Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5764. 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_borazine_opt_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; ----------- Borazine MO ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 2.64594 0. H 2.09504 1.20957 0. H 2.29145 -1.32297 0. H 0. -2.41914 0. H -2.29145 -1.32297 0. H -2.09504 1.20957 0. N 0. -1.40944 0. N 1.22061 0.70472 0. N -1.22061 0.70472 0. B -1.25646 -0.72542 0. B 0. 1.45084 0. B 1.25646 -0.72542 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.645942 0.000000 2 1 0 2.095039 1.209572 0.000000 3 1 0 2.291453 -1.322971 0.000000 4 1 0 0.000000 -2.419143 0.000000 5 1 0 -2.291453 -1.322971 0.000000 6 1 0 -2.095039 1.209572 0.000000 7 7 0 0.000000 -1.409444 0.000000 8 7 0 1.220614 0.704722 0.000000 9 7 0 -1.220614 0.704722 0.000000 10 5 0 -1.256460 -0.725418 0.000000 11 5 0 0.000000 1.450835 0.000000 12 5 0 1.256460 -0.725418 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540148 0.000000 3 H 4.582907 2.540148 0.000000 4 H 5.065085 4.190079 2.540148 0.000000 5 H 4.582907 5.065085 4.582907 2.540148 0.000000 6 H 2.540148 4.190079 5.065085 4.190079 2.540148 7 N 4.055386 3.353868 2.293084 1.009699 2.293084 8 N 2.293084 1.009699 2.293084 3.353868 4.055386 9 N 2.293084 3.353868 4.055386 3.353868 2.293084 10 B 3.597883 3.869978 3.597883 2.108885 1.195107 11 B 1.195107 2.108885 3.597883 3.869978 3.597883 12 B 3.597883 2.108885 1.195107 2.108885 3.597883 6 7 8 9 10 6 H 0.000000 7 N 3.353868 0.000000 8 N 3.353868 2.441229 0.000000 9 N 1.009699 2.441229 2.441229 0.000000 10 B 2.108885 1.430589 2.860279 1.430589 0.000000 11 B 2.108885 2.860279 1.430589 1.430589 2.512920 12 B 3.869978 1.430589 1.430589 2.860279 2.512920 11 12 11 B 0.000000 12 B 2.512920 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 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 1 0 0.000000 -2.645942 0.000000 2 1 0 2.095039 -1.209572 0.000000 3 1 0 2.291453 1.322971 0.000000 4 1 0 0.000000 2.419143 0.000000 5 1 0 -2.291453 1.322971 0.000000 6 1 0 -2.095039 -1.209572 0.000000 7 7 0 0.000000 1.409444 0.000000 8 7 0 1.220614 -0.704722 0.000000 9 7 0 -1.220614 -0.704722 0.000000 10 5 0 -1.256460 0.725418 0.000000 11 5 0 0.000000 -1.450835 0.000000 12 5 0 1.256460 0.725418 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688809 5.2688809 2.6344405 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 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 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 38 symmetry adapted basis functions of B1 symmetry. There are 18 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 197.7508666339 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33472998. 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) = -242.684588060 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83516 -0.83516 -0.55136 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43403 -0.43403 -0.43201 Alpha occ. eigenvalues -- -0.38644 -0.36133 -0.31992 -0.31992 -0.27593 Alpha occ. eigenvalues -- -0.27593 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08953 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12499 0.16901 0.19642 0.19642 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28702 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42109 0.45504 0.45504 0.47912 0.47912 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63686 0.67019 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79019 0.79019 0.83801 Alpha virt. eigenvalues -- 0.83801 0.87421 0.88030 0.88504 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07217 1.07217 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12897 1.20963 1.20963 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30853 1.30853 1.31035 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49850 1.66277 1.74479 1.74479 Alpha virt. eigenvalues -- 1.80268 1.80268 1.84801 1.84801 1.91405 Alpha virt. eigenvalues -- 1.93280 1.93280 1.98913 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32506 2.33075 2.33075 2.34720 Alpha virt. eigenvalues -- 2.34720 2.35662 2.37698 2.37698 2.44111 Alpha virt. eigenvalues -- 2.47257 2.49612 2.49612 2.59838 2.59838 Alpha virt. eigenvalues -- 2.71125 2.71125 2.73530 2.90046 2.90046 Alpha virt. eigenvalues -- 2.90132 3.11332 3.14806 3.14806 3.15227 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56577 3.62924 3.62924 Alpha virt. eigenvalues -- 4.02045 4.16628 4.16628 4.31318 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 1 1 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00000 2 2S 0.00000 0.00000 0.00006 0.00410 0.00000 3 3PX -0.00001 0.00000 0.00000 0.00000 -0.00009 4 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00015 -0.00009 0.00014 -0.00023 -0.00002 7 2S -0.00027 0.00016 -0.00033 0.00026 -0.00040 8 3PX 0.00007 -0.00004 0.00003 -0.00021 0.00004 9 3PY -0.00004 0.00002 -0.00002 0.00012 -0.00034 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00052 12 2S 0.00000 0.00000 0.00006 0.00410 0.00031 13 3PX 0.00001 0.00001 0.00002 0.00001 0.00010 14 3PY 0.00001 0.00000 0.00001 0.00001 0.00011 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00017 0.00014 -0.00023 0.00000 17 2S 0.00000 -0.00031 -0.00033 0.00026 0.00000 18 3PX -0.00001 0.00000 0.00000 0.00000 -0.00056 19 3PY 0.00000 0.00009 0.00004 -0.00024 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00001 0.00000 0.00001 -0.00061 -0.00052 22 2S 0.00000 0.00000 0.00006 0.00410 -0.00031 23 3PX 0.00001 -0.00001 -0.00002 -0.00001 0.00010 24 3PY -0.00001 0.00000 0.00001 0.00001 -0.00011 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00015 -0.00009 0.00014 -0.00023 0.00002 27 2S 0.00027 0.00016 -0.00033 0.00026 0.00040 28 3PX 0.00007 0.00004 -0.00003 0.00021 0.00004 29 3PY 0.00004 0.00002 -0.00002 0.00012 0.00034 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00000 32 2S 0.00000 0.02840 0.02017 0.00097 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 -0.00027 34 2PY 0.00000 0.00038 0.00025 -0.00038 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00368 0.00246 -0.00857 0.00000 37 3PX -0.00003 0.00000 0.00000 0.00000 0.00318 38 3PY 0.00000 -0.00011 0.00010 0.00492 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00705 -0.00501 0.00042 0.00000 41 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00000 42 4ZZ 0.00000 -0.00693 -0.00486 0.00066 0.00000 43 4XY 0.00003 0.00000 0.00000 0.00000 0.00035 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.70187 -0.40522 0.57308 -0.00007 0.00025 47 2S 0.02460 -0.01420 0.02017 0.00097 0.00013 48 2PX 0.00028 -0.00016 0.00021 -0.00033 0.00003 49 2PY -0.00016 0.00009 -0.00012 0.00019 -0.00017 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00318 -0.00184 0.00246 -0.00857 -0.00102 52 3PX -0.00009 0.00004 0.00009 0.00426 0.00020 53 3PY 0.00004 -0.00005 -0.00005 -0.00246 0.00172 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00594 0.00345 -0.00493 0.00015 0.00049 56 4YY -0.00607 0.00347 -0.00499 0.00033 0.00013 57 4ZZ -0.00600 0.00346 -0.00486 0.00066 -0.00004 58 4XY -0.00010 0.00007 -0.00005 0.00018 -0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S -0.70187 -0.40522 0.57308 -0.00007 -0.00025 62 2S -0.02460 -0.01420 0.02017 0.00097 -0.00013 63 2PX 0.00028 0.00016 -0.00021 0.00033 0.00003 64 2PY 0.00016 0.00009 -0.00012 0.00019 0.00017 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00318 -0.00184 0.00246 -0.00857 0.00102 67 3PX -0.00009 -0.00004 -0.00009 -0.00426 0.00020 68 3PY -0.00004 -0.00005 -0.00005 -0.00246 -0.00172 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00594 0.00345 -0.00493 0.00015 -0.00049 71 4YY 0.00607 0.00347 -0.00499 0.00033 -0.00013 72 4ZZ 0.00600 0.00346 -0.00486 0.00066 0.00004 73 4XY -0.00010 -0.00007 0.00005 -0.00018 -0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 B 1S 0.00000 0.00000 0.00001 0.57325 0.70198 77 2S -0.00010 0.00006 0.00022 0.03277 0.03997 78 2PX -0.00001 0.00028 0.00025 0.00139 0.00105 79 2PY 0.00028 0.00032 -0.00015 -0.00080 -0.00054 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00041 -0.00024 -0.00054 -0.00460 -0.00844 82 3PX 0.00002 -0.00022 -0.00007 0.00490 -0.00198 83 3PY -0.00022 -0.00023 0.00004 -0.00283 0.00169 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00002 0.00019 0.00011 -0.00456 -0.00672 86 4YY -0.00021 -0.00008 0.00021 -0.00478 -0.00603 87 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 -0.00726 88 4XY 0.00000 0.00013 0.00009 -0.00022 0.00025 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 B 1S 0.00000 0.00000 0.00001 0.57325 0.00000 92 2S 0.00000 -0.00012 0.00022 0.03277 0.00000 93 2PX 0.00048 0.00000 0.00000 0.00000 0.00011 94 2PY 0.00000 -0.00017 0.00029 0.00160 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00048 -0.00054 -0.00460 0.00000 97 3PX -0.00036 0.00000 0.00000 0.00000 0.00094 98 3PY 0.00000 0.00015 -0.00008 0.00566 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00018 0.00025 -0.00489 0.00000 101 4YY 0.00000 -0.00004 0.00007 -0.00446 0.00000 102 4ZZ 0.00000 0.00005 -0.00006 -0.00588 0.00000 103 4XY 0.00023 0.00000 0.00000 0.00000 -0.00044 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 0.00001 0.57325 -0.70198 107 2S 0.00010 0.00006 0.00022 0.03277 -0.03997 108 2PX -0.00001 -0.00028 -0.00025 -0.00139 0.00105 109 2PY -0.00028 0.00032 -0.00015 -0.00080 0.00054 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00041 -0.00024 -0.00054 -0.00460 0.00844 112 3PX 0.00002 0.00022 0.00007 -0.00490 -0.00198 113 3PY 0.00022 -0.00023 0.00004 -0.00283 -0.00169 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00002 0.00019 0.00011 -0.00456 0.00672 116 4YY 0.00021 -0.00008 0.00021 -0.00478 0.00603 117 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 0.00726 118 4XY 0.00000 -0.00013 -0.00009 0.00022 0.00025 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (E')--O (A1')--O (E')--O (E')--O (A1')--O Eigenvalues -- -6.74679 -0.88856 -0.83516 -0.83516 -0.55136 1 1 H 1S -0.00059 0.01312 0.00000 -0.01366 0.01441 2 2S -0.00036 -0.00098 0.00000 0.00201 0.00444 3 3PX 0.00000 0.00000 0.00170 0.00000 0.00000 4 3PY 0.00017 0.00180 0.00000 -0.00212 0.00219 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00001 0.07131 0.11689 -0.06749 0.15888 7 2S 0.00023 0.00670 0.02433 -0.01405 0.08547 8 3PX -0.00034 -0.00817 -0.01291 0.00747 -0.00723 9 3PY -0.00036 0.00472 0.00747 -0.00428 0.00417 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00030 0.01312 0.01183 0.00683 0.01441 12 2S 0.00018 -0.00098 -0.00174 -0.00101 0.00444 13 3PX 0.00011 -0.00156 -0.00117 -0.00165 -0.00190 14 3PY -0.00003 -0.00090 -0.00165 0.00074 -0.00110 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00003 0.07131 0.00000 0.13497 0.15888 17 2S -0.00046 0.00670 0.00000 0.02810 0.08547 18 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 19 3PY 0.00024 -0.00944 0.00000 -0.01722 -0.00835 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00030 0.01312 -0.01183 0.00683 0.01441 22 2S 0.00018 -0.00098 0.00174 -0.00101 0.00444 23 3PX -0.00011 0.00156 -0.00117 0.00165 0.00190 24 3PY -0.00003 -0.00090 0.00165 0.00074 -0.00110 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 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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 0.00350 117 4ZZ -0.00014 0.00100 118 4XY 0.00000 0.00000 0.00347 119 4XZ 0.00000 0.00000 0.00000 0.00093 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 Gross orbital populations: 1 1 1 H 1S 0.52870 2 2S 0.55198 3 3PX 0.00042 4 3PY 0.00513 5 3PZ 0.00052 6 2 H 1S 0.52088 7 2S 0.20144 8 3PX 0.01221 9 3PY 0.00807 10 3PZ 0.00700 11 3 H 1S 0.52870 12 2S 0.55198 13 3PX 0.00395 14 3PY 0.00160 15 3PZ 0.00052 16 4 H 1S 0.52088 17 2S 0.20144 18 3PX 0.00600 19 3PY 0.01428 20 3PZ 0.00700 21 5 H 1S 0.52870 22 2S 0.55198 23 3PX 0.00395 24 3PY 0.00160 25 3PZ 0.00052 26 6 H 1S 0.52088 27 2S 0.20144 28 3PX 0.01221 29 3PY 0.00807 30 3PZ 0.00700 31 7 N 1S 1.99164 32 2S 0.77181 33 2PX 0.88748 34 2PY 0.80680 35 2PZ 0.86381 36 3S 0.79853 37 3PX 0.33527 38 3PY 0.34996 39 3PZ 0.68626 40 4XX -0.00295 41 4YY -0.00371 42 4ZZ -0.01870 43 4XY 0.00303 44 4XZ 0.00113 45 4YZ 0.00056 46 8 N 1S 1.99164 47 2S 0.77181 48 2PX 0.82697 49 2PY 0.86731 50 2PZ 0.86381 51 3S 0.79853 52 3PX 0.34629 53 3PY 0.33895 54 3PZ 0.68626 55 4XX -0.00543 56 4YY -0.00505 57 4ZZ -0.01870 58 4XY 0.00683 59 4XZ 0.00070 60 4YZ 0.00099 61 9 N 1S 1.99164 62 2S 0.77181 63 2PX 0.82697 64 2PY 0.86731 65 2PZ 0.86381 66 3S 0.79853 67 3PX 0.34629 68 3PY 0.33895 69 3PZ 0.68626 70 4XX -0.00543 71 4YY -0.00505 72 4ZZ -0.01870 73 4XY 0.00683 74 4XZ 0.00070 75 4YZ 0.00099 76 10 B 1S 1.99177 77 2S 0.54677 78 2PX 0.63445 79 2PY 0.61135 80 2PZ 0.25166 81 3S 0.24550 82 3PX 0.09920 83 3PY 0.05927 84 3PZ 0.16725 85 4XX 0.02597 86 4YY 0.02927 87 4ZZ -0.02133 88 4XY 0.02978 89 4XZ 0.00820 90 4YZ 0.01361 91 11 B 1S 1.99177 92 2S 0.54677 93 2PX 0.59979 94 2PY 0.64601 95 2PZ 0.25166 96 3S 0.24550 97 3PX 0.03930 98 3PY 0.11916 99 3PZ 0.16725 100 4XX 0.02928 101 4YY 0.02268 102 4ZZ -0.02133 103 4XY 0.03307 104 4XZ 0.01632 105 4YZ 0.00550 106 12 B 1S 1.99177 107 2S 0.54677 108 2PX 0.63445 109 2PY 0.61135 110 2PZ 0.25166 111 3S 0.24550 112 3PX 0.09920 113 3PY 0.05927 114 