Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4148. 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 21-Oct-2014 ****************************************** %chk=H:\Phyllis work\3rdyearlab\WLL_boratabenzene_opt3_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; ---------------- Boratabenzene MO ---------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 1.27769 -0.72058 C 0. 1.21943 0.67704 C 0. 0. 1.3752 C 0. -1.21943 0.67704 C 0. -1.27769 -0.72058 H 0. 2.2826 -1.1601 H 0. 2.14197 1.27043 H 0. 0. 2.4667 H 0. -2.14197 1.27043 H 0. -2.2826 -1.1601 H 0. 0. -2.75139 B 0. 0. -1.53292 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277695 -0.720584 2 6 0 0.000000 1.219428 0.677036 3 6 0 0.000000 0.000000 1.375204 4 6 0 0.000000 -1.219428 0.677036 5 6 0 0.000000 -1.277695 -0.720584 6 1 0 0.000000 2.282597 -1.160104 7 1 0 0.000000 2.141966 1.270430 8 1 0 0.000000 0.000000 2.466695 9 1 0 0.000000 -2.141966 1.270430 10 1 0 0.000000 -2.282597 -1.160104 11 1 0 0.000000 0.000000 -2.751391 12 5 0 0.000000 0.000000 -1.532919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398834 0.000000 3 C 2.454553 1.405149 0.000000 4 C 2.861636 2.438855 1.405149 0.000000 5 C 2.555390 2.861636 2.454553 1.398834 0.000000 6 H 1.096816 2.122595 3.411456 3.954650 3.587319 7 H 2.170507 1.096902 2.144527 3.413369 3.957047 8 H 3.433839 2.165614 1.091491 2.165614 3.433839 9 H 3.957047 3.413369 2.144527 1.096902 2.170507 10 H 3.587319 3.954650 3.411456 2.122595 1.096816 11 H 2.399308 3.638834 4.126595 3.638834 2.399308 12 B 1.514065 2.524065 2.908123 2.524065 1.514065 6 7 8 9 10 6 H 0.000000 7 H 2.434598 0.000000 8 H 4.285314 2.453380 0.000000 9 H 5.048193 4.283933 2.453380 0.000000 10 H 4.565194 5.048193 4.285314 2.434598 0.000000 11 H 2.782525 4.556650 5.218086 4.556650 2.782525 12 B 2.312843 3.528000 3.999614 3.528000 2.312843 11 12 11 H 0.000000 12 B 1.218472 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 1.277695 -0.720584 2 6 0 0.000000 1.219428 0.677036 3 6 0 0.000000 0.000000 1.375204 4 6 0 0.000000 -1.219428 0.677036 5 6 0 0.000000 -1.277695 -0.720584 6 1 0 0.000000 2.282597 -1.160104 7 1 0 0.000000 2.141966 1.270430 8 1 0 0.000000 0.000000 2.466695 9 1 0 0.000000 -2.141966 1.270430 10 1 0 0.000000 -2.282597 -1.160104 11 1 0 0.000000 0.000000 -2.751391 12 5 0 0.000000 0.000000 -1.532919 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096476 5.3412520 2.7120716 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 188.3725473655 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) = -219.020530558 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 -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 Alpha occ. eigenvalues -- -0.32170 -0.28948 -0.20936 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16885 -0.13210 -0.09169 -0.08376 -0.03492 Alpha occ. eigenvalues -- 0.01095 Alpha virt. eigenvalues -- 0.21472 0.23249 0.26833 0.31518 0.33509 Alpha virt. eigenvalues -- 0.35289 0.35785 0.37025 0.41018 0.45220 Alpha virt. eigenvalues -- 0.48961 0.50922 0.51674 0.61208 0.61784 Alpha virt. eigenvalues -- 0.67921 0.69085 0.73807 0.76094 0.78831 Alpha virt. eigenvalues -- 0.80229 0.80420 0.81754 0.82592 0.83739 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93699 0.98931 1.00624 Alpha virt. eigenvalues -- 1.01165 1.03236 1.03480 1.05599 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16335 1.18820 1.26627 1.28279 Alpha virt. eigenvalues -- 1.30649 1.39442 1.39747 1.40914 1.48825 Alpha virt. eigenvalues -- 1.55973 1.58320 1.61783 1.62227 1.63728 Alpha virt. eigenvalues -- 1.75574 1.84654 1.86832 2.00411 2.06990 Alpha virt. eigenvalues -- 2.07255 2.08977 2.11661 2.11759 2.15268 Alpha virt. eigenvalues -- 2.18611 2.20395 2.28188 2.36344 2.45629 Alpha virt. eigenvalues -- 2.48178 2.50355 2.52050 2.53011 2.53654 Alpha virt. eigenvalues -- 2.58795 2.59188 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67680 2.73908 2.74837 2.77917 2.81020 Alpha virt. eigenvalues -- 2.88084 2.91980 2.93106 3.13327 3.19470 Alpha virt. eigenvalues -- 3.24202 3.31687 3.41497 3.42256 3.50885 Alpha virt. eigenvalues -- 3.62023 3.66279 3.86818 4.07556 4.38386 Alpha virt. eigenvalues -- 4.41709 4.61103 4.68164 4.95135 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 1 1 C 1S 0.00477 0.00481 -0.00017 0.70220 0.70204 2 2S 0.00006 -0.00001 0.00018 0.03561 0.03490 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00001 -0.00003 0.00029 0.00036 5 2PZ -0.00017 -0.00024 -0.00003 0.00034 0.00018 6 3S 0.00255 0.00308 -0.00395 -0.01900 -0.01011 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00008 -0.00042 0.00167 0.00463 0.00073 9 3PZ 0.00137 0.00196 -0.00113 -0.00334 0.00021 10 4XX -0.00010 -0.00011 0.00007 -0.00643 -0.00666 11 4YY -0.00022 -0.00021 0.00009 -0.00609 -0.00635 12 4ZZ -0.00031 -0.00030 0.00013 -0.00619 -0.00628 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 -0.00003 -0.00003 -0.00003 -0.00014 -0.00008 16 2 C 1S 0.70148 0.70202 -0.02759 -0.00505 -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 0.00831 0.00896 0.00245 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00158 0.00123 -0.00370 -0.00252 -0.00016 24 3PZ 0.00089 0.00101 -0.00067 -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 0.03844 0.00000 0.99209 0.00012 0.00000 32 2S 0.00133 0.00000 0.04954 0.00022 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00038 0.00000 0.00000 0.00002 35 2PZ 0.00027 0.00000 0.00009 0.00000 0.00000 36 3S 0.00698 0.00000 -0.01834 -0.00514 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00190 0.00000 0.00000 -0.00015 39 3PZ -0.00279 0.00000 0.00444 0.00355 0.00000 40 4XX -0.00059 0.00000 -0.00944 0.00007 0.00000 41 4YY -0.00103 0.00000 -0.00906 0.00014 0.00000 42 4ZZ -0.00077 0.00000 -0.00898 0.00011 0.00000 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 0.00000 0.00013 0.00000 0.00000 -0.00007 46 4 C 1S 0.70148 -0.70202 -0.02759 -0.00505 0.00505 47 2S 0.03470 -0.03487 -0.00191 -0.00072 0.00039 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00011 0.00002 -0.00027 0.00001 -0.00005 50 2PZ 0.00010 -0.00016 -0.00014 0.00025 -0.00030 51 3S -0.01134 0.01065 0.00831 0.00896 -0.00245 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00158 0.00123 0.00370 0.00252 -0.00016 54 3PZ 0.00089 -0.00101 -0.00067 -0.00360 0.00082 55 4XX -0.00671 0.00668 0.00008 -0.00012 0.00000 56 4YY -0.00630 0.00642 -0.00012 -0.00007 0.00011 57 4ZZ -0.00633 0.00641 -0.00007 -0.00030 0.00040 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 -0.00002 0.00004 -0.00011 -0.00006 0.00005 61 5 C 1S 0.00477 -0.00481 -0.00017 0.70220 -0.70204 62 2S 0.00006 0.00001 0.00018 0.03561 -0.03490 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00001 0.00003 -0.00029 0.00036 65 2PZ -0.00017 0.00024 -0.00003 0.00034 -0.00018 66 3S 0.00255 -0.00308 -0.00395 -0.01900 0.01011 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00008 -0.00042 -0.00167 -0.00463 0.00073 69 3PZ 0.00137 -0.00196 -0.00113 -0.00334 -0.00021 70 4XX -0.00010 0.00011 0.00007 -0.00643 0.00666 71 4YY -0.00022 0.00021 0.00009 -0.00609 0.00635 72 4ZZ -0.00031 0.00030 0.00013 -0.00619 0.00628 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 0.00003 -0.00003 0.00003 0.00014 -0.00008 76 6 H 1S -0.00004 0.00002 -0.00005 -0.00056 -0.00032 77 2S -0.00002 0.00018 -0.00026 0.00031 0.00115 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY -0.00005 -0.00006 0.00001 0.00030 0.00026 80 3PZ 0.00001 0.00000 0.00004 -0.00010 -0.00014 81 7 H 1S -0.00039 -0.00038 0.00004 0.00001 -0.00003 82 2S 0.00109 0.00093 0.00063 0.00082 -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 -0.00002 0.00000 -0.00062 -0.00015 0.00000 87 2S 0.00055 0.00000 0.00090 -0.00072 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.00001 0.00000 0.00000 0.00002 90 3PZ -0.00010 0.00000 0.00033 -0.00001 0.00000 91 9 H 1S -0.00039 0.00038 0.00004 0.00001 0.00003 92 2S 0.00109 -0.00093 0.00063 0.00082 0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY -0.00019 0.00022 0.00007 0.00004 -0.00004 95 3PZ 0.00014 -0.00011 -0.00004 0.00001 0.00004 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 -0.00007 0.00000 -0.00004 -0.00019 0.00000 102 2S 0.00093 0.00000 0.00102 0.00306 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00014 105 3PZ 0.00001 0.00000 -0.00001 -0.00002 0.00000 106 12 B 1S -0.00007 0.00000 0.00002 0.00000 0.00000 107 2S -0.00057 0.00000 0.00005 -0.00039 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 -0.00010 0.00000 0.00000 -0.00016 110 2PZ -0.00020 0.00000 0.00010 0.00013 0.00000 111 3S 0.00089 0.00000 0.00223 0.01116 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00071 0.00000 0.00000 0.00307 114 3PZ 0.00152 0.00000 0.00243 0.00890 0.00000 115 4XX -0.00015 0.00000 -0.00001 -0.00011 0.00000 116 4YY 0.00012 0.00000 0.00010 -0.00019 0.00000 117 4ZZ 0.00014 0.00000 0.00011 0.00020 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 0.00004 0.00000 0.00000 -0.00018 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 1 1 C 1S -0.00019 -0.06738 -0.09916 0.10988 0.09910 2 2S 0.00030 0.12438 0.18934 -0.21238 -0.19816 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00012 -0.01357 0.02335 -0.00761 -0.04769 5 2PZ 0.00012 0.05853 0.07767 -0.01175 0.05208 6 3S -0.00658 0.09591 0.14413 -0.17386 -0.16125 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00647 -0.00724 0.00961 -0.00798 -0.03231 9 3PZ -0.00227 0.01077 0.01244 -0.00072 0.01558 10 4XX 0.00024 -0.00747 -0.00990 0.00956 0.00740 11 4YY -0.00004 -0.00306 -0.00605 0.00091 0.00000 12 4ZZ -0.00023 0.00472 0.00529 0.00323 0.00846 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 0.00015 -0.00132 -0.00043 -0.00129 0.00148 16 2 C 1S -0.00010 -0.11460 -0.12305 -0.00128 -0.07111 17 2S -0.00072 0.22054 0.24206 0.00261 0.14802 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00013 -0.05969 0.02031 -0.07712 -0.01269 20 2PZ -0.00006 -0.00496 -0.04544 0.15012 0.16784 21 3S 0.00858 0.14279 0.18090 0.01034 0.11219 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00671 -0.00391 0.01174 -0.02054 0.01542 24 3PZ -0.00256 0.00371 -0.00200 0.03261 0.05074 25 4XX -0.00018 -0.01261 -0.01221 -0.00027 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0.00000 91 92 93 94 95 91 9 H 1S 0.22497 92 2S 0.15716 0.29628 93 3PX 0.00000 0.00000 0.00023 94 3PY 0.00000 0.00000 0.00000 0.00040 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 96 10 H 1S -0.00002 -0.00171 0.00000 0.00000 0.00000 97 2S -0.00159 -0.01261 0.00000 0.00000 -0.00006 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00019 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 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 96 97 98 99 100 96 10 H 1S 0.22338 97 2S 0.15932 0.29767 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 0.00000 -0.00012 0.00000 0.00000 0.00000 102 2S -0.00053 -0.00169 0.00000 -0.00002 -0.00001 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 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 -0.01466 0.00000 0.00002 0.00002 112 3PX 0.00000 0.00000 0.00012 0.00000 0.00000 113 3PY -0.00222 -0.01551 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 0.20566 102 2S 0.18119 0.38915 103 3PX 0.00000 0.00000 0.00006 104 3PY 0.00000 0.00000 0.00000 0.00004 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 106 12 B 1S -0.00163 -0.00436 0.00000 0.00000 -0.00012 107 2S 0.02209 0.03354 0.00000 0.00000 0.00119 108 2PX 0.00000 0.00000 0.00039 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00046 0.00000 110 2PZ 0.07928 0.10883 0.00000 0.00000 0.00205 111 3S 0.01007 -0.00313 0.00000 0.00000 0.00038 112 3PX 0.00000 0.00000 0.00038 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00021 0.00000 114 3PZ 0.02351 0.04145 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 0.00547 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 106 107 108 109 110 106 12 B 1S 2.04676 107 2S -0.00109 0.18418 108 2PX 0.00000 0.00000 0.13300 109 2PY 0.00000 0.00000 0.00000 0.30300 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.28268 111 3S -0.02233 0.12942 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.06904 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 0.04070 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 0.15325 112 3PX 0.00000 0.09268 113 3PY 0.00000 0.00000 0.05327 114 3PZ 0.00000 0.00000 0.00000 0.02164 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 1.99220 2 2S 0.70194 3 2PX 0.56415 4 2PY 0.73914 5 2PZ 0.73790 6 3S 0.57521 7 3PX 0.49084 8 3PY 0.15442 9 3PZ 0.16567 10 4XX -0.02167 11 4YY -0.00259 12 4ZZ -0.00162 13 4XY 0.00065 14 4XZ 0.00414 15 4YZ 0.00739 16 2 C 1S 1.99189 17 2S 0.71146 18 2PX 0.57134 19 2PY 0.71734 20 2PZ 0.75676 21 3S 0.49826 22 3PX 0.47023 23 3PY 0.20948 24 3PZ 0.18562 25 4XX -0.02462 26 4YY -0.00306 27 4ZZ -0.00175 28 4XY 0.00320 29 4XZ 0.00662 30 4YZ 0.01552 31 3 C 1S 1.99185 32 2S 0.69915 33 2PX 0.62504 34 2PY 0.74890 35 2PZ 0.70404 36 3S 0.49661 37 3PX 0.51420 38 3PY 0.17481 39 3PZ 0.16398 40 4XX -0.02441 41 4YY 0.00054 42 4ZZ 0.00005 43 4XY 0.00644 44 4XZ 0.00153 45 4YZ 0.01004 46 4 C 1S 1.99189 47 2S 0.71146 48 2PX 0.57134 49 2PY 0.71734 50 2PZ 0.75676 51 3S 0.49826 52 3PX 0.47023 53 3PY 0.20948 54 3PZ 0.18562 55 4XX -0.02462 56 4YY -0.00306 57 4ZZ -0.00175 58 4XY 0.00320 59 4XZ 0.00662 60 4YZ 0.01552 61 5 C 1S 1.99220 62 2S 0.70194 63 2PX 0.56415 64 2PY 0.73914 65 2PZ 0.73790 66 3S 0.57521 67 3PX 0.49084 68 3PY 0.15442 69 3PZ 0.16567 70 4XX -0.02167 71 4YY -0.00259 72 4ZZ -0.00162 73 4XY 0.00065 74 4XZ 0.00414 75 4YZ 0.00739 76 6 H 1S 0.54364 77 2S 0.48378 78 3PX 0.00327 79 3PY 0.00668 80 3PZ 0.00365 81 7 H 1S 0.54553 82 2S 0.46803 83 3PX 0.00301 84 3PY 0.00596 85 3PZ 0.00357 86 8 H 1S 0.54450 87 2S 0.46888 88 3PX 0.00364 89 3PY 0.00203 90 3PZ 0.00744 91 9 H 1S 0.54553 92 2S 0.46803 93 3PX 0.00301 94 3PY 0.00596 95 3PZ 0.00357 96 10 H 1S 0.54364 97 2S 0.48378 98 3PX 0.00327 99 3PY 0.00668 100 3PZ 0.00365 101 11 H 1S 0.52186 102 2S 0.69700 103 3PX 0.00090 104 3PY 0.00075 105 3PZ 0.00415 106 12 B 1S 1.99142 107 2S 0.52327 108 2PX 0.30110 109 2PY 0.63104 110 2PZ 0.59862 111 3S 0.36546 112 3PX 0.30469 113 3PY 0.17356 114 3PZ 0.13836 115 4XX -0.01500 116 4YY 