Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4620. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2013 ****************************************** %chk=E:\3rdyearlab\Aromaticity\B-\symm B_BENZENE_MO.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ---------- BBenz_freq ---------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 0. 1.37501 C 0. 1.21988 0.677 C 0. 1.2774 -0.72069 C 0. -1.2774 -0.72069 C 0. -1.21988 0.677 H 0. 0. 2.46666 H 0. 2.14196 1.27086 H 0. 2.28265 -1.15982 H 0. 0. -2.75115 H 0. -2.28265 -1.15982 H 0. -2.14196 1.27086 B 0. 0. -1.53267 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.375010 2 6 0 0.000000 1.219878 0.676997 3 6 0 0.000000 1.277401 -0.720686 4 6 0 0.000000 -1.277401 -0.720686 5 6 0 0.000000 -1.219878 0.676997 6 1 0 0.000000 0.000000 2.466660 7 1 0 0.000000 2.141962 1.270857 8 1 0 0.000000 2.282654 -1.159818 9 1 0 0.000000 0.000000 -2.751152 10 1 0 0.000000 -2.282654 -1.159818 11 1 0 0.000000 -2.141962 1.270857 12 5 0 0.000000 0.000000 -1.532673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405462 0.000000 3 C 2.454322 1.398866 0.000000 4 C 2.454322 2.861804 2.554802 0.000000 5 C 1.405462 2.439756 2.861804 1.398866 0.000000 6 H 1.091650 2.165871 3.433792 3.433792 2.165871 7 H 2.144493 1.096772 2.171108 3.957056 3.413889 8 H 3.411138 2.122118 1.096983 3.587036 3.954949 9 H 4.126162 3.638724 2.398864 2.398864 3.638724 10 H 3.411138 3.954949 3.587036 1.096983 2.122118 11 H 2.144493 3.413889 3.957056 2.171108 1.096772 12 B 2.907683 2.524033 1.513630 1.513630 2.524033 6 7 8 9 10 6 H 0.000000 7 H 2.453150 0.000000 8 H 4.285073 2.434744 0.000000 9 H 5.217812 4.556815 2.782598 0.000000 10 H 4.285073 5.048308 4.565308 2.782598 0.000000 11 H 2.453150 4.283924 5.048308 4.556815 2.434744 12 B 3.999333 3.528142 2.312905 1.218479 2.312905 11 12 11 H 0.000000 12 B 3.528142 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.375010 2 6 0 0.000000 1.219878 0.676997 3 6 0 0.000000 1.277401 -0.720686 4 6 0 0.000000 -1.277401 -0.720686 5 6 0 0.000000 -1.219878 0.676997 6 1 0 0.000000 0.000000 2.466660 7 1 0 0.000000 2.141962 1.270857 8 1 0 0.000000 2.282654 -1.159818 9 1 0 0.000000 0.000000 -2.751153 10 1 0 0.000000 -2.282654 -1.159818 11 1 0 0.000000 -2.141962 1.270857 12 5 0 0.000000 0.000000 -1.532673 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104354 5.3407530 2.7121338 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3717978307 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020529645 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.98371 -9.98370 -9.97448 -9.94512 -9.94510 Alpha occ. eigenvalues -- -6.47343 -0.60431 -0.51956 -0.46079 -0.36649 Alpha occ. eigenvalues -- -0.32176 -0.28940 -0.20944 -0.20376 -0.18987 Alpha occ. eigenvalues -- -0.16872 -0.13206 -0.09171 -0.08387 -0.03493 Alpha occ. eigenvalues -- 0.01093 Alpha virt. eigenvalues -- 0.21470 0.23247 0.26834 0.31515 0.33505 Alpha virt. eigenvalues -- 0.35289 0.35784 0.37027 0.41020 0.45216 Alpha virt. eigenvalues -- 0.48963 0.50931 0.51653 0.61206 0.61751 Alpha virt. eigenvalues -- 0.67918 0.69094 0.73829 0.76099 0.78814 Alpha virt. eigenvalues -- 0.80227 0.80416 0.81751 0.82609 0.83749 Alpha virt. eigenvalues -- 0.85615 0.86862 0.93698 0.98933 1.00633 Alpha virt. eigenvalues -- 1.01161 1.03225 1.03476 1.05599 1.11343 Alpha virt. eigenvalues -- 1.13394 1.16349 1.18823 1.26621 1.28278 Alpha virt. eigenvalues -- 1.30652 1.39450 1.39744 1.40916 1.48838 Alpha virt. eigenvalues -- 1.55975 1.58333 1.61770 1.62213 1.63738 Alpha virt. eigenvalues -- 1.75571 1.84688 1.86779 2.00396 2.07002 Alpha virt. eigenvalues -- 2.07247 2.08982 2.11646 2.11758 2.15286 Alpha virt. eigenvalues -- 2.18596 2.20389 2.28179 2.36372 2.45649 Alpha virt. eigenvalues -- 2.48170 2.50335 2.52034 2.52998 2.53630 Alpha virt. eigenvalues -- 2.58816 2.59220 2.60335 2.66661 2.66837 Alpha virt. eigenvalues -- 2.67676 2.73899 2.74821 2.77914 2.80998 Alpha virt. eigenvalues -- 2.88062 2.91966 2.93080 3.13353 3.19425 Alpha virt. eigenvalues -- 3.24208 3.31683 3.41436 3.42266 3.50909 Alpha virt. eigenvalues -- 3.62027 3.66265 3.86815 4.07537 4.38376 Alpha virt. eigenvalues -- 4.41718 4.61102 4.68171 4.95134 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -9.98371 -9.98370 -9.97448 -9.94512 -9.94510 1 1 C 1S 0.03846 0.00000 0.99209 0.00012 0.00000 2 2S 0.00133 0.00000 0.04953 0.00022 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00038 0.00000 0.00000 0.00002 5 2PZ 0.00027 0.00000 0.00009 0.00000 0.00000 6 3S 0.00698 0.00000 -0.01833 -0.00513 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00190 0.00000 0.00000 -0.00015 9 3PZ -0.00279 0.00000 0.00443 0.00354 0.00000 10 4XX -0.00059 0.00000 -0.00944 0.00007 0.00000 11 4YY -0.00103 0.00000 -0.00906 0.00014 0.00000 12 4ZZ -0.00077 0.00000 -0.00898 0.00011 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00013 0.00000 0.00000 -0.00007 16 2 C 1S 0.70148 0.70202 -0.02760 -0.00504 -0.00505 17 2S 0.03470 0.03487 -0.00191 -0.00072 -0.00039 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00011 0.00002 0.00027 -0.00001 -0.00005 20 2PZ 0.00010 0.00016 -0.00014 0.00025 0.00030 21 3S -0.01134 -0.01065 0.00830 0.00895 0.00245 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00158 0.00123 -0.00370 -0.00251 -0.00016 24 3PZ 0.00089 0.00101 -0.00068 -0.00360 -0.00082 25 4XX -0.00671 -0.00668 0.00008 -0.00012 0.00000 26 4YY -0.00630 -0.00642 -0.00012 -0.00007 -0.00011 27 4ZZ -0.00633 -0.00641 -0.00007 -0.00030 -0.00040 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00002 0.00004 0.00011 0.00006 0.00005 31 3 C 1S 0.00476 0.00481 -0.00017 0.70220 0.70204 32 2S 0.00006 -0.00001 0.00018 0.03561 0.03490 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00001 -0.00003 0.00029 0.00036 35 2PZ -0.00017 -0.00024 -0.00003 0.00034 0.00018 36 3S 0.00255 0.00307 -0.00396 -0.01900 -0.01011 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00008 -0.00042 0.00167 0.00462 0.00073 39 3PZ 0.00137 0.00196 -0.00113 -0.00334 0.00021 40 4XX -0.00010 -0.00011 0.00007 -0.00643 -0.00666 41 4YY -0.00022 -0.00021 0.00009 -0.00609 -0.00635 42 4ZZ -0.00031 -0.00030 0.00013 -0.00619 -0.00628 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00003 -0.00003 -0.00003 -0.00013 -0.00008 46 4 C 1S 0.00476 -0.00481 -0.00017 0.70220 -0.70204 47 2S 0.00006 0.00001 0.00018 0.03561 -0.03490 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00001 0.00003 -0.00029 0.00036 50 2PZ -0.00017 0.00024 -0.00003 0.00034 -0.00018 51 3S 0.00255 -0.00307 -0.00396 -0.01900 0.01011 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00008 -0.00042 -0.00167 -0.00462 0.00073 54 3PZ 0.00137 -0.00196 -0.00113 -0.00334 -0.00021 55 4XX -0.00010 0.00011 0.00007 -0.00643 0.00666 56 4YY -0.00022 0.00021 0.00009 -0.00609 0.00635 57 4ZZ -0.00031 0.00030 0.00013 -0.00619 0.00628 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00003 -0.00003 0.00003 0.00013 -0.00008 61 5 C 1S 0.70148 -0.70202 -0.02760 -0.00504 0.00505 62 2S 0.03470 -0.03487 -0.00191 -0.00072 0.00039 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.00011 0.00002 -0.00027 0.00001 -0.00005 65 2PZ 0.00010 -0.00016 -0.00014 0.00025 -0.00030 66 3S -0.01134 0.01065 0.00830 0.00895 -0.00245 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00158 0.00123 0.00370 0.00251 -0.00016 69 3PZ 0.00089 -0.00101 -0.00068 -0.00360 0.00082 70 4XX -0.00671 0.00668 0.00008 -0.00012 0.00000 71 4YY -0.00630 0.00642 -0.00012 -0.00007 0.00011 72 4ZZ -0.00633 0.00641 -0.00007 -0.00030 0.00040 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00002 0.00004 -0.00011 -0.00006 0.00005 76 6 H 1S -0.00002 0.00000 -0.00062 -0.00015 0.00000 77 2S 0.00055 0.00000 