3PZ 0.16725 115 4XX 0.02597 116 4YY 0.02927 117 4ZZ -0.02133 118 4XY 0.02978 119 4XZ 0.00820 120 4YZ 0.01361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779611 -0.003445 -0.000098 0.000008 -0.000098 -0.003445 2 H -0.003445 0.455265 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779611 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455265 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779611 -0.003445 6 H -0.003445 -0.000107 0.000008 -0.000107 -0.003445 0.455265 7 N -0.000062 0.002242 -0.037326 0.356210 -0.037326 0.002242 8 N -0.037326 0.356210 -0.037326 0.002242 -0.000062 0.002242 9 N -0.037326 0.002242 -0.000062 0.002242 -0.037326 0.356210 10 B 0.002908 0.000832 0.002908 -0.030046 0.383119 -0.030046 11 B 0.383119 -0.030046 0.002908 0.000832 0.002908 -0.030046 12 B 0.002908 -0.030046 0.383119 -0.030046 0.002908 0.000832 7 8 9 10 11 12 1 H -0.000062 -0.037326 -0.037326 0.002908 0.383119 0.002908 2 H 0.002242 0.356210 0.002242 0.000832 -0.030046 -0.030046 3 H -0.037326 -0.037326 -0.000062 0.002908 0.002908 0.383119 4 H 0.356210 0.002242 0.002242 -0.030046 0.000832 -0.030046 5 H -0.037326 -0.000062 -0.037326 0.383119 0.002908 0.002908 6 H 0.002242 0.002242 0.356210 -0.030046 -0.030046 0.000832 7 N 6.334872 -0.026647 -0.026647 0.460198 -0.017044 0.460198 8 N -0.026647 6.334872 -0.026647 -0.017044 0.460198 0.460198 9 N -0.026647 -0.026647 6.334872 0.460198 0.460198 -0.017044 10 B 0.460198 -0.017044 0.460198 3.477733 -0.009014 -0.009014 11 B -0.017044 0.460198 0.460198 -0.009014 3.477733 -0.009014 12 B 0.460198 0.460198 -0.017044 -0.009014 -0.009014 3.477733 Mulliken charges: 1 1 H -0.086754 2 H 0.250397 3 H -0.086754 4 H 0.250397 5 H -0.086754 6 H 0.250397 7 N -0.470912 8 N -0.470912 9 N -0.470912 10 B 0.307269 11 B 0.307269 12 B 0.307269 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220515 8 N -0.220515 9 N -0.220515 10 B 0.220515 11 B 0.220515 12 B 0.220515 Electronic spatial extent (au): = 476.2366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2456 YY= -33.2456 ZZ= -36.8210 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1918 YY= 1.1918 ZZ= -2.3837 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3963 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3963 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8714 YYYY= -303.8714 ZZZZ= -36.6042 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2905 XXZZ= -61.7532 YYZZ= -61.7532 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977508666339D+02 E-N=-9.595041620533D+02 KE= 2.403803422503D+02 Symmetry A1 KE= 1.512551958902D+02 Symmetry A2 KE= 2.950947513761D+00 Symmetry B1 KE= 8.093700601287D+01 Symmetry B2 KE= 5.237192833374D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315462 21.954826 2 (E')--O -14.315462 21.954826 3 (A1')--O -14.315459 21.954758 4 (A1')--O -6.746798 10.796649 5 (E')--O -6.746790 10.794923 6 (E')--O -6.746790 10.794923 7 (A1')--O -0.888555 1.825034 8 (E')--O -0.835158 1.979264 9 (E')--O -0.835158 1.979264 10 (A1')--O -0.551360 1.276553 11 (E')--O -0.524557 1.473234 12 (E')--O -0.524557 1.473234 13 (E')--O -0.434033 1.481389 14 (E')--O -0.434033 1.481389 15 (A2')--O -0.432010 1.596653 16 (A1')--O -0.386442 0.902754 17 (A2")--O -0.361335 1.143123 18 (E')--O -0.319920 1.188215 19 (E')--O -0.319920 1.188215 20 (E")--O -0.275928 1.475474 21 (E")--O -0.275928 1.475474 22 (E")--V 0.024230 1.052985 23 (E")--V 0.024230 1.052985 24 (A1')--V 0.089527 1.039892 25 (E')--V 0.118250 1.085547 26 (E')--V 0.118250 1.085547 27 (A2")--V 0.124990 1.392553 28 (A1')--V 0.169011 1.092013 29 (E')--V 0.196421 1.111672 30 (E')--V 0.196421 1.111672 31 (A2')--V 0.242533 0.752666 32 (E')--V 0.271831 1.069739 33 (E')--V 0.271831 1.069739 34 (A1')--V 0.287016 1.027221 35 (E')--V 0.345621 1.607828 36 (E')--V 0.345621 1.607828 37 (A2")--V 0.421090 1.588725 38 (E')--V 0.455041 1.253724 39 (E')--V 0.455041 1.253724 40 (E")--V 0.479115 1.516989 41 (E")--V 0.479115 1.516989 42 (A1')--V 0.500909 1.391655 43 (E')--V 0.553086 2.133329 44 (E')--V 0.553086 2.133329 45 (A1')--V 0.636855 3.007574 46 (A2')--V 0.670189 2.913991 47 (E')--V 0.763908 2.072836 48 (E')--V 0.763908 2.072836 49 (E")--V 0.790186 2.857708 50 (E")--V 0.790186 2.857708 51 (E')--V 0.838009 2.552782 52 (E')--V 0.838009 2.552782 53 (A1')--V 0.874208 1.926056 54 (A2")--V 0.880300 2.876436 55 (A1')--V 0.885038 2.847615 56 (E')--V 0.889084 2.602136 57 (E')--V 0.889084 2.602136 58 (A2')--V 1.020882 2.261581 59 (E')--V 1.072169 2.406987 60 (E')--V 1.072169 2.406987 61 (A1")--V 1.093473 2.039203 62 (A1')--V 1.110882 2.632463 63 (A2")--V 1.128968 2.032483 64 (E")--V 1.209630 2.101174 65 (E")--V 1.209630 2.101174 66 (E')--V 1.247137 2.313113 67 (E')--V 1.247137 2.313113 68 (E")--V 1.308531 2.291447 69 (E")--V 1.308531 2.291447 70 (A1')--V 1.310347 2.176755 71 (E')--V 1.421700 2.745533 72 (E')--V 1.421700 2.745533 73 (A1')--V 1.498499 2.514531 74 (A2')--V 1.662770 3.325477 75 (E')--V 1.744792 3.159169 76 (E')--V 1.744792 3.159169 77 (E')--V 1.802684 3.023904 78 (E')--V 1.802684 3.023904 79 (E")--V 1.848013 2.818063 80 (E")--V 1.848013 2.818063 81 (A2")--V 1.914046 2.886481 82 (E')--V 1.932798 3.310652 83 (E')--V 1.932798 3.310652 84 (A1')--V 1.989131 3.270386 85 (E")--V 2.148760 3.311274 86 (E")--V 2.148760 3.311274 87 (A2')--V 2.299264 3.603881 88 (A2")--V 2.325057 3.123946 89 (E')--V 2.330752 3.548035 90 (E')--V 2.330752 3.548035 91 (E")--V 2.347202 3.141070 92 (E")--V 2.347202 3.141070 93 (A1')--V 2.356622 3.796483 94 (E')--V 2.376979 3.711797 95 (E')--V 2.376979 3.711797 96 (A2')--V 2.441105 3.419803 97 (A1")--V 2.472575 3.627511 98 (E')--V 2.496125 3.783778 99 (E')--V 2.496125 3.783778 100 (E")--V 2.598375 3.553959 101 (E")--V 2.598375 3.553959 102 (E')--V 2.711250 4.140643 103 (E')--V 2.711250 4.140643 104 (A2")--V 2.735296 3.729400 105 (E')--V 2.900459 4.501634 106 (E')--V 2.900459 4.501634 107 (A1')--V 2.901325 4.661509 108 (A2')--V 3.113316 4.564225 109 (E')--V 3.148059 4.608668 110 (E')--V 3.148059 4.608668 111 (A1')--V 3.152268 5.005733 112 (E')--V 3.442164 5.692689 113 (E')--V 3.442164 5.692689 114 (A1')--V 3.565773 6.696741 115 (E')--V 3.629241 7.638306 116 (E')--V 3.629241 7.638306 117 (A1')--V 4.020452 7.867487 118 (E')--V 4.166284 9.795276 119 (E')--V 4.166284 9.795276 120 (A1')--V 4.313183 8.871160 Total kinetic energy from orbitals= 2.403803422503D+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: Borazine 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 H 1 S Val( 1S) 1.07585 0.00993 2 H 1 S Ryd( 2S) 0.00025 0.73751 3 H 1 px Ryd( 2p) 0.00001 2.39942 4 H 1 py Ryd( 2p) 0.00042 2.96304 5 