 0.17049 108 3PX 0.00000 0.00000 0.00036 109 3PY 0.00000 0.00000 0.00000 0.00030 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 -0.00452 -0.00005 -0.00001 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 0.22173 112 2S 0.12067 0.17050 113 3PX 0.00000 0.00000 0.00014 114 3PY 0.00000 0.00000 0.00000 0.00052 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 -0.00452 -0.00003 -0.00002 0.00000 118 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00002 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 0.22173 117 2S 0.12066 0.17047 118 3PX 0.00000 0.00000 0.00049 119 3PY 0.00000 0.00000 0.00000 0.00017 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71313 3 2PX 0.75195 4 2PY 0.75454 5 2PZ 0.56279 6 3S 0.50841 7 3PX 0.19370 8 3PY 0.18574 9 3PZ 0.42627 10 4XX -0.00062 11 4YY -0.00067 12 4ZZ -0.02442 13 4XY 0.01351 14 4XZ 0.00378 15 4YZ 0.00441 16 2 C 1S 1.99192 17 2S 0.71312 18 2PX 0.76068 19 2PY 0.74582 20 2PZ 0.56280 21 3S 0.50843 22 3PX 0.16633 23 3PY 0.21315 24 3PZ 0.42627 25 4XX 0.00032 26 4YY 0.00068 27 4ZZ -0.02442 28 4XY 0.01123 29 4XZ 0.00597 30 4YZ 0.00223 31 3 C 1S 1.99192 32 2S 0.71312 33 2PX 0.74710 34 2PY 0.75941 35 2PZ 0.56280 36 3S 0.50842 37 3PX 0.20916 38 3PY 0.17033 39 3PZ 0.42627 40 4XX 0.00028 41 4YY -0.00002 42 4ZZ -0.02442 43 4XY 0.01196 44 4XZ 0.00254 45 4YZ 0.00565 46 4 C 1S 1.99192 47 2S 0.71313 48 2PX 0.75202 49 2PY 0.75448 50 2PZ 0.56279 51 3S 0.50840 52 3PX 0.19365 53 3PY 0.18579 54 3PZ 0.42627 55 4XX -0.00061 56 4YY -0.00068 57 4ZZ -0.02442 58 4XY 0.01351 59 4XZ 0.00378 60 4YZ 0.00441 61 5 C 1S 1.99192 62 2S 0.71312 63 2PX 0.76070 64 2PY 0.74579 65 2PZ 0.56280 66 3S 0.50843 67 3PX 0.16631 68 3PY 0.21317 69 3PZ 0.42627 70 4XX 0.00032 71 4YY 0.00067 72 4ZZ -0.02442 73 4XY 0.01123 74 4XZ 0.00597 75 4YZ 0.00223 76 6 C 1S 1.99192 77 2S 0.71312 78 2PX 0.74705 79 2PY 0.75945 80 2PZ 0.56280 81 3S 0.50842 82 3PX 0.20919 83 3PY 0.17030 84 3PZ 0.42627 85 4XX 0.00028 86 4YY -0.00002 87 4ZZ -0.02442 88 4XY 0.01196 89 4XZ 0.00254 90 4YZ 0.00565 91 7 H 1S 0.53847 92 2S 0.36418 93 3PX 0.00555 94 3PY 0.00457 95 3PZ 0.00274 96 8 H 1S 0.53846 97 2S 0.36419 98 3PX 0.00215 99 3PY 0.00797 100 3PZ 0.00274 101 9 H 1S 0.53847 102 2S 0.36416 103 3PX 0.00748 104 3PY 0.00264 105 3PZ 0.00274 106 10 H 1S 0.53847 107 2S 0.36417 108 3PX 0.00555 109 3PY 0.00457 110 3PZ 0.00274 111 11 H 1S 0.53847 112 2S 0.36419 113 3PX 0.00215 114 3PY 0.00797 115 3PZ 0.00274 116 12 H 1S 0.53847 117 2S 0.36416 118 3PX 0.00748 119 3PY 0.00264 120 3PZ 0.00274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803447 0.549307 -0.035827 -0.040449 -0.035829 0.549470 2 C 0.549307 4.803500 0.549489 -0.035829 -0.040462 -0.035827 3 C -0.035827 0.549489 4.803483 0.549310 -0.035827 -0.040442 4 C -0.040449 -0.035829 0.549310 4.803441 0.549471 -0.035827 5 C -0.035829 -0.040462 -0.035827 0.549471 4.803495 0.549328 6 C 0.549470 -0.035827 -0.040442 -0.035827 0.549328 4.803486 7 H 0.368480 -0.042190 0.004815 0.000598 0.004816 -0.042196 8 H -0.042192 0.368486 -0.042193 0.004816 0.000598 0.004816 9 H 0.004815 -0.042186 0.368495 -0.042187 0.004816 0.000598 10 H 0.000598 0.004817 -0.042198 0.368482 -0.042189 0.004815 11 H 0.004817 0.000598 0.004816 -0.042192 0.368486 -0.042194 12 H -0.042186 0.004815 0.000598 0.004815 -0.042186 0.368495 7 8 9 10 11 12 1 C 0.368480 -0.042192 0.004815 0.000598 0.004817 -0.042186 2 C -0.042190 0.368486 -0.042186 0.004817 0.000598 0.004815 3 C 0.004815 -0.042193 0.368495 -0.042198 0.004816 0.000598 4 C 0.000598 0.004816 -0.042187 0.368482 -0.042192 0.004815 5 C 0.004816 0.000598 0.004816 -0.042189 0.368486 -0.042186 6 C -0.042196 0.004816 0.000598 0.004815 -0.042194 0.368495 7 H 0.634410 -0.006436 -0.000188 0.000015 -0.000189 -0.006433 8 H -0.006436 0.634422 -0.006437 -0.000189 0.000015 -0.000188 9 H -0.000188 -0.006437 0.634374 -0.006433 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006433 0.634411 -0.006435 -0.000188 11 H -0.000189 0.000015 -0.000189 -0.006435 0.634424 -0.006438 12 H -0.006433 -0.000188 0.000015 -0.000188 -0.006438 0.634373 Mulliken atomic charges: 1 1 C -0.084450 2 C -0.084517 3 C -0.084520 4 C -0.084447 5 C -0.084516 6 C -0.084520 7 H 0.084496 8 H 0.084481 9 H 0.084508 10 H 0.084496 11 H 0.084481 12 H 0.084509 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000045 2 C -0.000035 3 C -0.000012 4 C 0.000048 5 C -0.000035 6 C -0.000011 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 458.2849 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= -31.4724 YY= -31.4742 ZZ= -38.5392 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3562 YY= 2.3544 ZZ= -4.7106 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0024 YYY= -0.0015 ZZZ= 0.0001 XYY= 0.0023 XXY= 0.0015 XXZ= 0.0009 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.8236 YYYY= -270.8111 ZZZZ= -39.9115 XXXY= 0.0022 XXXZ= -0.0006 YYYX= -0.0023 YYYZ= 0.0004 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2707 XXZZ= -60.4541 YYZZ= -60.4491 XXYZ= -0.0007 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 2.032110177618D+02 E-N=-9.437857189997D+02 KE= 2.299369661902D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.188091 15.870374 2 O -10.187828 15.875524 3 O -10.187824 15.875523 4 O -10.187275 15.885393 5 O -10.187272 15.885394 6 O -10.187008 15.893503 7 O -0.846638 1.490189 8 O -0.739959 1.605162 9 O -0.739943 1.605149 10 O -0.597307 1.464314 11 O -0.597294 1.464286 12 O -0.517766 0.936486 13 O -0.458112 1.301503 14 O -0.438487 1.446230 15 O -0.416497 1.211417 16 O -0.416465 1.211480 17 O -0.359906 0.932297 18 O -0.339601 1.389625 19 O -0.339568 1.389628 20 O -0.246899 1.117495 21 O -0.246887 1.117512 22 V 0.002589 1.352470 23 V 0.002602 1.352471 24 V 0.090978 0.909229 25 V 0.144987 0.957277 26 V 0.144993 0.957283 27 V 0.161743 1.640360 28 V 0.181694 1.213379 29 V 0.181697 1.213320 30 V 0.190492 1.132695 31 V 0.300551 1.473515 32 V 0.300565 1.473447 33 V 0.318045 1.525752 34 V 0.318071 1.525630 35 V 0.467310 1.459162 36 V 0.527000 1.993812 37 V 0.547929 2.906998 38 V 0.550400 1.681119 39 V 0.560869 1.936646 40 V 0.591884 1.506287 41 V 0.601048 2.488024 42 V 0.601066 2.488106 43 V 0.601541 2.040281 44 V 0.601544 2.040265 45 V 0.624565 1.982210 46 V 0.624586 1.982219 47 V 0.667063 2.202922 48 V 0.667067 2.202903 49 V 0.742413 2.249948 50 V 0.819521 2.601044 51 V 0.819535 2.601054 52 V 0.825926 2.918877 53 V 0.844008 2.381237 54 V 0.844038 2.381301 55 V 0.924327 2.492775 56 V 0.936862 2.433626 57 V 0.936896 2.433749 58 V 0.958163 2.938157 59 V 1.078868 2.074947 60 V 1.078874 2.075001 61 V 1.129370 2.258145 62 V 1.129432 2.258167 63 V 1.201486 2.356825 64 V 1.261712 2.396329 65 V 1.300485 2.363374 66 V 1.406639 2.491161 67 V 1.406682 2.491192 68 V 1.428277 2.555350 69 V 1.428318 2.555394 70 V 1.431192 2.478530 71 V 1.431236 2.478563 72 V 1.749746 2.893538 73 V 1.757657 3.068430 74 V 1.814222 3.087270 75 V 1.881482 2.982849 76 V 1.922808 3.298359 77 V 1.922854 3.298382 78 V 1.968782 3.307333 79 V 1.968798 3.307278 80 V 1.977868 3.022209 81 V 1.977905 3.022246 82 V 2.023736 2.965767 83 V 2.073777 3.347226 84 V 2.073821 3.347239 85 V 2.296113 3.514861 86 V 2.296177 3.514849 87 V 2.355785 3.483572 88 V 2.355813 3.483586 89 V 2.366462 3.251078 90 V 2.410337 3.271253 91 V 2.414421 3.342270 92 V 2.414452 3.342403 93 V 2.443319 3.812579 94 V 2.443342 3.812645 95 V 2.494148 4.089879 96 V 2.494178 4.089878 97 V 2.525028 3.847287 98 V 2.593708 3.752348 99 V 2.599521 3.593387 100 V 2.599558 3.593459 101 V 2.657285 3.925484 102 V 2.770831 3.825136 103 V 2.810441 4.248119 104 V 2.810466 4.247930 105 V 3.047975 4.435948 106 V 3.048024 4.436096 107 V 3.191732 5.011630 108 V 3.233816 4.846445 109 V 3.246714 4.866197 110 V 3.246724 4.866194 111 V 3.393141 4.944458 112 V 3.507642 5.393757 113 V 3.507700 5.393948 114 V 3.951119 5.921438 115 V 4.130211 10.115627 116 V 4.161874 10.149008 117 V 4.161897 10.148978 118 V 4.438830 9.908985 119 V 4.438849 9.908884 120 V 4.830046 10.082208 Total kinetic energy from orbitals= 2.299369661902D+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: benzene molecular orbital 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 -10.04045 2 C 1 S Val( 2S) 0.96421 -0.16579 3 C 1 S Ryd( 3S) 0.00056 1.21709 4 C 1 S Ryd( 4S) 0.00003 4.03570 5 C 1 px Val( 2p) 1.14240 -0.04057 6 C 1 px Ryd( 3p) 0.00485 0.94530 7 C 1 py Val( 2p) 1.12115 -0.03753 8 C 1 py Ryd( 3p) 0.00472 0.87767 9 C 1 pz Val( 2p) 0.99845 -0.09671 10 C 1 pz Ryd( 3p) 0.00061 0.62617 11 C 1 dxy Ryd( 3d) 0.00075 2.58050 12 C 1 dxz Ryd( 3d) 0.00039 1.92570 13 C 1 dyz Ryd( 3d) 0.00042 1.93307 14 C 1 dx2y2 Ryd( 3d) 0.00061 2.45963 15 C 1 dz2 Ryd( 3d) 0.00037 2.35719 16 C 2 S Cor( 1S) 1.99910 -10.04045 17 C 2 S Val( 2S) 0.96420 -0.16579 18 C 2 S Ryd( 3S) 0.00056 1.21704 19 C 2 S Ryd( 4S) 0.00003 4.03576 20 C 2 px Val( 2p) 1.06879 -0.03004 21 C 2 px Ryd( 3p) 0.00438 0.71144 22 C 2 py Val( 2p) 1.19478 -0.04806 23 C 2 py Ryd( 3p) 0.00519 1.11158 24 C 2 pz Val( 2p) 0.99847 -0.09671 25 C 2 pz Ryd( 3p) 0.00061 0.62618 26 C 2 dxy Ryd( 3d) 0.00063 2.47257 27 C 2 dxz Ryd( 3d) 0.00051 1.95083 28 C 2 dyz Ryd( 3d) 0.00031 1.90794 29 C 2 dx2y2 Ryd( 3d) 0.00074 2.56758 30 C 2 dz2 Ryd( 3d) 0.00037 2.35715 31 C 3 S Cor( 1S) 1.99910 -10.04044 32 C 3 S Val( 2S) 0.96420 -0.16578 33 C 3 S Ryd( 3S) 0.00055 1.21722 34 C 3 S Ryd( 4S) 0.00003 4.03556 35 C 3 px Val( 2p) 1.18413 -0.04653 36 C 3 px Ryd( 3p) 0.00512 1.07766 37 C 3 py Val( 2p) 1.07945 -0.03157 38 C 3 py Ryd( 3p) 0.00445 0.74528 39 C 3 pz Val( 2p) 0.99845 -0.09671 40 C 3 pz Ryd( 3p) 0.00061 0.62617 41 C 3 dxy Ryd( 3d) 0.00067 2.50706 42 C 3 dxz Ryd( 3d) 0.00032 1.91163 43 C 3 dyz Ryd( 3d) 0.00049 1.94716 44 C 3 dx2y2 Ryd( 3d) 0.00070 2.53312 45 C 3 dz2 Ryd( 3d) 0.00037 2.35721 46 C 4 S Cor( 1S) 1.99910 -10.04045 47 C 4 S Val( 2S) 0.96421 -0.16579 48 C 4 S Ryd( 3S) 0.00056 1.21711 49 C 4 S Ryd( 4S) 0.00003 4.03568 50 C 4 px Val( 2p) 1.14249 -0.04057 51 C 4 px Ryd( 3p) 0.00485 0.94544 52 C 4 py Val( 2p) 1.12106 -0.03752 53 C 4 py Ryd( 3p) 0.00472 0.87754 54 C 4 pz Val( 2p) 0.99845 -0.09671 55 C 4 pz Ryd( 3p) 0.00061 0.62617 56 C 4 dxy Ryd( 3d) 0.00075 2.58047 57 C 4 dxz Ryd( 3d) 0.00039 1.92582 58 C 4 dyz Ryd( 3d) 0.00042 1.93296 59 C 4 dx2y2 Ryd( 3d) 0.00061 2.45967 60 C 4 dz2 Ryd( 3d) 0.00037 2.35720 61 C 5 S Cor( 1S) 1.99910 -10.04044 62 C 5 S Val( 2S) 0.96420 -0.16578 63 C 5 S Ryd( 3S) 0.00056 1.21705 64 C 5 S Ryd( 4S) 0.00003 