Entering Link 1 = C:\G09W\l1.exe PID= 5084. 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 26-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\alf10\3rdyearlab\Benzene\Boratabenzene\Borata_ALF_MO.chk --------------------------------------------------------------- # rb3lyp/6-31g(d,p) scrf=check pop=(nbo,full) geom=connectivity --------------------------------------------------------------- 1/38=1,40=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=1,70=2,74=-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; ------------- Boratabenzene ------------- Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C 1.27741 -0.72078 -0.00001 C 1.21986 0.67691 0.00002 C 0.00014 1.37489 0.00001 C -1.2197 0.67717 -0.00003 C -1.27756 -0.72054 0.00001 H -0.00026 -2.75127 0. H 2.28268 -1.15988 -0.00003 H 2.14193 1.27079 0. H 0.00027 2.46654 0.00002 H -2.14167 1.2712 0. H -2.28295 -1.15934 0.00005 B -0.00019 -1.53279 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277413 -0.720778 -0.000011 2 6 0 1.219864 0.676905 0.000016 3 6 0 0.000136 1.374892 0.000006 4 6 0 -1.219699 0.677168 -0.000031 5 6 0 -1.277558 -0.720537 0.000011 6 1 0 -0.000257 -2.751270 -0.000003 7 1 0 2.282680 -1.159878 -0.000030 8 1 0 2.141934 1.270787 0.000005 9 1 0 0.000271 2.466542 0.000018 10 1 0 -2.141670 1.271202 -0.000002 11 1 0 -2.282953 -1.159344 0.000052 12 5 0 -0.000187 -1.532789 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398868 0.000000 3 C 2.454235 1.405319 0.000000 4 C 2.861786 2.439563 1.405282 0.000000 5 C 2.554971 2.861811 2.454247 1.398901 0.000000 6 H 2.399028 3.638829 4.126162 3.638849 2.399036 7 H 1.096983 2.122110 3.411021 3.954921 3.587244 8 H 2.171112 1.096772 2.144326 3.413643 3.957056 9 H 3.433672 2.165688 1.091650 2.165685 3.433704 10 H 3.957033 3.413663 2.144315 1.096772 2.171109 11 H 3.587276 3.954938 3.410990 2.122094 1.096983 12 B 1.513810 2.524138 2.907681 2.524107 1.513748 6 7 8 9 10 6 H 0.000000 7 H 2.782863 0.000000 8 H 4.556963 2.434736 0.000000 9 H 5.217812 4.284894 2.452866 0.000000 10 H 4.556965 5.048270 4.283604 2.452907 0.000000 11 H 2.782971 4.565633 5.048283 4.284876 2.434649 12 B 1.218481 2.313124 3.528274 3.999331 3.528217 11 12 11 H 0.000000 12 B 2.313112 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] 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 -1.277413 0.720778 -0.000011 2 6 0 -1.219864 -0.676905 0.000016 3 6 0 -0.000136 -1.374892 0.000006 4 6 0 1.219699 -0.677168 -0.000031 5 6 0 1.277558 0.720537 0.000011 6 1 0 0.000257 2.751270 -0.000003 7 1 0 -2.282680 1.159878 -0.000030 8 1 0 -2.141934 -1.270786 0.000005 9 1 0 -0.000271 -2.466542 0.000018 10 1 0 2.141670 -1.271202 -0.000002 11 1 0 2.282953 1.159344 0.000052 12 5 0 0.000187 1.532789 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104297 5.3407741 2.7121378 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 188.3729151670 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= 1.27D-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=27462769. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020529842 A.U. after 13 cycles Convg = 0.8162D-08 -V/T = 2.0096 ********************************************************************** 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 -- -9.98369 -9.98368 -9.97445 -9.94513 -9.94512 Alpha occ. eigenvalues -- -6.47347 -0.60434 -0.51956 -0.46080 -0.36650 Alpha occ. eigenvalues -- -0.32174 -0.28940 -0.20944 -0.20375 -0.18988 Alpha occ. eigenvalues -- -0.16871 -0.13208 -0.09171 -0.08387 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21469 0.23248 0.26833 0.31516 0.33505 Alpha virt. eigenvalues -- 0.35289 0.35787 0.37027 0.41018 0.45214 Alpha virt. eigenvalues -- 0.48963 0.50936 0.51657 0.61206 0.61754 Alpha virt. eigenvalues -- 0.67918 0.69094 0.73828 0.76097 0.78817 Alpha virt. eigenvalues -- 0.80228 0.80421 0.81753 0.82601 0.83742 Alpha virt. eigenvalues -- 0.85615 0.86862 0.93698 0.98932 1.00632 Alpha virt. eigenvalues -- 1.01162 1.03226 1.03475 1.05596 1.11343 Alpha virt. eigenvalues -- 1.13404 1.16342 1.18818 1.26624 1.28277 Alpha virt. eigenvalues -- 1.30655 1.39453 1.39744 1.40915 1.48842 Alpha virt. eigenvalues -- 1.55973 1.58330 1.61771 1.62215 1.63740 Alpha virt. eigenvalues -- 1.75573 1.84677 1.86780 2.00387 2.06996 Alpha virt. eigenvalues -- 2.07251 2.08975 2.11647 2.11753 2.15283 Alpha virt. eigenvalues -- 2.18609 2.20395 2.28185 2.36370 2.45645 Alpha virt. eigenvalues -- 2.48160 2.50336 2.52033 2.52998 2.53629 Alpha virt. eigenvalues -- 2.58812 2.59224 2.60336 2.66664 2.66838 Alpha virt. eigenvalues -- 2.67677 2.73899 2.74821 2.77916 2.81006 Alpha virt. eigenvalues -- 2.88052 2.91969 2.93075 3.13357 3.19433 Alpha virt. eigenvalues -- 3.24209 3.31682 3.41438 3.42267 3.50917 Alpha virt. eigenvalues -- 3.62027 3.66264 3.86817 4.07536 4.38381 Alpha virt. eigenvalues -- 4.41717 4.61097 4.68170 4.95137 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -9.98369 -9.98368 -9.97445 -9.94513 -9.94512 1 1 C 1S 0.00484 -0.00474 -0.00017 0.82529 -0.55212 2 2S 0.00006 0.00001 0.00018 0.04171 -0.02731 3 2PX 0.00000 -0.00001 0.00003 -0.00036 0.00030 4 2PY 0.00017 -0.00023 0.00003 -0.00037 0.00011 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00260 -0.00303 -0.00395 -0.02060 0.00622 7 3PX -0.00007 -0.00042 -0.00167 -0.00468 -0.00018 8 3PY -0.00140 0.00194 0.00113 0.00324 0.00085 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00022 0.00020 0.00009 -0.00721 0.00505 11 4YY -0.00031 0.00030 0.00013 -0.00729 0.00496 12 4ZZ -0.00010 0.00011 0.00007 -0.00760 0.00529 13 4XY -0.00003 0.00003 -0.00003 -0.00015 0.00006 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 0.71262 -0.69071 -0.02759 -0.00593 0.00397 17 2S 0.03525 -0.03431 -0.00191 -0.00078 0.00024 18 2PX -0.00011 0.00002 -0.00027 0.00002 -0.00004 19 2PY -0.00010 0.00016 0.00014 -0.00031 0.00024 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01151 0.01047 0.00830 0.00926 -0.00067 22 3PX -0.00160 0.00120 0.00370 0.00250 0.00034 23 3PY -0.00091 0.00100 0.00068 0.00369 -0.00010 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00640 0.00632 -0.00012 -0.00009 0.00010 26 4YY -0.00643 0.00631 -0.00007 -0.00037 0.00034 27 4ZZ -0.00682 0.00657 0.00008 -0.00012 -0.00002 28 4XY 0.00002 -0.00004 0.00011 0.00007 -0.00004 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 0.03845 0.00062 0.99209 0.00012 0.00002 32 2S 0.00133 0.00002 0.04953 0.00021 0.00004 33 2PX 0.00001 -0.00038 0.00000 0.00000 0.00002 34 2PY -0.00027 0.00000 -0.00009 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00698 0.00011 -0.01833 -0.00504 -0.00100 37 3PX -0.00003 0.00190 0.00000 0.00003 -0.00015 38 3PY 0.00279 0.00004 -0.00443 -0.00348 -0.00069 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00103 -0.00002 -0.00906 0.00014 0.00003 41 4YY -0.00077 -0.00001 -0.00898 0.00011 0.00002 42 4ZZ -0.00059 -0.00001 -0.00944 0.00007 0.00001 43 4XY 0.00000 -0.00013 0.00000 -0.00001 0.00006 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 0.69016 0.71315 -0.02760 -0.00397 -0.00593 47 2S 0.03413 0.03542 -0.00191 -0.00063 -0.00053 48 2PX 0.00011 0.00003 0.00027 0.00000 -0.00005 49 2PY -0.00009 -0.00016 0.00014 -0.00019 -0.00034 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01117 -0.01083 0.00830 0.00830 0.00415 52 3PX 0.00156 0.00125 -0.00370 -0.00244 -0.00064 53 3PY -0.00088 -0.00103 0.00068 0.00337 0.00150 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00619 -0.00652 -0.00012 -0.00004 -0.00012 56 4YY -0.00622 -0.00651 -0.00007 -0.00022 -0.00045 57 4ZZ -0.00660 -0.00678 0.00008 -0.00012 -0.00003 58 4XY -0.00002 -0.00004 -0.00011 -0.00005 -0.00006 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 0.00469 0.00489 -0.00017 0.55231 0.82516 62 2S 0.00006 -0.00001 0.00018 0.02814 0.04116 63 2PX 0.00000 -0.00001 -0.00003 0.00021 0.00041 64 2PY 0.00016 0.00024 0.00003 -0.00030 -0.00024 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00250 0.00312 -0.00396 -0.01667 -0.01361 67 3PX 0.00009 -0.00042 0.00167 0.00439 0.00162 68 3PY -0.00133 -0.00198 0.00113 0.00332 0.00045 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00022 -0.00021 0.00009 -0.00474 -0.00742 71 4YY -0.00031 -0.00031 0.00013 -0.00485 -0.00736 72 4ZZ -0.00010 -0.00011 0.00007 -0.00501 -0.00779 73 4XY 0.00003 0.00003 0.00003 0.00012 0.00011 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 H 1S -0.00007 0.00000 -0.00004 -0.00019 -0.00004 77 2S 0.00093 0.00002 0.00102 0.00300 0.00060 78 3PX 0.00000 -0.00001 0.00000 0.00003 -0.00014 79 3PY -0.00001 0.00000 0.00001 0.00002 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S -0.00004 -0.00002 -0.00005 -0.00061 0.00020 82 2S -0.00002 -0.00018 -0.00026 0.00053 -0.00106 83 3PX 0.00005 -0.00005 -0.00001 -0.00035 0.00020 84 3PY -0.00001 0.00000 -0.00004 0.00012 -0.00011 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00039 0.00037 0.00004 0.00001 0.00003 87 2S 0.00111 -0.00092 0.00063 0.00081 0.00017 88 3PX -0.00020 0.00022 0.00007 0.00005 -0.00003 89 3PY -0.00014 0.00011 0.00004 -0.00001 -0.00004 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00002 0.00000 -0.00062 -0.00015 -0.00003 92 2S 0.00055 0.00001 0.00090 -0.00070 -0.00014 93 3PX 0.00000 -0.00001 0.00000 0.00000 0.00002 94 3PY 0.00010 0.00000 -0.00033 0.00001 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00038 -0.00038 0.00004 0.00002 -0.00002 97 2S 0.00108 0.00095 0.00063 0.00081 0.00015 98 3PX 0.00019 0.00023 -0.00007 -0.00003 -0.00004 99 3PY -0.00014 -0.00011 0.00004 -0.00002 0.00004 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S -0.00004 0.00001 -0.00005 -0.00048 -0.00042 102 2S -0.00003 0.00018 -0.00026 0.00008 0.00118 103 3PX -0.00005 -0.00006 0.00001 0.00025 0.00032 104 3PY -0.00001 0.00000 -0.00004 0.00007 0.00015 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S -0.00007 0.00000 0.00002 0.00000 0.00000 107 2S -0.00057 -0.00001 0.00005 -0.00039 -0.00008 108 2PX 0.00000 -0.00010 0.00000 0.00003 -0.00016 109 2PY 0.00020 0.00000 -0.00010 -0.00013 -0.00003 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00090 0.00001 0.00223 0.01095 0.00217 112 3PX -0.00001 0.00071 0.00000 -0.00060 0.00301 113 3PY -0.00152 -0.00002 -0.00243 -0.00873 -0.00173 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00012 0.00000 0.00010 -0.00019 -0.00004 116 4YY 0.00014 0.00000 0.00011 0.00019 0.00004 117 4ZZ -0.00015 0.00000 -0.00001 -0.00011 -0.00002 118 4XY 0.00000 -0.00004 0.00000 -0.00004 0.00018 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.47347 -0.60434 -0.51956 -0.46080 -0.36650 1 1 C 1S -0.00019 -0.06742 -0.09915 0.10987 -0.09911 2 2S 0.00030 0.12444 0.18932 -0.21236 0.19819 3 2PX 0.00012 0.01356 -0.02339 0.00759 -0.04765 4 2PY -0.00012 -0.05855 -0.07767 0.01170 0.05199 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 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0.00000 0.00000 0.00000 0.00030 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.70198 3 2PX 0.73913 4 2PY 0.73787 5 2PZ 0.56413 6 3S 0.57522 7 3PX 0.15433 8 3PY 0.16566 9 3PZ 0.49075 10 4XX -0.00258 11 4YY -0.00162 12 4ZZ -0.02167 13 4XY 0.00738 14 4XZ 0.00065 15 4YZ 0.00415 16 2 C 1S 1.99189 17 2S 0.71145 18 2PX 0.71731 19 2PY 0.75677 20 2PZ 0.57134 21 3S 0.49824 22 3PX 0.20959 23 3PY 0.18554 24 3PZ 0.47032 25 4XX -0.00306 26 4YY -0.00175 27 4ZZ -0.02462 28 4XY 0.01552 29 4XZ 0.00320 30 4YZ 0.00662 31 3 C 1S 1.99185 32 2S 0.69918 33 2PX 0.74889 34 2PY 0.70391 35 2PZ 0.62491 36 3S 0.49673 37 3PX 0.17474 38 3PY 0.16418 39 3PZ 0.51415 40 4XX 0.00055 41 4YY 0.00004 42 4ZZ -0.02441 43 4XY 0.01003 44 4XZ 0.00644 45 4YZ 0.00153 46 4 C 1S 1.99189 47 2S 0.71145 48 2PX 0.71733 49 2PY 0.75676 50 2PZ 0.57133 51 3S 0.49825 52 3PX 0.20959 53 3PY 0.18555 54 3PZ 0.47032 55 4XX -0.00306 56 4YY -0.00175 57 4ZZ -0.02462 58 4XY 0.01552 59 4XZ 0.00320 60 4YZ 0.00661 61 5 C 1S 1.99220 62 2S 0.70198 63 2PX 0.73911 64 2PY 0.73788 65 2PZ 0.56414 66 3S 0.57520 67 3PX 0.15429 68 3PY 0.16568 69 3PZ 0.49077 70 4XX -0.00258 71 4YY -0.00162 72 4ZZ -0.02167 73 4XY 0.00738 74 4XZ 0.00065 75 4YZ 0.00414 76 6 H 1S 0.52185 77 2S 0.69702 78 3PX 0.00075 79 3PY 0.00415 80 3PZ 0.00090 81 7 H 1S 0.54360 82 2S 0.48390 83 3PX 0.00668 84 3PY 0.00365 85 3PZ 0.00327 86 8 H 1S 0.54556 87 2S 0.46789 88 3PX 0.00595 89 3PY 0.00357 90 3PZ 0.00302 91 9 H 1S 0.54446 92 2S 0.46904 93 3PX 0.00203 94 3PY 0.00744 95 3PZ 0.00364 96 10 H 1S 0.54556 97 2S 0.46789 98 3PX 0.00595 99 3PY 0.00357 100 3PZ 0.00302 101 11 H 1S 0.54360 102 2S 0.48390 103 3PX 0.00668 104 3PY 0.00364 105 3PZ 0.00327 106 12 B 1S 1.99142 107 2S 0.52327 108 2PX 0.63115 109 2PY 0.59867 110 2PZ 0.30128 111 3S 0.36538 112 3PX 0.17356 113 3PY 0.13829 114 3PZ 0.30471 115 4XX 0.01522 116 4YY 0.01806 117 4ZZ -0.01500 118 4XY 0.01642 119 4XZ 0.00454 120 4YZ 0.00302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812454 0.574277 -0.037434 -0.031112 -0.011677 -0.026248 2 C 0.574277 4.860651 0.528592 -0.039822 -0.031109 0.001131 3 C -0.037434 0.528592 4.989906 0.528622 -0.037435 0.001585 4 C -0.031112 -0.039822 0.528622 4.860658 0.574248 0.001131 5 C -0.011677 -0.031109 -0.037435 0.574248 4.812407 -0.026243 6 H -0.026248 0.001131 0.001585 0.001131 -0.026243 0.957583 7 H 0.310598 -0.043591 0.008781 0.000831 0.003112 -0.002398 8 H -0.052634 0.322528 -0.070241 0.007298 0.000211 -0.000189 9 H 0.006209 -0.054932 0.339879 -0.054934 0.006209 0.000012 10 H 0.000211 0.007298 -0.070242 0.322529 -0.052632 -0.000189 11 H 0.003113 0.000831 0.008782 -0.043589 0.310597 -0.002399 12 B 0.559817 -0.017495 -0.078069 -0.017498 0.559861 0.320897 7 8 9 10 11 12 1 C 0.310598 -0.052634 0.006209 0.000211 0.003113 0.559817 2 C -0.043591 0.322528 -0.054932 0.007298 0.000831 -0.017495 3 C 0.008781 -0.070241 0.339879 -0.070242 0.008782 -0.078069 4 C 0.000831 0.007298 -0.054934 0.322529 -0.043589 -0.017498 5 C 0.003112 0.000211 0.006209 -0.052632 0.310597 0.559861 6 H -0.002398 -0.000189 0.000012 -0.000189 -0.002399 0.320897 7 H 0.840836 -0.016092 -0.000283 0.000018 -0.000154 -0.060568 8 H -0.016092 0.836218 -0.009966 -0.000270 0.000018 0.009114 9 H -0.000283 -0.009966 0.803976 -0.009966 -0.000283 0.000678 10 H 0.000018 -0.000270 -0.009966 0.836215 -0.016094 0.009115 11 H -0.000154 0.000018 -0.000283 -0.016094 0.840847 -0.060575 12 B -0.060568 0.009114 0.000678 0.009115 -0.060575 3.844707 Mulliken atomic charges: 1 1 C -0.107573 2 C -0.108360 3 C -0.112726 4 C -0.108363 5 C -0.107550 6 H -0.224672 7 H -0.041090 8 H -0.025996 9 H -0.026597 10 H -0.025994 11 H -0.041094 12 B -0.069984 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148663 2 C -0.134356 3 C -0.139323 4 C -0.134357 5 C -0.148644 12 B -0.294656 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 498.8814 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -2.8465 Z= 0.0000 Tot= 2.