0.01522 117 4ZZ 0.01806 118 4XY 0.00454 119 4XZ 0.00301 120 4YZ 0.01641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812639 0.574369 -0.037432 -0.031105 -0.011743 0.310672 2 C 0.574369 4.860471 0.528427 -0.039742 -0.031105 -0.043542 3 C -0.037432 0.528427 4.990230 0.528427 -0.037432 0.008779 4 C -0.031105 -0.039742 0.528427 4.860471 0.574369 0.000828 5 C -0.011743 -0.031105 -0.037432 0.574369 4.812639 0.003113 6 H 0.310672 -0.043542 0.008779 0.000828 0.003113 0.840705 7 H -0.052675 0.322486 -0.070275 0.007306 0.000213 -0.016106 8 H 0.006203 -0.054937 0.340029 -0.054937 0.006203 -0.000283 9 H 0.000213 0.007306 -0.070275 0.322486 -0.052675 0.000018 10 H 0.003113 0.000828 0.008779 -0.043542 0.310672 -0.000154 11 H -0.026256 0.001130 0.001589 0.001130 -0.026256 -0.002388 12 B 0.559762 -0.017396 -0.078086 -0.017396 0.559762 -0.060616 7 8 9 10 11 12 1 C -0.052675 0.006203 0.000213 0.003113 -0.026256 0.559762 2 C 0.322486 -0.054937 0.007306 0.000828 0.001130 -0.017396 3 C -0.070275 0.340029 -0.070275 0.008779 0.001589 -0.078086 4 C 0.007306 -0.054937 0.322486 -0.043542 0.001130 -0.017396 5 C 0.000213 0.006203 -0.052675 0.310672 -0.026256 0.559762 6 H -0.016106 -0.000283 0.000018 -0.000154 -0.002388 -0.060616 7 H 0.836434 -0.009966 -0.000270 0.000018 -0.000189 0.009122 8 H -0.009966 0.803737 -0.009966 -0.000283 0.000012 0.000673 9 H -0.000270 -0.009966 0.836434 -0.016106 -0.000189 0.009122 10 H 0.000018 -0.000283 -0.016106 0.840705 -0.002388 -0.060616 11 H -0.000189 0.000012 -0.000189 -0.002388 0.957616 0.320843 12 B 0.009122 0.000673 0.009122 -0.060616 0.320843 3.844581 Mulliken charges: 1 1 C -0.107759 2 C -0.108294 3 C -0.112758 4 C -0.108294 5 C -0.107759 6 H -0.041027 7 H -0.026096 8 H -0.026486 9 H -0.026096 10 H -0.041027 11 H -0.224653 12 B -0.069753 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148786 2 C -0.134390 3 C -0.139244 4 C -0.134390 5 C -0.148786 12 B -0.294406 Electronic spatial extent (au): = 498.8882 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8454 Tot= 2.8454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9731 YY= -43.8544 ZZ= -49.9598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2893 YY= 1.4081 ZZ= -4.6974 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3851 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6205 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6388 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1657 YYYY= -364.7224 ZZZZ= -431.1247 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9369 XXZZ= -73.2488 YYZZ= -124.8737 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883725473655D+02 E-N=-8.921768755557D+02 KE= 2.169336874260D+02 Symmetry A1 KE= 1.339790752799D+02 Symmetry A2 KE= 2.150463744258D+00 Symmetry B1 KE= 3.751847967757D+00 Symmetry B2 KE= 7.705230043405D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -9.983692 15.881609 2 (B2)--O -9.983680 15.881909 3 (A1)--O -9.974440 15.881889 4 (A1)--O -9.945111 15.885277 5 (B2)--O -9.945099 15.882190 6 (A1)--O -6.473508 10.794164 7 (A1)--O -0.604370 1.482787 8 (B2)--O -0.519543 1.545490 9 (A1)--O -0.460829 1.456067 10 (B2)--O -0.366487 1.372271 11 (A1)--O -0.321696 1.195504 12 (A1)--O -0.289483 1.007700 13 (A1)--O -0.209361 1.125899 14 (B2)--O -0.203721 1.191599 15 (B2)--O -0.189951 1.356839 16 (A1)--O -0.168850 1.194372 17 (B1)--O -0.132098 0.906032 18 (A1)--O -0.091690 1.084269 19 (B2)--O -0.083755 1.295854 20 (A2)--O -0.034922 1.075232 21 (B1)--O 0.010945 0.969892 22 (A2)--V 0.214719 1.289220 23 (B1)--V 0.232486 1.099603 24 (A1)--V 0.268334 0.888365 25 (B2)--V 0.315177 0.947924 26 (A1)--V 0.335092 0.981580 27 (B2)--V 0.352886 1.100903 28 (A1)--V 0.357847 1.100430 29 (B1)--V 0.370251 1.382074 30 (A1)--V 0.410175 1.125463 31 (B2)--V 0.452202 0.955136 32 (A1)--V 0.489609 1.085452 33 (B2)--V 0.509224 1.511973 34 (A1)--V 0.516743 1.425039 35 (A1)--V 0.612076 1.545065 36 (B2)--V 0.617837 1.446966 37 (B1)--V 0.679210 1.651919 38 (A1)--V 0.690849 1.428421 39 (B2)--V 0.738068 1.921230 40 (B1)--V 0.760944 1.994153 41 (A1)--V 0.788311 1.970111 42 (A2)--V 0.802286 2.084122 43 (A1)--V 0.804199 2.149546 44 (B2)--V 0.817545 2.119882 45 (B2)--V 0.825924 2.289911 46 (A1)--V 0.837390 2.667450 47 (B1)--V 0.856134 2.206473 48 (A2)--V 0.868628 2.260712 49 (B1)--V 0.936995 2.300773 50 (A1)--V 0.989309 2.231635 51 (B2)--V 1.006237 2.605996 52 (A1)--V 1.011646 2.496775 53 (B2)--V 1.032362 2.519725 54 (A1)--V 1.034799 2.496559 55 (A1)--V 1.055989 2.570086 56 (A1)--V 1.113518 2.435482 57 (B2)--V 1.134130 2.828514 58 (B2)--V 1.163346 2.259025 59 (A1)--V 1.188203 2.367757 60 (A1)--V 1.266266 2.038047 61 (B2)--V 1.282791 2.041607 62 (B2)--V 1.306488 2.270070 63 (A1)--V 1.394424 2.305680 64 (A2)--V 1.397468 2.146162 65 (B1)--V 1.409137 2.067975 66 (A1)--V 1.488247 2.376471 67 (B1)--V 1.559733 2.400136 68 (A2)--V 1.583204 2.453174 69 (B2)--V 1.617831 2.466781 70 (A2)--V 1.622274 2.488410 71 (B1)--V 1.637275 2.536533 72 (A1)--V 1.755739 2.534564 73 (B2)--V 1.846541 2.881394 74 (A1)--V 1.868316 2.740636 75 (A1)--V 2.004112 3.012150 76 (A1)--V 2.069904 3.104572 77 (B2)--V 2.072546 3.203684 78 (B1)--V 2.089772 2.872193 79 (B2)--V 2.116607 3.220033 80 (A2)--V 2.117593 2.876568 81 (A1)--V 2.152677 3.228549 82 (A1)--V 2.186108 3.296758 83 (B1)--V 2.203945 2.970410 84 (B2)--V 2.281881 3.355304 85 (A2)--V 2.363443 3.298125 86 (A1)--V 2.456289 3.442408 87 (B2)--V 2.481778 3.438513 88 (B1)--V 2.503546 3.432226 89 (A1)--V 2.520504 3.565088 90 (B1)--V 2.530115 3.130150 91 (B2)--V 2.536538 3.482618 92 (B1)--V 2.587950 3.342034 93 (B2)--V 2.591884 3.315388 94 (A2)--V 2.603341 3.310580 95 (A1)--V 2.666482 3.945691 96 (B2)--V 2.668491 3.774730 97 (A1)--V 2.676801 3.775418 98 (B1)--V 2.739078 3.473973 99 (B2)--V 2.748372 3.775516 100 (A2)--V 2.779169 3.589698 101 (A2)--V 2.810197 3.812721 102 (A1)--V 2.880841 3.957069 103 (B1)--V 2.919800 3.747145 104 (B2)--V 2.931064 4.242886 105 (B2)--V 3.133271 4.236092 106 (A1)--V 3.194703 4.507607 107 (A1)--V 3.242018 4.699045 108 (A1)--V 3.316868 4.544188 109 (B2)--V 3.414973 4.723890 110 (A1)--V 3.422557 4.843693 111 (B2)--V 3.508848 4.934456 112 (A1)--V 3.620234 5.378404 113 (B2)--V 3.662794 5.261538 114 (A1)--V 3.868177 7.271209 115 (A1)--V 4.075557 6.016559 116 (A1)--V 4.383860 10.062364 117 (B2)--V 4.417090 10.158626 118 (A1)--V 4.611027 10.126492 119 (B2)--V 4.681640 9.930526 120 (A1)--V 4.951353 10.037983 Total kinetic energy from orbitals= 2.169336874260D+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 MO 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) 1.99901 -9.79381 2 C 1 S Val( 2S) 1.04969 0.00471 3 C 1 S Ryd( 3S) 0.00099 1.34717 4 C 1 S Ryd( 4S) 0.00002 4.55836 5 C 1 px Val( 2p) 1.09416 0.11695 6 C 1 px Ryd( 3p) 0.00078 0.85681 7 C 1 py Val( 2p) 1.28829 0.13840 8 C 1 py Ryd( 3p) 0.00476 1.33840 9 C 1 pz Val( 2p) 1.14511 0.16502 10 C 1 pz Ryd( 3p) 0.00335 1.00761 11 C 1 dxy Ryd( 3d) 0.00006 2.13386 12 C 1 dxz Ryd( 3d) 0.00039 2.16640 13 C 1 dyz Ryd( 3d) 0.00038 2.68995 14 C 1 dx2y2 Ryd( 3d) 0.00046 2.58930 15 C 1 dz2 Ryd( 3d) 0.00059 2.69291 16 C 2 S Cor( 1S) 1.99910 -9.83434 17 C 2 S Val( 2S) 0.94977 0.04281 18 C 2 S Ryd( 3S) 0.00058 1.38070 19 C 2 S Ryd( 4S) 0.00004 4.23449 20 C 2 px Val( 2p) 1.04145 0.10337 21 C 2 px Ryd( 3p) 0.00090 0.81632 22 C 2 py Val( 2p) 1.12958 0.16054 23 C 2 py Ryd( 3p) 0.00524 1.14853 24 C 2 pz Val( 2p) 1.11629 0.16484 25 C 2 pz Ryd( 3p) 0.00454 1.01547 26 C 2 dxy Ryd( 3d) 0.00029 2.11518 27 C 2 dxz Ryd( 3d) 0.00065 2.14750 28 C 2 dyz Ryd( 3d) 0.00097 2.76984 29 C 2 dx2y2 Ryd( 3d) 0.00044 2.56114 30 C 2 dz2 Ryd( 3d) 0.00046 2.64604 31 C 3 S Cor( 1S) 1.99907 -9.82776 32 C 3 S Val( 2S) 0.94718 0.04236 33 C 3 S Ryd( 3S) 0.00059 1.30891 34 C 3 S Ryd( 4S) 0.00004 4.34107 35 C 3 px Val( 2p) 1.14603 0.09998 36 C 3 px Ryd( 3p) 0.00209 0.81844 37 C 3 py Val( 2p) 1.07119 0.16908 38 C 3 py Ryd( 3p) 0.00441 0.88739 39 C 3 pz Val( 2p) 1.16272 0.15613 40 C 3 pz Ryd( 3p) 0.00431 1.31021 41 C 3 dxy Ryd( 3d) 0.00052 2.15627 42 C 3 dxz Ryd( 3d) 0.00016 2.11173 43 C 3 dyz Ryd( 3d) 0.00057 2.64932 44 C 3 dx2y2 Ryd( 3d) 0.00039 2.59856 45 C 3 dz2 Ryd( 3d) 0.00075 2.71931 46 C 4 S Cor( 1S) 1.99910 -9.83434 47 C 4 S Val( 2S) 0.94977 0.04281 48 C 4 S Ryd( 3S) 0.00058 1.38070 49 C 4 S Ryd( 4S) 0.00004 4.23449 50 C 4 px Val( 2p) 1.04145 0.10337 51 C 4 px Ryd( 3p) 0.00090 0.81632 52 C 4 py Val( 2p) 1.12958 0.16054 53 C 4 py Ryd( 3p) 0.00524 1.14853 54 C 4 pz Val( 2p) 1.11629 0.16484 55 C 4 pz Ryd( 3p) 0.00454 1.01547 56 C 4 dxy Ryd( 3d) 0.00029 2.11518 57 C 4 dxz Ryd( 3d) 0.00065 2.14750 58 C 4 dyz Ryd( 3d) 0.00097 2.76984 59 C 4 dx2y2 Ryd( 3d) 0.00044 2.56114 60 C 4 dz2 Ryd( 3d) 0.00046 2.64604 61 C 5 S Cor( 1S) 1.99901 -9.79381 62 C 5 S Val( 2S) 1.04969 0.00471 63 C 5 S Ryd( 3S) 0.00099 1.34717 64 C 5 S Ryd( 4S) 0.00002 4.55836 65 C 5 px Val( 2p) 1.09416 0.11695 66 C 5 px Ryd( 3p) 0.00078 0.85681 67 C 5 py Val( 2p) 1.28829 0.13840 68 C 5 py Ryd( 3p) 0.00476 1.33840 69 C 5 pz Val( 2p) 1.14511 0.16502 70 C 5 pz Ryd( 3p) 0.00335 1.00761 71 C 5 dxy Ryd( 3d) 0.00006 2.13386 72 C 5 dxz Ryd( 3d) 0.00039 2.16640 73 C 5 dyz Ryd( 3d) 0.00038 2.68995 74 C 5 dx2y2 Ryd( 3d) 0.00046 2.58930 75 C 5 dz2 Ryd( 3d) 0.00059 2.69291 76 H 6 S Val( 1S) 0.81397 0.26586 77 H 6 S Ryd( 2S) 0.00143 0.79839 78 H 6 px Ryd( 2p) 0.00019 2.42944 79 H 6 py Ryd( 2p) 0.00037 3.11526 80 H 6 pz Ryd( 2p) 0.00020 2.75418 81 H 7 S Val( 1S) 0.81839 0.24456 82 H 7 S Ryd( 2S) 0.00197 0.76095 83 H 7 px Ryd( 2p) 0.00017 2.41159 84 H 7 py Ryd( 2p) 0.00033 3.04814 85 H 7 pz Ryd( 2p) 0.00017 2.85327 86 H 8 S Val( 1S) 0.81227 0.24701 87 H 8 S Ryd( 2S) 0.00130 0.75044 88 H 8 px Ryd( 2p) 0.00021 2.41611 89 H 8 py Ryd( 2p) 0.00008 2.71356 90 H 8 pz Ryd( 2p) 0.00040 3.19851 91 H 9 S Val( 1S) 0.81839 0.24456 92 H 9 S Ryd( 2S) 0.00197 0.76095 93 H 9 px Ryd( 2p) 0.00017 2.41159 94 H 9 py Ryd( 2p) 0.00033 3.04814 95 H 9 pz Ryd( 2p) 0.00017 2.85327 96 H 10 S Val( 1S) 0.81397 0.26586 97 H 10 S Ryd( 2S) 0.00143 0.79839 98 H 10 px Ryd( 2p) 0.00019 2.42944 99 H 10 py Ryd( 2p) 0.00037 3.11526 100 H 10 pz Ryd( 2p) 0.00020 2.75418 101 H 11 S Val( 1S) 1.09595 0.20759 102 H 11 S Ryd( 2S) 0.00012 0.93802 103 H 11 px Ryd( 2p) 0.00004 2.43479 104 H 11 py Ryd( 2p) 0.00001 2.60787 105 H 11 pz Ryd( 2p) 0.00037 3.12608 106 B 12 S Cor( 1S) 1.99906 -6.36926 107 B 12 S Val( 2S) 0.67847 0.28699 108 B 12 S Ryd( 3S) 0.00039 1.20940 109 B 12 S Ryd( 4S) 0.00020 3.14330 110 B 12 px Val( 2p) 0.57057 0.23025 111 B 12 px Ryd( 3p) 0.00183 0.68196 112 B 12 py Val( 2p) 0.69905 0.36601 113 B 12 py Ryd( 3p) 0.00376 0.66673 114 B 12 pz Val( 2p) 0.83944 0.39678 115 B 12 pz Ryd( 3p) 0.00308 0.81569 116 B 12 dxy Ryd( 3d) 0.00022 1.75808 117 B 12 dxz Ryd( 3d) 0.00026 1.72017 118 B 12 dyz Ryd( 3d) 0.00082 2.22914 119 B 12 dx2y2 Ryd( 3d) 0.00036 2.08218 120 B 12 dz2 Ryd( 3d) 0.00067 2.32023 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.58804 1.99901 4.57724 0.01178 6.58804 C 2 -0.25032 1.99910 4.23709 0.01413 6.25032 C 3 -0.34002 1.99907 4.32711 0.01384 6.34002 C 4 -0.25032 1.99910 4.23709 0.01413 6.25032 C 5 -0.58804 1.99901 4.57724 0.01178 6.58804 H 6 0.18385 0.00000 0.81397 0.00218 0.81615 H 7 0.17899 0.00000 0.81839 0.00263 0.82101 H 8 0.18574 0.00000 0.81227 0.00199 0.81426 H 9 0.17899 0.00000 0.81839 0.00263 0.82101 H 10 0.18385 0.00000 0.81397 0.00218 0.81615 H 11 -0.09649 0.00000 1.09595 0.00054 1.09649 B 12 0.20182 1.99906 2.78752 0.01160 4.79818 ======================================================================= * Total * -1.00000 11.99436 29.91623 0.08941 42.00000 Natural Population -------------------------------------------------------- Core 11.99436 ( 99.9530% of 12) Valence 29.91623 ( 99.7208% of 30) Natural Minimal Basis 41.91059 ( 99.7871% of 42) Natural Rydberg Basis 0.08941 ( 0.2129% 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( 0.81) H 7 1S( 0.82) H 8 1S( 0.81) H 9 1S( 0.82) H 10 1S( 0.81) H 11 1S( 1.10) 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 39.10623 2.89377 6 12 0 3 3 3 0.49 2(2) 1.90 39.10623 2.89377 6 12 0 3 3 3 0.49 3(1) 1.80 39.10623 2.89377 6 12 0 3 3 3 0.49 4(2) 1.80 39.10623 2.89377 6 12 0 3 3 3 0.49 5(1) 1.70 40.45454 1.54546 6 14 0 1 1 3 0.40 6(2) 1.70 40.37206 1.62794 6 14 0 1 1 3 0.49 7(3) 1.70 40.37206 1.62794 6 14 0 1 1 3 0.49 8(4) 1.70 40.45454 1.54546 6 14 0 1 1 3 0.40 9(1) 1.60 40.45454 1.54546 6 14 0 1 1 3 0.40 10(2) 1.60 40.37206 1.62794 6 14 0 1 1 3 0.49 11(3) 1.60 40.37206 1.62794 6 14 0 1 1 3 0.49 12(4) 1.60 40.45454 1.54546 6 14 0 1 1 3 0.40 13(1) 1.50 40.45454 1.54546 6 14 0 1 1 3 0.40 14(2) 1.50 40.37206 1.62794 6 14 0 1 1 3 0.49 15(3) 1.50 40.37206 1.62794 6 14 0 1 1 3 0.49 16(4) 1.50 40.45454 1.54546 6 14 0 1 1 3 0.40 17(1) 1.70 40.45454 1.54546 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 28.46016 ( 94.867% of 30) ================== ============================ Total Lewis 40.45454 ( 96.320% of 42) ----------------------------------------------------- Valence non-Lewis 1.48623 ( 3.539% of 42) Rydberg non-Lewis 0.05922 ( 0.141% of 42) ================== ============================ Total non-Lewis 1.54546 ( 3.680% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98271) BD ( 1) C 1 - C 2 ( 49.23%) 0.7017* C 1 s( 32.50%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 0.5698 -0.0200 0.0010 0.0000 0.0000 -0.0028 0.0270 0.8201 0.0353 0.0000 0.0000 0.0006 -0.0020 0.0212 ( 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 0.0575 0.0311 -0.7869 -0.0164 0.0000 0.0000 -0.0020 -0.0010 0.0179 2. (1.76873) BD ( 2) C 1 - C 2 ( 51.88%) 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 0.9998 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0185 0.0000 0.0000 0.0000 ( 48.12%) 0.6937* 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 3. (1.98421) BD ( 1) C 1 - H 6 ( 59.41%) 0.7708* C 1 s( 25.40%)p 2.93( 74.55%)d 0.00( 0.05%) 0.0003 -0.5040 0.0051 0.0025 0.0000 0.0000 -0.7905 0.0002 0.3470 0.0088 0.0000 0.0000 0.0111 0.0178 0.0070 ( 40.59%) 0.6371* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0000 0.0191 -0.0100 4. (1.96998) BD ( 1) C 1 - B 12 ( 66.70%) 0.8167* C 1 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 -0.6479 -0.0159 -0.0012 0.0000 0.0000 0.6117 -0.0293 0.4525 