4.03574 65 C 5 px Val( 2p) 1.06882 -0.03004 66 C 5 px Ryd( 3p) 0.00438 0.71148 67 C 5 py Val( 2p) 1.19475 -0.04806 68 C 5 py Ryd( 3p) 0.00519 1.11154 69 C 5 pz Val( 2p) 0.99846 -0.09671 70 C 5 pz Ryd( 3p) 0.00061 0.62618 71 C 5 dxy Ryd( 3d) 0.00063 2.47265 72 C 5 dxz Ryd( 3d) 0.00051 1.95087 73 C 5 dyz Ryd( 3d) 0.00031 1.90790 74 C 5 dx2y2 Ryd( 3d) 0.00074 2.56751 75 C 5 dz2 Ryd( 3d) 0.00037 2.35716 76 C 6 S Cor( 1S) 1.99910 -10.04045 77 C 6 S Val( 2S) 0.96420 -0.16579 78 C 6 S Ryd( 3S) 0.00055 1.21722 79 C 6 S Ryd( 4S) 0.00003 4.03557 80 C 6 px Val( 2p) 1.18408 -0.04653 81 C 6 px Ryd( 3p) 0.00512 1.07758 82 C 6 py Val( 2p) 1.07950 -0.03158 83 C 6 py Ryd( 3p) 0.00445 0.74535 84 C 6 pz Val( 2p) 0.99845 -0.09671 85 C 6 pz Ryd( 3p) 0.00061 0.62617 86 C 6 dxy Ryd( 3d) 0.00067 2.50717 87 C 6 dxz Ryd( 3d) 0.00032 1.91156 88 C 6 dyz Ryd( 3d) 0.00049 1.94722 89 C 6 dx2y2 Ryd( 3d) 0.00070 2.53299 90 C 6 dz2 Ryd( 3d) 0.00037 2.35721 91 H 7 S Val( 1S) 0.75992 0.09778 92 H 7 S Ryd( 2S) 0.00083 0.57247 93 H 7 px Ryd( 2p) 0.00027 2.82283 94 H 7 py Ryd( 2p) 0.00021 2.74569 95 H 7 pz Ryd( 2p) 0.00012 2.23615 96 H 8 S Val( 1S) 0.75993 0.09777 97 H 8 S Ryd( 2S) 0.00083 0.57251 98 H 8 px Ryd( 2p) 0.00007 2.55617 99 H 8 py Ryd( 2p) 0.00041 3.01233 100 H 8 pz Ryd( 2p) 0.00012 2.23614 101 H 9 S Val( 1S) 0.75992 0.09779 102 H 9 S Ryd( 2S) 0.00083 0.57246 103 H 9 px Ryd( 2p) 0.00038 2.97373 104 H 9 py Ryd( 2p) 0.00010 2.59480 105 H 9 pz Ryd( 2p) 0.00012 2.23615 106 H 10 S Val( 1S) 0.75992 0.09779 107 H 10 S Ryd( 2S) 0.00083 0.57247 108 H 10 px Ryd( 2p) 0.00027 2.82296 109 H 10 py Ryd( 2p) 0.00021 2.74558 110 H 10 pz Ryd( 2p) 0.00012 2.23615 111 H 11 S Val( 1S) 0.75993 0.09777 112 H 11 S Ryd( 2S) 0.00083 0.57251 113 H 11 px Ryd( 2p) 0.00007 2.55622 114 H 11 py Ryd( 2p) 0.00041 3.01230 115 H 11 pz Ryd( 2p) 0.00012 2.23614 116 H 12 S Val( 1S) 0.75992 0.09778 117 H 12 S Ryd( 2S) 0.00083 0.57247 118 H 12 px Ryd( 2p) 0.00038 2.97364 119 H 12 py Ryd( 2p) 0.00010 2.59487 120 H 12 pz Ryd( 2p) 0.00012 2.23614 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23863 1.99910 4.22621 0.01331 6.23863 C 2 -0.23865 1.99910 4.22623 0.01331 6.23865 C 3 -0.23865 1.99910 4.22623 0.01331 6.23865 C 4 -0.23863 1.99910 4.22621 0.01331 6.23863 C 5 -0.23865 1.99910 4.22623 0.01331 6.23865 C 6 -0.23865 1.99910 4.22623 0.01331 6.23865 H 7 0.23864 0.00000 0.75992 0.00143 0.76136 H 8 0.23864 0.00000 0.75993 0.00143 0.76136 H 9 0.23865 0.00000 0.75992 0.00143 0.76135 H 10 0.23864 0.00000 0.75992 0.00143 0.76136 H 11 0.23864 0.00000 0.75993 0.00143 0.76136 H 12 0.23865 0.00000 0.75992 0.00143 0.76135 ======================================================================= * Total * 0.00000 11.99462 29.91689 0.08849 42.00000 Natural Population -------------------------------------------------------- Core 11.99462 ( 99.9552% of 12) Valence 29.91689 ( 99.7230% of 30) Natural Minimal Basis 41.91151 ( 99.7893% of 42) Natural Rydberg Basis 0.08849 ( 0.2107% 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 38.77590 3.22410 6 12 0 3 3 3 0.44 2(2) 1.90 38.77590 3.22410 6 12 0 3 3 3 0.44 3(1) 1.80 38.77590 3.22410 6 12 0 3 3 3 0.44 4(2) 1.80 38.77590 3.22410 6 12 0 3 3 3 0.44 5(1) 1.70 38.77590 3.22410 6 12 0 3 3 3 0.44 6(2) 1.70 38.77590 3.22410 6 12 0 3 3 3 0.44 7(1) 1.60 40.77497 1.22503 6 15 0 0 0 3 0.44 8(2) 1.60 40.10825 1.89175 6 14 0 1 1 3 0.44 9(3) 1.60 40.77497 1.22503 6 15 0 0 0 3 0.44 10(1) 1.50 40.77497 1.22503 6 15 0 0 0 3 0.44 11(2) 1.50 40.10825 1.89175 6 14 0 1 1 3 0.44 12(3) 1.50 40.77497 1.22503 6 15 0 0 0 3 0.44 13(1) 1.60 40.77497 1.22503 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 28.78033 ( 95.934% of 30) ================== ============================ Total Lewis 40.77497 ( 97.083% of 42) ----------------------------------------------------- Valence non-Lewis 1.16510 ( 2.774% of 42) Rydberg non-Lewis 0.05993 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22503 ( 2.917% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98099) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.7505 -0.0048 -0.2884 -0.0354 -0.0001 0.0000 0.0092 0.0000 0.0000 0.0138 -0.0109 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7642 0.0260 0.2496 -0.0244 0.0000 0.0000 0.0116 0.0000 0.0000 0.0119 -0.0109 2. (1.98100) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.1660 0.0342 0.7866 0.0103 0.0000 0.0000 0.0045 0.0000 0.0000 -0.0160 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.21%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.1254 0.0283 -0.7941 -0.0219 0.0000 0.0000 0.0073 0.0000 0.0000 -0.0149 -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 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0067 0.0183 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 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0128 -0.0147 0.0000 0.0000 4. (1.98307) BD ( 1) C 1 - H 7 ( 62.04%) 0.7877* C 1 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 0.6383 -0.0112 -0.5443 0.0095 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0026 -0.0105 ( 37.96%) 0.6161* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0173 0.0148 0.0000 5. (1.98100) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.6250 -0.0331 0.5056 -0.0135 0.0000 0.0000 -0.0166 0.0000 0.0000 0.0011 -0.0109 ( 50.00%) 0.7071* C 3 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.5982 -0.0081 -0.5370 -0.0348 -0.0001 0.0000 -0.0161 0.0000 0.0000 0.0041 -0.0109 6. (1.66534) 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0064 0.0184 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 0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0192 -0.0034 0.0000 0.0000 7. (1.98306) BD ( 1) C 2 - H 8 ( 62.04%) 0.7877* C 2 s( 29.56%)p 2.38( 70.40%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 0.1520 -0.0027 0.8250 -0.0144 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0156 0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0041 -0.0224 0.0000 8. (1.98098) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.1254 -0.0283 0.7941 0.0218 0.0000 0.0000 0.0073 0.0000 0.0000 -0.0149 -0.0109 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.1660 -0.0342 -0.7866 -0.0103 0.0000 0.0000 0.0045 0.0000 0.0000 -0.0160 -0.0109 9. (1.98307) BD ( 1) C 3 - H 9 ( 62.04%) 0.7877* C 3 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 0.7905 -0.0138 0.2807 -0.0049 -0.0001 0.0000 -0.0105 0.0000 0.0000 -0.0129 0.0105 ( 37.96%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0215 -0.0076 0.0000 10. (1.98100) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.7504 0.0048 0.2884 0.0354 -0.0001 0.0000 0.0092 0.0000 0.0000 0.0138 -0.0109 ( 50.00%) 0.7071* C 5 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.7642 -0.0261 -0.2495 0.0244 0.0000 0.0000 0.0116 0.0000 0.0000 0.0119 -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 0.0000 0.0000 0.0001 0.0000 0.9997 -0.0133 0.0000 0.0191 -0.0037 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0125 -0.0149 0.0000 0.0000 12. (1.98307) BD ( 1) C 4 - H 10 ( 62.04%) 0.7877* C 4 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 0.6384 -0.0112 -0.5442 0.0095 0.0000 0.0000 0.0164 0.0000 0.0000 -0.0026 0.0105 ( 37.96%) 0.6161* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0173 0.0148 0.0000 13. (1.98099) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6250 0.0330 -0.5057 0.0135 0.0001 0.0000 -0.0165 0.0000 0.0000 0.0011 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.5983 0.0081 0.5370 0.0348 -0.0001 0.0000 -0.0161 0.0000 0.0000 0.0041 -0.0109 14. (1.98306) BD ( 1) C 5 - H 11 ( 62.04%) 0.7877* C 5 s( 29.56%)p 2.38( 70.40%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 0.1522 -0.0027 0.8250 -0.0144 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0156 -0.0105 ( 37.96%) 0.6161* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0041 -0.0224 0.0000 15. (1.98307) BD ( 1) C 6 - H 12 ( 62.04%) 0.7877* C 6 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 0.7905 -0.0138 0.2809 -0.0049 0.0000 0.0000 0.0105 0.0000 0.0000 0.0129 -0.0105 ( 37.96%) 0.6161* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0215 -0.0076 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 0.0002 0.0000 -0.0001 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 0.0000 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 -0.0001 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 -0.0002 0.0000 0.0001 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 0.0000 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00483) RY*( 1) C 1 s( 0.43%)p99.99( 92.53%)d16.22( 7.03%) 0.0000 -0.0134 0.0634 0.0115 0.0230 0.7315 -0.0196 -0.6239 0.0000 0.0000 0.2601 0.0000 0.0000 -0.0417 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 -0.0256 0.6432 -0.0300 0.7542 0.0000 0.0002 0.0201 0.0000 0.0000 0.1244 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.59%)d61.85( 98.41%) 0.0000 0.0000 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1258 -0.0001 0.6091 0.7830 0.0000 0.0000 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0081 0.9339 0.0000 -0.3389 0.1136 0.0000 0.0000 26. (0.00023) RY*( 5) C 1 s( 96.58%)p 0.00( 0.07%)d 0.03( 3.35%) 0.0000 0.0032 0.9770 0.1063 -0.0152 -0.0130 0.0130 0.0111 0.0000 0.0000 -0.1769 -0.0002 -0.0002 0.0292 0.0363 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.63%)d60.18( 98.37%) 28. (0.00005) RY*( 7) C 1 s( 55.15%)p 0.01( 0.29%)d 0.81( 44.56%) 29. (0.00001) RY*( 8) C 1 s( 6.74%)p 1.06( 7.12%)d12.78( 86.14%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 31. (0.00000) RY*(10) C 1 s( 41.12%)p 0.00( 0.03%)d 1.43( 58.85%) 32. (0.00483) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.20( 7.03%) 0.0000 -0.0134 0.0635 0.0116 -0.0055 -0.1741 -0.0297 -0.9456 0.0000 0.0001 -0.0939 0.0000 0.0000 0.2461 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 -0.0388 0.9748 0.0072 -0.1795 0.0000 -0.0001 -0.1177 0.0000 0.0000 -0.0451 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.59%)d61.72( 98.41%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0086 0.1260 0.0001 -0.9665 0.2234 0.0000 0.0000 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0081 -0.9339 0.0000 -0.1914 -0.3020 0.0000 -0.0001 36. (0.00023) RY*( 5) C 2 s( 96.58%)p 0.00( 0.07%)d 0.03( 3.35%) 0.0000 0.0032 0.9770 0.1064 0.0036 0.0029 0.0197 0.0169 0.0000 0.0001 0.0643 0.0002 0.0001 -0.1673 0.0364 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.63%)d60.17( 