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8528 YY= -49.9624 ZZ= -41.9733 XY= -0.0008 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4100 YY= -4.6996 ZZ= 3.2896 XY= -0.0008 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0013 YYY= -28.3806 ZZZ= 0.0000 XYY= -0.0025 XXY= -4.6533 XXZ= 0.0001 XZZ= -0.0004 YZZ= -2.6200 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7429 YYYY= -431.1108 ZZZZ= -47.1657 XXXY= -0.0026 XXXZ= 0.0005 YYYX= -0.0069 YYYZ= -0.0001 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -124.8705 XXZZ= -70.9407 YYZZ= -73.2440 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= -0.0007 N-N= 1.883729151670D+02 E-N=-8.921775255968D+02 KE= 2.169335742368D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -9.983693 15.881613 2 O -9.983681 15.881911 3 O -9.974454 15.881901 4 O -9.945131 15.885158 5 O -9.945118 15.882307 6 O -6.473471 10.794145 7 O -0.604340 1.482620 8 O -0.519559 1.545431 9 O -0.460797 1.455997 10 O -0.366505 1.372191 11 O -0.321739 1.195473 12 O -0.289403 1.007824 13 O -0.209444 1.126258 14 O -0.203750 1.191407 15 O -0.189884 1.356999 16 O -0.168714 1.194180 17 O -0.132079 0.905956 18 O -0.091715 1.084267 19 O -0.083871 1.295999 20 O -0.034931 1.075204 21 O 0.010936 0.969947 22 V 0.214694 1.289217 23 V 0.232485 1.099864 24 V 0.268327 0.888388 25 V 0.315155 0.947958 26 V 0.335050 0.981599 27 V 0.352893 1.100941 28 V 0.357867 1.100628 29 V 0.370265 1.381857 30 V 0.410177 1.125602 31 V 0.452141 0.954993 32 V 0.489627 1.085143 33 V 0.509357 1.511824 34 V 0.516575 1.425201 35 V 0.612058 1.544358 36 V 0.617539 1.446652 37 V 0.679184 1.651833 38 V 0.690939 1.429092 39 V 0.738278 1.921830 40 V 0.760966 1.994288 41 V 0.788165 1.971470 42 V 0.802278 2.084161 43 V 0.804207 2.147565 44 V 0.817531 2.119412 45 V 0.826010 2.290617 46 V 0.837417 2.667786 47 V 0.856150 2.206504 48 V 0.868620 2.260648 49 V 0.936983 2.300739 50 V 0.989319 2.232075 51 V 1.006323 2.606641 52 V 1.011621 2.495765 53 V 1.032255 2.519630 54 V 1.034754 2.495685 55 V 1.055961 2.571148 56 V 1.113425 2.435668 57 V 1.134038 2.827483 58 V 1.163421 2.259358 59 V 1.188184 2.367816 60 V 1.266236 2.037586 61 V 1.282772 2.041443 62 V 1.306547 2.270133 63 V 1.394535 2.305796 64 V 1.397436 2.146217 65 V 1.409148 2.068013 66 V 1.488421 2.376627 67 V 1.559726 2.400136 68 V 1.583302 2.453348 69 V 1.617708 2.466634 70 V 1.622149 2.488252 71 V 1.637404 2.536632 72 V 1.755727 2.535048 73 V 1.846772 2.881976 74 V 1.867801 2.739703 75 V 2.003872 3.011905 76 V 2.069958 3.104725 77 V 2.072511 3.203723 78 V 2.089753 2.872079 79 V 2.116473 3.219890 80 V 2.117532 2.876467 81 V 2.152834 3.228646 82 V 2.186092 3.296721 83 V 2.203952 2.970460 84 V 2.281848 3.355536 85 V 2.363698 3.298331 86 V 2.456448 3.442794 87 V 2.481597 3.436853 88 V 2.503358 3.432937 89 V 2.520329 3.564118 90 V 2.529983 3.128757 91 V 2.536288 3.483181 92 V 2.588125 3.342650 93 V 2.592237 3.316435 94 V 2.603356 3.310764 95 V 2.666635 3.946170 96 V 2.668376 3.774217 97 V 2.676770 3.775309 98 V 2.738985 3.473716 99 V 2.748206 3.775941 100 V 2.779159 3.589448 101 V 2.810062 3.812747 102 V 2.880519 3.957307 103 V 2.919687 3.747004 104 V 2.930747 4.241336 105 V 3.133566 4.237259 106 V 3.194330 4.505821 107 V 3.242094 4.699765 108 V 3.316817 4.544724 109 V 3.414382 4.721892 110 V 3.422672 4.843760 111 V 3.509174 4.936115 112 V 3.620270 5.378492 113 V 3.662638 5.261459 114 V 3.868175 7.270470 115 V 4.075358 6.016739 116 V 4.383811 10.061688 117 V 4.417170 10.158334 118 V 4.610970 10.126601 119 V 4.681697 9.930688 120 V 4.951374 10.038049 Total kinetic energy from orbitals= 2.169335742368D+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: Boratabenzene 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) 1.99901 -9.79382 2 C 1 S Val( 2S) 1.04973 0.00469 3 C 1 S Ryd( 3S) 0.00099 1.34723 4 C 1 S Ryd( 4S) 0.00002 4.55840 5 C 1 px Val( 2p) 1.28828 0.13836 6 C 1 px Ryd( 3p) 0.00476 1.33872 7 C 1 py Val( 2p) 1.14503 0.16500 8 C 1 py Ryd( 3p) 0.00336 1.00754 9 C 1 pz Val( 2p) 1.09407 0.11695 10 C 1 pz Ryd( 3p) 0.00077 0.85682 11 C 1 dxy Ryd( 3d) 0.00038 2.68966 12 C 1 dxz Ryd( 3d) 0.00006 2.13392 13 C 1 dyz Ryd( 3d) 0.00039 2.16634 14 C 1 dx2y2 Ryd( 3d) 0.00071 2.75231 15 C 1 dz2 Ryd( 3d) 0.00035 2.53018 16 C 2 S Cor( 1S) 1.99910 -9.83435 17 C 2 S Val( 2S) 0.94984 0.04276 18 C 2 S Ryd( 3S) 0.00058 1.38021 19 C 2 S Ryd( 4S) 0.00004 4.23489 20 C 2 px Val( 2p) 1.12953 0.16052 21 C 2 px Ryd( 3p) 0.00524 1.14783 22 C 2 py Val( 2p) 1.11631 0.16484 23 C 2 py Ryd( 3p) 0.00454 1.01578 24 C 2 pz Val( 2p) 1.04151 0.10335 25 C 2 pz Ryd( 3p) 0.00091 0.81630 26 C 2 dxy Ryd( 3d) 0.00097 2.76999 27 C 2 dxz Ryd( 3d) 0.00029 2.11514 28 C 2 dyz Ryd( 3d) 0.00065 2.14750 29 C 2 dx2y2 Ryd( 3d) 0.00054 2.66448 30 C 2 dz2 Ryd( 3d) 0.00036 2.54256 31 C 3 S Cor( 1S) 1.99907 -9.82783 32 C 3 S Val( 2S) 0.94729 0.04222 33 C 3 S Ryd( 3S) 0.00059 1.30838 34 C 3 S Ryd( 4S) 0.00004 4.34154 35 C 3 px Val( 2p) 1.07117 0.16908 36 C 3 px Ryd( 3p) 0.00441 0.88764 37 C 3 py Val( 2p) 1.16258 0.15612 38 C 3 py Ryd( 3p) 0.00431 1.31009 39 C 3 pz Val( 2p) 1.14588 0.09998 40 C 3 pz Ryd( 3p) 0.00209 0.81847 41 C 3 dxy Ryd( 3d) 0.00057 2.64896 42 C 3 dxz Ryd( 3d) 0.00052 2.15625 43 C 3 dyz Ryd( 3d) 0.00016 2.11153 44 C 3 dx2y2 Ryd( 3d) 0.00077 2.78209 45 C 3 dz2 Ryd( 3d) 0.00037 2.53530 46 C 4 S Cor( 1S) 1.99910 -9.83435 47 C 4 S Val( 2S) 0.94984 0.04276 48 C 4 S Ryd( 3S) 0.00058 1.38019 49 C 4 S Ryd( 4S) 0.00004 4.23491 50 C 4 px Val( 2p) 1.12953 0.16052 51 C 4 px Ryd( 3p) 0.00524 1.14776 52 C 4 py Val( 2p) 1.11632 0.16484 53 C 4 py Ryd( 3p) 0.00454 1.01585 54 C 4 pz Val( 2p) 1.04150 0.10335 55 C 4 pz Ryd( 3p) 0.00091 0.81630 56 C 4 dxy Ryd( 3d) 0.00097 2.77003 57 C 4 dxz Ryd( 3d) 0.00029 2.11516 58 C 4 dyz Ryd( 3d) 0.00065 2.14748 59 C 4 dx2y2 Ryd( 3d) 0.00054 2.66445 60 C 4 dz2 Ryd( 3d) 0.00036 2.54255 61 C 5 S Cor( 1S) 1.99901 -9.79381 62 C 5 S Val( 2S) 1.04973 0.00469 63 C 5 S Ryd( 3S) 0.00099 1.34726 64 C 5 S Ryd( 4S) 0.00002 4.55843 65 C 5 px Val( 2p) 1.28826 0.13836 66 C 5 px Ryd( 3p) 0.00476 1.33879 67 C 5 py Val( 2p) 1.14505 0.16499 68 C 5 py Ryd( 3p) 0.00336 1.00749 69 C 5 pz Val( 2p) 1.09410 0.11695 70 C 5 pz Ryd( 3p) 0.00077 0.85682 71 C 5 dxy Ryd( 3d) 0.00038 2.68957 72 C 5 dxz Ryd( 3d) 0.00006 2.13394 73 C 5 dyz Ryd( 3d) 0.00039 2.16633 74 C 5 dx2y2 Ryd( 3d) 0.00071 2.75243 75 C 5 dz2 Ryd( 3d) 0.00035 2.53020 76 H 6 S Val( 1S) 1.09588 0.20762 77 H 6 S Ryd( 2S) 0.00012 0.93805 78 H 6 px Ryd( 2p) 0.00001 2.60788 79 H 6 py Ryd( 2p) 0.00037 3.12610 80 H 6 pz Ryd( 2p) 0.00004 2.43482 81 H 7 S Val( 1S) 0.81402 0.26572 82 H 7 S Ryd( 2S) 0.00143 0.79854 83 H 7 px Ryd( 2p) 0.00037 3.11515 84 H 7 py Ryd( 2p) 0.00020 2.75378 85 H 7 pz Ryd( 2p) 0.00019 2.42935 86 H 8 S Val( 1S) 0.81832 0.24465 87 H 8 S Ryd( 2S) 0.00197 0.76078 88 H 8 px Ryd( 2p) 0.00033 3.04798 89 H 8 py Ryd( 2p) 0.00017 2.85354 90 H 8 pz Ryd( 2p) 0.00017 2.41162 91 H 9 S Val( 1S) 0.81237 0.24689 92 H 9 S Ryd( 2S) 0.00131 0.75062 93 H 9 px Ryd( 2p) 0.00008 2.71346 94 H 9 py Ryd( 2p) 0.00040 3.19822 95 H 9 pz Ryd( 2p) 0.00021 2.41603 96 H 10 S Val( 1S) 0.81832 0.24465 97 H 10 S Ryd( 2S) 0.00197 0.76078 98 H 10 px Ryd( 2p) 0.00033 3.04791 99 H 10 py Ryd( 2p) 0.00017 2.85362 100 H 10 pz Ryd( 2p) 0.00017 2.41162 101 H 11 S Val( 1S) 0.81402 0.26572 102 H 11 S Ryd( 2S) 0.00143 0.79854 103 H 11 px Ryd( 2p) 0.00037 3.11527 104 H 11 py Ryd( 2p) 0.00020 2.75365 105 H 11 pz Ryd( 2p) 0.00019 2.42935 106 B 12 S Cor( 1S) 1.99906 -6.36916 107 B 12 S Val( 2S) 0.67830 0.28722 108 B 12 S Ryd( 3S) 0.00040 1.21176 109 B 12 S Ryd( 4S) 0.00020 3.14043 110 B 12 px Val( 2p) 0.69914 0.36611 111 B 12 px Ryd( 3p) 0.00376 0.66672 112 B 12 py Val( 2p) 0.83955 0.39680 113 B 12 py Ryd( 3p) 0.00308 0.81564 114 B 12 pz Val( 2p) 0.57075 0.23029 115 B 12 pz Ryd( 3p) 0.00183 0.68194 116 B 12 dxy Ryd( 3d) 0.00082 2.22942 117 B 12 dxz Ryd( 3d) 