0.00090 -0.00072 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 -0.00001 0.00000 0.00000 0.00002 80 3PZ -0.00010 0.00000 0.00033 -0.00001 0.00000 81 7 H 1S -0.00039 -0.00038 0.00004 0.00001 -0.00003 82 2S 0.00109 0.00093 0.00063 0.00083 -0.00001 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00019 0.00022 -0.00007 -0.00004 -0.00004 85 3PZ 0.00014 0.00011 -0.00004 0.00001 -0.00004 86 8 H 1S -0.00004 0.00002 -0.00005 -0.00056 -0.00032 87 2S -0.00002 0.00018 -0.00026 0.00031 0.00115 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00005 -0.00006 0.00001 0.00030 0.00026 90 3PZ 0.00001 0.00000 0.00004 -0.00010 -0.00014 91 9 H 1S -0.00007 0.00000 -0.00004 -0.00020 0.00000 92 2S 0.00093 0.00000 0.00102 0.00306 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00014 95 3PZ 0.00001 0.00000 -0.00001 -0.00002 0.00000 96 10 H 1S -0.00004 -0.00002 -0.00005 -0.00056 0.00032 97 2S -0.00002 -0.00018 -0.00026 0.00031 -0.00115 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00005 -0.00006 -0.00001 -0.00030 0.00026 100 3PZ 0.00001 0.00000 0.00004 -0.00010 0.00014 101 11 H 1S -0.00039 0.00038 0.00004 0.00001 0.00003 102 2S 0.00109 -0.00093 0.00063 0.00083 0.00001 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY -0.00019 0.00022 0.00007 0.00004 -0.00004 105 3PZ 0.00014 -0.00011 -0.00004 0.00001 0.00004 106 12 B 1S -0.00007 0.00000 0.00002 0.00000 0.00000 107 2S -0.00057 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0.00021 0.00000 114 3PZ 0.02351 0.04146 0.00000 0.00000 0.00006 115 4XX -0.00030 -0.00100 0.00000 0.00000 -0.00002 116 4YY -0.00083 -0.00539 0.00000 0.00000 -0.00002 117 4ZZ 0.00546 0.00821 0.00000 0.00000 0.00017 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 -0.00003 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 96 97 98 99 100 96 10 H 1S 0.22337 97 2S 0.15935 0.29778 98 3PX 0.00000 0.00000 0.00026 99 3PY 0.00000 0.00000 0.00000 0.00046 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00029 101 11 H 1S -0.00002 -0.00159 0.00000 0.00000 0.00000 102 2S -0.00171 -0.01259 0.00000 0.00000 -0.00011 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 -0.00006 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00026 0.00000 0.00000 0.00000 107 2S -0.00025 -0.00471 0.00000 0.00002 0.00000 108 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 109 2PY -0.00103 -0.01652 0.00000 0.00012 0.00002 110 2PZ -0.00005 -0.00089 0.00000 0.00000 0.00000 111 3S -0.00299 -0.01465 0.00000 0.00002 0.00002 112 3PX 0.00000 0.00000 0.00012 0.00000 0.00000 113 3PY -0.00221 -0.01549 0.00000 0.00018 0.00005 114 3PZ -0.00070 -0.00203 0.00000 -0.00002 -0.00001 115 4XX 0.00000 0.00005 0.00000 0.00000 0.00000 116 4YY 0.00010 0.00058 0.00000 0.00001 0.00000 117 4ZZ -0.00001 -0.00036 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ -0.00002 -0.00022 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 H 1S 0.22498 102 2S 0.15712 0.29612 103 3PX 0.00000 0.00000 0.00023 104 3PY 0.00000 0.00000 0.00000 0.00040 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 106 12 B 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00030 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00061 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00064 0.00000 0.00000 0.00000 111 3S 0.00019 0.00299 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00028 0.00322 0.00000 0.00000 -0.00001 114 3PZ 0.00002 0.00088 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 117 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 B 1S 2.04677 107 2S -0.00109 0.18417 108 2PX 0.00000 0.00000 0.13310 109 2PY 0.00000 0.00000 0.00000 0.30311 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.28271 111 3S -0.02232 0.12938 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.06906 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.07389 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.04072 115 4XX -0.00143 -0.00575 0.00000 0.00000 0.00000 116 4YY -0.00184 0.00210 0.00000 0.00000 0.00000 117 4ZZ -0.00192 0.00266 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.15317 112 3PX 0.00000 0.09267 113 3PY 0.00000 0.00000 0.05328 114 3PZ 0.00000 0.00000 0.00000 0.02163 115 4XX -0.00327 0.00000 0.00000 0.00000 0.00050 116 4YY 0.00320 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00109 0.00000 0.00000 0.00000 -0.00001 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00137 117 4ZZ -0.00022 0.00132 118 4XY 0.00000 0.00000 0.00037 119 4XZ 0.00000 0.00000 0.00000 0.00030 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00176 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.69917 3 2PX 0.62489 4 2PY 0.74879 5 2PZ 0.70388 6 3S 0.49685 7 3PX 0.51421 8 3PY 0.17481 9 3PZ 0.16418 10 4XX -0.02441 11 4YY 0.00055 12 4ZZ 0.00005 13 4XY 0.00643 14 4XZ 0.00153 15 4YZ 0.01003 16 2 C 1S 1.99189 17 2S 0.71145 18 2PX 0.57132 19 2PY 0.71727 20 2PZ 0.75676 21 3S 0.49830 22 3PX 0.47034 23 3PY 0.20958 24 3PZ 0.18558 25 4XX -0.02462 26 4YY -0.00306 27 4ZZ -0.00175 28 4XY 0.00319 29 4XZ 0.00662 30 4YZ 0.01552 31 3 C 1S 1.99220 32 2S 0.70199 33 2PX 0.56414 34 2PY 0.73916 35 2PZ 0.73788 36 3S 0.57514 37 3PX 0.49074 38 3PY 0.15431 39 3PZ 0.16560 40 4XX -0.02167 41 4YY -0.00258 42 4ZZ -0.00162 43 4XY 0.00065 44 4XZ 0.00415 45 4YZ 0.00738 46 4 C 1S 1.99220 47 2S 0.70199 48 2PX 0.56414 49 2PY 0.73916 50 2PZ 0.73788 51 3S 0.57514 52 3PX 0.49074 53 3PY 0.15431 54 3PZ 0.16560 55 4XX -0.02167 56 4YY -0.00258 57 4ZZ -0.00162 58 4XY 0.00065 59 4XZ 0.00415 60 4YZ 0.00738 61 5 C 1S 1.99189 62 2S 0.71145 63 2PX 0.57132 64 2PY 0.71727 65 2PZ 0.75676 66 3S 0.49830 67 3PX 0.47034 68 3PY 0.20958 69 3PZ 0.18558 70 4XX -0.02462 71 4YY -0.00306 72 4ZZ -0.00175 73 4XY 0.00319 74 4XZ 0.00662 75 4YZ 0.01552 76 6 H 1S 0.54445 77 2S 0.46903 78 3PX 0.00364 79 3PY 0.00203 80 3PZ 0.00744 81 7 H 1S 0.54555 82 2S 0.46789 83 3PX 0.00302 84 3PY 0.00595 85 3PZ 0.00357 86 8 H 1S 0.54360 87 2S 0.48390 88 3PX 0.00327 89 3PY 0.00668 90 3PZ 0.00365 91 9 H 1S 0.52186 92 2S 0.69704 93 3PX 0.00090 94 3PY 0.00075 95 3PZ 0.00415 96 10 H 1S 0.54360 97 2S 0.48390 98 3PX 0.00327 99 3PY 0.00668 100 3PZ 0.00365 101 11 H 1S 0.54555 102 2S 0.46789 103 3PX 0.00302 104 3PY 0.00595 105 3PZ 0.00357 106 12 B 1S 1.99142 107 2S 0.52328 108 2PX 0.30131 109 2PY 0.63125 110 2PZ 0.59868 111 3S 0.36531 112 3PX 0.30468 113 3PY 0.17355 114 3PZ 0.13831 115 4XX -0.01500 116 4YY 0.01522 117 4ZZ 0.01806 118 4XY 0.00454 119 4XZ 0.00302 120 4YZ 0.01642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.990059 0.528559 -0.037429 -0.037429 0.528559 0.339877 2 C 0.528559 4.860721 0.574275 -0.031102 -0.039812 -0.054919 3 C -0.037429 0.574275 4.812253 -0.011679 -0.031102 0.006205 4 C -0.037429 -0.031102 -0.011679 4.812253 0.574275 0.006205 5 C 0.528559 -0.039812 -0.031102 0.574275 4.860721 -0.054919 6 H 0.339877 -0.054919 0.006205 0.006205 -0.054919 0.803918 7 H -0.070237 0.322525 -0.052625 0.000212 0.007293 -0.009954 8 H 0.008780 -0.043597 0.310606 0.003114 0.000831 -0.000283 9 H 0.001585 0.001133 -0.026249 -0.026249 0.001133 0.000012 10 H 0.008780 0.000831 0.003114 0.310606 -0.043597 -0.000283 11 H -0.070237 0.007293 0.000212 -0.052625 0.322525 -0.009954 12 B -0.078061 -0.017514 0.559887 0.559887 -0.017514 0.000678 7 8 9 10 11 12 1 C -0.070237 0.008780 0.001585 0.008780 -0.070237 -0.078061 2 C 0.322525 -0.043597 0.001133 0.000831 0.007293 -0.017514 3 C -0.052625 0.310606 -0.026249 0.003114 0.000212 0.559887 4 C 0.000212 0.003114 -0.026249 0.310606 -0.052625 0.559887 5 C 0.007293 0.000831 0.001133 -0.043597 0.322525 -0.017514 6 H -0.009954 -0.000283 0.000012 -0.000283 -0.009954 0.000678 7 H 0.836188 -0.016093 -0.000189 0.000018 -0.000270 0.009116 8 H -0.016093 0.840856 -0.002402 -0.000154 0.000018 -0.060581 9 H -0.000189 -0.002402 0.957624 -0.002402 -0.000189 0.320885 10 H 0.000018 -0.000154 -0.002402 0.840856 -0.016093 -0.060581 11 H -0.000270 0.000018 -0.000189 -0.016093 0.836188 0.009116 12 B 0.009116 -0.060581 0.320885 -0.060581 0.009116 3.844736 Mulliken charges: 1 1 C -0.112804 2 C -0.108392 3 C -0.107466 4 C -0.107466 5 C -0.108392 6 H -0.026582 7 H -0.025984 8 H -0.041094 9 H -0.224690 10 H -0.041094 11 H -0.025984 12 B -0.070054 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139386 2 C -0.134376 3 C -0.148559 4 C -0.148559 5 C -0.134376 12 B -0.294743 Electronic spatial extent (au): = 498.8821 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8462 Tot= 2.8462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9733 YY= -43.8520 ZZ= -49.9624 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2893 YY= 1.4106 ZZ= -4.6999 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3782 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6182 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6522 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1655 YYYY= -364.7403 ZZZZ= -431.1045 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9401 XXZZ= -73.2441 YYZZ= -124.8683 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883717978307D+02 E-N=-8.921752842804D+02 KE= 2.169334206256D+02 Symmetry A1 KE= 1.339790648211D+02 Symmetry A2 KE= 2.150407527963D+00 Symmetry B1 KE= 3.751765957571D+00 Symmetry B2 KE= 7.705218231898D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -9.983711 15.881619 2 (B2)--O -9.983699 15.881916 3 (A1)--O -9.974484 15.881913 4 (A1)--O -9.945116 15.885271 5 (B2)--O -9.945104 15.882186 6 (A1)--O -6.473427 10.794134 7 (A1)--O -0.604309 1.482504 8 (B2)--O -0.519556 1.545421 9 (A1)--O -0.460792 1.455992 10 (B2)--O -0.366490 1.372115 11 (A1)--O -0.321756 1.195682 12 (A1)--O -0.289397 1.007653 13 (A1)--O -0.209442 1.126341 14 (B2)--O -0.203755 1.191419 15 (B2)--O -0.189873 1.356958 16 (A1)--O -0.168718 1.194212 17 (B1)--O -0.132060 0.905907 18 (A1)--O -0.091711 1.084211 19 (B2)--O -0.083873 1.296076 20 (A2)--O -0.034934 1.075204 21 (B1)--O 0.010932 0.969976 22 (A2)--V 0.214698 1.289212 23 (B1)--V 0.232470 1.100004 24 (A1)--V 0.268338 0.888390 25 (B2)--V 0.315155 0.947966 26 (A1)--V 0.335049 0.981666 27 (B2)--V 0.352891 1.100934 28 (A1)--V 0.357842 1.100604 29 (B1)--V 0.370270 1.381702 30 (A1)--V 0.410196 1.125614 31 (B2)--V 0.452165 0.954951 32 (A1)--V 0.489632 1.085081 33 (B2)--V 0.509311 1.511859 34 (A1)--V 0.516529 1.425161 35 (A1)--V 0.612057 1.544698 36 (B2)--V 0.617513 1.446726 37 (B1)--V 0.679180 1.651810 38 (A1)--V 0.690944 1.429013 39 (B2)--V 0.738285 1.921719 40 (B1)--V 0.760985 1.994395 41 (A1)--V 0.788136 1.972200 42 (A2)--V 0.802275 2.084159 43 (A1)--V 0.804160 2.146494 44 (B2)--V 0.817512 2.120581 45 (B2)--V 0.826089 2.289916 46 (A1)--V 0.837489 2.668010 47 (B1)--V 0.856147 2.206490 48 (A2)--V 0.868622 2.260651 49 (B1)--V 0.936985 2.300711 50 (A1)--V 0.989327 2.232642 51 (B2)--V 1.006329 2.606680 52 (A1)--V 1.011613 2.495122 53 (B2)--V 1.032248 2.519543 54 (A1)--V 1.034760 2.495774 55 (A1)--V 1.055995 2.571141 56 (A1)--V 1.113428 2.435593 57 (B2)--V 1.133941 2.826612 58 (B2)--V 1.163491 2.259861 59 (A1)--V 1.188232 2.367829 60 (A1)--V 1.266211 2.037566 61 (B2)--V 1.282776 2.041419 62 (B2)--V 1.306523 2.270145 63 (A1)--V 1.394501 2.305732 64 (A2)--V 1.397440 2.146268 65 (B1)--V 1.409156 2.068043 66 (A1)--V 1.488379 2.376582 67 (B1)--V 1.559747 2.400134 68 (A2)--V 1.583331 2.453353 69 (B2)--V 1.617698 2.466596 70 (A2)--V 1.622126 2.488203 71 (B1)--V 1.637377 2.536586 72 (A1)--V 1.755709 2.535081 73 (B2)--V 1.846878 2.882168 74 (A1)--V 1.867793 2.739660 75 (A1)--V 2.003957 3.012061 76 (A1)--V 2.070019 3.104859 77 (B2)--V 2.072471 3.203667 78 (B1)--V 2.089825 2.872193 79 (B2)--V 2.116464 3.219856 80 (A2)--V 2.117576 2.876537 81 (A1)--V 2.152864 3.228518 82 (A1)--V 2.185955 3.296645 83 (B1)--V 2.203889 2.970366 84 (B2)--V 2.281788 3.355453 85 (A2)--V 2.363722 3.298354 86 (A1)--V 2.456488 3.442588 87 (B2)--V 2.481698 3.437202 88 (B1)--V 2.503347 3.432933 89 (A1)--V 2.520341 3.564492 90 (B1)--V 2.529985 3.128697 91 (B2)--V 2.536304 3.483233 92 (B1)--V 2.588155 3.342718 93 (B2)--V 2.592195 3.316301 94 (A2)--V 2.603349 3.310754 95 (A1)--V 2.666606 3.945941 96 (B2)--V 2.668371 3.774131 97 (A1)--V 2.676759 3.775347 98 (B1)--V 2.738990 3.473736 99 (B2)--V 2.748205 3.775959 100 (A2)--V 2.779136 3.589725 101 (A2)--V 2.809978 3.812304 102 (A1)--V 2.880615 3.957367 103 (B1)--V 2.919662 3.746943 104 (B2)--V 2.930797 4.241328 105 (B2)--V 3.133527 4.237124 106 (A1)--V 3.194247 4.506559 107 (A1)--V 3.242075 4.698878 108 (A1)--V 3.316826 4.544513 109 (B2)--V 3.414362 4.721971 110 (A1)--V 3.422656 4.843867 111 (B2)--V 3.509089 4.935845 112 (A1)--V 3.620274 5.378378 113 (B2)--V 3.662650 5.261504 114 (A1)--V 3.868146 7.270253 115 (A1)--V 4.075368 6.017199 116 (A1)--V 4.383760 10.061344 117 (B2)--V 4.417181 10.158328 118 (A1)--V 4.611017 10.126638 119 (B2)--V 4.681708 9.930727 120 (A1)--V 4.951341 10.038140 Total kinetic energy from orbitals= 2.169334206256D+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: BBenz_freq Storage needed: 43764 in NPA, 58119 in NBO ( 268434640 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99907 -9.82790 2 C 1 S Val( 2S) 0.94738 0.04212 3 C 1 S Ryd( 3S) 0.00059 1.30815 4 C 1 S Ryd( 4S) 0.00004 4.34178 5 C 1 px Val( 2p) 1.14592 0.09997 6 C 1 px Ryd( 3p) 0.00209 0.81848 7 C 1 py Val( 2p) 1.07110 0.16906 8 C 1 py Ryd( 3p) 0.00440 0.88762 9 C 1 pz Val( 2p) 1.16255 0.15612 10 C 1 pz Ryd( 3p) 0.00431 1.31002 11 C 1 dxy Ryd( 3d) 0.00052 2.15612 12 C 1 dxz Ryd( 3d) 0.00016 2.11150 13 C 1 dyz Ryd( 3d) 0.00057 2.64882 14 C 1 dx2y2 Ryd( 3d) 0.00039 2.59824 15 C 1 dz2 Ryd( 3d) 0.00075 2.71879 16 C 2 S Cor( 1S) 1.99910 -9.83439 17 C 2 S Val( 2S) 0.94988 0.04272 18 C 2 S Ryd( 3S) 0.00058 1.38003 19 C 2 S Ryd( 4S) 0.00004 4.23508 20 C 2 px Val( 2p) 1.04150 0.10334 21 C 2 px Ryd( 3p) 0.00091 0.81630 22 C 2 py Val( 2p) 1.12952 0.16050 23 C 2 py Ryd( 3p) 0.00524 1.14787 24 C 2 pz Val( 2p) 1.11629 0.16483 25 C 2 pz Ryd( 3p) 0.00454 1.01570 26 C 2 dxy Ryd( 3d) 0.00029 2.11508 27 C 2 dxz Ryd( 3d) 0.00065 2.14748 28 C 2 dyz Ryd( 3d) 0.00097 2.76988 29 C 2 dx2y2 Ryd( 3d) 0.00044 2.56093 30 C 2 dz2 Ryd( 3d) 0.00046 2.64600 31 C 3 S Cor( 1S) 1.99901 -9.79378 32 C 3 S Val( 2S) 1.04970 0.00472 33 C 3 S Ryd( 3S) 0.00099 1.34731 34 C 3 S Ryd( 4S) 0.00002 4.55847 35 C 3 px Val( 2p) 1.09407 0.11695 36 C 3 px Ryd( 3p) 0.00077 0.85683 37 C 3 py Val( 2p) 1.28830 0.13835 38 C 3 py Ryd( 3p) 0.00476 1.33873 39 C 3 pz Val( 2p) 1.14506 0.16500 40 C 3 pz Ryd( 3p) 0.00336 1.00761 41 C 3 dxy Ryd( 3d) 0.00006 2.13397 42 C 3 dxz Ryd( 3d) 0.00039 2.16637 43 C 3 dyz Ryd( 3d) 0.00038 2.68979 44 C 3 dx2y2 Ryd( 3d) 0.00046 2.58964 45 C 3 dz2 Ryd( 3d) 0.00060 2.69296 46 C 4 S Cor( 1S) 1.99901 -9.79378 47 C 4 S Val( 2S) 1.04970 0.00472 48 C 4 S Ryd( 3S) 0.00099 1.34731 49 C 4 S Ryd( 4S) 0.00002 4.55847 50 C 4 px Val( 2p) 1.09407 0.11695 51 C 4 px Ryd( 3p) 0.00077 0.85683 52 C 4 py Val( 2p) 1.28830 0.13835 53 C 4 py Ryd( 3p) 0.00476 1.33873 54 C 4 pz Val( 2p) 1.14506 0.16500 55 C 4 pz Ryd( 3p) 0.00336 1.00761 56 C 4 dxy Ryd( 3d) 0.00006 2.13397 57 C 4 dxz Ryd( 3d) 0.00039 2.16637 58 C 4 dyz Ryd( 3d) 0.00038 2.68979 59 C 4 dx2y2 Ryd( 3d) 0.00046 2.58964 60 C 4 dz2 Ryd( 3d) 0.00060 2.69296 61 C 5 S Cor( 1S) 1.99910 -9.83439 62 C 5 S Val( 2S) 0.94988 0.04272 63 C 5 S Ryd( 3S) 0.00058 1.38003 64 C 5 S Ryd( 4S) 0.00004 4.23508 65 C 5 px Val( 2p) 1.04150 0.10334 66 C 5 px Ryd( 3p) 0.00091 0.81630 67 C 5 py Val( 2p) 1.12952 0.16050 68 C 5 py Ryd( 3p) 0.00524 1.14787 69 C 