H 1 pz Ryd( 2p) 0.00001 2.22592 6 H 2 S Val( 1S) 0.56572 0.16532 7 H 2 S Ryd( 2S) 0.00101 0.62896 8 H 2 px Ryd( 2p) 0.00049 2.94733 9 H 2 py Ryd( 2p) 0.00040 2.65623 10 H 2 pz Ryd( 2p) 0.00039 2.26813 11 H 3 S Val( 1S) 1.07585 0.00993 12 H 3 S Ryd( 2S) 0.00025 0.73751 13 H 3 px Ryd( 2p) 0.00032 2.82213 14 H 3 py Ryd( 2p) 0.00011 2.54032 15 H 3 pz Ryd( 2p) 0.00001 2.22592 16 H 4 S Val( 1S) 0.56572 0.16532 17 H 4 S Ryd( 2S) 0.00101 0.62896 18 H 4 px Ryd( 2p) 0.00035 2.51068 19 H 4 py Ryd( 2p) 0.00053 3.09288 20 H 4 pz Ryd( 2p) 0.00039 2.26813 21 H 5 S Val( 1S) 1.07585 0.00993 22 H 5 S Ryd( 2S) 0.00025 0.73751 23 H 5 px Ryd( 2p) 0.00032 2.82213 24 H 5 py Ryd( 2p) 0.00011 2.54032 25 H 5 pz Ryd( 2p) 0.00001 2.22592 26 H 6 S Val( 1S) 0.56572 0.16532 27 H 6 S Ryd( 2S) 0.00101 0.62896 28 H 6 px Ryd( 2p) 0.00049 2.94733 29 H 6 py Ryd( 2p) 0.00040 2.65623 30 H 6 pz Ryd( 2p) 0.00039 2.26813 31 N 7 S Cor( 1S) 1.99943 -14.13060 32 N 7 S Val( 2S) 1.38320 -0.58958 33 N 7 S Ryd( 3S) 0.00034 1.59068 34 N 7 S Ryd( 4S) 0.00002 3.78970 35 N 7 px Val( 2p) 1.60175 -0.28168 36 N 7 px Ryd( 3p) 0.00094 1.15451 37 N 7 py Val( 2p) 1.48621 -0.22335 38 N 7 py Ryd( 3p) 0.00238 1.28110 39 N 7 pz Val( 2p) 1.62703 -0.22314 40 N 7 pz Ryd( 3p) 0.00005 0.82007 41 N 7 dxy Ryd( 3d) 0.00014 2.54172 42 N 7 dxz Ryd( 3d) 0.00004 1.98334 43 N 7 dyz Ryd( 3d) 0.00007 1.94402 44 N 7 dx2y2 Ryd( 3d) 0.00039 2.73160 45 N 7 dz2 Ryd( 3d) 0.00040 2.36145 46 N 8 S Cor( 1S) 1.99943 -14.13060 47 N 8 S Val( 2S) 1.38320 -0.58958 48 N 8 S Ryd( 3S) 0.00034 1.59068 49 N 8 S Ryd( 4S) 0.00002 3.78970 50 N 8 px Val( 2p) 1.51509 -0.23793 51 N 8 px Ryd( 3p) 0.00202 1.24946 52 N 8 py Val( 2p) 1.57286 -0.26710 53 N 8 py Ryd( 3p) 0.00130 1.18616 54 N 8 pz Val( 2p) 1.62703 -0.22314 55 N 8 pz Ryd( 3p) 0.00005 0.82007 56 N 8 dxy Ryd( 3d) 0.00033 2.68413 57 N 8 dxz Ryd( 3d) 0.00006 1.95385 58 N 8 dyz Ryd( 3d) 0.00005 1.97351 59 N 8 dx2y2 Ryd( 3d) 0.00021 2.58919 60 N 8 dz2 Ryd( 3d) 0.00040 2.36145 61 N 9 S Cor( 1S) 1.99943 -14.13060 62 N 9 S Val( 2S) 1.38320 -0.58958 63 N 9 S Ryd( 3S) 0.00034 1.59068 64 N 9 S Ryd( 4S) 0.00002 3.78970 65 N 9 px Val( 2p) 1.51509 -0.23793 66 N 9 px Ryd( 3p) 0.00202 1.24946 67 N 9 py Val( 2p) 1.57286 -0.26710 68 N 9 py Ryd( 3p) 0.00130 1.18616 69 N 9 pz Val( 2p) 1.62703 -0.22314 70 N 9 pz Ryd( 3p) 0.00005 0.82007 71 N 9 dxy Ryd( 3d) 0.00033 2.68413 72 N 9 dxz Ryd( 3d) 0.00006 1.95385 73 N 9 dyz Ryd( 3d) 0.00005 1.97351 74 N 9 dx2y2 Ryd( 3d) 0.00021 2.58919 75 N 9 dz2 Ryd( 3d) 0.00040 2.36145 76 B 10 S Cor( 1S) 1.99917 -6.65183 77 B 10 S Val( 2S) 0.62937 0.07002 78 B 10 S Ryd( 3S) 0.00092 0.77041 79 B 10 S Ryd( 4S) 0.00018 3.14008 80 B 10 px Val( 2p) 0.68985 0.19757 81 B 10 px Ryd( 3p) 0.00365 0.57871 82 B 10 py Val( 2p) 0.54929 0.19362 83 B 10 py Ryd( 3p) 0.00446 0.49239 84 B 10 pz Val( 2p) 0.37018 0.01427 85 B 10 pz Ryd( 3p) 0.00048 0.44325 86 B 10 dxy Ryd( 3d) 0.00150 2.20029 87 B 10 dxz Ryd( 3d) 0.00072 1.52589 88 B 10 dyz Ryd( 3d) 0.00102 1.56182 89 B 10 dx2y2 Ryd( 3d) 0.00177 2.08655 90 B 10 dz2 Ryd( 3d) 0.00050 1.90434 91 B 11 S Cor( 1S) 1.99917 -6.65183 92 B 11 S Val( 2S) 0.62937 0.07002 93 B 11 S Ryd( 3S) 0.00092 0.77041 94 B 11 S Ryd( 4S) 0.00018 3.14008 95 B 11 px Val( 2p) 0.47901 0.19164 96 B 11 px Ryd( 3p) 0.00486 0.44923 97 B 11 py Val( 2p) 0.76013 0.19955 98 B 11 py Ryd( 3p) 0.00325 0.62186 99 B 11 pz Val( 2p) 0.37018 0.01427 100 B 11 pz Ryd( 3p) 0.00048 0.44325 101 B 11 dxy Ryd( 3d) 0.00190 2.02969 102 B 11 dxz Ryd( 3d) 0.00118 1.57978 103 B 11 dyz Ryd( 3d) 0.00057 1.50792 104 B 11 dx2y2 Ryd( 3d) 0.00136 2.25715 105 B 11 dz2 Ryd( 3d) 0.00050 1.90434 106 B 12 S Cor( 1S) 1.99917 -6.65183 107 B 12 S Val( 2S) 0.62937 0.07002 108 B 12 S Ryd( 3S) 0.00092 0.77041 109 B 12 S Ryd( 4S) 0.00018 3.14008 110 B 12 px Val( 2p) 0.68985 0.19757 111 B 12 px Ryd( 3p) 0.00365 0.57871 112 B 12 py Val( 2p) 0.54929 0.19362 113 B 12 py Ryd( 3p) 0.00446 0.49239 114 B 12 pz Val( 2p) 0.37018 0.01427 115 B 12 pz Ryd( 3p) 0.00048 0.44325 116 B 12 dxy Ryd( 3d) 0.00150 2.20029 117 B 12 dxz Ryd( 3d) 0.00072 1.52589 118 B 12 dyz Ryd( 3d) 0.00102 1.56182 119 B 12 dx2y2 Ryd( 3d) 0.00177 2.08655 120 B 12 dz2 Ryd( 3d) 0.00050 1.90434 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43199 0.00000 0.56572 0.00228 0.56801 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43199 0.00000 0.56572 0.00228 0.56801 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43199 0.00000 0.56572 0.00228 0.56801 N 7 -1.10240 1.99943 6.09819 0.00478 8.10240 N 8 -1.10240 1.99943 6.09819 0.00478 8.10240 N 9 -1.10240 1.99943 6.09819 0.00478 8.10240 B 10 0.74695 1.99917 2.23867 0.01521 4.25305 B 11 0.74695 1.99917 2.23867 0.01521 4.25305 B 12 0.74695 1.99917 2.23867 0.01521 4.25305 ======================================================================= * Total * 0.00000 11.99579 29.93531 0.06890 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93531 ( 99.7844% of 30) Natural Minimal Basis 41.93110 ( 99.8360% of 42) Natural Rydberg Basis 0.06890 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) N 7 [core]2S( 1.38)2p( 4.71) N 8 [core]2S( 1.38)2p( 4.71) N 9 [core]2S( 1.38)2p( 4.71) B 10 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 12 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 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 40.69814 1.30186 6 12 0 3 3 3 0.03 2(2) 1.90 40.69814 1.30186 6 12 0 3 3 3 0.03 3(1) 1.80 41.27963 0.72037 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28384 ( 97.613% of 30) ================== ============================ Total Lewis 41.27963 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67710 ( 1.612% of 42) Rydberg non-Lewis 0.04326 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72037 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 11 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 ( 45.97%) 0.6780* B 11 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.0000 0.0000 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 2. (1.98494) BD ( 1) H 2 - N 8 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 71.92%) 0.8481* N 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 3. (1.98670) BD ( 1) H 3 - B 12 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 12 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6841 -0.0233 0.3949 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 4. (1.98494) BD ( 1) H 4 - N 7 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 71.92%) 0.8481* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 5. (1.98670) BD ( 1) H 5 - B 10 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 10 