0.00022 1.75823 118 B 12 dyz Ryd( 3d) 0.00026 1.72024 119 B 12 dx2y2 Ryd( 3d) 0.00070 2.32814 120 B 12 dz2 Ryd( 3d) 0.00033 2.07464 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.58790 1.99901 4.57711 0.01178 6.58790 C 2 -0.25043 1.99910 4.23720 0.01412 6.25043 C 3 -0.33984 1.99907 4.32693 0.01384 6.33984 C 4 -0.25041 1.99910 4.23719 0.01412 6.25041 C 5 -0.58794 1.99901 4.57715 0.01178 6.58794 H 6 -0.09642 0.00000 1.09588 0.00054 1.09642 H 7 0.18380 0.00000 0.81402 0.00218 0.81620 H 8 0.17906 0.00000 0.81832 0.00262 0.82094 H 9 0.18564 0.00000 0.81237 0.00200 0.81436 H 10 0.17906 0.00000 0.81832 0.00262 0.82094 H 11 0.18380 0.00000 0.81402 0.00218 0.81620 B 12 0.20160 1.99906 2.78774 0.01160 4.79840 ======================================================================= * Total * -1.00000 11.99436 29.91625 0.08939 42.00000 Natural Population -------------------------------------------------------- Core 11.99436 ( 99.9530% of 12) Valence 29.91625 ( 99.7208% of 30) Natural Minimal Basis 41.91061 ( 99.7872% of 42) Natural Rydberg Basis 0.08939 ( 0.2128% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.53)3p( 0.01) C 2 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.38)3p( 0.01) C 4 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 5 [core]2S( 1.05)2p( 3.53)3p( 0.01) H 6 1S( 1.10) H 7 1S( 0.81) H 8 1S( 0.82) H 9 1S( 0.81) H 10 1S( 0.82) H 11 1S( 0.81) B 12 [core]2S( 0.68)2p( 2.11)3p( 0.01) 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 39.10592 2.89408 6 12 0 3 3 3 0.49 2(2) 1.90 39.10592 2.89408 6 12 0 3 3 3 0.49 3(1) 1.80 39.10592 2.89408 6 12 0 3 3 3 0.49 4(2) 1.80 39.10592 2.89408 6 12 0 3 3 3 0.49 5(1) 1.70 40.37196 1.62804 6 14 0 1 1 3 0.49 6(2) 1.70 40.45421 1.54579 6 14 0 1 1 3 0.40 7(3) 1.70 40.37196 1.62804 6 14 0 1 1 3 0.49 8(4) 1.70 40.45421 1.54579 6 14 0 1 1 3 0.40 9(1) 1.60 40.45421 1.54579 6 14 0 1 1 3 0.40 10(2) 1.60 40.37196 1.62804 6 14 0 1 1 3 0.49 11(3) 1.60 40.45421 1.54579 6 14 0 1 1 3 0.40 12(1) 1.50 40.45421 1.54579 6 14 0 1 1 3 0.40 13(2) 1.50 40.37196 1.62804 6 14 0 1 1 3 0.49 14(3) 1.50 40.45421 1.54579 6 14 0 1 1 3 0.40 15(1) 1.70 40.45421 1.54579 6 14 0 1 1 3 0.40 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99438 ( 99.953% of 12) Valence Lewis 28.45983 ( 94.866% of 30) ================== ============================ Total Lewis 40.45421 ( 96.320% of 42) ----------------------------------------------------- Valence non-Lewis 1.48658 ( 3.539% of 42) Rydberg non-Lewis 0.05921 ( 0.141% of 42) ================== ============================ Total non-Lewis 1.54579 ( 3.680% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98270) BD ( 1) C 1 - C 2 ( 49.23%) 0.7017* C 1 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5697 -0.0200 0.0010 0.0025 -0.0269 -0.8201 -0.0353 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0173 -0.0123 ( 50.77%) 0.7125* C 2 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 -0.0573 -0.0311 0.7869 0.0164 0.0000 0.0000 -0.0020 0.0000 0.0000 -0.0150 -0.0098 2. (1.76867) BD ( 2) C 1 - C 2 ( 51.87%) 0.7202* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 0.0016 -0.0185 0.0000 0.0000 ( 48.13%) 0.6938* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 0.0031 0.0171 0.0000 0.0000 3. (1.98420) BD ( 1) C 1 - H 7 ( 59.41%) 0.7708* C 1 s( 25.39%)p 2.94( 74.57%)d 0.00( 0.05%) -0.0003 0.5038 -0.0051 -0.0025 -0.7906 0.0003 0.3471 0.0088 0.0000 0.0000 -0.0111 0.0000 0.0000 0.0149 -0.0119 ( 40.59%) 0.6371* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0192 -0.0100 0.0000 4. (1.96996) BD ( 1) C 1 - B 12 ( 66.70%) 0.8167* C 1 s( 42.03%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 0.6481 0.0158 0.0012 0.6116 -0.0293 0.4523 0.0090 0.0000 0.0000 0.0059 0.0000 0.0000 0.0041 -0.0057 ( 33.30%) 0.5771* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0048 -0.7057 -0.0393 -0.4070 0.0096 0.0000 0.0000 0.0230 0.0000 0.0000 0.0082 -0.0133 5. (1.97970) BD ( 1) C 2 - C 3 ( 49.96%) 0.7068* C 2 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0001 0.5958 -0.0075 0.0006 0.6874 0.0034 -0.4134 -0.0325 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0081 -0.0107 ( 50.04%) 0.7074* C 3 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 -0.7062 -0.0327 0.3754 -0.0141 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0078 -0.0107 6. (1.98570) BD ( 1) C 2 - H 8 ( 59.32%) 0.7702* C 2 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0003 -0.5182 -0.0133 0.0012 0.7228 -0.0089 0.4562 -0.0100 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0069 0.0111 ( 40.68%) 0.6378* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 -0.0187 -0.0116 0.0000 7. (1.97971) BD ( 1) C 3 - C 4 ( 50.04%) 0.7074* C 3 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.7062 0.0327 0.3752 -0.0141 0.0000 0.0000 0.0137 0.0000 0.0000 0.0078 -0.0107 ( 49.96%) 0.7068* C 4 s( 35.51%)p 1.82( 64.45%)d 0.00( 0.04%) -0.0001 0.5958 -0.0075 0.0006 -0.6875 -0.0034 -0.4133 -0.0325 0.0000 0.0000 0.0146 0.0000 0.0000 0.0081 -0.0107 8. (1.98507) BD ( 1) C 3 - H 9 ( 59.44%) 0.7710* C 3 s( 28.22%)p 2.54( 71.74%)d 0.00( 0.04%) 0.0004 -0.5311 -0.0116 0.0020 0.0001 0.0000 0.8469 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0178 0.0110 ( 40.56%) 0.6369* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 0.0000 -0.0217 0.0000 9. (1.98270) BD ( 1) C 4 - C 5 ( 50.77%) 0.7125* C 4 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 0.0575 0.0311 0.7869 0.0164 0.0000 0.0000 0.0020 0.0000 0.0000 -0.0150 -0.0098 ( 49.23%) 0.7017* C 5 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5697 -0.0200 0.0010 -0.0027 0.0269 -0.8202 -0.0353 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0173 -0.0123 10. (1.76862) BD ( 2) C 4 - C 5 ( 48.13%) 0.6937* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 -0.0031 0.0171 0.0000 0.0000 ( 51.87%) 0.7202* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 -0.0016 -0.0185 0.0000 0.0000 11. (1.98570) BD ( 1) C 4 - H 10 ( 59.32%) 0.7702* C 4 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) -0.0003 0.5182 0.0133 -0.0012 0.7227 -0.0089 -0.4563 0.0100 0.0000 0.0000 -0.0177 0.0000 0.0000 0.0069 -0.0111 ( 40.68%) 0.6378* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 -0.0187 0.0116 0.0000 12. (1.98420) BD ( 1) C 5 - H 11 ( 59.41%) 0.7708* C 5 s( 25.38%)p 2.94( 74.57%)d 0.00( 0.05%) -0.0003 0.5038 -0.0051 -0.0025 0.7907 -0.0003 0.3469 0.0088 0.0000 0.0000 0.0111 0.0000 0.0000 0.0150 -0.0119 ( 40.59%) 0.6371* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 -0.0192 -0.0100 0.0000 13. (1.96997) BD ( 1) C 5 - B 12 ( 66.70%) 0.8167* C 5 s( 42.04%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 -0.6482 -0.0158 -0.0012 0.6115 -0.0293 -0.4524 -0.0090 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0041 0.0057 ( 33.30%) 0.5771* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0048 -0.7056 -0.0393 0.4071 -0.0096 0.0000 0.0000 0.0230 0.0000 0.0000 -0.0082 0.0133 14. (1.98604) BD ( 1) H 6 - B 12 ( 55.09%) 0.7422* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0000 -0.0180 0.0000 ( 44.91%) 0.6702* B 12 s( 33.16%)p 2.01( 66.78%)d 0.00( 0.06%) -0.0005 0.5758 0.0069 -0.0060 0.0001 0.0000 0.8172 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0213 -0.0105 15. (1.99902) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99910) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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. (1.99907) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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. (1.99910) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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. (1.99902) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99907) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.14688) LP ( 1) C 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0282 0.0000 0.0000 0.0088 0.0000 0.0000 22. (0.57262) LP*( 1) B 12 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 0.9984 -0.0535 0.0000 0.0000 -0.0199 0.0000 0.0000 23. (0.00345) RY*( 1) C 1 s( 0.48%)p99.99( 94.04%)d11.35( 5.48%) 0.0000 -0.0331 0.0610 0.0030 -0.0221 -0.9659 0.0123 -0.0829 0.0000 0.0000 0.2205 0.0000 0.0000 -0.0770 0.0160 24. (0.00206) RY*( 2) C 1 s( 1.83%)p52.10( 95.27%)d 1.59( 2.90%) 0.0000 0.0086 0.1315 -0.0302 -0.0033 -0.0496 -0.0342 0.9742 0.0000 0.0000 0.0598 0.0000 0.0000 -0.1594 0.0053 25. (0.00089) RY*( 3) C 1 s( 0.00%)p 1.00( 70.06%)d 0.43( 29.