5 pz Val( 2p) 1.11629 0.16483 70 C 5 pz Ryd( 3p) 0.00454 1.01570 71 C 5 dxy Ryd( 3d) 0.00029 2.11508 72 C 5 dxz Ryd( 3d) 0.00065 2.14748 73 C 5 dyz Ryd( 3d) 0.00097 2.76988 74 C 5 dx2y2 Ryd( 3d) 0.00044 2.56093 75 C 5 dz2 Ryd( 3d) 0.00046 2.64600 76 H 6 S Val( 1S) 0.81236 0.24690 77 H 6 S Ryd( 2S) 0.00131 0.75060 78 H 6 px Ryd( 2p) 0.00021 2.41601 79 H 6 py Ryd( 2p) 0.00008 2.71338 80 H 6 pz Ryd( 2p) 0.00040 3.19820 81 H 7 S Val( 1S) 0.81831 0.24465 82 H 7 S Ryd( 2S) 0.00197 0.76077 83 H 7 px Ryd( 2p) 0.00017 2.41161 84 H 7 py Ryd( 2p) 0.00033 3.04798 85 H 7 pz Ryd( 2p) 0.00017 2.85350 86 H 8 S Val( 1S) 0.81402 0.26572 87 H 8 S Ryd( 2S) 0.00143 0.79856 88 H 8 px Ryd( 2p) 0.00019 2.42936 89 H 8 py Ryd( 2p) 0.00037 3.11515 90 H 8 pz Ryd( 2p) 0.00020 2.75384 91 H 9 S Val( 1S) 1.09588 0.20764 92 H 9 S Ryd( 2S) 0.00012 0.93807 93 H 9 px Ryd( 2p) 0.00004 2.43484 94 H 9 py Ryd( 2p) 0.00001 2.60792 95 H 9 pz Ryd( 2p) 0.00037 3.12613 96 H 10 S Val( 1S) 0.81402 0.26572 97 H 10 S Ryd( 2S) 0.00143 0.79856 98 H 10 px Ryd( 2p) 0.00019 2.42936 99 H 10 py Ryd( 2p) 0.00037 3.11515 100 H 10 pz Ryd( 2p) 0.00020 2.75384 101 H 11 S Val( 1S) 0.81831 0.24465 102 H 11 S Ryd( 2S) 0.00197 0.76077 103 H 11 px Ryd( 2p) 0.00017 2.41161 104 H 11 py Ryd( 2p) 0.00033 3.04798 105 H 11 pz Ryd( 2p) 0.00017 2.85350 106 B 12 S Cor( 1S) 1.99906 -6.36909 107 B 12 S Val( 2S) 0.67823 0.28732 108 B 12 S Ryd( 3S) 0.00040 1.21320 109 B 12 S Ryd( 4S) 0.00020 3.13875 110 B 12 px Val( 2p) 0.57076 0.23032 111 B 12 px Ryd( 3p) 0.00183 0.68193 112 B 12 py Val( 2p) 0.69919 0.36618 113 B 12 py Ryd( 3p) 0.00376 0.66669 114 B 12 pz Val( 2p) 0.83958 0.39682 115 B 12 pz Ryd( 3p) 0.00308 0.81564 116 B 12 dxy Ryd( 3d) 0.00022 1.75832 117 B 12 dxz Ryd( 3d) 0.00026 1.72028 118 B 12 dyz Ryd( 3d) 0.00082 2.22959 119 B 12 dx2y2 Ryd( 3d) 0.00036 2.08260 120 B 12 dz2 Ryd( 3d) 0.00067 2.32049 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.33986 1.99907 4.32695 0.01383 6.33986 C 2 -0.25042 1.99910 4.23720 0.01412 6.25042 C 3 -0.58792 1.99901 4.57712 0.01178 6.58792 C 4 -0.58792 1.99901 4.57712 0.01178 6.58792 C 5 -0.25042 1.99910 4.23720 0.01412 6.25042 H 6 0.18565 0.00000 0.81236 0.00199 0.81435 H 7 0.17906 0.00000 0.81831 0.00262 0.82094 H 8 0.18380 0.00000 0.81402 0.00218 0.81620 H 9 -0.09641 0.00000 1.09588 0.00054 1.09641 H 10 0.18380 0.00000 0.81402 0.00218 0.81620 H 11 0.17906 0.00000 0.81831 0.00262 0.82094 B 12 0.20159 1.99906 2.78776 0.01160 4.79841 ======================================================================= * Total * -1.00000 11.99436 29.91626 0.08939 42.00000 Natural Population -------------------------------------------------------- Core 11.99436 ( 99.9530% of 12) Valence 29.91626 ( 99.7209% 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( 0.95)2p( 3.38)3p( 0.01) C 2 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 3 [core]2S( 1.05)2p( 3.53)3p( 0.01) C 4 [core]2S( 1.05)2p( 3.53)3p( 0.01) C 5 [core]2S( 0.95)2p( 3.29)3p( 0.01) H 6 1S( 0.81) H 7 1S( 0.82) H 8 1S( 0.81) H 9 1S( 1.10) H 10 1S( 0.81) H 11 1S( 0.82) 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 39.10593 2.89407 6 12 0 3 3 3 0.49 2(2) 1.90 39.10593 2.89407 6 12 0 3 3 3 0.49 3(1) 1.80 39.10593 2.89407 6 12 0 3 3 3 0.49 4(2) 1.80 39.10593 2.89407 6 12 0 3 3 3 0.49 5(1) 1.70 40.37188 1.62812 6 14 0 1 1 3 0.49 6(2) 1.70 40.45427 1.54573 6 14 0 1 1 3 0.40 7(3) 1.70 40.37188 1.62812 6 14 0 1 1 3 0.49 8(4) 1.70 40.37188 1.62812 6 14 0 1 1 3 0.49 9(5) 1.70 40.45427 1.54573 6 14 0 1 1 3 0.40 10(1) 1.60 40.45427 1.54573 6 14 0 1 1 3 0.40 11(2) 1.60 40.37188 1.62812 6 14 0 1 1 3 0.49 12(3) 1.60 40.37188 1.62812 6 14 0 1 1 3 0.49 13(4) 1.60 40.45427 1.54573 6 14 0 1 1 3 0.40 14(1) 1.50 40.45427 1.54573 6 14 0 1 1 3 0.40 15(2) 1.50 40.37188 1.62812 6 14 0 1 1 3 0.49 16(3) 1.50 40.37188 1.62812 6 14 0 1 1 3 0.49 17(4) 1.50 40.45427 1.54573 6 14 0 1 1 3 0.40 18(1) 1.70 40.45427 1.54573 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 28.45989 ( 94.866% of 30) ================== ============================ Total Lewis 40.45427 ( 96.320% of 42) ----------------------------------------------------- Valence non-Lewis 1.48653 ( 3.539% of 42) Rydberg non-Lewis 0.05921 ( 0.141% of 42) ================== ============================ Total non-Lewis 1.54573 ( 3.680% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97971) BD ( 1) C 1 - C 2 ( 50.04%) 0.7074* C 1 s( 35.87%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.0000 0.0000 0.7062 0.0327 -0.3754 0.0141 0.0000 0.0000 -0.0137 -0.0131 -0.0014 ( 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 0.0000 0.0000 -0.6875 -0.0034 0.4135 0.0324 0.0000 0.0000 -0.0146 -0.0133 -0.0016 2. (1.97971) BD ( 1) C 1 - C 5 ( 50.04%) 0.7074* C 1 s( 35.87%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.0000 0.0000 -0.7062 -0.0327 -0.3754 0.0141 0.0000 0.0000 0.0137 -0.0131 -0.0014 ( 49.96%) 0.7068* C 5 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0001 0.5958 -0.0075 0.0006 0.0000 0.0000 0.6875 0.0034 0.4135 0.0324 0.0000 0.0000 0.0146 -0.0133 -0.0016 3. (1.98508) BD ( 1) C 1 - H 6 ( 59.44%) 0.7710* C 1 s( 28.23%)p 2.54( 71.73%)d 0.00( 0.04%) -0.0004 0.5311 0.0116 -0.0020 0.0000 0.0000 0.0000 0.0000 0.8469 -0.0076 0.0000 0.0000 0.0000 -0.0006 0.0210 ( 40.56%) 0.6369* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 0.0000 0.0000 -0.0217 4. (1.98271) BD ( 1) C 2 - C 3 ( 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 0.0000 0.0000 0.0573 0.0311 -0.7869 -0.0165 0.0000 0.0000 -0.0020 -0.0010 0.0179 ( 49.23%) 0.7017* C 3 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5697 -0.0200 0.0010 0.0000 0.0000 -0.0025 0.0269 0.8201 0.0353 0.0000 0.0000 0.0006 -0.0020 0.0212 5. (1.76866) BD ( 2) C 2 - C 3 ( 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 0.9996 -0.0213 0.0000 0.0000 0.0000 0.0000 -0.0031 -0.0171 0.0000 0.0000 0.0000 ( 51.87%) 0.7202* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0185 0.0000 0.0000 0.0000 6. (1.98570) BD ( 1) C 2 - H 7 ( 59.32%) 0.7702* C 2 s( 26.88%)p 2.72( 73.07%)d 0.00( 0.05%) -0.0003 0.5183 0.0133 -0.0012 0.0000 0.0000 0.7228 -0.0089 0.4562 -0.0100 0.0000 0.0000 0.0177 -0.0131 -0.0005 ( 40.68%) 0.6378* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0000 -0.0187 -0.0116 7. (1.98419) BD ( 1) C 3 - H 8 ( 59.41%) 0.7708* C 3 s( 25.38%)p 2.94( 74.57%)d 0.00( 0.05%) 0.0003 -0.5038 0.0050 0.0025 0.0000 0.0000 -0.7906 0.0003 0.3471 0.0088 0.0000 0.0000 0.0111 0.0178 0.0070 ( 40.59%) 0.6371* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0000 0.0192 -0.0100 8. (1.96995) BD ( 1) C 3 - B 12 ( 66.70%) 0.8167* C 3 s( 42.04%)p 1.38( 57.95%)d 0.00( 0.01%) 0.0000 -0.6482 -0.0158 -0.0012 0.0000 0.0000 0.6116 -0.0293 0.4523 0.0090 0.0000 0.0000 -0.0059 0.0070 0.0007 ( 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 0.0000 0.0000 -0.7056 -0.0393 -0.4070 0.0096 0.0000 0.0000 -0.0230 0.0156 0.0005 9. (1.98271) BD ( 1) C 4 - C 5 ( 49.23%) 0.7017* C 4 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5697 -0.0200 0.0010 0.0000 0.0000 0.0025 -0.0269 0.8201 0.0353 0.0000 0.0000 -0.0006 -0.0020 0.0212 ( 50.77%) 0.7125* C 5 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 0.0000 0.0000 -0.0573 -0.0311 -0.7869 -0.0165 0.0000 0.0000 0.0020 -0.0010 0.0179 10. (1.76866) 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 0.9998 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0016 0.0185 0.0000 0.0000 0.0000 ( 48.13%) 0.6938* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 0.0000 0.0000 0.0000 0.0031 -0.0171 0.0000 0.0000 0.0000 11. (1.98419) BD ( 1) C 4 - H 10 ( 59.41%) 0.7708* C 4 s( 25.38%)p 2.94( 74.57%)d 0.00( 0.05%) 0.0003 -0.5038 0.0050 0.0025 0.0000 0.0000 