98.37%) 38. (0.00005) RY*( 7) C 2 s( 55.16%)p 0.01( 0.29%)d 0.81( 44.55%) 39. (0.00001) RY*( 8) C 2 s( 6.73%)p 1.06( 7.12%)d12.79( 86.15%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 41. (0.00000) RY*(10) C 2 s( 41.12%)p 0.00( 0.03%)d 1.43( 58.85%) 42. (0.00483) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.25( 7.03%) 0.0000 -0.0134 0.0634 0.0115 -0.0284 -0.9061 -0.0101 -0.3216 0.0000 0.0000 -0.1662 0.0000 0.0000 -0.2044 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 0.0132 -0.3316 -0.0372 0.9341 0.0000 0.0001 -0.0977 0.0000 0.0000 0.0796 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.59%)d61.77( 98.41%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1259 0.0001 -0.3735 0.9190 0.0000 0.0000 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0081 0.9339 0.0000 0.2679 0.2368 0.0000 -0.0001 46. (0.00023) RY*( 5) C 3 s( 96.58%)p 0.00( 0.07%)d 0.03( 3.35%) 0.0000 0.0032 0.9770 0.1064 0.0189 0.0161 0.0067 0.0054 0.0000 -0.0001 0.1133 0.0000 -0.0002 0.1390 0.0363 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.63%)d60.19( 98.37%) 48. (0.00005) RY*( 7) C 3 s( 55.16%)p 0.01( 0.29%)d 0.81( 44.55%) 49. (0.00001) RY*( 8) C 3 s( 15.15%)p 0.43( 6.50%)d 5.17( 78.35%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 51. (0.00001) RY*(10) C 3 s( 32.70%)p 0.02( 0.65%)d 2.04( 66.64%) 52. (0.00483) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.22( 7.03%) 0.0000 -0.0134 0.0634 0.0115 -0.0230 -0.7318 0.0196 0.6236 0.0000 0.0000 0.2601 0.0000 0.0000 -0.0417 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 0.0256 -0.6429 0.0300 -0.7544 0.0000 0.0002 0.0198 0.0000 0.0000 0.1245 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.59%)d61.97( 98.41%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1257 -0.0001 -0.6766 -0.7254 0.0000 0.0000 55. (0.00040) RY*( 4) C 4 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 -0.0081 -0.9339 0.0000 -0.1660 0.3166 -0.0001 0.0000 56. (0.00023) RY*( 5) C 4 s( 96.58%)p 0.00( 0.07%)d 0.03( 3.35%) 0.0000 0.0032 0.9770 0.1063 0.0153 0.0132 -0.0130 -0.0108 0.0000 0.0001 -0.1771 0.0002 0.0002 0.0282 0.0363 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.63%)d60.18( 98.37%) 58. (0.00005) RY*( 7) C 4 s( 55.15%)p 0.01( 0.29%)d 0.81( 44.56%) 59. (0.00001) RY*( 8) C 4 s( 6.81%)p 1.05( 7.12%)d12.64( 86.08%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 61. (0.00000) RY*(10) C 4 s( 41.06%)p 0.00( 0.03%)d 1.43( 58.91%) 62. (0.00483) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.20( 7.03%) 0.0000 -0.0134 0.0635 0.0116 0.0055 0.1745 0.0297 0.9455 0.0000 0.0000 -0.0940 0.0000 0.0000 0.2461 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 -0.0388 0.9748 0.0071 -0.1799 0.0000 0.0001 0.1178 0.0000 0.0000 0.0449 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.58%)d62.23( 98.42%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1255 0.0001 0.9827 -0.1362 0.0000 0.0000 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.23%)d 0.15( 12.77%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0081 0.9339 0.0000 0.0706 -0.3503 0.0000 0.0001 66. (0.00023) RY*( 5) C 5 s( 96.58%)p 0.00( 0.07%)d 0.03( 3.35%) 0.0000 0.0032 0.9770 0.1064 -0.0037 -0.0032 -0.0197 -0.0168 0.0000 0.0001 0.0634 -0.0001 0.0000 -0.1677 0.0364 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.63%)d60.17( 98.37%) 68. (0.00005) RY*( 7) C 5 s( 55.16%)p 0.01( 0.29%)d 0.81( 44.55%) 69. (0.00001) RY*( 8) C 5 s( 6.73%)p 1.06( 7.12%)d12.80( 86.15%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 71. (0.00000) RY*(10) C 5 s( 41.11%)p 0.00( 0.03%)d 1.43( 58.86%) 72. (0.00483) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.25( 7.03%) 0.0000 -0.0134 0.0634 0.0115 0.0285 0.9060 0.0101 0.3220 0.0000 0.0000 -0.1662 0.0000 0.0000 -0.2044 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 0.0132 -0.3319 -0.0372 0.9340 0.0000 -0.0001 0.0979 0.0000 0.0000 -0.0794 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.58%)d62.16( 98.42%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1255 0.0001 0.2899 -0.9487 0.0000 0.0000 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.23%)d 0.15( 12.77%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0081 0.9339 0.0000 -0.3571 0.0144 0.0000 -0.0001 76. (0.00023) RY*( 5) C 6 s( 96.58%)p 0.00( 0.07%)d 0.03( 3.35%) 0.0000 0.0032 0.9770 0.1063 -0.0189 -0.0160 -0.0067 -0.0057 0.0000 0.0000 0.1125 0.0000 0.0001 0.1396 0.0363 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.63%)d60.19( 98.37%) 78. (0.00005) RY*( 7) C 6 s( 55.16%)p 0.01( 0.29%)d 0.81( 44.55%) 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( 11.23%)d 7.91( 88.77%) 81. (0.00001) RY*(10) C 6 s( 32.70%)p 0.02( 0.65%)d 2.04( 66.64%) 82. (0.00083) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0061 0.0051 0.0000 83. (0.00012) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 -0.0001 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 0.0015 0.0078 0.0000 87. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 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 0.0075 0.0027 0.0001 91. (0.00012) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0001 0.0000 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 0.0060 -0.0052 0.0000 95. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0001 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 -0.0014 -0.0078 0.0000 99. (0.00012) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 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 -0.0075 -0.0026 0.0000 103. (0.00012) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0001 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. (0.01574) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.7505 -0.0048 -0.2884 -0.0354 -0.0001 0.0000 0.0092 0.0000 0.0000 0.0138 -0.0109 ( 50.00%) -0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7642 0.0260 0.2496 -0.0244 0.0000 0.0000 0.0116 0.0000 0.0000 0.0119 -0.0109 107. (0.01573) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.1660 0.0342 0.7866 0.0103 0.0000 0.0000 0.0045 0.0000 0.0000 -0.0160 -0.0109 ( 50.00%) -0.7071* C 6 s( 35.21%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.1254 0.0283 -0.7941 -0.0219 0.0000 0.0000 0.0073 0.0000 0.0000 -0.0149 -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 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0067 0.0183 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 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0128 -0.0147 0.0000 0.0000 109. (0.01224) 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 -0.5436 -0.0126 0.0010 -0.6383 0.0112 0.5443 -0.0095 0.0000 0.0000 0.0164 0.0000 0.0000 -0.0026 0.0105 ( 62.04%) -0.7877* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0173 -0.0148 0.0000 110. (0.01573) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 0.6250 0.0331 -0.5056 0.0135 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0011 0.0109 ( 50.00%) -0.7071* C 3 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 -0.5982 0.0081 0.5370 0.0348 0.0001 0.0000 0.0161 0.0000 0.0000 -0.0041 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 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0133 0.0000 0.0064 -0.0184 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 -0.0001 0.0000 0.0000 0.0000 -0.9997 0.0133 0.0000 -0.0192 0.0034 0.0000 0.0000 112. (0.01225) BD*( 1) C 2 - H 8 ( 37.96%) 0.6161* C 2 s( 29.56%)p 2.38( 70.40%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 -0.1520 0.0027 -0.8250 0.0144 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0156 -0.0105 ( 62.04%) -0.7877* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0041 0.0224 0.0000 113. (0.01574) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.1254 0.0283 -0.7941 -0.0218 0.0000 0.0000 -0.0073 0.0000 0.0000 0.0149 0.0109 ( 50.00%) -0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 0.1660 0.0342 0.7866 0.0103 0.0000 0.0000 -0.0045 0.0000 0.0000 0.0160 0.0109 114. (0.01225) BD*( 1) C 3 - H 9 ( 37.96%) 0.6161* C 3 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 -0.7905 0.0138 -0.2807 0.0049 0.0001 0.0000 0.0105 0.0000 0.0000 0.0129 -0.0105 ( 62.04%) -0.7877* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0215 0.0076 0.0000 115. (0.01573) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.7504 0.0048 0.2884 0.0354 -0.0001 0.0000 0.0092 0.0000 0.0000 0.0138 -0.0109 ( 50.00%) -0.7071* C 5 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.7642 -0.0261 -0.2495 0.0244 0.0000 0.0000 0.0116 0.0000 0.0000 0.0119 -0.0109 116. (0.33241) 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 0.0000 0.0000 0.0001 0.0000 0.9997 -0.0133 0.0000 0.0191 -0.0037 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0125 -0.0149 0.0000 0.0000 117. (0.01224) 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 0.5436 0.0126 -0.0010 -0.6384 0.0112 0.5442 -0.0095 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0026 -0.0105 ( 62.04%) -0.7877* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0173 -0.0148 0.0000 118. (0.01574) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.6250 -0.0330 0.5057 -0.0135 -0.0001 0.0000 0.0165 0.0000 0.0000 -0.0011 0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 0.5983 -0.0081 -0.5370 -0.0348 0.0001 0.0000 0.0161 0.0000 0.0000 -0.0041 0.0109 119. (0.01225) BD*( 1) C 5 - H 11 ( 37.96%) 0.6161* C 5 s( 29.56%)p 2.38( 70.40%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 -0.1522 0.0027 -0.8250 0.0144 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0156 0.0105 ( 62.04%) -0.7877* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0041 0.0224 0.0000 120. (0.01225) BD*( 1) C 6 - H 12 ( 37.96%) 0.6161* C 6 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 -0.7905 0.0138 -0.2809 0.0049 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0129 0.0105 ( 62.04%) -0.7877* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0215 0.0076 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 90.0 199.5 90.0 203.2 3.7 90.0 15.9 3.6 2. BD ( 1) C 1 - C 6 90.0 79.6 90.0 75.9 3.7 90.0 263.2 3.7 3. BD ( 2) C 1 - C 6 90.0 79.6 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 139.6 90.0 143.2 3.7 90.0 315.9 3.7 6. BD ( 2) C 2 - C 3 90.0 139.6 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 79.6 90.0 83.2 3.7 90.0 255.9 3.7 10. BD ( 1) C 4 - C 5 90.0 19.5 90.0 23.2 3.7 90.0 195.9 3.7 11. BD ( 2) C 4 - C 5 90.0 19.5 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 319.6 90.0 323.2 3.6 90.0 135.9 3.7 108. BD*( 2) C 1 - C 6 90.0 79.6 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 139.6 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 19.5 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 0.72 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 0.72 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 2.49 1.27 0.050 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.12 1.17 0.032 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 2.49 1.27 0.050 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 8 1.12 1.17 0.032 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.32 1.17 0.046 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.32 1.17 0.046 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 2.49 1.27 0.050 2. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.032 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 2.49 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 0.032 3. BD ( 2) C 1 - C 6 / 35. RY*( 4) C 2 1.47 1.00 0.038 3. BD ( 2) C 1 - C 6 / 65. RY*( 4) C 5 1.47 1.00 0.038 3. BD ( 2) C 1 - C 6 /111. BD*( 2) C 2 - C 3 20.41 0.28 0.068 3. BD ( 2) C 1 - C 6 /116. BD*( 2) C 4 - C 5 20.41 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 0.77 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 2.49 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 0.032 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.49 1.27 0.050 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.032 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 1.47 1.00 0.038 6. BD ( 2) C 2 - C 3 / 55. RY*( 4) C 4 1.47 1.00 0.038 6. BD ( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 6 20.41 0.28 0.068 6. BD ( 2) C 2 - C 3 /116. BD*( 2) C 4 - C 5 20.41 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 0.77 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 3.56 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 0.72 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 2.49 1.27 0.050 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 8 2.32 1.17 0.046 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.032 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.49 1.27 0.050 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 10 1.12 1.17 0.032 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.32 1.17 0.046 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 3.56 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 0.77 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 2.49 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 0.032 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - C 6 2.49 1.27 0.050 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.032 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 1.47 1.00 0.038 11. BD ( 2) C 4 - C 5 / 75. RY*( 4) C 6 1.47 1.00 0.038 11. BD ( 2) C 4 - C 5 /108. BD*( 2) C 1 - C 6 20.41 0.28 0.068 11. BD ( 2) C 4 - C 5 /111. BD*( 2) C 2 - C 3 20.41 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 0.77 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 3.56 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 0.72 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 2.49 1.27 0.050 13. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.32 1.17 0.046 13. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.49 1.27 0.050 13. BD ( 1) C 5 - C 6 /117. BD*( 1) C 4 - H 10 2.31 1.17 0.046 13. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.12 1.17 0.032 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.032 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 3.56 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 0.77 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 0.77 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 0.66 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 0.66 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 0.66 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 0.66 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 0.66 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 1.70 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 1.70 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 1.98099 -0.68177 110(g),107(g),120(v),114(v) 43(v),73(v),109(g),112(g) 72(v),42(v) 2. BD ( 1) C 1 - C 6 1.98100 -0.68193 118(g),106(g),119(v),112(v) 63(v),33(v),120(g),109(g) 32(v),62(v) 3. BD ( 2) C 1 - C 6 1.66532 -0.23793 116(v),111(v),35(v),65(v) 4. BD ( 1) C 1 - H 7 1.98307 -0.51218 118(v),110(v),72(v),32(v) 107(g),106(g) 5. BD ( 1) C 2 - C 3 1.98100 -0.68195 106(g),113(g),117(v),109(v) 23(v),53(v),114(g),112(g) 52(v),22(v) 6. BD ( 2) C 2 - C 3 1.66534 -0.23793 116(v),108(v),25(v),55(v) 7. BD ( 1) C 2 - H 8 1.98306 -0.51215 113(v),107(v),42(v),22(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98098 -0.68177 110(g),115(g),112(v),119(v) 33(v),63(v),114(g),117(g) 62(v),32(v) 9. BD ( 1) C 3 - H 9 1.98307 -0.51219 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98100 -0.68193 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 -0.23793 108(v),111(v),45(v),75(v) 12. BD ( 1) C 4 - H 10 1.98307 -0.51218 118(v),110(v),62(v),42(v) 115(g),113(g) 13. BD ( 1) C 5 - C 6 1.98099 -0.68180 115(g),107(g),109(v),117(v) 53(v),23(v),119(g),120(g) 22(v),52(v) 14. BD ( 1) C 5 - H 11 1.98306 -0.51215 113(v),107(v),52(v),72(v) 115(g),118(g) 15. BD ( 1) C 6 - H 12 1.98307 -0.51218 106(v),115(v),22(v),62(v) 107(g),118(g) 16. CR ( 1) C 1 1.99911 -10.04083 73(v),33(v),110(v),118(v) 120(v),112(v) 17. CR ( 1) C 2 1.99911 -10.04082 43(v),23(v),113(v),107(v) 114(v),109(v) 18. CR ( 1) C 3 1.99911 -10.04082 33(v),53(v),106(v),115(v) 112(v),117(v) 19. CR ( 1) C 4 1.99911 -10.04083 63(v),43(v),118(v),110(v) 119(v),114(v) 20. CR ( 1) C 5 1.99911 -10.04082 53(v),73(v),113(v),107(v) 117(v),120(v) 21. CR ( 1) C 6 1.99911 -10.04083 23(v),63(v),115(v),106(v) 109(v),119(v) 22. RY*( 1) C 1 0.00483 1.27815 23. RY*( 2) C 1 0.00273 0.71491 24. RY*( 3) C 1 0.00061 1.93046 25. RY*( 4) C 1 0.00040 0.76537 26. RY*( 5) C 1 0.00023 1.10989 27. RY*( 6) C 1 0.00010 2.42492 28. RY*( 7) C 1 0.00005 3.50355 29. RY*( 8) C 1 0.00001 2.43517 30. RY*( 9) C 1 0.00000 1.78997 31. RY*( 10) C 1 0.00000 2.98754 32. RY*( 1) C 2 0.00483 1.27813 33. RY*( 2) C 2 0.00273 0.71497 34. RY*( 3) C 2 0.00061 1.93045 35. RY*( 4) C 2 0.00040 0.76545 36. RY*( 5) C 2 0.00023 1.10971 37. RY*( 6) C 2 0.00010 2.42488 38. RY*( 7) C 2 0.00005 3.50394 39. RY*( 8) C 2 0.00001 2.43515 40. RY*( 9) C 2 0.00000 1.78989 41. RY*( 10) C 2 0.00000 2.98736 42. RY*( 1) C 3 0.00483 1.27814 43. RY*( 2) C 3 0.00273 0.71489 44. RY*( 3) C 3 0.00061 1.93044 45. RY*( 4) C 3 0.00040 0.76540 46. RY*( 5) C 3 0.00023 1.10993 47. RY*( 6) C 3 0.00010 2.42496 48. RY*( 7) C 3 0.00005 3.50376 49. RY*( 8) C 3 0.00001 2.57031 50. RY*( 9) C 3 0.00000 1.78997 51. RY*( 10) C 3 0.00001 2.85215 52. RY*( 1) C 4 0.00483 1.27815 53. RY*( 2) C 4 0.00273 0.71491 54. RY*( 3) C 4 0.00061 1.93051 55. RY*( 4) C 4 0.00040 0.76532 56. RY*( 5) C 4 0.00023 1.10989 57. RY*( 6) C 4 0.00010 2.42493 58. RY*( 7) C 4 0.00005 3.50354 59. RY*( 8) C 4 0.00001 2.43625 60. RY*( 9) C 4 0.00000 1.78997 61. RY*( 10) C 4 0.00000 2.98649 62. RY*( 1) C 5 0.00483 1.27814 63. RY*( 2) C 5 0.00273 0.71498 64. RY*( 3) C 5 0.00061 1.93063 65. RY*( 4) C 5 0.00040 0.76528 66. RY*( 5) C 5 0.00023 1.10971 67. RY*( 6) C 5 0.00010 2.42489 68. RY*( 7) C 5 0.00005 3.50396 69. RY*( 8) C 5 0.00001 2.43516 70. RY*( 9) C 5 0.00000 1.78990 71. RY*( 10) C 5 0.00000 2.98734 72. RY*( 1) C 6 0.00483 1.27813 73. RY*( 2) C 6 0.00273 0.71489 74. RY*( 3) C 6 0.00061 1.93057 75. RY*( 4) C 6 0.00040 0.76526 76. RY*( 5) C 6 0.00023 1.10994 77. RY*( 6) C 6 0.00010 2.42496 78. RY*( 7) C 6 0.00005 3.50374 79. RY*( 8) C 6 0.00001 2.57032 80. RY*( 9) C 6 0.00000 1.78997 81. RY*( 10) C 6 0.00001 2.85215 82. RY*( 1) H 7 0.00083 0.57397 83. RY*( 2) H 7 0.00012 2.23615 84. RY*( 3) H 7 0.00006 2.54013 85. RY*( 4) H 7 0.00001 3.02089 86. RY*( 1) H 8 0.00083 0.57401 87. RY*( 2) H 8 0.00012 2.23614 88. RY*( 3) H 8 0.00006 2.54015 89. RY*( 4) H 8 0.00001 3.02085 90. RY*( 1) H 9 0.00083 0.57396 91. RY*( 2) H 9 0.00012 2.23615 92. RY*( 3) H 9 0.00006 2.54013 93. RY*( 4) H 9 0.00001 3.02091 94. RY*( 1) H 10 0.00083 0.57397 95. RY*( 2) H 10 0.00012 2.23615 96. RY*( 3) H 10 0.00006 2.54014 97. RY*( 4) H 10 0.00001 3.02091 98. RY*( 1) H 11 0.00083 0.57401 99. RY*( 2) H 11 0.00012 2.23614 100. RY*( 3) H 11 0.00006 2.54015 101. RY*( 4) H 11 0.00001 3.02087 102. RY*( 1) H 12 0.00083 0.57396 103. RY*( 2) H 12 0.00012 2.23614 104. RY*( 3) H 12 0.00006 2.54013 105. RY*( 4) H 12 0.00001 3.02089 106. BD*( 1) C 1 - C 2 0.01574 0.58757 107. BD*( 1) C 1 - C 6 0.01573 0.58785 108. BD*( 2) C 1 - C 6 0.33241 0.04281 116(v),111(v),75(g),25(g) 109. BD*( 1) C 1 - H 7 0.01224 0.48553 110. BD*( 1) C 2 - C 3 0.01573 0.58790 111. BD*( 2) C 2 - C 3 0.33240 0.04281 116(v),108(v),45(g),35(g) 112. BD*( 1) C 2 - H 8 0.01225 0.48550 113. BD*( 1) C 3 - C 4 0.01574 0.58757 114. BD*( 1) C 3 - H 9 0.01225 0.48554 115. BD*( 1) C 4 - C 5 0.01573 0.58786 116. BD*( 2) C 4 - C 5 0.33241 0.04281 108(v),111(v),65(g),55(g) 117. BD*( 1) C 4 - H 10 0.01224 0.48554 118. BD*( 1) C 5 - C 6 0.01574 0.58762 119. BD*( 1) C 5 - H 11 0.01225 0.48551 120. BD*( 1) C 6 - H 12 0.01225 0.48553 ------------------------------- Total Lewis 40.77497 ( 97.0833%) Valence non-Lewis 1.16510 ( 2.7740%) Rydberg non-Lewis 0.05993 ( 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|KEN10|15-Oct-2012|0||# r b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||benzene molecular o rbital||0,1|C,0,1.06282579,-0.90590199,-0.00000503|C,0,-0.25326216,-1. 37325011,-0.00006847|C,0,-1.31599092,-0.46745614,0.00005539|C,0,-1.062 74908,0.90599059,-0.00000776|C,0,0.25314654,1.37326833,-0.00006131|C,0 ,1.31603095,0.46735076,0.00005718|H,0,1.88970797,-1.6110051,0.00006629 |H,0,-0.45014274,-2.44198361,-0.00007741|H,0,-2.3400338,-0.83108542,0. 00015315|H,0,-1.88980345,1.61088083,-0.0000075|H,0,0.4502738,2.4419494 9,-0.00001856|H,0,2.33999156,0.83123514,0.00006408||Version=EM64W-G09R evC.01|State=1-A|HF=-232.258205|RMSD=3.831e-009|Dipole=-0.0000047,0.00 00016,0.0000431|Quadrupole=1.7517794,1.7504349,-3.5022143,-0.0000174,- 0.000027,-0.0000312|PG=C01 [X(C6H6)]||@ ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 15 14:56:51 2012.