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8370 0.0000 -0.1121 -0.5356 0.0000 0.0000 26. (0.00017) RY*( 4) C 1 s( 88.52%)p 0.01( 0.64%)d 0.12( 10.84%) 0.0000 0.0008 0.9309 -0.1360 -0.0072 0.0037 -0.0234 -0.0764 0.0000 0.0000 -0.1678 0.0000 0.0000 0.2651 -0.0999 27. (0.00006) RY*( 5) C 1 s( 0.00%)p 1.00( 15.96%)d 5.27( 84.04%) 28. (0.00006) RY*( 6) C 1 s( 1.04%)p 1.45( 1.50%)d94.11( 97.46%) 29. (0.00001) RY*( 7) C 1 s( 99.75%)p 0.00( 0.04%)d 0.00( 0.20%) 30. (0.00001) RY*( 8) C 1 s( 1.45%)p 0.11( 0.15%)d68.09( 98.40%) 31. (0.00001) RY*( 9) C 1 s( 7.03%)p 1.19( 8.36%)d12.04( 84.61%) 32. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 14.02%)d 6.14( 85.98%) 33. (0.00520) RY*( 1) C 2 s( 0.02%)p99.99( 91.92%)d99.99( 8.06%) 0.0000 0.0121 -0.0064 -0.0078 0.0190 0.8879 0.0212 0.3604 0.0000 0.0000 0.2691 0.0000 0.0000 0.0810 -0.0400 34. (0.00313) RY*( 2) C 2 s( 0.17%)p99.99( 97.82%)d11.48( 2.00%) 0.0000 0.0010 0.0406 -0.0099 -0.0253 0.3689 0.0292 -0.9169 0.0000 0.0000 0.0511 0.0000 0.0000 -0.1320 0.0024 35. (0.00097) RY*( 3) C 2 s( 0.00%)p 1.00( 2.46%)d39.72( 97.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.1558 0.0000 -0.4821 0.8620 0.0000 0.0000 36. (0.00045) RY*( 4) C 2 s( 0.00%)p 1.00( 87.17%)d 0.15( 12.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0144 0.9335 0.0000 0.2128 0.2881 0.0000 0.0000 37. (0.00030) RY*( 5) C 2 s( 86.25%)p 0.01( 1.02%)d 0.15( 12.74%) 0.0000 0.0021 0.9225 0.1071 0.0215 -0.0861 0.0025 0.0480 0.0000 0.0000 0.3038 0.0000 0.0000 -0.1836 0.0363 38. (0.00013) RY*( 6) C 2 s( 11.10%)p 0.19( 2.09%)d 7.82( 86.81%) 0.0000 0.0035 0.3305 0.0427 -0.0101 0.1203 0.0206 -0.0766 0.0000 0.0000 -0.5101 0.0000 0.0000 0.7768 0.0667 39. (0.00005) RY*( 7) C 2 s( 64.80%)p 0.00( 0.02%)d 0.54( 35.18%) 40. (0.00001) RY*( 8) C 2 s( 2.31%)p 3.10( 7.17%)d39.12( 90.52%) 41. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 10.40%)d 8.61( 89.60%) 42. (0.00001) RY*(10) C 2 s( 35.36%)p 0.00( 0.07%)d 1.83( 64.58%) 43. (0.00435) RY*( 1) C 3 s( 0.02%)p99.99( 93.02%)d99.99( 6.96%) 0.0000 0.0117 -0.0033 0.0032 0.0000 0.0001 0.0219 0.9642 0.0000 0.0000 0.0001 0.0000 0.0000 -0.2617 -0.0337 44. (0.00250) RY*( 2) C 3 s( 0.00%)p 1.00( 97.79%)d 0.02( 2.21%) 0.0000 0.0000 -0.0001 0.0000 -0.0429 0.9879 0.0000 -0.0001 0.0000 -0.0001 -0.1488 0.0000 0.0000 0.0000 0.0000 45. (0.00126) RY*( 3) C 3 s( 0.00%)p 1.00( 93.95%)d 0.06( 6.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0252 0.9689 0.0000 0.0000 0.2460 0.0000 0.0000 46. (0.00052) RY*( 4) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 47. (0.00036) RY*( 5) C 3 s( 98.76%)p 0.00( 0.10%)d 0.01( 1.15%) 0.0000 0.0014 0.9864 0.1205 0.0000 0.0000 0.0165 -0.0262 0.0000 0.0000 0.0000 0.0003 0.0000 -0.1016 -0.0338 48. (0.00012) RY*( 6) C 3 s( 0.00%)p 1.00( 2.25%)d43.41( 97.75%) 0.0000 0.0000 0.0000 0.0001 -0.0261 0.1478 0.0000 0.0000 0.0000 0.0000 0.9887 0.0000 0.0000 0.0002 0.0000 49. (0.00005) RY*( 7) C 3 s( 58.41%)p 0.00( 0.07%)d 0.71( 41.52%) 50. (0.00001) RY*( 8) C 3 s( 2.91%)p 2.33( 6.78%)d31.03( 90.31%) 51. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 6.06%)d15.50( 93.94%) 52. (0.00001) RY*(10) C 3 s( 39.94%)p 0.00( 0.08%)d 1.50( 59.98%) 53. (0.00520) RY*( 1) C 4 s( 0.02%)p99.99( 91.92%)d99.99( 8.06%) 0.0000 0.0121 -0.0064 -0.0078 -0.0190 -0.8879 0.0213 0.3605 0.0000 0.0000 -0.2691 0.0000 0.0000 0.0808 -0.0400 54. (0.00313) RY*( 2) C 4 s( 0.17%)p99.99( 97.82%)d11.52( 2.00%) 0.0000 0.0010 0.0405 -0.0099 0.0253 -0.3690 0.0292 -0.9168 0.0000 0.0000 -0.0510 0.0000 0.0000 -0.1320 0.0024 55. (0.00097) RY*( 3) C 4 s( 0.00%)p 1.00( 2.46%)d39.71( 97.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.1558 0.0000 0.4823 0.8619 0.0000 0.0000 56. (0.00045) RY*( 4) C 4 s( 0.00%)p 1.00( 87.17%)d 0.15( 12.83%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0144 0.9335 0.0000 -0.2128 0.2882 0.0000 0.0000 57. (0.00030) RY*( 5) C 4 s( 86.25%)p 0.01( 1.02%)d 0.15( 12.74%) 0.0000 0.0021 0.9225 0.1071 -0.0215 0.0861 0.0025 0.0479 0.0000 0.0001 -0.3038 0.0000 0.0000 -0.1838 0.0363 58. (0.00013) RY*( 6) C 4 s( 11.11%)p 0.19( 2.09%)d 7.82( 86.81%) 0.0000 0.0035 0.3305 0.0427 0.0101 -0.1203 0.0206 -0.0766 0.0000 0.0000 0.5098 0.0000 0.0000 0.7770 0.0667 59. (0.00005) RY*( 7) C 4 s( 64.80%)p 0.00( 0.02%)d 0.54( 35.18%) 60. (0.00001) RY*( 8) C 4 s( 2.31%)p 3.10( 7.17%)d39.13( 90.52%) 61. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 10.41%)d 8.61( 89.59%) 62. (0.00001) RY*(10) C 4 s( 35.36%)p 0.00( 0.07%)d 1.83( 64.58%) 63. (0.00345) RY*( 1) C 5 s( 0.48%)p99.99( 94.04%)d11.34( 5.48%) 0.0000 -0.0331 0.0610 0.0030 0.0221 0.9658 0.0123 -0.0832 0.0000 0.0000 -0.2204 0.0000 0.0000 -0.0771 0.0160 64. (0.00206) RY*( 2) C 5 s( 1.83%)p52.13( 95.27%)d 1.59( 2.90%) 0.0000 0.0086 0.1315 -0.0302 0.0033 0.0499 -0.0342 0.9742 0.0000 0.0000 -0.0598 0.0000 0.0000 -0.1594 0.0053 65. (0.00089) RY*( 3) C 5 s( 0.00%)p 1.00( 70.06%)d 0.43( 29.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8370 0.0000 0.1119 -0.5356 0.0000 0.0000 66. (0.00017) RY*( 4) C 5 s( 88.52%)p 0.01( 0.64%)d 0.12( 10.83%) 0.0000 0.0008 0.9310 -0.1360 0.0072 -0.0037 -0.0234 -0.0763 0.0000 0.0001 0.1679 0.0000 0.0000 0.2649 -0.0999 67. (0.00006) RY*( 5) C 5 s( 0.00%)p 1.00( 15.96%)d 5.27( 84.04%) 68. (0.00006) RY*( 6) C 5 s( 1.03%)p 1.46( 1.50%)d94.57( 97.47%) 69. (0.00001) RY*( 7) C 5 s( 99.75%)p 0.00( 0.04%)d 0.00( 0.20%) 70. (0.00001) RY*( 8) C 5 s( 1.45%)p 0.11( 0.15%)d68.09( 98.40%) 71. (0.00001) RY*( 9) C 5 s( 7.03%)p 1.19( 8.36%)d12.04( 84.61%) 72. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 14.02%)d 6.13( 85.98%) 73. (0.00012) RY*( 1) H 6 s( 99.91%)p 0.00( 0.09%) -0.0007 0.9995 -0.0001 -0.0308 0.0000 74. (0.00004) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 75. (0.00001) RY*( 3) H 6 s( 0.13%)p99.99( 99.87%) 76. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 77. (0.00144) RY*( 1) H 7 s( 99.28%)p 0.01( 0.72%) -0.0017 0.9964 0.0789 0.0313 0.0000 78. (0.00019) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 1.0000 79. (0.00016) RY*( 3) H 7 s( 0.43%)p99.99( 99.57%) 0.0006 0.0658 -0.4855 -0.8717 0.0001 80. (0.00001) RY*( 4) H 7 s( 0.33%)p99.99( 99.67%) 81. (0.00197) RY*( 1) H 8 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0038 0.0144 0.0000 82. (0.00017) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 83. (0.00007) RY*( 3) H 8 s( 0.01%)p 1.00( 99.99%) 84. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 85. (0.00131) RY*( 1) H 9 s( 99.96%)p 0.00( 0.04%) -0.0015 0.9998 0.0000 0.0207 0.0000 86. (0.00021) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 87. (0.00008) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 88. (0.00001) RY*( 4) H 9 s( 0.09%)p99.99( 99.91%) 89. (0.00197) RY*( 1) H 10 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 -0.0038 0.0144 0.0000 90. (0.00017) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 91. (0.00007) RY*( 3) H 10 s( 0.01%)p 1.00( 99.99%) 92. (0.00001) RY*( 4) H 10 s( 0.06%)p99.99( 99.94%) 93. (0.00144) RY*( 1) H 11 s( 99.28%)p 0.01( 0.72%) -0.0017 0.9964 -0.0789 0.0313 0.0000 94. (0.00019) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 -0.0002 1.0000 95. (0.00016) RY*( 3) H 11 s( 0.43%)p99.99( 99.57%) 0.0006 0.0658 0.4853 -0.8719 -0.0002 96. (0.00001) RY*( 4) H 11 s( 0.33%)p99.99( 99.67%) 97. (0.00331) RY*( 1) B 12 s( 3.33%)p27.21( 90.56%)d 1.84( 6.11%) 0.0000 -0.0078 0.1736 0.0556 0.0000 0.0000 0.0132 0.9515 0.0000 0.0000 0.0000 0.0000 0.0000 0.2444 0.0375 98. (0.00207) RY*( 2) B 12 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 -0.0536 0.9968 0.0000 0.0000 0.0000 0.0000 0.0598 0.0000 0.0000 0.0001 0.0000 99. (0.00025) RY*( 3) B 12 s( 93.39%)p 0.02( 1.65%)d 0.05( 4.96%) 0.0000 0.0027 0.9121 0.3194 0.0000 0.0000 -0.0133 -0.1278 0.0000 -0.0001 0.0001 0.0000 0.0000 -0.2226 0.0042 100. (0.00022) RY*( 4) B 12 s( 0.00%)p 1.00( 85.74%)d 0.17( 14.26%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0420 0.9250 0.0001 0.0000 -0.3776 0.0000 0.0000 101. (0.00022) RY*( 5) B 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 102. (0.00013) RY*( 6) B 12 s( 94.15%)p 0.00( 0.02%)d 0.06( 5.83%) 0.0000 0.0024 -0.3184 0.9166 0.0000 0.0000 0.0113 -0.0103 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0202 0.2405 103. (0.00008) RY*( 7) B 12 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 104. (0.00002) RY*( 8) B 12 s( 3.29%)p 2.13( 7.00%)d27.25( 89.70%) 105. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00( 14.30%)d 6.00( 85.70%) 106. (0.00001) RY*(10) B 12 s( 5.88%)p 0.14( 0.83%)d15.87( 93.29%) 107. (0.01822) BD*( 1) C 1 - C 2 ( 50.77%) 0.7125* C 1 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5697 -0.0200 0.0010 0.0025 -0.0269 -0.8201 -0.0353 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0173 -0.0123 ( 49.23%) -0.7017* C 2 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 -0.0573 -0.0311 0.7869 0.0164 0.0000 0.0000 -0.0020 0.0000 0.0000 -0.0150 -0.0098 108. (0.36761) BD*( 2) C 1 - C 2 ( 48.13%) 0.6938* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0054 0.0000 -0.0016 0.0185 0.0000 0.0000 ( 51.87%) -0.7202* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0213 0.0000 -0.0031 -0.0171 0.0000 0.0000 109. (0.01521) BD*( 1) C 1 - H 7 ( 40.59%) 0.6371* C 1 s( 25.39%)p 2.94( 74.57%)d 0.00( 0.05%) 0.0003 -0.5038 0.0051 0.0025 0.7906 -0.0003 -0.3471 -0.0088 0.0000 0.0000 0.0111 0.0000 0.0000 -0.0149 0.0119 ( 59.41%) -0.7708* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 -0.0192 0.0100 0.0000 110. (0.01031) BD*( 1) C 1 - B 12 ( 33.30%) 0.5771* C 1 s( 42.03%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 -0.6481 -0.0158 -0.0012 -0.6116 0.0293 -0.4523 -0.0090 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0041 0.0057 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0048 0.7057 0.0393 0.4070 -0.0096 0.0000 0.0000 -0.0230 0.0000 0.0000 -0.0082 0.0133 111. (0.01838) BD*( 1) C 2 - C 3 ( 50.04%) 0.7074* C 2 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0001 0.5958 -0.0075 0.0006 0.6874 0.0034 -0.4134 -0.0325 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0081 -0.0107 ( 49.96%) -0.7068* C 3 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 -0.7062 -0.0327 0.3754 -0.0141 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0078 -0.0107 112. (0.01840) BD*( 1) C 2 - H 8 ( 40.68%) 0.6378* C 2 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) -0.0003 0.5182 0.0133 -0.0012 -0.7228 0.0089 -0.4562 0.0100 0.0000 0.0000 0.0177 0.0000 0.0000 0.0069 -0.0111 ( 59.32%) -0.7702* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0187 0.0116 0.0000 113. (0.01838) BD*( 1) C 3 - C 4 ( 49.96%) 0.7068* C 3 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) 0.0001 -0.5989 0.0072 -0.0010 -0.7062 -0.0327 -0.3752 0.0141 0.0000 0.0000 -0.0137 0.0000 0.0000 -0.0078 0.0107 ( 50.04%) -0.7074* C 4 s( 35.51%)p 1.82( 64.45%)d 0.00( 0.04%) 0.0001 -0.5958 0.0075 -0.0006 0.6875 0.0034 0.4133 0.0325 0.0000 0.0000 -0.0146 0.0000 0.0000 -0.0081 0.0107 114. (0.01273) BD*( 1) C 3 - H 9 ( 40.56%) 0.6369* C 3 s( 28.22%)p 2.54( 71.74%)d 0.00( 0.04%) -0.0004 0.5311 0.0116 -0.0020 -0.0001 0.0000 -0.8469 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0178 -0.0110 ( 59.44%) -0.7710* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 0.0000 0.0217 0.0000 115. (0.01822) BD*( 1) C 4 - C 5 ( 49.23%) 0.7017* C 4 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) 0.0001 -0.6131 0.0079 -0.0007 -0.0575 -0.0311 -0.7869 -0.0164 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0150 0.0098 ( 50.77%) -0.7125* C 5 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 -0.5697 0.0200 -0.0010 0.0027 -0.0269 0.8202 0.0353 0.0000 0.0000 0.0006 0.0000 0.0000 0.0173 0.0123 116. (0.36769) BD*( 2) C 4 - C 5 ( 51.87%) 0.7202* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 -0.0031 0.0171 0.0000 0.0000 ( 48.13%) -0.6937* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 -0.0016 -0.0185 0.0000 0.0000 117. (0.01839) BD*( 1) C 4 - H 10 ( 40.68%) 0.6378* C 4 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0003 -0.5182 -0.0133 0.0012 -0.7227 0.0089 0.4563 -0.0100 0.0000 0.0000 0.0177 0.0000 0.0000 -0.0069 0.0111 ( 59.32%) -0.7702* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0187 -0.0116 0.0000 118. (0.01521) BD*( 1) C 5 - H 11 ( 40.59%) 0.6371* C 5 s( 25.38%)p 2.94( 74.57%)d 0.00( 0.05%) 0.0003 -0.5038 0.0051 0.0025 -0.7907 0.0003 -0.3469 -0.0088 0.0000 0.0000 -0.0111 0.0000 0.0000 -0.0150 0.0119 ( 59.41%) -0.7708* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0192 0.0100 0.0000 119. (0.01031) BD*( 1) C 5 - B 12 ( 33.30%) 0.5771* C 5 s( 42.04%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 0.6482 0.0158 0.0012 -0.6115 0.0293 0.4524 0.0090 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0041 -0.0057 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0048 0.7056 0.0393 -0.4071 0.0096 0.0000 0.0000 -0.0230 0.0000 0.0000 0.0082 -0.0133 120. (0.00490) BD*( 1) H 6 - B 12 ( 44.91%) 0.6702* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0001 0.0000 0.0180 0.0000 ( 55.09%) -0.7422* B 12 s( 33.16%)p 2.01( 66.78%)d 0.00( 0.06%) 0.0005 -0.5758 -0.0069 0.0060 -0.0001 0.0000 -0.8172 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0213 0.0105 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 90.0 272.4 90.0 268.4 4.0 90.0 96.3 3.9 2. BD ( 2) C 1 - C 2 90.0 272.4 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) C 1 - B 12 90.0 32.4 90.0 38.4 5.9 90.0 208.1 4.4 5. BD ( 1) C 2 - C 3 90.0 330.2 90.0 327.2 3.1 90.0 153.9 3.7 7. BD ( 1) C 3 - C 4 90.0 29.8 90.0 26.0 3.7 90.0 212.8 3.1 9. BD ( 1) C 4 - C 5 90.0 87.6 90.0 83.7 3.9 90.0 271.6 4.0 10. BD ( 2) C 4 - C 5 90.0 87.6 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - B 12 90.0 147.5 90.0 141.6 5.9 90.0 331.9 4.4 21. LP ( 1) C 3 -- -- 0.0 0.0 -- -- -- -- 22. LP*( 1) B 12 -- -- 0.0 0.0 -- -- -- -- 108. BD*( 2) C 1 - C 2 90.0 272.4 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 87.6 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 / 43. RY*( 1) C 3 0.64 1.92 0.031 1. BD ( 1) C 1 - C 2 / 44. RY*( 2) C 3 1.30 1.38 0.038 1. BD ( 1) C 1 - C 2 / 98. RY*( 2) B 12 0.81 1.11 0.027 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 