0.7906 -0.0003 0.3471 0.0088 0.0000 0.0000 -0.0111 0.0178 0.0070 ( 40.59%) 0.6371* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0000 -0.0192 -0.0100 12. (1.96995) BD ( 1) C 4 - B 12 ( 66.70%) 0.8167* C 4 s( 42.04%)p 1.38( 57.95%)d 0.00( 0.01%) 0.0000 0.6482 0.0158 0.0012 0.0000 0.0000 0.6116 -0.0293 -0.4523 -0.0090 0.0000 0.0000 -0.0059 -0.0070 -0.0007 ( 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 0.0000 0.0000 -0.7056 -0.0393 0.4070 -0.0096 0.0000 0.0000 -0.0230 -0.0156 -0.0005 13. (1.98570) BD ( 1) C 5 - H 11 ( 59.32%) 0.7702* C 5 s( 26.88%)p 2.72( 73.07%)d 0.00( 0.05%) 0.0003 -0.5183 -0.0133 0.0012 0.0000 0.0000 0.7228 -0.0089 -0.4562 0.0100 0.0000 0.0000 0.0177 0.0131 0.0005 ( 40.68%) 0.6378* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0000 -0.0187 0.0116 14. (1.98603) BD ( 1) H 9 - B 12 ( 55.09%) 0.7422* H 9 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0000 0.0000 0.0180 ( 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 0.0000 0.0000 0.0000 0.0000 -0.8172 0.0017 0.0000 0.0000 0.0000 0.0016 0.0237 15. (1.99908) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 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 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99902) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99902) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99910) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 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 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.14692) LP ( 1) C 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0282 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.0000 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 0.9984 -0.0535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 0.0000 0.0000 0.0000 23. (0.00435) RY*( 1) C 1 s( 0.02%)p99.99( 93.02%)d99.99( 6.96%) 0.0000 0.0118 -0.0034 0.0032 0.0000 0.0000 0.0000 0.0000 -0.0219 -0.9642 0.0000 0.0000 0.0000 0.1017 0.2435 24. (0.00250) RY*( 2) C 1 s( 0.00%)p 1.00( 97.78%)d 0.02( 2.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0429 0.9879 0.0000 0.0000 0.0000 0.0000 0.1489 0.0000 0.0000 25. (0.00126) RY*( 3) C 1 s( 0.00%)p 1.00( 93.94%)d 0.06( 6.06%) 0.0000 0.0000 0.0000 0.0000 0.0252 0.9689 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2461 0.0000 0.0000 0.0000 26. (0.00052) RY*( 4) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 27. (0.00036) RY*( 5) C 1 s( 98.76%)p 0.00( 0.09%)d 0.01( 1.15%) 0.0000 0.0014 0.9864 0.1204 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0260 0.0000 0.0000 0.0000 0.0216 0.1049 28. (0.00012) RY*( 6) C 1 s( 0.00%)p 1.00( 2.25%)d43.37( 97.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 -0.1478 0.0000 0.0000 0.0000 0.0000 0.9887 0.0000 0.0000 29. (0.00005) RY*( 7) C 1 s( 58.35%)p 0.00( 0.07%)d 0.71( 41.58%) 30. (0.00001) RY*( 8) C 1 s( 40.01%)p 0.02( 0.62%)d 1.48( 59.38%) 31. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 6.06%)d15.49( 93.94%) 32. (0.00001) RY*(10) C 1 s( 2.90%)p 2.15( 6.25%)d31.30( 90.85%) 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 0.0000 0.0000 -0.0190 -0.8880 -0.0213 -0.3602 0.0000 0.0000 0.2692 -0.0750 -0.0501 34. (0.00313) RY*( 2) C 2 s( 0.18%)p99.99( 97.82%)d11.39( 2.00%) 0.0000 0.0010 0.0408 -0.0099 0.0000 0.0000 0.0252 -0.3687 -0.0292 0.9170 0.0000 0.0000 0.0510 0.0681 0.1131 35. (0.00097) RY*( 3) C 2 s( 0.00%)p 1.00( 2.42%)d40.25( 97.58%) 0.0000 0.0000 0.0000 0.0000 0.0165 0.1548 0.0000 0.0000 0.0000 0.0000 -0.4821 0.8622 0.0000 0.0000 0.0000 36. (0.00045) RY*( 4) C 2 s( 0.00%)p 1.00( 87.20%)d 0.15( 12.80%) 0.0000 0.0000 0.0000 0.0000 0.0144 0.9337 0.0000 0.0000 0.0000 0.0000 -0.2134 -0.2872 0.0000 0.0000 0.0000 37. (0.00030) RY*( 5) C 2 s( 86.25%)p 0.01( 1.02%)d 0.15( 12.73%) 0.0000 0.0021 0.9225 0.1071 0.0000 0.0000 -0.0215 0.0862 -0.0025 -0.0481 0.0000 0.0000 0.3038 0.1233 0.1407 38. (0.00013) RY*( 6) C 2 s( 11.10%)p 0.19( 2.09%)d 7.82( 86.82%) 0.0000 0.0035 0.3304 0.0424 0.0000 0.0000 0.0101 -0.1204 -0.0206 0.0765 0.0000 0.0000 -0.5103 -0.3308 -0.7060 39. (0.00005) RY*( 7) C 2 s( 64.80%)p 0.00( 0.02%)d 0.54( 35.19%) 40. (0.00001) RY*( 8) C 2 s( 7.09%)p 0.88( 6.22%)d12.22( 86.68%) 41. (0.00001) RY*( 9) C 2 s( 30.58%)p 0.03( 1.02%)d 2.24( 68.40%) 42. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 10.41%)d 8.61( 89.59%) 43. (0.00345) RY*( 1) C 3 s( 0.48%)p99.99( 94.04%)d11.35( 5.48%) 0.0000 -0.0331 0.0610 0.0030 0.0000 0.0000 0.0221 0.9659 -0.0123 0.0829 0.0000 0.0000 0.2205 0.0524 0.0587 44. (0.00206) RY*( 2) C 3 s( 1.82%)p52.28( 95.28%)d 1.59( 2.90%) 0.0000 0.0086 0.1313 -0.0302 0.0000 0.0000 0.0033 0.0496 0.0342 -0.9742 0.0000 0.0000 0.0598 0.0843 0.1354 45. (0.00089) RY*( 3) C 3 s( 0.00%)p 1.00( 70.05%)d 0.43( 29.95%) 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8369 0.0000 0.0000 0.0000 0.0000 0.1121 0.5357 0.0000 0.0000 0.0000 46. (0.00017) RY*( 4) C 3 s( 88.53%)p 0.01( 0.64%)d 0.12( 10.83%) 0.0000 0.0008 0.9310 -0.1361 0.0000 0.0000 0.0072 -0.0037 0.0234 0.0762 0.0000 0.0000 -0.1678 -0.2190 -0.1794 47. (0.00006) RY*( 5) C 3 s( 0.00%)p 1.00( 15.97%)d 5.26( 84.03%) 48. (0.00006) RY*( 6) C 3 s( 1.03%)p 1.45( 1.50%)d94.34( 97.46%) 49. (0.00001) RY*( 7) C 3 s( 3.51%)p 0.32( 1.14%)d27.18( 95.36%) 50. (0.00001) RY*( 8) C 3 s( 4.95%)p 1.49( 7.38%)d17.73( 87.68%) 51. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 14.02%)d 6.13( 85.98%) 52. (0.00001) RY*(10) C 3 s( 99.77%)p 0.00( 0.04%)d 0.00( 0.19%) 53. (0.00345) RY*( 1) C 4 s( 0.48%)p99.99( 94.04%)d11.35( 5.48%) 0.0000 -0.0331 0.0610 0.0030 0.0000 0.0000 -0.0221 -0.9659 -0.0123 0.0829 0.0000 0.0000 -0.2205 0.0524 0.0587 54. (0.00206) RY*( 2) C 4 s( 1.82%)p52.28( 95.28%)d 1.59( 2.90%) 0.0000 0.0086 0.1313 -0.0302 0.0000 0.0000 -0.0033 -0.0496 0.0342 -0.9742 0.0000 0.0000 -0.0598 0.0843 0.1354 55. (0.00089) RY*( 3) C 4 s( 0.00%)p 1.00( 70.05%)d 0.43( 29.95%) 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8369 0.0000 0.0000 0.0000 0.0000 -0.1121 0.5357 0.0000 0.0000 0.0000 56. (0.00017) RY*( 4) C 4 s( 88.53%)p 0.01( 0.64%)d 0.12( 10.83%) 0.0000 0.0008 0.9310 -0.1361 0.0000 0.0000 -0.0072 0.0037 0.0234 0.0762 0.0000 0.0000 0.1678 -0.2190 -0.1794 57. (0.00006) RY*( 5) C 4 s( 0.00%)p 1.00( 15.97%)d 5.26( 84.03%) 58. (0.00006) RY*( 6) C 4 s( 1.03%)p 1.45( 1.50%)d94.34( 97.46%) 59. (0.00001) RY*( 7) C 4 s( 3.51%)p 0.32( 1.14%)d27.18( 95.36%) 60. (0.00001) RY*( 8) C 4 s( 4.95%)p 1.49( 7.38%)d17.73( 87.68%) 61. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 14.02%)d 6.13( 85.98%) 62. (0.00001) RY*(10) C 4 s( 99.77%)p 0.00( 0.04%)d 0.00( 0.19%) 63. (0.00520) RY*( 1) C 5 s( 0.02%)p99.99( 91.92%)d99.99( 8.06%) 0.0000 0.0121 -0.0064 -0.0078 0.0000 0.0000 0.0190 0.8880 -0.0213 -0.3602 0.0000 0.0000 -0.2692 -0.0750 -0.0501 64. (0.00313) RY*( 2) C 5 s( 0.18%)p99.99( 97.82%)d11.39( 2.00%) 0.0000 0.0010 0.0408 -0.0099 0.0000 0.0000 -0.0252 0.3687 -0.0292 0.9170 0.0000 0.0000 -0.0510 0.0681 0.1131 65. (0.00097) RY*( 3) C 5 s( 0.00%)p 1.00( 2.42%)d40.25( 97.58%) 0.0000 0.0000 0.0000 0.0000 0.0165 0.1548 0.0000 0.0000 0.0000 0.0000 0.4821 0.8622 0.0000 0.0000 0.0000 66. (0.00045) RY*( 4) C 5 s( 0.00%)p 1.00( 87.20%)d 0.15( 12.80%) 0.0000 0.0000 0.0000 0.0000 0.0144 0.9337 0.0000 0.0000 0.0000 0.0000 0.2134 -0.2872 0.0000 0.0000 0.0000 67. (0.00030) RY*( 5) C 5 s( 86.25%)p 0.01( 1.02%)d 0.15( 12.73%) 0.0000 0.0021 0.9225 0.1071 0.0000 0.0000 0.0215 -0.0862 -0.0025 -0.0481 0.0000 0.0000 -0.3038 0.1233 0.1407 68. (0.00013) RY*( 6) C 5 s( 11.10%)p 0.19( 2.09%)d 7.82( 86.82%) 0.0000 0.0035 0.3304 0.0424 0.0000 0.0000 -0.0101 0.1204 -0.0206 0.0765 0.0000 0.0000 0.5103 -0.3308 -0.7060 69. (0.00005) RY*( 7) C 5 s( 64.80%)p 0.00( 0.02%)d 0.54( 35.19%) 70. (0.00001) RY*( 8) C 5 s( 7.09%)p 0.88( 6.22%)d12.22( 86.68%) 71. (0.00001) RY*( 9) C 5 s( 30.58%)p 0.03( 1.02%)d 2.24( 68.40%) 72. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 10.41%)d 8.61( 89.59%) 73. (0.00131) RY*( 1) H 6 s( 99.96%)p 0.00( 0.04%) -0.0015 0.9998 0.0000 0.0000 -0.0207 74. (0.00021) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 75. (0.00008) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 76. (0.00001) RY*( 4) H 6 s( 0.09%)p99.99( 99.91%) 77. (0.00197) RY*( 1) H 7 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0000 -0.0038 -0.0144 78. (0.00017) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 79. (0.00007) RY*( 3) H 7 s( 0.01%)p 1.00( 99.99%) 80. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 81. (0.00144) RY*( 1) H 8 s( 99.28%)p 0.01( 0.72%) -0.0017 0.9964 0.0000 -0.0790 -0.0314 82. (0.00019) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 83. (0.00016) RY*( 3) H 8 s( 0.43%)p99.99( 99.57%) 0.0006 0.0659 0.0000 0.4856 0.8717 84. (0.00001) RY*( 4) H 8 s( 0.33%)p99.99( 99.67%) 85. (0.00012) RY*( 1) H 9 s( 99.91%)p 0.00( 0.09%) -0.0007 0.9995 0.0000 0.0000 0.0306 86. (0.00004) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 87. (0.00001) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 88. (0.00001) RY*( 4) H 9 s( 0.13%)p99.99( 99.87%) 89. (0.00144) RY*( 1) H 10 s( 99.28%)p 0.01( 0.72%) -0.0017 0.9964 0.0000 0.0790 -0.0314 90. (0.00019) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 91. (0.00016) RY*( 3) H 10 s( 0.43%)p99.99( 99.57%) 0.0006 0.0659 0.0000 -0.4856 0.8717 92. (0.00001) RY*( 4) H 10 s( 0.33%)p99.99( 99.67%) 93. (0.00197) RY*( 1) H 11 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0000 0.0038 -0.0144 94. (0.00017) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 95. (0.00007) RY*( 3) H 11 s( 0.01%)p 1.00( 99.99%) 96. (0.00001) RY*( 4) H 11 s( 0.06%)p99.99( 99.94%) 97. (0.00331) RY*( 1) B 12 s( 3.33%)p27.23( 90.56%)d 1.84( 6.11%) 0.0000 -0.0078 0.1735 0.0557 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.9515 0.0000 0.0000 0.0000 -0.0897 -0.2304 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 0.0000 0.0000 -0.0536 0.9968 0.0000 0.0000 0.0000 0.0000 -0.0598 0.0000 0.0000 99. (0.00025) RY*( 3) B 12 s( 93.40%)p 0.02( 1.65%)d 0.05( 4.95%) 0.0000 0.0027 0.9119 0.3198 0.0000 0.0000 0.0000 0.0000 0.0133 0.1278 0.0000 0.0000 0.0000 0.1149 0.1907 100. (0.00022) RY*( 4) B 12 s( 0.00%)p 1.00( 85.75%)d 0.17( 14.25%) 0.0000 0.0000 0.0000 0.0000 0.0420 0.9251 0.0000 0.0000 0.0000 0.0000 0.0000 0.3775 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 -0.3189 0.9164 0.0000 0.0000 0.0000 0.0000 -0.0113 0.0103 0.0000 0.0000 0.0000 0.1984 -0.1375 103. (0.00008) RY*( 7) B 12 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 104. (0.00001) RY*( 8) B 12 s( 4.90%)p 0.25( 1.24%)d19.16( 93.86%) 105. (0.00001) RY*( 9) B 12 s( 4.27%)p 1.54( 6.59%)d20.90( 89.14%) 106. (0.00000) RY*(10) B 12 s( 0.00%)p 1.00( 14.29%)d 6.00( 85.71%) 107. (0.01837) BD*( 1) C 1 - C 2 ( 49.96%) 0.7068* C 1 s( 35.87%)p 1.79( 64.09%)d 0.00( 0.04%) 0.0001 -0.5989 0.0072 -0.0010 0.0000 0.0000 -0.7062 -0.0327 0.3754 -0.0141 0.0000 0.0000 0.0137 0.0131 0.0014 ( 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 0.0000 0.0000 0.6875 0.0034 -0.4135 -0.0324 0.0000 0.0000 0.0146 0.0133 0.0016 108. (0.01837) BD*( 1) C 1 - C 5 ( 49.96%) 0.7068* C 1 s( 35.87%)p 1.79( 64.09%)d 0.00( 0.04%) 0.0001 -0.5989 0.0072 -0.0010 0.0000 0.0000 0.7062 0.0327 0.3754 -0.0141 0.0000 0.0000 -0.0137 0.0131 0.0014 ( 50.04%) -0.7074* C 5 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) 0.0001 -0.5958 0.0075 -0.0006 0.0000 0.0000 -0.6875 -0.0034 -0.4135 -0.0324 0.0000 0.0000 -0.0146 0.0133 0.0016 109. (0.01272) BD*( 1) C 1 - H 6 ( 40.56%) 0.6369* C 1 s( 28.23%)p 2.54( 71.73%)d 0.00( 0.04%) 0.0004 -0.5311 -0.0116 0.0020 0.0000 0.0000 0.0000 0.0000 -0.8469 0.0076 0.0000 0.0000 0.0000 0.0006 -0.0210 ( 59.44%) -0.7710* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 0.0000 0.0000 0.0217 110. (0.01822) BD*( 1) C 2 - C 3 ( 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 0.0000 0.0000 -0.0573 -0.0311 0.7869 0.0165 0.0000 0.0000 0.0020 0.0010 -0.0179 ( 50.77%) -0.7125* C 3 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 -0.5697 0.0200 -0.0010 0.0000 0.0000 0.0025 -0.0269 -0.8201 -0.0353 0.0000 0.0000 -0.0006 0.0020 -0.0212 111. (0.36762) BD*( 2) C 2 - C 3 ( 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 0.9996 -0.0213 0.0000 0.0000 0.0000 0.0000 -0.0031 -0.0171 0.0000 0.0000 0.0000 ( 48.13%) -0.6938* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0185 0.0000 0.0000 0.0000 112. (0.01839) BD*( 1) C 2 - H 7 ( 40.68%) 0.6378* C 2 s( 26.88%)p 2.72( 73.07%)d 0.00( 0.05%) 0.0003 -0.5183 -0.0133 0.0012 0.0000 0.0000 -0.7228 0.0089 -0.4562 0.0100 0.0000 0.0000 -0.0177 0.0131 0.0005 ( 59.32%) -0.7702* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0000 0.0187 0.0116 113. (0.01522) BD*( 1) C 3 - H 8 ( 40.59%) 0.6371* C 3 s( 25.38%)p 2.94( 74.57%)d 0.00( 0.05%) -0.0003 0.5038 -0.0050 -0.0025 0.0000 0.0000 0.7906 -0.0003 -0.3471 -0.0088 0.0000 0.0000 -0.0111 -0.0178 -0.0070 ( 59.41%) -0.7708* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0000 -0.0192 0.0100 114. (0.01032) BD*( 1) C 3 - B 12 ( 33.30%) 0.5771* C 3 s( 42.04%)p 1.38( 57.95%)d 0.00( 0.01%) 0.0000 0.6482 0.0158 0.0012 0.0000 0.0000 -0.6116 0.0293 -0.4523 -0.0090 0.0000 0.0000 0.0059 -0.0070 -0.0007 ( 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 0.0000 0.0000 0.7056 0.0393 0.4070 -0.0096 0.0000 0.0000 0.0230 -0.0156 -0.0005 115. (0.01822) BD*( 1) C 4 - C 5 ( 50.77%) 0.7125* C 4 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5697 -0.0200 0.0010 0.0000 0.0000 0.0025 -0.0269 0.8201 0.0353 0.0000 0.0000 -0.0006 -0.0020 0.0212 ( 49.23%) -0.7017* C 5 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 0.0000 0.0000 -0.0573 -0.0311 -0.7869 -0.0165 0.0000 0.0000 0.0020 -0.0010 0.0179 116. (0.36762) BD*( 2) C 4 - C 5 ( 48.13%) 0.6938* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0054 0.0000 0.0000 0.0000 0.0000 -0.0016 -0.0185 0.0000 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 -0.9996 0.0213 0.0000 0.0000 0.0000 0.0000 -0.0031 0.0171 0.0000 0.0000 0.0000 117. (0.01522) BD*( 1) C 4 - H 10 ( 40.59%) 0.6371* C 4 s( 25.38%)p 2.94( 74.57%)d 0.00( 0.05%) -0.0003 0.5038 -0.0050 -0.0025 0.0000 0.0000 -0.7906 0.0003 -0.3471 -0.0088 0.0000 0.0000 0.0111 -0.0178 -0.0070 ( 59.41%) -0.7708* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0000 0.0192 0.0100 118. (0.01032) BD*( 1) C 4 - B 12 ( 33.30%) 0.5771* C 4 s( 42.04%)p 1.38( 57.95%)d 0.00( 0.01%) 0.0000 -0.6482 -0.0158 -0.0012 0.0000 0.0000 -0.6116 0.0293 0.4523 0.0090 0.0000 0.0000 0.0059 0.0070 0.0007 ( 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 0.0000 0.0000 0.7056 0.0393 -0.4070 0.0096 0.0000 0.0000 0.0230 0.0156 0.0005 119. (0.01839) BD*( 1) C 5 - H 11 ( 40.68%) 0.6378* C 5 s( 26.88%)p 2.72( 73.07%)d 0.00( 0.05%) -0.0003 0.5183 0.0133 -0.0012 0.0000 0.0000 -0.7228 0.0089 0.4562 -0.0100 0.0000 0.0000 -0.0177 -0.0131 -0.0005 ( 59.32%) -0.7702* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0000 0.0187 -0.0116 120. (0.00491) BD*( 1) H 9 - B 12 ( 44.91%) 0.6702* H 9 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0001 0.0000 0.0000 -0.0180 ( 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 0.0000 0.0000 0.0000 0.0000 0.8172 -0.0017 0.0000 0.0000 0.0000 -0.0016 -0.0237 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 2 119.8 90.0 116.1 90.0 3.7 57.2 270.0 3.1 2. BD ( 1) C 1 - C 5 119.8 270.0 116.1 270.0 3.7 57.2 90.0 3.1 4. BD ( 1) C 2 - C 3 177.6 90.0 173.7 90.0 3.9 1.6 90.0 