0.0090 0.0000 0.0000 -0.0059 0.0070 0.0007 ( 33.30%) 0.5771* B 12 s( 33.40%)p 1.99( 66.53%)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 5. (1.97969) BD ( 1) C 2 - C 3 ( 49.96%) 0.7068* C 2 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 0.0000 0.0000 -0.6872 -0.0034 0.4135 0.0325 0.0000 0.0000 -0.0146 -0.0133 -0.0016 ( 50.04%) 0.7074* C 3 s( 35.87%)p 1.79( 64.10%)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 6. (1.98568) BD ( 1) C 2 - H 7 ( 59.32%) 0.7702* C 2 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) -0.0003 0.5180 0.0134 -0.0012 0.0000 0.0000 0.7230 -0.0089 0.4561 -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. (1.97969) BD ( 1) C 3 - C 4 ( 50.04%) 0.7074* C 3 s( 35.87%)p 1.79( 64.10%)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 4 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 0.0000 0.0000 0.6872 0.0034 0.4135 0.0325 0.0000 0.0000 0.0146 -0.0133 -0.0016 8. (1.98505) BD ( 1) C 3 - H 8 ( 59.44%) 0.7710* C 3 s( 28.24%)p 2.54( 71.72%)d 0.00( 0.04%) -0.0004 0.5312 0.0116 -0.0020 0.0000 0.0000 0.0000 0.0000 0.8468 -0.0076 0.0000 0.0000 0.0000 -0.0006 0.0210 ( 40.56%) 0.6368* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 0.0000 0.0000 -0.0217 9. (1.98271) 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 0.0000 0.0000 -0.0575 -0.0311 -0.7869 -0.0164 0.0000 0.0000 0.0020 -0.0010 0.0179 ( 49.23%) 0.7017* C 5 s( 32.50%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 0.5698 -0.0200 0.0010 0.0000 0.0000 0.0028 -0.0270 0.8201 0.0353 0.0000 0.0000 -0.0006 -0.0020 0.0212 10. (1.76873) BD ( 2) C 4 - C 5 ( 48.12%) 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 0.9996 -0.0213 0.0000 0.0000 0.0000 0.0000 0.0031 -0.0171 0.0000 0.0000 0.0000 ( 51.88%) 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 0.9998 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0016 0.0185 0.0000 0.0000 0.0000 11. (1.98568) BD ( 1) C 4 - H 9 ( 59.32%) 0.7702* C 4 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) 0.0003 -0.5180 -0.0134 0.0012 0.0000 0.0000 0.7230 -0.0089 -0.4561 0.0100 0.0000 0.0000 0.0177 0.0131 0.0005 ( 40.68%) 0.6378* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0000 -0.0187 0.0116 12. (1.98421) BD ( 1) C 5 - H 10 ( 59.41%) 0.7708* C 5 s( 25.40%)p 2.93( 74.55%)d 0.00( 0.05%) 0.0003 -0.5040 0.0051 0.0025 0.0000 0.0000 0.7905 -0.0002 0.3470 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 -0.0191 -0.0100 13. (1.96998) BD ( 1) C 5 - B 12 ( 66.70%) 0.8167* C 5 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 0.6479 0.0159 0.0012 0.0000 0.0000 0.6117 -0.0293 -0.4525 -0.0090 0.0000 0.0000 -0.0059 -0.0070 -0.0007 ( 33.30%) 0.5771* B 12 s( 33.40%)p 1.99( 66.53%)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 14. (1.98608) BD ( 1) H 11 - B 12 ( 55.09%) 0.7422* H 11 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( 33.17%)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 0.0016 0.0000 0.0000 0.0000 0.0016 0.0237 15. (1.99902) CR ( 1) C 1 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 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. (1.99907) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 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 0.0000 0.0000 -0.0002 0.0000 0.0001 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 0.0000 0.0000 -0.0003 0.0000 -0.0002 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. (1.14703) 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 0.9996 -0.0282 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.0000 0.0000 0.0000 22. (0.57243) 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 0.0199 0.0000 0.0000 0.0000 23. (0.00345) RY*( 1) C 1 s( 0.47%)p99.99( 94.05%)d11.55( 5.47%) 0.0000 -0.0331 0.0603 0.0029 0.0000 0.0000 0.0221 0.9659 -0.0123 0.0836 0.0000 0.0000 0.2204 0.0522 0.0586 24. (0.00206) RY*( 2) C 1 s( 1.84%)p51.88( 95.26%)d 1.58( 2.90%) 0.0000 0.0086 0.1318 -0.0302 0.0000 0.0000 0.0034 0.0504 0.0342 -0.9741 0.0000 0.0000 0.0600 0.0843 0.1355 25. (0.00089) RY*( 3) C 1 s( 0.00%)p 1.00( 70.10%)d 0.43( 29.90%) 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8372 0.0000 0.0000 0.0000 0.0000 0.1117 0.5353 0.0000 0.0000 0.0000 26. (0.00017) RY*( 4) C 1 s( 88.54%)p 0.01( 0.65%)d 0.12( 10.81%) 0.0000 0.0008 0.9311 -0.1357 0.0000 0.0000 0.0073 -0.0032 0.0233 0.0767 0.0000 0.0000 -0.1679 -0.2188 -0.1791 27. (0.00006) RY*( 5) C 1 s( 0.00%)p 1.00( 15.93%)d 5.28( 84.07%) 28. (0.00006) RY*( 6) C 1 s( 1.03%)p 1.46( 1.50%)d94.75( 97.47%) 29. (0.00001) RY*( 7) C 1 s( 3.50%)p 0.32( 1.13%)d27.23( 95.37%) 30. (0.00001) RY*( 8) C 1 s( 4.95%)p 1.49( 7.38%)d17.73( 87.68%) 31. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 14.00%)d 6.14( 86.00%) 32. (0.00001) RY*(10) C 1 s( 99.76%)p 0.00( 0.04%)d 0.00( 0.19%) 33. (0.00520) RY*( 1) C 2 s( 0.03%)p99.99( 91.93%)d99.99( 8.05%) 0.0000 0.0120 -0.0070 -0.0079 0.0000 0.0000 -0.0191 -0.8879 -0.0212 -0.3607 0.0000 0.0000 0.2689 -0.0752 -0.0501 34. (0.00313) RY*( 2) C 2 s( 0.18%)p99.99( 97.82%)d11.39( 2.01%) 0.0000 0.0009 0.0408 -0.0098 0.0000 0.0000 0.0252 -0.3691 -0.0292 0.9167 0.0000 0.0000 0.0512 0.0681 0.1131 35. (0.00098) RY*( 3) C 2 s( 0.00%)p 1.00( 2.50%)d39.08( 97.50%) 0.0000 0.0000 0.0000 0.0000 0.0166 0.1571 0.0000 0.0000 0.0000 0.0000 -0.4825 0.8615 0.0000 0.0000 0.0000 36. (0.00045) RY*( 4) C 2 s( 0.00%)p 1.00( 87.12%)d 0.15( 12.88%) 0.0000 0.0000 0.0000 0.0000 0.0143 0.9333 0.0000 0.0000 0.0000 0.0000 -0.2123 -0.2893 0.0000 0.0000 0.0000 37. (0.00030) RY*( 5) C 2 s( 86.26%)p 0.01( 1.01%)d 0.15( 12.73%) 0.0000 0.0021 0.9225 0.1071 0.0000 0.0000 -0.0215 0.0856 -0.0025 -0.0485 0.0000 0.0000 0.3036 0.1232 0.1413 38. (0.00013) RY*( 6) C 2 s( 11.10%)p 0.19( 2.09%)d 7.82( 86.81%) 0.0000 0.0034 0.3304 0.0427 0.0000 0.0000 0.0101 -0.1203 -0.0206 0.0766 0.0000 0.0000 -0.5094 -0.3307 -0.7066 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( 12.72%)p 0.40( 5.04%)d 6.47( 82.24%) 41. (0.00001) RY*( 9) C 2 s( 24.94%)p 0.09( 2.19%)d 2.92( 72.86%) 42. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 10.42%)d 8.60( 89.58%) 43. (0.00435) RY*( 1) C 3 s( 0.02%)p99.99( 93.02%)d99.99( 6.97%) 0.0000 0.0118 -0.0027 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0219 -0.9642 0.0000 0.0000 0.0000 0.1018 0.2435 44. (0.00250) RY*( 2) C 3 s( 0.00%)p 1.00( 97.79%)d 0.02( 2.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0429 0.9880 0.0000 0.0000 0.0000 0.0000 0.1487 0.0000 0.0000 45. (0.00126) RY*( 3) C 3 s( 0.00%)p 1.00( 93.96%)d 0.06( 6.04%) 0.0000 0.0000 0.0000 0.0000 0.0252 0.9690 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2458 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 47. (0.00036) RY*( 5) C 3 s( 98.75%)p 0.00( 0.10%)d 0.01( 1.15%) 0.0000 0.0014 0.9864 0.1202 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0268 0.0000 0.0000 0.0000 0.0209 0.1052 48. (0.00012) RY*( 6) C 3 s( 0.00%)p 1.00( 2.25%)d43.47( 97.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 -0.1477 0.0000 0.0000 0.0000 0.0000 0.9887 0.0000 0.0000 49. (0.00005) RY*( 7) C 3 s( 58.53%)p 0.00( 0.07%)d 0.71( 41.40%) 50. (0.00001) RY*( 8) C 3 s( 39.85%)p 0.02( 0.62%)d 1.49( 59.53%) 51. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 6.05%)d15.53( 93.95%) 52. (0.00001) RY*(10) C 3 s( 2.89%)p 2.16( 6.24%)d31.49( 90.87%) 53. (0.00520) RY*( 1) C 4 s( 0.03%)p99.99( 91.93%)d99.99( 8.05%) 0.0000 0.0120 -0.0070 -0.0079 0.0000 0.0000 0.0191 0.8879 -0.0212 -0.3607 0.0000 0.0000 -0.2689 -0.0752 -0.0501 54. (0.00313) RY*( 2) C 4 s( 0.18%)p99.99( 97.82%)d11.39( 2.01%) 0.0000 0.0009 0.0408 -0.0098 0.0000 0.0000 -0.0252 0.3691 -0.0292 0.9167 0.0000 0.0000 -0.0512 0.0681 0.1131 55. (0.00098) RY*( 3) C 4 s( 0.00%)p 1.00( 2.50%)d39.08( 97.50%) 0.0000 0.0000 0.0000 0.0000 0.0166 0.1571 0.0000 0.0000 0.0000 0.0000 0.4825 0.8615 0.0000 0.0000 0.0000 56. (0.00045) RY*( 4) C 4 s( 0.00%)p 1.00( 87.12%)d 0.15( 12.88%) 0.0000 0.0000 0.0000 0.0000 0.0143 0.9333 0.0000 0.0000 0.0000 0.0000 0.2123 -0.2893 0.0000 0.0000 0.0000 57. (0.00030) RY*( 5) C 4 s( 86.26%)p 0.01( 1.01%)d 0.15( 12.73%) 0.0000 0.0021 0.9225 0.1071 0.0000 0.0000 0.0215 -0.0856 -0.0025 -0.0485 0.0000 0.0000 -0.3036 0.1232 0.1413 58. (0.00013) RY*( 6) C 4 s( 11.10%)p 0.19( 2.09%)d 7.82( 86.81%) 0.0000 0.0034 0.3304 0.0427 0.0000 0.0000 -0.0101 0.1203 -0.0206 0.0766 0.0000 0.0000 0.5094 -0.3307 -0.7066 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( 12.72%)p 0.40( 5.04%)d 6.47( 82.24%) 61. (0.00001) RY*( 9) C 4 s( 24.94%)p 0.09( 2.19%)d 2.92( 72.86%) 62. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 10.42%)d 8.60( 89.58%) 63. (0.00345) RY*( 1) C 5 s( 0.47%)p99.99( 94.05%)d11.55( 5.47%) 0.0000 -0.0331 0.0603 0.0029 0.0000 0.0000 -0.0221 -0.9659 -0.0123 0.0836 0.0000 0.0000 -0.2204 0.0522 0.0586 64. (0.00206) RY*( 2) C 5 s( 1.84%)p51.88( 95.26%)d 1.58( 2.90%) 0.0000 0.0086 0.1318 -0.0302 0.0000 0.0000 -0.0034 -0.0504 0.0342 -0.9741 0.0000 0.0000 -0.0600 0.0843 0.1355 65. (0.00089) RY*( 3) C 5 s( 0.00%)p 1.00( 70.10%)d 0.43( 29.90%) 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8372 0.0000 0.0000 0.0000 0.0000 -0.1117 0.5353 0.0000 0.0000 0.0000 66. (0.00017) RY*( 4) C 5 s( 88.54%)p 0.01( 0.65%)d 0.12( 10.81%) 0.0000 0.0008 0.9311 -0.1357 0.0000 0.0000 -0.0073 0.0032 0.0233 0.0767 0.0000 0.0000 0.1679 -0.2188 -0.1791 67. (0.00006) RY*( 5) C 5 s( 0.00%)p 1.00( 15.93%)d 5.28( 84.07%) 68. (0.00006) RY*( 6) C 5 s( 1.03%)p 1.46( 1.50%)d94.75( 97.47%) 69. (0.00001) RY*( 7) C 5 s( 3.50%)p 0.32( 1.13%)d27.23( 95.37%) 70. (0.00001) RY*( 8) C 5 s( 4.95%)p 1.49( 7.38%)d17.73( 87.68%) 71. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 14.00%)d 6.14( 86.00%) 72. (0.00001) RY*(10) C 5 s( 99.76%)p 0.00( 0.04%)d 0.00( 0.19%) 73. (0.00144) RY*( 1) H 6 s( 99.27%)p 0.01( 0.73%) -0.0017 0.9963 0.0000 -0.0793 -0.0321 74. (0.00019) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 75. (0.00016) RY*( 3) H 6 s( 0.45%)p99.99( 99.55%) 0.0006 0.0668 0.0000 0.4857 0.8716 76. (0.00001) RY*( 4) H 6 s( 0.33%)p99.99( 99.67%) 77. (0.00198) RY*( 1) H 7 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0000 -0.0035 -0.0149 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%)p99.99( 99.99%) 80. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 81. (0.00131) RY*( 1) H 8 s( 99.96%)p 0.00( 0.04%) -0.0015 0.9998 0.0000 0.0000 -0.0207 82. (0.00021) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 83. (0.00008) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 84. (0.00001) RY*( 4) H 8 s( 0.09%)p99.99( 99.91%) 85. (0.00198) RY*( 1) H 9 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0000 0.0035 -0.0149 86. (0.00017) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 87. (0.00007) RY*( 3) H 9 s( 0.01%)p99.99( 99.99%) 88. (0.00001) RY*( 4) H 9 s( 0.06%)p99.99( 99.94%) 89. (0.00144) RY*( 1) H 10 s( 99.27%)p 0.01( 0.73%) -0.0017 0.9963 0.0000 0.0793 -0.0321 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( 0.45%)p99.99( 99.55%) 0.0006 0.0668 0.0000 -0.4857 0.8716 92. (0.00001) RY*( 4) H 10 s( 0.33%)p99.99( 99.67%) 93. (0.00012) RY*( 1) H 11 s( 99.90%)p 0.00( 0.10%) -0.0007 0.9995 0.0000 0.0000 0.0310 94. (0.00004) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 95. (0.00001) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 96. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 97. (0.00330) RY*( 1) B 12 s( 3.33%)p27.22( 90.55%)d 1.84( 6.12%) 0.0000 -0.0078 0.1736 0.0553 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.9515 0.0000 0.0000 0.0000 -0.0898 -0.2305 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 -0.0599 0.0000 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 0.9122 0.3189 0.0000 0.0000 0.0000 0.0000 0.0132 0.1277 0.0000 0.0000 0.0000 0.1152 0.1907 100. (0.00022) RY*( 4) B 12 s( 0.00%)p 1.00( 85.73%)d 0.17( 14.27%) 0.0000 0.0000 0.0000 0.0000 0.0421 0.9250 0.0000 0.0000 0.0000 0.0000 0.0000 0.3777 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( 94.11%)p 0.00( 0.02%)d 0.06( 5.87%) 0.0000 0.0025 -0.3177 0.9166 0.0000 0.0000 0.0000 0.0000 -0.0113 0.0104 0.0000 0.0000 0.0000 0.1985 -0.1389 103. (0.00008) RY*( 7) B 12 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 104. (0.00001) RY*( 8) B 12 s( 4.91%)p 0.25( 1.24%)d19.11( 93.85%) 105. (0.00001) RY*( 9) B 12 s( 4.31%)p 1.53( 6.60%)d20.69( 89.10%) 106. (0.00000) RY*(10) B 12 s( 0.00%)p 1.00( 14.31%)d 5.99( 85.69%) 107. (0.01821) BD*( 1) C 1 - C 2 ( 50.77%) 0.7125* C 1 s( 32.50%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 0.5698 -0.0200 0.0010 0.0000 0.0000 -0.0028 0.0270 0.8201 0.0353 0.0000 0.0000 0.0006 -0.0020 0.0212 ( 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 0.0575 0.0311 -0.7869 -0.0164 0.0000 0.0000 -0.0020 -0.0010 0.0179 108. (0.36758) BD*( 2) C 1 - C 2 ( 48.12%) 0.6937* C 1 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 ( 51.88%) -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 109. (0.01519) BD*( 1) C 1 - H 6 ( 40.59%) 0.6371* C 1 s( 25.40%)p 2.93( 74.55%)d 0.00( 0.05%) -0.0003 0.5040 -0.0051 -0.0025 0.0000 0.0000 0.7905 -0.0002 -0.3470 -0.0088 0.0000 0.0000 -0.0111 -0.0178 -0.0070 ( 59.41%) -0.7708* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0000 -0.0191 0.0100 110. (0.01031) BD*( 1) C 1 - B 12 ( 33.30%) 0.5771* C 1 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 0.6479 0.0159 0.0012 0.0000 0.0000 -0.6117 0.0293 -0.4525 -0.0090 0.0000 0.0000 0.0059 -0.0070 -0.0007 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.53%)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 111. (0.01838) BD*( 1) C 2 - C 3 ( 50.04%) 0.7074* C 2 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 0.0000 0.0000 -0.6872 -0.0034 0.4135 0.0325 0.0000 0.0000 -0.0146 -0.0133 -0.0016 ( 49.96%) -0.7068* C 3 s( 35.87%)p 1.79( 64.10%)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 112. (0.01842) BD*( 1) C 2 - H 7 ( 40.68%) 0.6378* C 2 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) 0.0003 -0.5180 -0.0134 0.0012 0.0000 0.0000 -0.7230 0.0089 -0.4561 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. (0.01838) BD*( 1) C 3 - C 4 ( 49.96%) 0.7068* C 3 s( 35.87%)p 1.79( 64.10%)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 4 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) 