0.88 1.12 0.028 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 1 - B 12 3.47 1.21 0.058 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - C 3 3.32 1.25 0.057 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 8 1.32 1.11 0.034 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.33 1.11 0.045 1. BD ( 1) C 1 - C 2 /120. BD*( 1) H 6 - B 12 1.12 1.16 0.032 2. BD ( 2) C 1 - C 2 / 21. LP ( 1) C 3 37.20 0.13 0.083 2. BD ( 2) C 1 - C 2 / 22. LP*( 1) B 12 24.27 0.25 0.077 2. BD ( 2) C 1 - C 2 / 45. RY*( 3) C 3 1.40 0.91 0.034 2. BD ( 2) C 1 - C 2 /100. RY*( 4) B 12 0.87 0.85 0.026 2. BD ( 2) C 1 - C 2 /108. BD*( 2) C 1 - C 2 0.70 0.28 0.013 3. BD ( 1) C 1 - H 7 / 33. RY*( 1) C 2 1.07 1.71 0.038 3. BD ( 1) C 1 - H 7 / 97. RY*( 1) B 12 0.54 1.20 0.023 3. BD ( 1) C 1 - H 7 /107. BD*( 1) C 1 - C 2 0.51 1.09 0.021 3. BD ( 1) C 1 - H 7 /110. BD*( 1) C 1 - B 12 1.32 1.03 0.033 3. BD ( 1) C 1 - H 7 /111. BD*( 1) C 2 - C 3 4.47 1.07 0.062 3. BD ( 1) C 1 - H 7 /119. BD*( 1) C 5 - B 12 0.94 1.03 0.028 4. BD ( 1) C 1 - B 12 / 33. RY*( 1) C 2 1.19 1.74 0.041 4. BD ( 1) C 1 - B 12 / 34. RY*( 2) C 2 1.20 1.25 0.035 4. BD ( 1) C 1 - B 12 / 64. RY*( 2) C 5 0.83 1.39 0.031 4. BD ( 1) C 1 - B 12 / 77. RY*( 1) H 7 0.86 1.15 0.028 4. BD ( 1) C 1 - B 12 /107. BD*( 1) C 1 - C 2 4.66 1.12 0.065 4. BD ( 1) C 1 - B 12 /109. BD*( 1) C 1 - H 7 1.94 0.98 0.039 4. BD ( 1) C 1 - B 12 /112. BD*( 1) C 2 - H 8 4.26 0.96 0.057 4. BD ( 1) C 1 - B 12 /118. BD*( 1) C 5 - H 11 3.12 0.98 0.050 4. BD ( 1) C 1 - B 12 /119. BD*( 1) C 5 - B 12 0.57 1.06 0.022 5. BD ( 1) C 2 - C 3 / 23. RY*( 1) C 1 1.40 1.94 0.047 5. BD ( 1) C 2 - C 3 / 54. RY*( 2) C 4 1.77 1.40 0.045 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - C 2 3.21 1.27 0.057 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 1.97 1.13 0.042 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 8 0.88 1.11 0.028 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.89 1.25 0.054 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.18 1.12 0.032 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 10 2.23 1.11 0.044 6. BD ( 1) C 2 - H 8 / 23. RY*( 1) C 1 0.90 1.78 0.036 6. BD ( 1) C 2 - H 8 / 43. RY*( 1) C 3 1.04 1.77 0.038 6. BD ( 1) C 2 - H 8 /107. BD*( 1) C 1 - C 2 0.61 1.12 0.023 6. BD ( 1) C 2 - H 8 /110. BD*( 1) C 1 - B 12 2.74 1.06 0.048 6. BD ( 1) C 2 - H 8 /113. BD*( 1) C 3 - C 4 3.68 1.09 0.057 7. BD ( 1) C 3 - C 4 / 34. RY*( 2) C 2 1.77 1.40 0.045 7. BD ( 1) C 3 - C 4 / 63. RY*( 1) C 5 1.40 1.94 0.047 7. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - C 3 2.89 1.25 0.054 7. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 8 2.23 1.11 0.044 7. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.18 1.12 0.032 7. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 3.21 1.27 0.057 7. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 10 0.88 1.11 0.028 7. BD ( 1) C 3 - C 4 /118. BD*( 1) C 5 - H 11 1.97 1.13 0.042 8. BD ( 1) C 3 - H 9 / 33. RY*( 1) C 2 1.08 1.74 0.039 8. BD ( 1) C 3 - H 9 / 53. RY*( 1) C 4 1.08 1.74 0.039 8. BD ( 1) C 3 - H 9 /107. BD*( 1) C 1 - C 2 3.37 1.12 0.055 8. BD ( 1) C 3 - H 9 /111. BD*( 1) C 2 - C 3 0.64 1.10 0.024 8. BD ( 1) C 3 - H 9 /113. BD*( 1) C 3 - C 4 0.64 1.10 0.024 8. BD ( 1) C 3 - H 9 /115. BD*( 1) C 4 - C 5 3.37 1.12 0.055 9. BD ( 1) C 4 - C 5 / 43. RY*( 1) C 3 0.64 1.92 0.031 9. BD ( 1) C 4 - C 5 / 44. RY*( 2) C 3 1.30 1.38 0.038 9. BD ( 1) C 4 - C 5 / 98. RY*( 2) B 12 0.81 1.11 0.027 9. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 3.32 1.25 0.057 9. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.33 1.11 0.045 9. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 1.32 1.11 0.034 9. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - H 11 0.88 1.12 0.028 9. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - B 12 3.47 1.21 0.058 9. BD ( 1) C 4 - C 5 /120. BD*( 1) H 6 - B 12 1.12 1.16 0.032 10. BD ( 2) C 4 - C 5 / 21. LP ( 1) C 3 37.21 0.13 0.083 10. BD ( 2) C 4 - C 5 / 22. LP*( 1) B 12 24.27 0.25 0.077 10. BD ( 2) C 4 - C 5 / 45. RY*( 3) C 3 1.40 0.91 0.034 10. BD ( 2) C 4 - C 5 /100. RY*( 4) B 12 0.87 0.85 0.026 10. BD ( 2) C 4 - C 5 /116. BD*( 2) C 4 - C 5 0.70 0.28 0.013 11. BD ( 1) C 4 - H 10 / 43. RY*( 1) C 3 1.04 1.77 0.038 11. BD ( 1) C 4 - H 10 / 63. RY*( 1) C 5 0.90 1.78 0.036 11. BD ( 1) C 4 - H 10 /111. BD*( 1) C 2 - C 3 3.68 1.09 0.057 11. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.61 1.12 0.023 11. BD ( 1) C 4 - H 10 /119. BD*( 1) C 5 - B 12 2.74 1.06 0.048 12. BD ( 1) C 5 - H 11 / 53. RY*( 1) C 4 1.07 1.71 0.038 12. BD ( 1) C 5 - H 11 / 97. RY*( 1) B 12 0.54 1.20 0.023 12. BD ( 1) C 5 - H 11 /110. BD*( 1) C 1 - B 12 0.94 1.03 0.028 12. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 4.47 1.07 0.062 12. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.51 1.09 0.021 12. BD ( 1) C 5 - H 11 /119. BD*( 1) C 5 - B 12 1.32 1.03 0.033 13. BD ( 1) C 5 - B 12 / 24. RY*( 2) C 1 0.83 1.39 0.031 13. BD ( 1) C 5 - B 12 / 53. RY*( 1) C 4 1.19 1.74 0.041 13. BD ( 1) C 5 - B 12 / 54. RY*( 2) C 4 1.20 1.25 0.035 13. BD ( 1) C 5 - B 12 / 93. RY*( 1) H 11 0.86 1.15 0.028 13. BD ( 1) C 5 - B 12 /109. BD*( 1) C 1 - H 7 3.12 0.98 0.049 13. BD ( 1) C 5 - B 12 /110. BD*( 1) C 1 - B 12 0.57 1.06 0.022 13. BD ( 1) C 5 - B 12 /115. BD*( 1) C 4 - C 5 4.66 1.12 0.065 13. BD ( 1) C 5 - B 12 /117. BD*( 1) C 4 - H 10 4.26 0.96 0.057 13. BD ( 1) C 5 - B 12 /118. BD*( 1) C 5 - H 11 1.94 0.98 0.039 14. BD ( 1) H 6 - B 12 / 23. RY*( 1) C 1 0.82 1.64 0.033 14. BD ( 1) H 6 - B 12 / 63. RY*( 1) C 5 0.82 1.64 0.033 14. BD ( 1) H 6 - B 12 /107. BD*( 1) C 1 - C 2 2.87 0.97 0.047 14. BD ( 1) H 6 - B 12 /115. BD*( 1) C 4 - C 5 2.87 0.97 0.047 15. CR ( 1) C 1 / 34. RY*( 2) C 2 2.01 10.72 0.131 15. CR ( 1) C 1 / 97. RY*( 1) B 12 0.50 10.70 0.066 15. CR ( 1) C 1 / 98. RY*( 2) B 12 1.65 10.44 0.117 15. CR ( 1) C 1 /110. BD*( 1) C 1 - B 12 0.97 10.54 0.091 15. CR ( 1) C 1 /111. BD*( 1) C 2 - C 3 0.90 10.57 0.087 15. CR ( 1) C 1 /112. BD*( 1) C 2 - H 8 0.87 10.43 0.085 16. CR ( 1) C 2 / 24. RY*( 2) C 1 2.08 10.91 0.134 16. CR ( 1) C 2 / 44. RY*( 2) C 3 1.54 10.75 0.115 16. CR ( 1) C 2 /109. BD*( 1) C 1 - H 7 0.55 10.49 0.068 16. CR ( 1) C 2 /110. BD*( 1) C 1 - B 12 1.09 10.58 0.096 16. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.75 10.62 0.080 16. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.75 10.48 0.079 17. CR ( 1) C 3 / 33. RY*( 1) C 2 0.50 11.25 0.067 17. CR ( 1) C 3 / 34. RY*( 2) C 2 1.38 10.76 0.109 17. CR ( 1) C 3 / 37. RY*( 5) C 2 0.62 11.24 0.075 17. CR ( 1) C 3 / 53. RY*( 1) C 4 0.50 11.25 0.067 17. CR ( 1) C 3 / 54. RY*( 2) C 4 1.38 10.76 0.109 17. CR ( 1) C 3 / 57. RY*( 5) C 4 0.62 11.24 0.075 17. CR ( 1) C 3 /107. BD*( 1) C 1 - C 2 0.84 10.63 0.085 17. CR ( 1) C 3 /112. BD*( 1) C 2 - H 8 0.66 10.47 0.074 17. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.84 10.63 0.085 17. CR ( 1) C 3 /117. BD*( 1) C 4 - H 10 0.66 10.47 0.074 18. CR ( 1) C 4 / 44. RY*( 2) C 3 1.54 10.75 0.115 18. CR ( 1) C 4 / 64. RY*( 2) C 5 2.08 10.91 0.134 18. CR ( 1) C 4 /111. BD*( 1) C 2 - C 3 0.75 10.62 0.080 18. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.75 10.48 0.079 18. CR ( 1) C 4 /118. BD*( 1) C 5 - H 11 0.55 10.49 0.068 18. CR ( 1) C 4 /119. BD*( 1) C 5 - B 12 1.09 10.58 0.096 19. CR ( 1) C 5 / 54. RY*( 2) C 4 2.01 10.72 0.131 19. CR ( 1) C 5 / 97. RY*( 1) B 12 0.50 10.70 0.066 19. CR ( 1) C 5 / 98. RY*( 2) B 12 1.65 10.44 0.117 19. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.90 10.57 0.087 19. CR ( 1) C 5 /117. BD*( 1) C 4 - H 10 0.87 10.43 0.085 19. CR ( 1) C 5 /119. BD*( 1) C 5 - B 12 0.98 10.54 0.091 20. CR ( 1) B 12 / 23. RY*( 1) C 1 0.56 7.84 0.059 20. CR ( 1) B 12 / 63. RY*( 1) C 5 0.56 7.84 0.059 20. CR ( 1) B 12 /107. BD*( 1) C 1 - C 2 0.95 7.17 0.074 20. CR ( 1) B 12 /109. BD*( 1) C 1 - H 7 1.27 7.03 0.085 20. CR ( 1) B 12 /115. BD*( 1) C 4 - C 5 0.95 7.17 0.074 20. CR ( 1) B 12 /118. BD*( 1) C 5 - H 11 1.27 7.03 0.085 21. LP ( 1) C 3 / 35. RY*( 3) C 2 1.02 2.03 0.053 21. LP ( 1) C 3 / 36. RY*( 4) C 2 1.33 0.86 0.040 21. LP ( 1) C 3 / 45. RY*( 3) C 3 2.85 0.78 0.056 21. LP ( 1) C 3 / 55. RY*( 3) C 4 1.02 2.03 0.053 21. LP ( 1) C 3 / 56. RY*( 4) C 4 1.33 0.86 0.040 21. LP ( 1) C 3 /108. BD*( 2) C 1 - C 2 71.49 0.15 0.106 21. LP ( 1) C 3 /116. BD*( 2) C 4 - C 5 71.51 0.15 0.106 22. LP*( 1) B 12 / 27. RY*( 5) C 1 0.76 1.71 0.060 22. LP*( 1) B 12 / 67. RY*( 5) C 5 0.76 1.71 0.060 22. LP*( 1) B 12 /100. RY*( 4) B 12 3.37 0.60 0.075 22. LP*( 1) B 12 /108. BD*( 2) C 1 - C 2 174.85 0.02 0.086 22. LP*( 1) B 12 /116. BD*( 2) C 4 - C 5 174.95 0.02 0.086 108. BD*( 2) C 1 - C 2 / 25. RY*( 3) C 1 2.01 0.99 0.093 108. BD*( 2) C 1 - C 2 / 36. RY*( 4) C 2 2.42 0.71 0.086 116. BD*( 2) C 4 - C 5 / 56. RY*( 4) C 4 2.42 0.71 0.086 116. BD*( 2) C 4 - C 5 / 65. RY*( 3) C 5 2.01 0.99 0.093 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6B) 1. BD ( 1) C 1 - C 2 1.98270 -0.46498 110(g),111(g),114(v),112(g) 44(v),120(v),109(g),98(v) 43(v) 2. BD ( 2) C 1 - C 2 1.76867 -0.02908 21(v),22(v),45(v),100(v) 108(g) 3. BD ( 1) C 1 - H 7 1.98420 -0.28849 111(v),110(g),33(v),119(v) 97(v),107(g) 4. BD ( 1) C 1 - B 12 1.96996 -0.31776 107(g),112(v),118(v),109(g) 34(v),33(v),77(v),64(v) 119(g) 5. BD ( 1) C 2 - C 3 1.97970 -0.46973 107(g),113(g),117(v),109(v) 54(v),23(v),114(g),112(g) 6. BD ( 1) C 2 - H 8 1.98570 -0.31413 113(v),110(v),43(v),23(v) 107(g) 7. BD ( 1) C 3 - C 4 1.97971 -0.46975 115(g),111(g),112(v),118(v) 34(v),63(v),114(g),117(g) 8. BD ( 1) C 3 - H 9 1.98507 -0.31744 115(v),107(v),53(v),33(v) 113(g),111(g) 9. BD ( 1) C 4 - C 5 1.98270 -0.46495 119(g),113(g),114(v),117(g) 44(v),120(v),118(g),98(v) 43(v) 10. BD ( 2) C 4 - C 5 1.76862 -0.02907 21(v),22(v),45(v),100(v) 116(g) 11. BD ( 1) C 4 - H 10 1.98570 -0.31412 111(v),119(v),43(v),63(v) 115(g) 12. BD ( 1) C 5 - H 11 1.98420 -0.28848 113(v),119(g),53(v),110(v) 97(v),115(g) 13. BD ( 1) C 5 - B 12 1.96997 -0.31779 115(g),117(v),109(v),118(g) 54(v),53(v),93(v),24(v) 110(g) 14. BD ( 1) H 6 - B 12 1.98604 -0.17253 115(v),107(v),63(v),23(v) 15. CR ( 1) C 1 1.99902 -9.79408 34(v),98(v),110(g),111(v) 112(v),97(v) 16. CR ( 1) C 2 1.99910 -9.83478 24(v),44(v),110(v),114(v) 113(v),109(v) 17. CR ( 1) C 3 1.99907 -9.82827 54(v),34(v),115(v),107(v) 117(v),112(v),37(v),57(v) 53(v),33(v) 18. CR ( 1) C 4 1.99910 -9.83478 64(v),44(v),119(v),114(v) 111(v),118(v) 19. CR ( 1) C 5 1.99902 -9.79407 54(v),98(v),119(g),113(v) 117(v),97(v) 20. CR ( 1) B 12 1.99907 -6.36942 118(v),109(v),115(v),107(v) 63(v),23(v) 21. LP ( 1) C 3 1.14688 0.09689 116(v),108(v),45(g),56(v) 36(v),55(v),35(v) 22. LP*( 1) B 12 0.57262 0.22267 116(v),108(v),100(g),67(v) 27(v) 23. RY*( 1) C 1 0.00345 1.46925 24. RY*( 2) C 1 0.00206 1.07484 25. RY*( 3) C 1 0.00089 1.23520 26. RY*( 4) C 1 0.00017 1.62275 27. RY*( 5) C 1 0.00006 1.93664 28. RY*( 6) C 1 0.00006 2.61641 29. RY*( 7) C 1 0.00001 4.46441 30. RY*( 8) C 1 0.00001 2.47184 31. RY*( 9) C 1 0.00001 2.49210 32. RY*( 10) C 1 0.00000 1.98522 33. RY*( 1) C 2 0.00520 1.41811 34. RY*( 2) C 2 0.00313 0.93065 35. RY*( 3) C 2 0.00097 2.12664 36. RY*( 4) C 2 0.00045 0.96092 37. RY*( 5) C 2 0.00030 1.40692 38. RY*( 6) C 2 0.00013 2.44292 39. RY*( 7) C 2 0.00005 3.88147 40. RY*( 8) C 2 0.00001 2.59362 41. RY*( 9) C 2 0.00000 1.99317 42. RY*( 10) C 2 0.00001 3.06292 43. RY*( 1) C 3 0.00435 1.45200 44. RY*( 2) C 3 0.00250 0.91423 45. RY*( 3) C 3 0.00126 0.88093 46. RY*( 4) C 3 0.00052 2.15625 47. RY*( 5) C 3 0.00036 1.23261 48. RY*( 6) C 3 0.00012 2.60788 49. RY*( 7) C 3 0.00005 3.75914 50. RY*( 8) C 3 0.00001 2.64337 51. RY*( 9) C 3 0.00000 2.05216 52. RY*( 10) C 3 0.00001 3.18479 53. RY*( 1) C 4 0.00520 1.41807 54. RY*( 2) C 4 0.00313 0.93066 55. RY*( 3) C 4 0.00097 2.12664 56. RY*( 4) C 4 0.00045 0.96093 57. RY*( 5) C 4 0.00030 1.40694 58. RY*( 6) C 4 0.00013 2.44285 59. RY*( 7) C 4 0.00005 3.88153 60. RY*( 8) C 4 0.00001 2.59367 61. RY*( 9) C 4 0.00000 1.99317 62. RY*( 10) C 4 0.00001 3.06289 63. RY*( 1) C 5 0.00345 1.46926 64. RY*( 2) C 5 0.00206 1.07490 65. RY*( 3) C 5 0.00089 1.23522 66. RY*( 4) C 5 0.00017 1.62269 67. RY*( 5) C 5 0.00006 1.93666 68. RY*( 6) C 5 0.00006 2.61649 69. RY*( 7) C 5 0.00001 4.46444 70. RY*( 8) C 5 0.00001 2.47189 71. RY*( 9) C 5 0.00001 2.49207 72. RY*( 10) C 5 0.00000 1.98521 73. RY*( 1) H 6 0.00012 0.94479 74. RY*( 2) H 6 0.00004 2.43482 75. RY*( 3) H 6 0.00001 3.11702 76. RY*( 4) H 6 0.00001 2.60788 77. RY*( 1) H 7 0.00144 0.83131 78. RY*( 2) H 7 0.00019 2.42935 79. RY*( 3) H 7 0.00016 2.65094 80. RY*( 4) H 7 0.00001 3.18029 81. RY*( 1) H 8 0.00197 0.76288 82. RY*( 2) H 8 0.00017 2.41162 83. RY*( 3) H 8 0.00007 2.71209 84. RY*( 4) H 8 0.00001 3.18115 85. RY*( 1) H 9 0.00131 0.75717 86. RY*( 2) H 9 0.00021 2.41603 87. RY*( 3) H 9 0.00008 2.71346 88. RY*( 4) H 9 0.00001 3.18625 89. RY*( 1) H 10 0.00197 0.76289 90. RY*( 2) H 10 0.00017 2.41162 91. RY*( 3) H 10 0.00007 2.71210 92. RY*( 4) H 10 0.00001 3.18115 93. RY*( 1) H 11 0.00144 0.83130 94. RY*( 2) H 11 0.00019 2.42935 95. RY*( 3) H 11 0.00016 2.65095 96. RY*( 4) H 11 0.00001 3.18030 97. RY*( 1) B 12 0.00331 0.90904 98. RY*( 2) B 12 0.00207 0.64583 99. RY*( 3) B 12 0.00025 0.87125 100. RY*( 4) B 12 0.00022 0.81817 101. RY*( 5) B 12 0.00022 1.75823 102. RY*( 6) B 12 0.00013 3.59387 103. RY*( 7) B 12 0.00008 2.22577 104. RY*( 8) B 12 0.00002 2.14114 105. RY*( 9) B 12 0.00000 1.59163 106. RY*( 10) B 12 0.00001 2.04822 107. BD*( 1) C 1 - C 2 0.01822 0.80125 108. BD*( 2) C 1 - C 2 0.36761 0.24760 116(r),22(v),21(v),36(g) 25(g) 109. BD*( 1) C 1 - H 7 0.01521 0.65931 110. BD*( 1) C 1 - B 12 0.01031 0.74561 111. BD*( 1) C 2 - C 3 0.01838 0.78057 112. BD*( 1) C 2 - H 8 0.01840 0.64057 113. BD*( 1) C 3 - C 4 0.01838 0.78063 114. BD*( 1) C 3 - H 9 0.01273 0.64555 115. BD*( 1) C 4 - C 5 0.01822 0.80121 116. BD*( 2) C 4 - C 5 0.36769 0.24759 108(r),22(v),21(v),56(g) 65(g) 117. BD*( 1) C 4 - H 10 0.01839 0.64057 118. BD*( 1) C 5 - H 11 0.01521 0.65931 119. BD*( 1) C 5 - B 12 0.01031 0.74567 120. BD*( 1) H 6 - B 12 0.00490 0.69177 ------------------------------- Total Lewis 40.45421 ( 96.3195%) Valence non-Lewis 1.48658 ( 3.5395%) Rydberg non-Lewis 0.05921 ( 0.1410%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 1|1|UNPC-CHWS-266|SP|RB3LYP|6-31G(d,p)|C5H6B1(1-)|ALF10|26-Feb-2013|0| |# rb3lyp/6-31g(d,p) scrf=check pop=(nbo,full) geom=connectivity||Bora tabenzene||-1,1|C,0,1.27741265,-0.72077819,-0.00001093|C,0,1.21986351, 0.67690549,0.00001561|C,0,0.00013636,1.37489246,0.00000637|C,0,-1.2196 9921,0.67716761,-0.00003101|C,0,-1.27755843,-0.72053654,0.00001105|H,0 ,-0.00025698,-2.75126955,-0.00000323|H,0,2.28267997,-1.15987815,-0.000 03021|H,0,2.14193367,1.27078653,0.00000499|H,0,0.00027106,2.46654242,0 .00001799|H,0,-2.14167032,1.27120216,-0.00000193|H,0,-2.28295335,-1.15 934384,0.00005192|B,0,-0.00018667,-1.53278891,0.00000279||Version=EM64 W-G09RevC.01|State=1-A|HF=-219.0205298|RMSD=8.162e-009|Dipole=0.000140 1,1.1198911,0.0000088|Quadrupole=1.0483042,-3.4940301,2.4457259,-0.000 5894,-0.0000606,0.0000024|PG=C01 [X(C5H6B1)]||@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 11:13:19 2013.