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6841 0.0233 0.3949 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 6. (1.98494) BD ( 1) H 6 - N 9 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 71.92%) 0.8481* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 7. (1.98437) BD ( 1) N 7 - B 10 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.7259 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 8. (1.98437) BD ( 1) N 7 - B 12 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7259 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 9. (1.82089) BD ( 2) N 7 - B 12 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0005 -0.0046 0.0000 0.0000 ( 11.79%) 0.3433* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0573 0.0220 0.0000 0.0000 10. (1.98437) BD ( 1) N 8 - B 11 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6462 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 11. (1.82089) BD ( 2) N 8 - B 11 ( 88.21%) 0.9392* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0042 0.0019 0.0000 0.0000 ( 11.79%) 0.3433* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0477 0.0386 0.0000 0.0000 12. (1.98437) BD ( 1) N 8 - B 12 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0609 0.0137 0.7813 -0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.0224 0.0360 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -0.0206 13. (1.98437) BD ( 1) N 9 - B 10 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0609 -0.0137 0.7813 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0224 -0.0360 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 14. (1.82089) BD ( 2) N 9 - B 10 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0037 0.0027 0.0000 0.0000 ( 11.79%) 0.3433* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0096 -0.0607 0.0000 0.0000 15. (1.98437) BD ( 1) N 9 - B 11 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6462 0.0138 0.4434 0.0079 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0028 0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.7036 0.0572 -0.4321 0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 -0.0175 0.0206 16. (1.99943) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99943) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99917) CR ( 1) B 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99917) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99917) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00025) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0349 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 1 s( 0.16%)p99.99( 99.84%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 -0.0598 0.0000 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.91( 98.48%) 30. (0.00025) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0302 0.0174 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.12%)p99.99( 99.88%) 32. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 0.0000 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.91( 98.48%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0302 0.0174 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.12%)p99.99( 99.88%) 40. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 -0.0598 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.91( 98.48%) 46. (0.00156) RY*( 1) N 7 s( 0.71%)p99.99( 92.49%)d 9.51( 6.80%) 0.0000 -0.0249 0.0787 -0.0183 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 -0.0001 47. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 48. (0.00010) RY*( 3) N 7 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8800 0.1929 0.0000 0.0000 0.0051 0.0343 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3791 -0.2086 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 50. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 52. (0.00002) RY*( 7) N 7 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 53. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 54. (0.00001) RY*( 9) N 7 s( 13.23%)p 0.55( 7.21%)d 6.02( 79.56%) 55. (0.00001) RY*(10) N 7 s( 5.32%)p 0.01( 0.04%)d17.81( 94.65%) 56. (0.00156) RY*( 1) N 8 s( 0.71%)p99.99( 92.49%)d 9.51( 6.80%) 0.0000 -0.0249 0.0787 -0.0183 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2258 0.0000 0.0000 -0.1304 -0.0001 57. (0.00095) RY*( 2) N 8 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 58. (0.00010) RY*( 3) N 8 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8800 0.1929 0.0044 0.0297 -0.0025 -0.0171 0.0000 0.0000 -0.3283 0.0000 0.0000 0.1895 -0.2086 59. (0.00009) RY*( 4) N 8 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 60. (0.00004) RY*( 5) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 61. (0.00003) RY*( 6) N 8 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 62. (0.00002) RY*( 7) N 8 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 63. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 64. (0.00001) RY*( 9) N 8 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 65. (0.00001) RY*(10) N 8 s( 5.26%)p 0.01( 0.03%)d18.00( 94.70%) 66. (0.00156) RY*( 1) N 9 s( 0.71%)p99.99( 92.49%)d 9.51( 6.80%) 0.0000 -0.0249 0.0787 -0.0183 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2258 0.0000 0.0000 -0.1304 -0.0001 67. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 68. (0.00010) RY*( 3) N 9 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8800 0.1929 -0.0044 -0.0297 -0.0025 -0.0171 0.0000 0.0000 0.3283 0.0000 0.0000 0.1895 -0.2086 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 70. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 71. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 72. (0.00002) RY*( 7) N 9 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 73. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 74. (0.00001) RY*( 9) N 9 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 75. (0.00001) RY*(10) N 9 s( 5.26%)p 0.01( 0.03%)d18.00( 94.70%) 76. (0.00332) RY*( 1) B 10 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -0.0480 77. (0.00273) RY*( 2) B 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0067 0.0000 0.0000 0.0117 0.0000 78. (0.00202) RY*( 3) B 10 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 0.4913 0.8695 0.0000 0.0000 79. (0.00072) RY*( 4) B 10 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 0.0258 -0.1484 -0.0149 0.0857 0.0000 0.0000 -0.2761 0.0000 0.0000 0.1594 0.0305 80. (0.00042) RY*( 5) B 10 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0091 -0.0499 -0.0158 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 81. (0.00021) RY*( 6) B 10 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 -0.0067 0.1171 0.0039 -0.0676 0.0000 0.0000 0.2927 0.0000 0.0000 -0.1690 0.0137 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.27%)d 0.58( 36.