0.0001 -0.5960 0.0075 -0.0006 0.0000 0.0000 -0.6872 -0.0034 -0.4135 -0.0325 0.0000 0.0000 -0.0146 0.0133 0.0016 114. (0.01273) BD*( 1) C 3 - H 8 ( 40.56%) 0.6368* C 3 s( 28.24%)p 2.54( 71.72%)d 0.00( 0.04%) 0.0004 -0.5312 -0.0116 0.0020 0.0000 0.0000 0.0000 0.0000 -0.8468 0.0076 0.0000 0.0000 0.0000 0.0006 -0.0210 ( 59.44%) -0.7710* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 0.0000 0.0000 0.0217 115. (0.01821) 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 0.0000 0.0000 0.0575 0.0311 0.7869 0.0164 0.0000 0.0000 -0.0020 0.0010 -0.0179 ( 50.77%) -0.7125* C 5 s( 32.50%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 -0.5698 0.0200 -0.0010 0.0000 0.0000 -0.0028 0.0270 -0.8201 -0.0353 0.0000 0.0000 0.0006 0.0020 -0.0212 116. (0.36758) BD*( 2) C 4 - C 5 ( 51.88%) 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 0.9996 -0.0213 0.0000 0.0000 0.0000 0.0000 0.0031 -0.0171 0.0000 0.0000 0.0000 ( 48.12%) -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 0.9998 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0016 0.0185 0.0000 0.0000 0.0000 117. (0.01842) BD*( 1) C 4 - H 9 ( 40.68%) 0.6378* C 4 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) -0.0003 0.5180 0.0134 -0.0012 0.0000 0.0000 -0.7230 0.0089 0.4561 -0.0100 0.0000 0.0000 -0.0177 -0.0131 -0.0005 ( 59.32%) -0.7702* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0000 0.0187 -0.0116 118. (0.01519) BD*( 1) C 5 - H 10 ( 40.59%) 0.6371* C 5 s( 25.40%)p 2.93( 74.55%)d 0.00( 0.05%) -0.0003 0.5040 -0.0051 -0.0025 0.0000 0.0000 -0.7905 0.0002 -0.3470 -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 0.0191 0.0100 119. (0.01031) BD*( 1) C 5 - B 12 ( 33.30%) 0.5771* C 5 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 -0.6479 -0.0159 -0.0012 0.0000 0.0000 -0.6117 0.0293 0.4525 0.0090 0.0000 0.0000 0.0059 0.0070 0.0007 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.53%)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 120. (0.00489) BD*( 1) H 11 - B 12 ( 44.91%) 0.6702* H 11 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( 33.17%)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 -0.0016 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 2.4 270.0 1.6 90.0 4.0 173.7 90.0 3.9 2. BD ( 2) C 1 - C 2 2.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 4. BD ( 1) C 1 - B 12 122.4 270.0 128.4 270.0 5.9 61.9 90.0 4.4 5. BD ( 1) C 2 - C 3 60.2 270.0 57.1 270.0 3.1 116.1 90.0 3.7 7. BD ( 1) C 3 - C 4 119.8 270.0 116.1 270.0 3.7 57.1 90.0 3.1 9. BD ( 1) C 4 - C 5 177.6 270.0 173.7 270.0 3.9 1.6 270.0 4.0 10. BD ( 2) C 4 - C 5 177.6 270.0 90.0 0.0 90.0 90.0 0.0 90.0 13. BD ( 1) C 5 - B 12 122.4 90.0 128.4 90.0 5.9 61.9 270.0 4.4 21. LP ( 1) C 3 -- -- 90.0 0.0 -- -- -- -- 22. LP*( 1) B 12 -- -- 90.0 0.0 -- -- -- -- 108. BD*( 2) C 1 - C 2 2.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 116. BD*( 2) C 4 - C 5 177.6 270.0 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 0.63 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 6 0.89 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 7 1.32 1.11 0.034 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 8 2.33 1.11 0.045 1. BD ( 1) C 1 - C 2 /120. BD*( 1) H 11 - 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 24.26 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 6 / 33. RY*( 1) C 2 1.07 1.71 0.038 3. BD ( 1) C 1 - H 6 / 97. RY*( 1) B 12 0.54 1.20 0.023 3. BD ( 1) C 1 - H 6 /107. BD*( 1) C 1 - C 2 0.51 1.09 0.021 3. BD ( 1) C 1 - H 6 /110. BD*( 1) C 1 - B 12 1.32 1.03 0.033 3. BD ( 1) C 1 - H 6 /111. BD*( 1) C 2 - C 3 4.47 1.07 0.062 3. BD ( 1) C 1 - H 6 /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 1.20 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 / 73. RY*( 1) H 6 0.86 1.15 0.028 4. BD ( 1) C 1 - B 12 /107. BD*( 1) C 1 - C 2 4.65 1.12 0.065 4. BD ( 1) C 1 - B 12 /109. BD*( 1) C 1 - H 6 1.94 0.98 0.039 4. BD ( 1) C 1 - B 12 /112. BD*( 1) C 2 - H 7 4.26 0.96 0.057 4. BD ( 1) C 1 - B 12 /118. BD*( 1) C 5 - H 10 3.12 0.98 0.049 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 6 1.97 1.13 0.042 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 0.88 1.11 0.028 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.90 1.25 0.054 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 8 1.18 1.12 0.032 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 9 2.23 1.11 0.044 6. BD ( 1) C 2 - H 7 / 23. RY*( 1) C 1 0.90 1.78 0.036 6. BD ( 1) C 2 - H 7 / 43. RY*( 1) C 3 1.04 1.77 0.038 6. BD ( 1) C 2 - H 7 /107. BD*( 1) C 1 - C 2 0.60 1.12 0.023 6. BD ( 1) C 2 - H 7 /110. BD*( 1) C 1 - B 12 2.75 1.06 0.048 6. BD ( 1) C 2 - H 7 /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 2.90 1.25 0.054 7. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 7 2.23 1.11 0.044 7. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 8 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 9 0.88 1.11 0.028 7. BD ( 1) C 3 - C 4 /118. BD*( 1) C 5 - H 10 1.97 1.13 0.042 8. BD ( 1) C 3 - H 8 / 33. RY*( 1) C 2 1.08 1.74 0.039 8. BD ( 1) C 3 - H 8 / 53. RY*( 1) C 4 1.08 1.74 0.039 8. BD ( 1) C 3 - H 8 /107. BD*( 1) C 1 - C 2 3.37 1.12 0.055 8. BD ( 1) C 3 - H 8 /111. BD*( 1) C 2 - C 3 0.65 1.10 0.024 8. BD ( 1) C 3 - H 8 /113. BD*( 1) C 3 - C 4 0.65 1.10 0.024 8. BD ( 1) C 3 - H 8 /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 0.63 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 8 2.33 1.11 0.045 9. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 9 1.32 1.11 0.034 9. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - H 10 0.89 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 11 - B 12 1.12 1.16 0.032 10. BD ( 2) C 4 - C 5 / 21. LP ( 1) C 3 37.20 0.13 0.083 10. BD ( 2) C 4 - C 5 / 22. LP*( 1) B 12 24.26 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 9 / 43. RY*( 1) C 3 1.04 1.77 0.038 11. BD ( 1) C 4 - H 9 / 63. RY*( 1) C 5 0.90 1.78 0.036 11. BD ( 1) C 4 - H 9 /111. BD*( 1) C 2 - C 3 3.68 1.09 0.057 11. BD ( 1) C 4 - H 9 /115. BD*( 1) C 4 - C 5 0.60 1.12 0.023 11. BD ( 1) C 4 - H 9 /119. BD*( 1) C 5 - B 12 2.75 1.06 0.048 12. BD ( 1) C 5 - H 10 / 53. RY*( 1) C 4 1.07 1.71 0.038 12. BD ( 1) C 5 - H 10 / 97. RY*( 1) B 12 0.54 1.20 0.023 12. BD ( 1) C 5 - H 10 /110. BD*( 1) C 1 - B 12 0.94 1.03 0.028 12. BD ( 1) C 5 - H 10 /113. BD*( 1) C 3 - C 4 4.47 1.07 0.062 12. BD ( 1) C 5 - H 10 /115. BD*( 1) C 4 - C 5 0.51 1.09 0.021 12. BD ( 1) C 5 - H 10 /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 1.20 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 / 89. RY*( 1) H 10 0.86 1.15 0.028 13. BD ( 1) C 5 - B 12 /109. BD*( 1) C 1 - H 6 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 4.65 1.12 0.065 13. BD ( 1) C 5 - B 12 /117. BD*( 1) C 4 - H 9 4.26 0.96 0.057 13. BD ( 1) C 5 - B 12 /118. BD*( 1) C 5 - H 10 1.94 0.98 0.039 14. BD ( 1) H 11 - B 12 / 23. RY*( 1) C 1 0.81 1.64 0.033 14. BD ( 1) H 11 - B 12 / 63. RY*( 1) C 5 0.81 1.64 0.033 14. BD ( 1) H 11 - B 12 /107. BD*( 1) C 1 - C 2 2.86 0.97 0.047 14. BD ( 1) H 11 - B 12 /115. BD*( 1) C 4 - C 5 2.86 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 0.088 15. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 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 6 0.56 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 8 0.75 10.48 0.080 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 7 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 9 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 8 0.75 10.48 0.080 18. CR ( 1) C 4 /118. BD*( 1) C 5 - H 10 0.56 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 0.088 19. CR ( 1) C 5 /117. BD*( 1) C 4 - H 9 0.87 10.43 0.085 19. CR ( 1) C 5 /119. BD*( 1) C 5 - B 12 0.97 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 6 1.26 7.03 0.084 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 10 1.26 7.03 0.084 21. LP ( 1) C 3 / 35. RY*( 3) C 2 1.02 2.03 0.054 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 0.054 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 71.55 0.15 0.107 21. LP ( 1) C 3 /116. BD*( 2) C 4 - C 5 71.55 0.15 0.107 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 2 174.19 0.02 0.086 22. LP*( 1) B 12 /116. BD*( 2) C 4 - C 5 174.19 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 1.98271 -0.46501 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 1.76873 -0.02907 21(v),22(v),45(v),100(v) 108(g) 3. BD ( 1) C 1 - H 6 1.98421 -0.28859 111(v),110(g),33(v),119(v) 97(v),107(g) 4. BD ( 1) C 1 - B 12 1.96998 -0.31757 107(g),112(v),118(v),109(g) 34(v),33(v),73(v),64(v) 119(g) 5. BD ( 1) C 2 - C 3 1.97969 -0.46986 107(g),113(g),117(v),109(v) 54(v),23(v),114(g),112(g) 6. BD ( 1) C 2 - H 7 1.98568 -0.31398 113(v),110(v),43(v),23(v) 107(g) 7. BD ( 1) C 3 - C 4 1.97969 -0.46986 115(g),111(g),112(v),118(v) 34(v),63(v),114(g),117(g) 8. BD ( 1) C 3 - H 8 1.98505 -0.31756 107(v),115(v),33(v),53(v) 111(g),113(g) 9. BD ( 1) C 4 - C 5 1.98271 -0.46501 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 1.76873 -0.02907 21(v),22(v),45(v),100(v) 116(g) 11. BD ( 1) C 4 - H 9 1.98568 -0.31398 111(v),119(v),43(v),63(v) 115(g) 12. BD ( 1) C 5 - H 10 1.98421 -0.28859 113(v),119(g),53(v),110(v) 97(v),115(g) 13. BD ( 1) C 5 - B 12 1.96998 -0.31757 115(g),117(v),109(v),118(g) 54(v),53(v),89(v),24(v) 110(g) 14. BD ( 1) H 11 - B 12 1.98608 -0.17256 107(v),115(v),23(v),63(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 -9.83477 24(v),44(v),110(v),114(v) 113(v),109(v) 17. CR ( 1) C 3 1.99907 -9.82821 34(v),54(v),107(v),115(v) 112(v),117(v),37(v),57(v) 33(v),53(v) 18. CR ( 1) C 4 1.99910 -9.83477 64(v),44(v),119(v),114(v) 111(v),118(v) 19. CR ( 1) C 5 1.99902 -9.79408 54(v),98(v),119(g),113(v) 117(v),97(v) 20. CR ( 1) B 12 1.99907 -6.36951 109(v),118(v),107(v),115(v) 23(v),63(v) 21. LP ( 1) C 3 1.14703 0.09689 108(v),116(v),45(g),36(v) 56(v),35(v),55(v) 22. LP*( 1) B 12 0.57243 0.22263 108(v),116(v),100(g),27(v) 67(v) 23. RY*( 1) C 1 0.00345 1.46837 24. RY*( 2) C 1 0.00206 1.07533 25. RY*( 3) C 1 0.00089 1.23464 26. RY*( 4) C 1 0.00017 1.62221 27. RY*( 5) C 1 0.00006 1.93687 28. RY*( 6) C 1 0.00006 2.61663 29. RY*( 7) C 1 0.00001 2.42448 30. RY*( 8) C 1 0.00001 2.53965 31. RY*( 9) C 1 0.00000 1.98556 32. RY*( 10) C 1 0.00001 4.46460 33. RY*( 1) C 2 0.00520 1.41846 34. RY*( 2) C 2 0.00313 0.93066 35. RY*( 3) C 2 0.00098 2.12626 36. RY*( 4) C 2 0.00045 0.96158 37. RY*( 5) C 2 0.00030 1.40703 38. RY*( 6) C 2 0.00013 2.44271 39. RY*( 7) C 2 0.00005 3.88124 40. RY*( 8) C 2 0.00001 2.73468 41. RY*( 9) C 2 0.00001 2.92229 42. RY*( 10) C 2 0.00000 1.99294 43. RY*( 1) C 3 0.00435 1.45212 44. RY*( 2) C 3 0.00250 0.91390 45. RY*( 3) C 3 0.00126 0.88077 46. RY*( 4) C 3 0.00052 2.15627 47. RY*( 5) C 3 0.00036 1.23344 48. RY*( 6) C 3 0.00012 2.60830 49. RY*( 7) C 3 0.00005 3.76096 50. RY*( 8) C 3 0.00001 3.23274 51. RY*( 9) C 3 0.00000 2.05249 52. RY*( 10) C 3 0.00001 2.59331 53. RY*( 1) C 4 0.00520 1.41846 54. RY*( 2) C 4 0.00313 0.93066 55. RY*( 3) C 4 0.00098 2.12626 56. RY*( 4) C 4 0.00045 0.96158 57. RY*( 5) C 4 0.00030 1.40703 58. RY*( 6) C 4 0.00013 2.44271 59. RY*( 7) C 4 0.00005 3.88124 60. RY*( 8) C 4 0.00001 2.73468 61. RY*( 9) C 4 0.00001 2.92229 62. RY*( 10) C 4 0.00000 1.99294 63. RY*( 1) C 5 0.00345 1.46837 64. RY*( 2) C 5 0.00206 1.07533 65. RY*( 3) C 5 0.00089 1.23464 66. RY*( 4) C 5 0.00017 1.62221 67. RY*( 5) C 5 0.00006 1.93687 68. RY*( 6) C 5 0.00006 2.61663 69. RY*( 7) C 5 0.00001 2.42448 70. RY*( 8) C 5 0.00001 2.53965 71. RY*( 9) C 5 0.00000 1.98556 72. RY*( 10) C 5 0.00001 4.46460 73. RY*( 1) H 6 0.00144 0.83142 74. RY*( 2) H 6 0.00019 2.42944 75. RY*( 3) H 6 0.00016 2.65087 76. RY*( 4) H 6 0.00001 3.18063 77. RY*( 1) H 7 0.00198 0.76309 78. RY*( 2) H 7 0.00017 2.41159 79. RY*( 3) H 7 0.00007 2.71220 80. RY*( 4) H 7 0.00001 3.18090 81. RY*( 1) H 8 0.00131 0.75701 82. RY*( 2) H 8 0.00021 2.41611 83. RY*( 3) H 8 0.00008 2.71356 84. RY*( 4) H 8 0.00001 3.18652 85. RY*( 1) H 9 0.00198 0.76309 86. RY*( 2) H 9 0.00017 2.41159 87. RY*( 3) H 9 0.00007 2.71220 88. RY*( 4) H 9 0.00001 3.18090 89. RY*( 1) H 10 0.00144 0.83142 90. RY*( 2) H 10 0.00019 2.42944 91. RY*( 3) H 10 0.00016 2.65087 92. RY*( 4) H 10 0.00001 3.18063 93. RY*( 1) H 11 0.00012 0.94482 94. RY*( 2) H 11 0.00004 2.43479 95. RY*( 3) H 11 0.00001 2.60787 96. RY*( 4) H 11 0.00001 3.11694 97. RY*( 1) B 12 0.00330 0.90918 98. RY*( 2) B 12 0.00207 0.64585 99. RY*( 3) B 12 0.00025 0.87116 100. RY*( 4) B 12 0.00022 0.81832 101. RY*( 5) B 12 0.00022 1.75808 102. RY*( 6) B 12 0.00013 3.59419 103. RY*( 7) B 12 0.00008 2.22549 104. RY*( 8) B 12 0.00001 2.02926 105. RY*( 9) B 12 0.00001 2.15993 106. RY*( 10) B 12 0.00000 1.59143 107. BD*( 1) C 1 - C 2 0.01821 0.80132 108. BD*( 2) C 1 - C 2 0.36758 0.24762 116(r),22(v),21(v),36(g) 25(g) 109. BD*( 1) C 1 - H 6 0.01519 0.65958 110. BD*( 1) C 1 - B 12 0.01031 0.74528 111. BD*( 1) C 2 - C 3 0.01838 0.78083 112. BD*( 1) C 2 - H 7 0.01842 0.64038 113. BD*( 1) C 3 - C 4 0.01838 0.78083 114. BD*( 1) C 3 - H 8 0.01273 0.64576 115. BD*( 1) C 4 - C 5 0.01821 0.80132 116. BD*( 2) C 4 - C 5 0.36758 0.24762 108(r),22(v),21(v),56(g) 65(g) 117. BD*( 1) C 4 - H 9 0.01842 0.64038 118. BD*( 1) C 5 - H 10 0.01519 0.65958 119. BD*( 1) C 5 - B 12 0.01031 0.74528 120. BD*( 1) H 11 - B 12 0.00489 0.69177 ------------------------------- Total Lewis 40.45454 ( 96.3203%) Valence non-Lewis 1.48623 ( 3.5387%) Rydberg non-Lewis 0.05922 ( 0.1410%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 1|1| IMPERIAL COLLEGE-CHWS-261|SP|RB3LYP|6-31G(d,p)|C5H6B1(1-)|WLL12|2 1-Oct-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Bor atabenzene MO||-1,1|C,0,0.,1.2776949,-0.7205842|C,0,0.,1.21942772,0.67 703566|C,0,0.,0.,1.37520364|C,0,0.,-1.21942772,0.67703566|C,0,0.,-1.27 76949,-0.7205842|H,0,0.,2.28259709,-1.16010361|H,0,0.,2.14196639,1.270 4296|H,0,0.,0.,2.46669505|H,0,0.,-2.14196639,1.2704296|H,0,0.,-2.28259 709,-1.16010361|H,0,0.,0.,-2.75139098|B,0,0.,0.,-1.53291907||Version=E M64W-G09RevD.01|State=1-A1|HF=-219.0205306|RMSD=7.876e-009|Dipole=0.,0 .,1.1194664|Quadrupole=2.4455434,1.0468551,-3.4923985,0.,0.,0.|PG=C02V [C2(H1B1C1H1),SGV(C4H4)]||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 14:21:46 2014.