4.0 5. BD ( 2) C 2 - C 3 177.6 90.0 90.0 0.0 90.0 90.0 0.0 90.0 8. BD ( 1) C 3 - B 12 122.4 270.0 128.4 270.0 5.9 61.9 90.0 4.4 9. BD ( 1) C 4 - C 5 2.4 90.0 1.6 270.0 4.0 173.7 270.0 3.9 10. BD ( 2) C 4 - C 5 2.4 90.0 90.0 0.0 90.0 90.0 0.0 90.0 12. BD ( 1) C 4 - B 12 122.4 90.0 128.4 90.0 5.9 61.9 270.0 4.4 21. LP ( 1) C 1 -- -- 90.0 0.0 -- -- -- -- 22. LP*( 1) B 12 -- -- 90.0 0.0 -- -- -- -- 111. BD*( 2) C 2 - C 3 177.6 90.0 90.0 0.0 90.0 90.0 0.0 90.0 116. BD*( 2) C 4 - C 5 2.4 90.0 90.0 0.0 90.0 90.0 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 1.40 1.94 0.047 1. BD ( 1) C 1 - C 2 / 64. RY*( 2) C 5 1.77 1.40 0.045 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 1 - C 5 2.89 1.25 0.054 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 6 1.18 1.12 0.032 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 3.20 1.27 0.057 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 7 0.88 1.11 0.028 1. BD ( 1) C 1 - C 2 /113. BD*( 1) C 3 - H 8 1.97 1.13 0.042 1. BD ( 1) C 1 - C 2 /119. BD*( 1) C 5 - H 11 2.23 1.11 0.044 2. BD ( 1) C 1 - C 5 / 34. RY*( 2) C 2 1.77 1.40 0.045 2. BD ( 1) C 1 - C 5 / 53. RY*( 1) C 4 1.40 1.94 0.047 2. BD ( 1) C 1 - C 5 /107. BD*( 1) C 1 - C 2 2.89 1.25 0.054 2. BD ( 1) C 1 - C 5 /109. BD*( 1) C 1 - H 6 1.18 1.12 0.032 2. BD ( 1) C 1 - C 5 /112. BD*( 1) C 2 - H 7 2.23 1.11 0.044 2. BD ( 1) C 1 - C 5 /115. BD*( 1) C 4 - C 5 3.20 1.27 0.057 2. BD ( 1) C 1 - C 5 /117. BD*( 1) C 4 - H 10 1.97 1.13 0.042 2. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - H 11 0.88 1.11 0.028 3. BD ( 1) C 1 - H 6 / 33. RY*( 1) C 2 1.08 1.74 0.039 3. BD ( 1) C 1 - H 6 / 63. RY*( 1) C 5 1.08 1.74 0.039 3. BD ( 1) C 1 - H 6 /107. BD*( 1) C 1 - C 2 0.64 1.10 0.024 3. BD ( 1) C 1 - H 6 /108. BD*( 1) C 1 - C 5 0.64 1.10 0.024 3. BD ( 1) C 1 - H 6 /110. BD*( 1) C 2 - C 3 3.37 1.12 0.055 3. BD ( 1) C 1 - H 6 /115. BD*( 1) C 4 - C 5 3.37 1.12 0.055 4. BD ( 1) C 2 - C 3 / 23. RY*( 1) C 1 0.64 1.92 0.031 4. BD ( 1) C 2 - C 3 / 24. RY*( 2) C 1 1.30 1.38 0.038 4. BD ( 1) C 2 - C 3 / 98. RY*( 2) B 12 0.81 1.11 0.027 4. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - C 2 3.31 1.25 0.057 4. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 6 2.33 1.11 0.045 4. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 1.32 1.11 0.034 4. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - H 8 0.88 1.12 0.028 4. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - B 12 3.47 1.21 0.058 4. BD ( 1) C 2 - C 3 /120. BD*( 1) H 9 - B 12 1.12 1.16 0.032 5. BD ( 2) C 2 - C 3 / 21. LP ( 1) C 1 37.19 0.13 0.083 5. BD ( 2) C 2 - C 3 / 22. LP*( 1) B 12 24.28 0.25 0.077 5. BD ( 2) C 2 - C 3 / 25. RY*( 3) C 1 1.40 0.91 0.034 5. BD ( 2) C 2 - C 3 /100. RY*( 4) B 12 0.87 0.85 0.026 5. BD ( 2) C 2 - C 3 /111. BD*( 2) C 2 - C 3 0.70 0.28 0.013 6. BD ( 1) C 2 - H 7 / 23. RY*( 1) C 1 1.04 1.77 0.038 6. BD ( 1) C 2 - H 7 / 43. RY*( 1) C 3 0.90 1.78 0.036 6. BD ( 1) C 2 - H 7 /108. BD*( 1) C 1 - C 5 3.68 1.09 0.057 6. BD ( 1) C 2 - H 7 /110. BD*( 1) C 2 - C 3 0.61 1.12 0.023 6. BD ( 1) C 2 - H 7 /114. BD*( 1) C 3 - B 12 2.74 1.06 0.048 7. BD ( 1) C 3 - H 8 / 33. RY*( 1) C 2 1.07 1.71 0.038 7. BD ( 1) C 3 - H 8 / 97. RY*( 1) B 12 0.54 1.20 0.023 7. BD ( 1) C 3 - H 8 /107. BD*( 1) C 1 - C 2 4.47 1.07 0.062 7. BD ( 1) C 3 - H 8 /110. BD*( 1) C 2 - C 3 0.51 1.09 0.021 7. BD ( 1) C 3 - H 8 /114. BD*( 1) C 3 - B 12 1.32 1.03 0.033 7. BD ( 1) C 3 - H 8 /118. BD*( 1) C 4 - B 12 0.94 1.03 0.028 8. BD ( 1) C 3 - B 12 / 33. RY*( 1) C 2 1.19 1.74 0.041 8. BD ( 1) C 3 - B 12 / 34. RY*( 2) C 2 1.20 1.25 0.035 8. BD ( 1) C 3 - B 12 / 54. RY*( 2) C 4 0.83 1.39 0.031 8. BD ( 1) C 3 - B 12 / 81. RY*( 1) H 8 0.86 1.15 0.028 8. BD ( 1) C 3 - B 12 /110. BD*( 1) C 2 - C 3 4.66 1.12 0.065 8. BD ( 1) C 3 - B 12 /112. BD*( 1) C 2 - H 7 4.26 0.96 0.057 8. BD ( 1) C 3 - B 12 /113. BD*( 1) C 3 - H 8 1.94 0.98 0.039 8. BD ( 1) C 3 - B 12 /117. BD*( 1) C 4 - H 10 3.12 0.98 0.050 8. BD ( 1) C 3 - B 12 /118. BD*( 1) C 4 - B 12 0.58 1.06 0.022 9. BD ( 1) C 4 - C 5 / 23. RY*( 1) C 1 0.64 1.92 0.031 9. BD ( 1) C 4 - C 5 / 24. RY*( 2) C 1 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 /108. BD*( 1) C 1 - C 5 3.31 1.25 0.057 9. BD ( 1) C 4 - C 5 /109. BD*( 1) C 1 - H 6 2.33 1.11 0.045 9. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 0.88 1.12 0.028 9. BD ( 1) C 4 - C 5 /118. BD*( 1) C 4 - B 12 3.47 1.21 0.058 9. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.32 1.11 0.034 9. BD ( 1) C 4 - C 5 /120. BD*( 1) H 9 - B 12 1.12 1.16 0.032 10. BD ( 2) C 4 - C 5 / 21. LP ( 1) C 1 37.19 0.13 0.083 10. BD ( 2) C 4 - C 5 / 22. LP*( 1) B 12 24.28 0.25 0.077 10. BD ( 2) C 4 - C 5 / 25. RY*( 3) C 1 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 / 63. RY*( 1) C 5 1.07 1.71 0.038 11. BD ( 1) C 4 - H 10 / 97. RY*( 1) B 12 0.54 1.20 0.023 11. BD ( 1) C 4 - H 10 /108. BD*( 1) C 1 - C 5 4.47 1.07 0.062 11. BD ( 1) C 4 - H 10 /114. BD*( 1) C 3 - B 12 0.94 1.03 0.028 11. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.51 1.09 0.021 11. BD ( 1) C 4 - H 10 /118. BD*( 1) C 4 - B 12 1.32 1.03 0.033 12. BD ( 1) C 4 - B 12 / 44. RY*( 2) C 3 0.83 1.39 0.031 12. BD ( 1) C 4 - B 12 / 63. RY*( 1) C 5 1.19 1.74 0.041 12. BD ( 1) C 4 - B 12 / 64. RY*( 2) C 5 1.20 1.25 0.035 12. BD ( 1) C 4 - B 12 / 89. RY*( 1) H 10 0.86 1.15 0.028 12. BD ( 1) C 4 - B 12 /113. BD*( 1) C 3 - H 8 3.12 0.98 0.050 12. BD ( 1) C 4 - B 12 /114. BD*( 1) C 3 - B 12 0.58 1.06 0.022 12. BD ( 1) C 4 - B 12 /115. BD*( 1) C 4 - C 5 4.66 1.12 0.065 12. BD ( 1) C 4 - B 12 /117. BD*( 1) C 4 - H 10 1.94 0.98 0.039 12. BD ( 1) C 4 - B 12 /119. BD*( 1) C 5 - H 11 4.26 0.96 0.057 13. BD ( 1) C 5 - H 11 / 23. RY*( 1) C 1 1.04 1.77 0.038 13. BD ( 1) C 5 - H 11 / 53. RY*( 1) C 4 0.90 1.78 0.036 13. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 2 3.68 1.09 0.057 13. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.61 1.12 0.023 13. BD ( 1) C 5 - H 11 /118. BD*( 1) C 4 - B 12 2.74 1.06 0.048 14. BD ( 1) H 9 - B 12 / 43. RY*( 1) C 3 0.82 1.64 0.033 14. BD ( 1) H 9 - B 12 / 53. RY*( 1) C 4 0.82 1.64 0.033 14. BD ( 1) H 9 - B 12 /110. BD*( 1) C 2 - C 3 2.87 0.97 0.047 14. BD ( 1) H 9 - B 12 /115. BD*( 1) C 4 - C 5 2.87 0.97 0.047 15. CR ( 1) C 1 / 33. RY*( 1) C 2 0.50 11.25 0.067 15. CR ( 1) C 1 / 34. RY*( 2) C 2 1.38 10.76 0.109 15. CR ( 1) C 1 / 37. RY*( 5) C 2 0.62 11.23 0.075 15. CR ( 1) C 1 / 63. RY*( 1) C 5 0.50 11.25 0.067 15. CR ( 1) C 1 / 64. RY*( 2) C 5 1.38 10.76 0.109 15. CR ( 1) C 1 / 67. RY*( 5) C 5 0.62 11.23 0.075 15. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.84 10.63 0.085 15. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 0.66 10.47 0.074 15. CR ( 1) C 1 /115. BD*( 1) C 4 - C 5 0.84 10.63 0.085 15. CR ( 1) C 1 /119. BD*( 1) C 5 - H 11 0.66 10.47 0.074 16. CR ( 1) C 2 / 24. RY*( 2) C 1 1.54 10.75 0.115 16. CR ( 1) C 2 / 44. RY*( 2) C 3 2.08 10.91 0.134 16. CR ( 1) C 2 /108. BD*( 1) C 1 - C 5 0.75 10.62 0.080 16. CR ( 1) C 2 /109. BD*( 1) C 1 - H 6 0.75 10.48 0.079 16. CR ( 1) C 2 /113. BD*( 1) C 3 - H 8 0.55 10.49 0.068 16. CR ( 1) C 2 /114. BD*( 1) C 3 - B 12 1.09 10.58 0.096 17. CR ( 1) C 3 / 34. RY*( 2) C 2 2.01 10.72 0.131 17. CR ( 1) C 3 / 97. RY*( 1) B 12 0.50 10.70 0.066 17. CR ( 1) C 3 / 98. RY*( 2) B 12 1.65 10.44 0.117 17. CR ( 1) C 3 /107. BD*( 1) C 1 - C 2 0.90 10.57 0.087 17. CR ( 1) C 3 /112. BD*( 1) C 2 - H 7 0.87 10.43 0.085 17. CR ( 1) C 3 /114. BD*( 1) C 3 - B 12 0.98 10.54 0.091 18. CR ( 1) C 4 / 64. RY*( 2) C 5 2.01 10.72 0.131 18. CR ( 1) C 4 / 97. RY*( 1) B 12 0.50 10.70 0.066 18. CR ( 1) C 4 / 98. RY*( 2) B 12 1.65 10.44 0.117 18. CR ( 1) C 4 /108. BD*( 1) C 1 - C 5 0.90 10.57 0.087 18. CR ( 1) C 4 /118. BD*( 1) C 4 - B 12 0.98 10.54 0.091 18. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.87 10.43 0.085 19. CR ( 1) C 5 / 24. RY*( 2) C 1 1.54 10.75 0.115 19. CR ( 1) C 5 / 54. RY*( 2) C 4 2.08 10.91 0.134 19. CR ( 1) C 5 /107. BD*( 1) C 1 - C 2 0.75 10.62 0.080 19. CR ( 1) C 5 /109. BD*( 1) C 1 - H 6 0.75 10.48 0.079 19. CR ( 1) C 5 /117. BD*( 1) C 4 - H 10 0.55 10.49 0.068 19. CR ( 1) C 5 /118. BD*( 1) C 4 - B 12 1.09 10.58 0.096 20. CR ( 1) B 12 / 43. RY*( 1) C 3 0.56 7.84 0.059 20. CR ( 1) B 12 / 53. RY*( 1) C 4 0.56 7.84 0.059 20. CR ( 1) B 12 /110. BD*( 1) C 2 - C 3 0.95 7.17 0.074 20. CR ( 1) B 12 /113. BD*( 1) C 3 - H 8 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 /117. BD*( 1) C 4 - H 10 1.27 7.03 0.085 21. LP ( 1) C 1 / 25. RY*( 3) C 1 2.84 0.78 0.056 21. LP ( 1) C 1 / 35. RY*( 3) C 2 1.01 2.03 0.053 21. LP ( 1) C 1 / 36. RY*( 4) C 2 1.33 0.86 0.040 21. LP ( 1) C 1 / 65. RY*( 3) C 5 1.01 2.03 0.053 21. LP ( 1) C 1 / 66. RY*( 4) C 5 1.33 0.86 0.040 21. LP ( 1) C 1 /111. BD*( 2) C 2 - C 3 71.45 0.15 0.106 21. LP ( 1) C 1 /116. BD*( 2) C 4 - C 5 71.45 0.15 0.106 22. LP*( 1) B 12 / 47. RY*( 5) C 3 0.76 1.71 0.060 22. LP*( 1) B 12 / 57. RY*( 5) C 4 0.76 1.71 0.060 22. LP*( 1) B 12 /100. RY*( 4) B 12 3.38 0.60 0.075 22. LP*( 1) B 12 /111. BD*( 2) C 2 - C 3 175.18 0.02 0.086 22. LP*( 1) B 12 /116. BD*( 2) C 4 - C 5 175.18 0.02 0.086 111. BD*( 2) C 2 - C 3 / 36. RY*( 4) C 2 2.42 0.71 0.086 111. BD*( 2) C 2 - C 3 / 45. RY*( 3) C 3 2.00 0.99 0.093 116. BD*( 2) C 4 - C 5 / 55. RY*( 3) C 4 2.00 0.99 0.093 116. BD*( 2) C 4 - C 5 / 66. RY*( 4) C 5 2.42 0.71 0.086 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6B) 1. BD ( 1) C 1 - C 2 1.97971 -0.46964 110(g),108(g),119(v),113(v) 64(v),43(v),109(g),112(g) 2. BD ( 1) C 1 - C 5 1.97971 -0.46964 115(g),107(g),112(v),117(v) 34(v),53(v),109(g),119(g) 3. BD ( 1) C 1 - H 6 1.98508 -0.31746 110(v),115(v),33(v),63(v) 107(g),108(g) 4. BD ( 1) C 2 - C 3 1.98271 -0.46498 114(g),107(g),109(v),112(g) 24(v),120(v),113(g),98(v) 23(v) 5. BD ( 2) C 2 - C 3 1.76866 -0.02908 21(v),22(v),25(v),100(v) 111(g) 6. BD ( 1) C 2 - H 7 1.98570 -0.31414 108(v),114(v),23(v),43(v) 110(g) 7. BD ( 1) C 3 - H 8 1.98419 -0.28847 107(v),114(g),33(v),118(v) 97(v),110(g) 8. BD ( 1) C 3 - B 12 1.96995 -0.31783 110(g),112(v),117(v),113(g) 34(v),33(v),81(v),54(v) 118(g) 9. BD ( 1) C 4 - C 5 1.98271 -0.46498 118(g),108(g),109(v),119(g) 24(v),120(v),117(g),98(v) 23(v) 10. BD ( 2) C 4 - C 5 1.76866 -0.02908 21(v),22(v),25(v),100(v) 116(g) 11. BD ( 1) C 4 - H 10 1.98419 -0.28847 108(v),118(g),63(v),114(v) 97(v),115(g) 12. BD ( 1) C 4 - B 12 1.96995 -0.31783 115(g),119(v),113(v),117(g) 64(v),63(v),89(v),44(v) 114(g) 13. BD ( 1) C 5 - H 11 1.98570 -0.31414 107(v),118(v),23(v),53(v) 115(g) 14. BD ( 1) H 9 - B 12 1.98603 -0.17251 110(v),115(v),43(v),53(v) 15. CR ( 1) C 1 1.99908 -9.82834 34(v),64(v),110(v),115(v) 112(v),119(v),37(v),67(v) 33(v),63(v) 16. CR ( 1) C 2 1.99910 -9.83482 44(v),24(v),114(v),109(v) 108(v),113(v) 17. CR ( 1) C 3 1.99902 -9.79404 34(v),98(v),114(g),107(v) 112(v),97(v) 18. CR ( 1) C 4 1.99902 -9.79404 64(v),98(v),118(g),108(v) 119(v),97(v) 19. CR ( 1) C 5 1.99910 -9.83482 54(v),24(v),118(v),109(v) 107(v),117(v) 20. CR ( 1) B 12 1.99907 -6.36934 113(v),117(v),110(v),115(v) 43(v),53(v) 21. LP ( 1) C 1 1.14692 0.09688 111(v),116(v),25(g),36(v) 66(v),35(v),65(v) 22. LP*( 1) B 12 0.57262 0.22270 111(v),116(v),100(g),47(v) 57(v) 23. RY*( 1) C 1 0.00435 1.45195 24. RY*( 2) C 1 0.00250 0.91425 25. RY*( 3) C 1 0.00126 0.88097 26. RY*( 4) C 1 0.00052 2.15612 27. RY*( 5) C 1 0.00036 1.23256 28. RY*( 6) C 1 0.00012 2.60770 29. RY*( 7) C 1 0.00005 3.75780 30. RY*( 8) C 1 0.00001 3.23559 31. RY*( 9) C 1 0.00000 2.05210 32. RY*( 10) C 1 0.00001 2.59360 33. RY*( 1) C 2 0.00520 1.41808 34. RY*( 2) C 2 0.00313 0.93068 35. RY*( 3) C 2 0.00097 2.12701 36. RY*( 4) C 2 0.00045 0.96054 37. RY*( 5) C 2 0.00030 1.40662 38. RY*( 6) C 2 0.00013 2.44306 39. RY*( 7) C 2 0.00005 3.88130 40. RY*( 8) C 2 0.00001 2.65664 41. RY*( 9) C 2 0.00001 2.99998 42. RY*( 10) C 2 0.00000 1.99311 43. RY*( 1) C 3 0.00345 1.46925 44. RY*( 2) C 3 0.00206 1.07494 45. RY*( 3) C 3 0.00089 1.23541 46. RY*( 4) C 3 0.00017 1.62284 47. RY*( 5) C 3 0.00006 1.93655 48. RY*( 6) C 3 0.00006 2.61651 49. RY*( 7) C 3 0.00001 2.42450 50. RY*( 8) C 3 0.00001 2.53978 51. RY*( 9) C 3 0.00000 1.98519 52. RY*( 10) C 3 0.00001 4.46425 53. RY*( 1) C 4 0.00345 1.46925 54. RY*( 2) C 4 0.00206 1.07494 55. RY*( 3) C 4 0.00089 1.23541 56. RY*( 4) C 4 0.00017 1.62284 57. RY*( 5) C 4 0.00006 1.93655 58. RY*( 6) C 4 0.00006 2.61651 59. RY*( 7) C 4 0.00001 2.42450 60. RY*( 8) C 4 0.00001 2.53978 61. RY*( 9) C 4 0.00000 1.98519 62. RY*( 10) C 4 0.00001 4.46425 63. RY*( 1) C 5 0.00520 1.41808 64. RY*( 2) C 5 0.00313 0.93068 65. RY*( 3) C 5 0.00097 2.12701 66. RY*( 4) C 5 0.00045 0.96054 67. RY*( 5) C 5 0.00030 1.40662 68. RY*( 6) C 5 0.00013 2.44306 69. RY*( 7) C 5 0.00005 3.88130 70. RY*( 8) C 5 0.00001 2.65664 71. RY*( 9) C 5 0.00001 2.99998 72. RY*( 10) C 5 0.00000 1.99311 73. RY*( 1) H 6 0.00131 0.75714 74. RY*( 2) H 6 0.00021 2.41601 75. RY*( 3) H 6 0.00008 2.71338 76. RY*( 4) H 6 0.00001 3.18623 77. RY*( 1) H 7 0.00197 0.76287 78. RY*( 2) H 7 0.00017 2.41161 79. RY*( 3) H 7 0.00007 2.71206 80. RY*( 4) H 7 0.00001 3.18114 81. RY*( 1) H 8 0.00144 0.83136 82. RY*( 2) H 8 0.00019 2.42936 83. RY*( 3) H 8 0.00016 2.65096 84. RY*( 4) H 8 0.00001 3.18031 85. RY*( 1) H 9 0.00012 0.94476 86. RY*( 2) H 9 0.00004 2.43484 87. RY*( 3) H 9 0.00001 2.60792 88. RY*( 4) H 9 0.00001 3.11710 89. RY*( 1) H 10 0.00144 0.83136 90. RY*( 2) H 10 0.00019 2.42936 91. RY*( 3) H 10 0.00016 2.65096 92. RY*( 4) H 10 0.00001 3.18031 93. RY*( 1) H 11 0.00197 0.76287 94. RY*( 2) H 11 0.00017 2.41161 95. RY*( 3) H 11 0.00007 2.71206 96. RY*( 4) H 11 0.00001 3.18114 97. RY*( 1) B 12 0.00331 0.90904 98. RY*( 2) B 12 0.00207 0.64580 99. RY*( 3) B 12 0.00025 0.87128 100. RY*( 4) B 12 0.00022 0.81811 101. RY*( 5) B 12 0.00022 1.75832 102. RY*( 6) B 12 0.00013 3.59365 103. RY*( 7) B 12 0.00008 2.22595 104. RY*( 8) B 12 0.00001 2.02953 105. RY*( 9) B 12 0.00001 2.16009 106. RY*( 10) B 12 0.00000 1.59171 107. BD*( 1) C 1 - C 2 0.01837 0.78037 108. BD*( 1) C 1 - C 5 0.01837 0.78037 109. BD*( 1) C 1 - H 6 0.01272 0.64556 110. BD*( 1) C 2 - C 3 0.01822 0.80126 111. BD*( 2) C 2 - C 3 0.36762 0.24760 116(r),22(v),21(v),36(g) 45(g) 112. BD*( 1) C 2 - H 7 0.01839 0.64057 113. BD*( 1) C 3 - H 8 0.01522 0.65930 114. BD*( 1) C 3 - B 12 0.01032 0.74581 115. BD*( 1) C 4 - C 5 0.01822 0.80126 116. BD*( 2) C 4 - C 5 0.36762 0.24760 111(r),22(v),21(v),66(g) 55(g) 117. BD*( 1) C 4 - H 10 0.01522 0.65930 118. BD*( 1) C 4 - B 12 0.01032 0.74581 119. BD*( 1) C 5 - H 11 0.01839 0.64057 120. BD*( 1) H 9 - B 12 0.00491 0.69178 ------------------------------- Total Lewis 40.45427 ( 96.3197%) Valence non-Lewis 1.48653 ( 3.5393%) Rydberg non-Lewis 0.05921 ( 0.1410%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 1|1| IMPERIAL COLLEGE-CHWS-134|SP|RB3LYP|6-31G(d,p)|C5H6B1(1-)|JK1911| 19-Nov-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||BB enz_freq||-1,1|C,0,0.,0.,1.37501011|C,0,0.,1.2198781,0.67699705|C,0,0. ,1.2774011,-0.72068606|C,0,0.,-1.2774011,-0.72068606|C,0,0.,-1.2198781 ,0.67699705|H,0,0.,0.,2.46666019|H,0,0.,2.14196217,1.27085709|H,0,0.,2 .28265418,-1.15981809|H,0,0.,0.,-2.75115221|H,0,0.,-2.28265418,-1.1598 1809|H,0,0.,-2.14196217,1.27085709|B,0,0.,0.,-1.53267312||Version=EM64 W-G09RevD.01|State=1-A1|HF=-219.0205296|RMSD=7.884e-009|Dipole=0.,0.,1 .1197631|Quadrupole=2.4455022,1.048733,-3.4942352,0.,0.,0.|PG=C02V [C2 (H1B1C1H1),SGV(C4H4)]||@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 15:23:01 2013.