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7954 0.0000 0.5338 -0.2869 0.0000 0.0000 83. (0.00000) RY*( 8) B 10 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 84. (0.00000) RY*( 9) B 10 s( 0.00%)p 1.00( 36.85%)d 1.71( 63.15%) 85. (0.00001) RY*(10) B 10 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 86. (0.00332) RY*( 1) B 11 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -0.0480 87. (0.00273) RY*( 2) B 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0819 0.9966 0.0000 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 0.0000 0.0000 88. (0.00202) RY*( 3) B 11 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 0.9987 0.0093 0.0000 0.0000 89. (0.00072) RY*( 4) B 11 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 0.0000 0.0000 0.0297 -0.1713 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3189 0.0305 90. (0.00042) RY*( 5) B 11 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0576 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 91. (0.00021) RY*( 6) B 11 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0000 0.0000 -0.0077 0.1353 0.0000 0.0000 0.0000 0.0000 0.0000 0.3379 0.0137 92. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.27%)d 0.58( 36.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7954 0.0000 -0.0184 0.6058 0.0000 0.0000 93. (0.00000) RY*( 8) B 11 s( 0.00%)p 1.00( 36.85%)d 1.71( 63.15%) 94. (0.00000) RY*( 9) B 11 s( 26.30%)p 0.57( 14.96%)d 2.23( 58.74%) 95. (0.00001) RY*(10) B 11 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 96. (0.00332) RY*( 1) B 12 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -0.0480 97. (0.00273) RY*( 2) B 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0117 0.0000 98. (0.00202) RY*( 3) B 12 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 -0.5074 0.8602 0.0000 0.0000 99. (0.00072) RY*( 4) B 12 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 -0.0258 0.1484 -0.0149 0.0857 0.0000 0.0000 0.2761 0.0000 0.0000 0.1594 0.0305 100. (0.00042) RY*( 5) B 12 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.0091 -0.0499 -0.0158 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 101. (0.00021) RY*( 6) B 12 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0067 -0.1171 0.0039 -0.0676 0.0000 0.0000 -0.2927 0.0000 0.0000 -0.1690 0.0137 102. (0.00012) RY*( 7) B 12 s( 0.00%)p 1.00( 63.27%)d 0.58( 36.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7954 0.0000 -0.5154 -0.3188 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 104. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00( 36.85%)d 1.71( 63.15%) 105. (0.00001) RY*(10) B 12 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 106. (0.00614) BD*( 1) H 1 - B 11 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 0.0000 ( 54.03%) -0.7351* B 11 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0000 0.0000 0.7899 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.0098 107. (0.01234) BD*( 1) H 2 - N 8 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 28.08%) -0.5299* N 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 108. (0.00614) BD*( 1) H 3 - B 12 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 12 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6841 0.0233 -0.3949 0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 109. (0.01234) BD*( 1) H 4 - N 7 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 28.08%) -0.5299* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 110. (0.00614) BD*( 1) H 5 - B 10 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 10 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6841 -0.0233 -0.3949 0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 0.0098 111. (0.01234) BD*( 1) H 6 - N 9 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 28.08%) -0.5299* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 112. (0.01540) BD*( 1) N 7 - B 10 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.7071 0.0001 -0.3379 0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 0.0044 -0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.7259 0.0213 0.3933 0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 0.0273 -0.0206 113. (0.01540) BD*( 1) N 7 - B 12 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.7071 0.0001 0.3379 -0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0044 0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.7259 0.0213 -0.3933 -0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0273 0.0206 114. (0.17643) BD*( 2) N 7 - B 12 ( 11.79%) 0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0005 0.0046 0.0000 0.0000 ( 88.21%) -0.9392* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0573 -0.0220 0.0000 0.0000 115. (0.01540) BD*( 1) N 8 - B 11 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6462 0.0138 -0.4434 -0.0079 0.0000 0.0000 0.0067 0.0000 0.0000 0.0028 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.7036 0.0572 0.4321 -0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 0.0175 -0.0206 116. (0.17643) BD*( 2) N 8 - B 11 ( 11.79%) 0.3433* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0042 -0.0019 0.0000 0.0000 ( 88.21%) -0.9392* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0477 -0.0386 0.0000 0.0000 117. (0.01540) BD*( 1) N 8 - B 12 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0609 -0.0137 -0.7813 0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.0224 -0.0360 0.8253 0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0449 0.0206 118. (0.01540) BD*( 1) N 9 - B 10 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0609 0.0137 -0.7813 0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.0224 0.0360 0.8253 0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 0.0449 0.0206 119. (0.17643) BD*( 2) N 9 - B 10 ( 11.79%) 0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0037 -0.0027 0.0000 0.0000 ( 88.21%) -0.9392* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0096 0.0607 0.0000 0.0000 120. (0.01540) BD*( 1) N 9 - B 11 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6462 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 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 ======================================================================================== 7. BD ( 1) N 7 - B 10 90.0 208.6 90.0 204.5 4.1 90.0 30.9 2.3 8. BD ( 1) N 7 - B 12 90.0 331.4 90.0 335.5 4.1 90.0 149.1 2.3 9. BD ( 2) N 7 - B 12 90.0 331.4 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) N 8 - B 11 90.0 211.4 90.0 215.5 4.1 90.0 29.1 2.3 11. BD ( 2) N 8 - B 11 90.0 211.4 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) N 8 - B 12 90.0 88.6 90.0 84.5 4.1 90.0 270.9 2.3 13. BD ( 1) N 9 - B 10 90.0 91.4 90.0 95.5 4.1 90.0 269.1 2.3 14. BD ( 2) N 9 - B 10 90.0 91.4 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) N 9 - B 11 90.0 328.6 90.0 324.5 4.1 90.0 150.9 2.3 114. BD*( 2) N 7 - B 12 90.0 331.4 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) N 8 - B 11 90.0 211.4 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) N 9 - B 10 90.0 91.4 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 11 / 56. RY*( 1) N 8 0.70 1.88 0.032 1. BD ( 1) H 1 - B 11 / 66. RY*( 1) N 9 0.70 1.88 0.032 1. BD ( 1) H 1 - B 11 /117. BD*( 1) N 8 - B 12 3.38 0.91 0.050 1. BD ( 1) H 1 - B 11 /118. BD*( 1) N 9 - B 10 3.38 0.91 0.050 2. BD ( 1) H 2 - N 8 / 86. RY*( 1) B 11 0.90 1.53 0.033 2. BD ( 1) H 2 - N 8 / 96. RY*( 1) B 12 0.90 1.53 0.033 2. BD ( 1) H 2 - N 8 /113. BD*( 1) N 7 - B 12 1.83 1.12 0.040 2. BD ( 1) H 2 - N 8 /115. BD*( 1) N 8 - B 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 8 /117. BD*( 1) N 8 - B 12 1.12 1.12 0.032 2. BD ( 1) H 2 - N 8 /120. BD*( 1) N 9 - B 11 1.83 1.12 0.040 3. BD ( 1) H 3 - B 12 / 46. RY*( 1) N 7 0.70 1.88 0.032 3. BD ( 1) H 3 - B 12 / 56. RY*( 1) N 8 0.70 1.88 0.032 3. BD ( 1) H 3 - B 12 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 3. BD ( 1) H 3 - B 12 /115. BD*( 1) N 8 - B 11 3.38 0.91 0.050 4. BD ( 1) H 4 - N 7 / 76. RY*( 1) B 10 0.90 1.53 0.033 4. BD ( 1) H 4 - N 7 / 96. RY*( 1) B 12 0.90 1.53 0.033 4. BD ( 1) H 4 - N 7 /112. BD*( 1) N 7 - B 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 7 /113. BD*( 1) N 7 - B 12 1.12 1.12 0.032 4. BD ( 1) H 4 - N 7 /117. BD*( 1) N 8 - B 12 1.83 1.12 0.040 4. BD ( 1) H 4 - N 7 /118. BD*( 1) N 9 - B 10 1.83 1.12 0.040 5. BD ( 1) H 5 - B 10 / 46. RY*( 1) N 7 0.70 1.88 0.032 5. BD ( 1) H 5 - B 10 / 66. RY*( 1) N 9 0.70 1.88 0.032 5. BD ( 1) H 5 - B 10 /113. BD*( 1) N 7 - B 12 3.38 0.91 0.050 5. BD ( 1) H 5 - B 10 /120. BD*( 1) N 9 - B 11 3.38 0.91 0.050 6. BD ( 1) H 6 - N 9 / 76. RY*( 1) B 10 0.90 1.53 0.033 6. BD ( 1) H 6 - N 9 / 86. RY*( 1) B 11 0.90 1.53 0.033 6. BD ( 1) H 6 - N 9 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 6. BD ( 1) H 6 - N 9 /115. BD*( 1) N 8 - B 11 1.83 1.12 0.040 6. BD ( 1) H 6 - N 9 /118. BD*( 1) N 9 - B 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 9 /120. BD*( 1) N 9 - B 11 1.12 1.12 0.032 7. BD ( 1) N 7 - B 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 7. BD ( 1) N 7 - B 10 /108. BD*( 1) H 3 - B 12 1.52 1.20 0.038 7. BD ( 1) N 7 - B 10 /109. BD*( 1) H 4 - N 7 1.65 1.18 0.039 7. BD ( 1) N 7 - B 10 /111. BD*( 1) H 6 - N 9 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /113. BD*( 1) N 7 - B 12 5.01 1.19 0.069 7. BD ( 1) N 7 - B 10 /117. BD*( 1) N 8 - B 12 0.63 1.19 0.025 8. BD ( 1) N 7 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 8. BD ( 1) N 7 - B 12 /107. BD*( 1) H 2 - N 8 1.89 1.18 0.042 8. BD ( 1) N 7 - B 12 /109. BD*( 1) H 4 - N 7 1.65 1.18 0.039 8. BD ( 1) N 7 - B 12 /110. BD*( 1) H 5 - B 10 1.52 1.20 0.038 8. BD ( 1) N 7 - B 12 /112. BD*( 1) N 7 - B 10 5.01 1.19 0.069 8. BD ( 1) N 7 - B 12 /118. BD*( 1) N 9 - B 10 0.63 1.19 0.025 9. BD ( 2) N 7 - B 12 / 35. RY*( 2) H 4 0.74 2.54 0.040 9. BD ( 2) N 7 - B 12 / 78. RY*( 3) B 10 0.95 1.85 0.039 9. BD ( 2) N 7 - B 12 / 82. RY*( 7) B 10 1.18 1.08 0.033 9. BD ( 2) N 7 - B 12 /114. BD*( 2) N 7 - B 12 0.72 0.33 0.014 9. BD ( 2) N 7 - B 12 /119. BD*( 2) N 9 - B 10 37.57 0.33 0.100 10. BD ( 1) N 8 - B 11 / 97. RY*( 2) B 12 1.29 1.11 0.034 10. BD ( 1) N 8 - B 11 /107. BD*( 1) H 2 - N 8 1.65 1.18 0.039 10. BD ( 1) N 8 - B 11 /108. BD*( 1) H 3 - B 12 1.52 1.20 0.038 10. BD ( 1) N 8 - B 11 /111. BD*( 1) H 6 - N 9 1.89 1.18 0.042 10. BD ( 1) N 8 - B 11 /113. BD*( 1) N 7 - B 12 0.63 1.19 0.025 10. BD ( 1) N 8 - B 11 /117. BD*( 1) N 8 - B 12 5.01 1.19 0.069 11. BD ( 2) N 8 - B 11 / 27. RY*( 2) H 2 0.74 2.54 0.040 11. BD ( 2) N 8 - B 11 / 98. RY*( 3) B 12 0.95 1.85 0.039 11. BD ( 2) N 8 - B 11 /102. RY*( 7) B 12 1.18 1.08 0.033 11. BD ( 2) N 8 - B 11 /114. BD*( 2) N 7 - B 12 37.57 0.33 0.100 11. BD ( 2) N 8 - B 11 /116. BD*( 2) N 8 - B 11 0.72 0.33 0.014 12. BD ( 1) N 8 - B 12 / 87. RY*( 2) B 11 1.29 1.11 0.034 12. BD ( 1) N 8 - B 12 /106. BD*( 1) H 1 - B 11 1.52 1.20 0.038 12. BD ( 1) N 8 - B 12 /107. BD*( 1) H 2 - N 8 1.65 1.18 0.039 12. BD ( 1) N 8 - B 12 /109. BD*( 1) H 4 - N 7 1.89 1.18 0.042 12. BD ( 1) N 8 - B 12 /115. BD*( 1) N 8 - B 11 5.01 1.19 0.069 12. BD ( 1) N 8 - B 12 /120. BD*( 1) N 9 - B 11 0.63 1.19 0.025 13. BD ( 1) N 9 - B 10 / 87. RY*( 2) B 11 1.29 1.11 0.034 13. BD ( 1) N 9 - B 10 /106. BD*( 1) H 1 - B 11 1.52 1.20 0.038 13. BD ( 1) N 9 - B 10 /109. BD*( 1) H 4 - N 7 1.89 1.18 0.042 13. BD ( 1) N 9 - B 10 /111. BD*( 1) H 6 - N 9 1.65 1.18 0.039 13. BD ( 1) N 9 - B 10 /115. BD*( 1) N 8 - B 11 0.63 1.19 0.025 13. BD ( 1) N 9 - B 10 /120. BD*( 1) N 9 - B 11 5.01 1.19 0.069 14. BD ( 2) N 9 - B 10 / 43. RY*( 2) H 6 0.74 2.54 0.040 14. BD ( 2) N 9 - B 10 / 88. RY*( 3) B 11 0.95 1.85 0.039 14. BD ( 2) N 9 - B 10 / 92. RY*( 7) B 11 1.18 1.08 0.033 14. BD ( 2) N 9 - B 10 /116. BD*( 2) N 8 - B 11 37.57 0.33 0.100 14. BD ( 2) N 9 - B 10 /119. BD*( 2) N 9 - B 10 0.72 0.33 0.014 15. BD ( 1) N 9 - B 11 / 77. RY*( 2) B 10 1.29 1.11 0.034 15. BD ( 1) N 9 - B 11 /107. BD*( 1) H 2 - N 8 1.89 1.18 0.042 15. BD ( 1) N 9 - B 11 /110. BD*( 1) H 5 - B 10 1.52 1.20 0.038 15. BD ( 1) N 9 - B 11 /111. BD*( 1) H 6 - N 9 1.65 1.18 0.039 15. BD ( 1) N 9 - B 11 /112. BD*( 1) N 7 - B 10 0.63 1.19 0.025 15. BD ( 1) N 9 - B 11 /118. BD*( 1) N 9 - B 10 5.01 1.19 0.069 16. CR ( 1) N 7 / 77. RY*( 2) B 10 1.82 14.56 0.145 16. CR ( 1) N 7 / 97. RY*( 2) B 12 1.82 14.56 0.145 16. CR ( 1) N 7 /112. BD*( 1) N 7 - B 10 0.75 14.64 0.094 16. CR ( 1) N 7 /113. BD*( 1) N 7 - B 12 0.75 14.64 0.094 17. CR ( 1) N 8 / 87. RY*( 2) B 11 1.82 14.56 0.145 17. CR ( 1) N 8 / 97. RY*( 2) B 12 1.82 14.56 0.145 17. CR ( 1) N 8 /115. BD*( 1) N 8 - B 11 0.75 14.64 0.094 17. CR ( 1) N 8 /117. BD*( 1) N 8 - B 12 0.75 14.64 0.094 18. CR ( 1) N 9 / 77. RY*( 2) B 10 1.82 14.56 0.145 18. CR ( 1) N 9 / 87. RY*( 2) B 11 1.82 14.56 0.145 18. CR ( 1) N 9 /118. BD*( 1) N 9 - B 10 0.75 14.64 0.094 18. CR ( 1) N 9 /120. BD*( 1) N 9 - B 11 0.75 14.64 0.094 19. CR ( 1) B 10 /109. BD*( 1) H 4 - N 7 0.95 7.14 0.074 19. CR ( 1) B 10 /111. BD*( 1) H 6 - N 9 0.95 7.14 0.074 19. CR ( 1) B 10 /113. BD*( 1) N 7 - B 12 2.03 7.16 0.108 19. CR ( 1) B 10 /120. BD*( 1) N 9 - B 11 2.03 7.16 0.108 20. CR ( 1) B 11 /107. BD*( 1) H 2 - N 8 0.95 7.14 0.074 20. CR ( 1) B 11 /111. BD*( 1) H 6 - N 9 0.95 7.14 0.074 20. CR ( 1) B 11 /117. BD*( 1) N 8 - B 12 2.03 7.16 0.108 20. CR ( 1) B 11 /118. BD*( 1) N 9 - B 10 2.03 7.16 0.108 21. CR ( 1) B 12 /107. BD*( 1) H 2 - N 8 0.95 7.14 0.074 21. CR ( 1) B 12 /109. BD*( 1) H 4 - N 7 0.95 7.14 0.074 21. CR ( 1) B 12 /112. BD*( 1) N 7 - B 10 2.03 7.16 0.108 21. CR ( 1) B 12 /115. BD*( 1) N 8 - B 11 2.03 7.16 0.108 114. BD*( 2) N 7 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 114. BD*( 2) N 7 - B 12 /102. RY*( 7) B 12 1.60 0.75 0.104 116. BD*( 2) N 8 - B 11 / 88. RY*( 3) B 11 0.52 1.51 0.084 116. BD*( 2) N 8 - B 11 / 92. RY*( 7) B 11 1.60 0.75 0.104 119. BD*( 2) N 9 - B 10 / 78. RY*( 3) B 10 0.52 1.51 0.084 119. BD*( 2) N 9 - B 10 / 82. RY*( 7) B 10 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 11 1.98670 -0.40388 117(v),118(v),56(v),66(v) 2. BD ( 1) H 2 - N 8 1.98494 -0.61484 113(v),120(v),115(g),117(g) 86(v),96(v) 3. BD ( 1) H 3 - B 12 1.98670 -0.40388 112(v),115(v),46(v),56(v) 4. BD ( 1) H 4 - N 7 1.98494 -0.61484 117(v),118(v),112(g),113(g) 76(v),96(v) 5. BD ( 1) H 5 - B 10 1.98670 -0.40388 113(v),120(v),46(v),66(v) 6. BD ( 1) H 6 - N 9 1.98494 -0.61484 112(v),115(v),118(g),120(g) 76(v),86(v) 7. BD ( 1) N 7 - B 10 1.98437 -0.68876 113(g),111(v),109(g),108(v) 97(v),117(v) 8. BD ( 1) N 7 - B 12 1.98437 -0.68876 112(g),107(v),109(g),110(v) 77(v),118(v) 9. BD ( 2) N 7 - B 12 1.82089 -0.27141 119(v),82(v),78(v),35(v) 114(g) 10. BD ( 1) N 8 - B 11 1.98437 -0.68876 117(g),111(v),107(g),108(v) 97(v),113(v) 11. BD ( 2) N 8 - B 11 1.82089 -0.27141 114(v),102(v),98(v),27(v) 116(g) 12. BD ( 1) N 8 - B 12 1.98437 -0.68876 115(g),109(v),107(g),106(v) 87(v),120(v) 13. BD ( 1) N 9 - B 10 1.98437 -0.68876 120(g),109(v),111(g),106(v) 87(v),115(v) 14. BD ( 2) N 9 - B 10 1.82089 -0.27141 116(v),92(v),88(v),43(v) 119(g) 15. BD ( 1) N 9 - B 11 1.98437 -0.68876 118(g),107(v),111(g),110(v) 77(v),112(v) 16. CR ( 1) N 7 1.99943 -14.13094 77(v),97(v),112(g),113(g) 17. CR ( 1) N 8 1.99943 -14.13094 87(v),97(v),115(g),117(g) 18. CR ( 1) N 9 1.99943 -14.13094 77(v),87(v),118(g),120(g) 19. CR ( 1) B 10 1.99917 -6.65246 113(v),120(v),109(v),111(v) 20. CR ( 1) B 11 1.99917 -6.65246 117(v),118(v),107(v),111(v) 21. CR ( 1) B 12 1.99917 -6.65246 112(v),115(v),107(v),109(v) 22. RY*( 1) H 1 0.00025 0.73517 23. RY*( 2) H 1 0.00001 2.39942 24. RY*( 3) H 1 0.00001 2.96269 25. RY*( 4) H 1 0.00001 2.22592 26. RY*( 1) H 2 0.00102 0.69910 27. RY*( 2) H 2 0.00039 2.26813 28. RY*( 3) H 2 0.00035 2.51068 29. RY*( 4) H 2 0.00001 3.01248 30. RY*( 1) H 3 0.00025 0.73517 31. RY*( 2) H 3 0.00001 2.82196 32. RY*( 3) H 3 0.00001 2.54015 33. RY*( 4) H 3 0.00001 2.22592 34. RY*( 1) H 4 0.00102 0.69910 35. RY*( 2) H 4 0.00039 2.26813 36. RY*( 3) H 4 0.00035 2.51068 37. RY*( 4) H 4 0.00001 3.01248 38. RY*( 1) H 5 0.00025 0.73517 39. RY*( 2) H 5 0.00001 2.82196 40. RY*( 3) H 5 0.00001 2.54015 41. RY*( 4) H 5 0.00001 2.22592 42. RY*( 1) H 6 0.00102 0.69910 43. RY*( 2) H 6 0.00039 2.26813 44. RY*( 3) H 6 0.00035 2.51068 45. RY*( 4) H 6 0.00001 3.01248 46. RY*( 1) N 7 0.00156 1.47233 47. RY*( 2) N 7 0.00095 1.19036 48. RY*( 3) N 7 0.00010 2.12694 49. RY*( 4) N 7 0.00009 1.25354 50. RY*( 5) N 7 0.00004 1.98330 51. RY*( 6) N 7 0.00003 2.50508 52. RY*( 7) N 7 0.00002 3.43807 53. RY*( 8) N 7 0.00000 1.51049 54. RY*( 9) N 7 0.00001 2.49545 55. RY*( 10) N 7 0.00001 2.22101 56. RY*( 1) N 8 0.00156 1.47233 57. RY*( 2) N 8 0.00095 1.19036 58. RY*( 3) N 8 0.00010 2.12694 59. RY*( 4) N 8 0.00009 1.25354 60. RY*( 5) N 8 0.00004 1.98330 61. RY*( 6) N 8 0.00003 2.50508 62. RY*( 7) N 8 0.00002 3.44152 63. RY*( 8) N 8 0.00000 1.51049 64. RY*( 9) N 8 0.00001 2.49079 65. RY*( 10) N 8 0.00001 2.22221 66. RY*( 1) N 9 0.00156 1.47233 67. RY*( 2) N 9 0.00095 1.19036 68. RY*( 3) N 9 0.00010 2.12694 69. RY*( 4) N 9 0.00009 1.25354 70. RY*( 5) N 9 0.00004 1.98330 71. RY*( 6) N 9 0.00003 2.50508 72. RY*( 7) N 9 0.00002 3.44152 73. RY*( 8) N 9 0.00000 1.51049 74. RY*( 9) N 9 0.00001 2.49079 75. RY*( 10) N 9 0.00001 2.22221 76. RY*( 1) B 10 0.00332 0.91857 77. RY*( 2) B 10 0.00273 0.42622 78. RY*( 3) B 10 0.00202 1.57577 79. RY*( 4) B 10 0.00072 0.92318 80. RY*( 5) B 10 0.00042 2.00899 81. RY*( 6) B 10 0.00021 2.78007 82. RY*( 7) B 10 0.00012 0.81023 83. RY*( 8) B 10 0.00000 2.16642 84. RY*( 9) B 10 0.00000 1.14436 85. RY*( 10) B 10 0.00001 1.89131 86. RY*( 1) B 11 0.00332 0.91857 87. RY*( 2) B 11 0.00273 0.42622 88. RY*( 3) B 11 0.00202 1.57577 89. RY*( 4) B 11 0.00072 0.92318 90. RY*( 5) B 11 0.00042 2.00899 91. RY*( 6) B 11 0.00021 2.78007 92. RY*( 7) B 11 0.00012 0.81023 93. RY*( 8) B 11 0.00000 1.14436 94. RY*( 9) B 11 0.00000 2.16878 95. RY*( 10) B 11 0.00001 1.88895 96. RY*( 1) B 12 0.00332 0.91857 97. RY*( 2) B 12 0.00273 0.42622 98. RY*( 3) B 12 0.00202 1.57577 99. RY*( 4) B 12 0.00072 0.92318 100. RY*( 5) B 12 0.00042 2.00899 101. RY*( 6) B 12 0.00021 2.78007 102. RY*( 7) B 12 0.00012 0.81023 103. RY*( 8) B 12 0.00000 2.16642 104. RY*( 9) B 12 0.00000 1.14436 105. RY*( 10) B 12 0.00001 1.89131 106. BD*( 1) H 1 - B 11 0.00614 0.50951 107. BD*( 1) H 2 - N 8 0.01234 0.49146 108. BD*( 1) H 3 - B 12 0.00614 0.50951 109. BD*( 1) H 4 - N 7 0.01234 0.49146 110. BD*( 1) H 5 - B 10 0.00614 0.50951 111. BD*( 1) H 6 - N 9 0.01234 0.49146 112. BD*( 1) N 7 - B 10 0.01540 0.50528 113. BD*( 1) N 7 - B 12 0.01540 0.50528 114. BD*( 2) N 7 - B 12 0.17643 0.06324 119(v),116(v),102(g),98(g) 115. BD*( 1) N 8 - B 11 0.01540 0.50528 116. BD*( 2) N 8 - B 11 0.17643 0.06324 119(v),114(v),92(g),88(g) 117. BD*( 1) N 8 - B 12 0.01540 0.50528 118. BD*( 1) N 9 - B 10 0.01540 0.50528 119. BD*( 2) N 9 - B 10 0.17643 0.06324 116(v),114(v),82(g),78(g) 120. BD*( 1) N 9 - B 11 0.01540 0.50528 ------------------------------- Total Lewis 41.27963 ( 98.2848%) Valence non-Lewis 0.67710 ( 1.6122%) Rydberg non-Lewis 0.04326 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-261|SP|RB3LYP|6-31G(d,p)|B3H6N3|WLL12|21-Oc t-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Borazin e MO||0,1|H,0,0.,2.64594235,0.|H,0,2.09503931,1.20957151,0.|H,0,2.2914 5329,-1.32297118,0.|H,0,0.,-2.41914302,0.|H,0,-2.29145329,-1.32297118, 0.|H,0,-2.09503931,1.20957151,0.|N,0,0.,-1.40944409,0.|N,0,1.22061439, 0.70472205,0.|N,0,-1.22061439,0.70472205,0.|B,0,-1.25646012,-0.7254175 9,0.|B,0,0.,1.45083518,0.|B,0,1.25646012,-0.72541759,0.||Version=EM64W -G09RevD.01|State=1-A1'|HF=-242.6845881|RMSD=2.352e-009|Dipole=0.,0.,0 .|Quadrupole=0.8860936,0.8860936,-1.7721872,0.,0.,0.|PG=D03H [3C2(H1B1 .N1H1)]||@ FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 15:32:21 2014.