Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4668. 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 15-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pa2612\3rd year lab\borazine\PA_BORAZINE_energy.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 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=-5,75=-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 energy --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 2.41917 0. H -2.09506 -1.20958 0. H 2.09506 -1.20958 0. N -1.22063 -0.70473 0. N 0. 1.40946 0. N 1.22063 -0.70473 0. B 0. -1.45081 0. H 0. -2.64593 0. B -1.25643 0.7254 0. H -2.29145 1.32297 0. B 1.25643 0.7254 0. H 2.29145 1.32297 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419169 0.000000 2 1 0 -2.095062 -1.209585 0.000000 3 1 0 2.095062 -1.209585 0.000000 4 7 0 -1.220630 -0.704731 0.000000 5 7 0 0.000000 1.409462 0.000000 6 7 0 1.220630 -0.704731 0.000000 7 5 0 0.000000 -1.450805 0.000000 8 1 0 0.000000 -2.645934 0.000000 9 5 0 -1.256434 0.725403 0.000000 10 1 0 -2.291446 1.322967 0.000000 11 5 0 1.256434 0.725403 0.000000 12 1 0 2.291446 1.322967 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.190124 0.000000 3 H 4.190124 4.190124 0.000000 4 N 3.353907 1.009708 3.353907 0.000000 5 N 1.009708 3.353907 3.353907 2.441260 0.000000 6 N 3.353907 3.353907 1.009708 2.441260 2.441260 7 B 3.869975 2.108903 2.108903 1.430582 2.860267 8 H 5.065103 2.540154 2.540154 2.293078 4.055396 9 B 2.108903 2.108903 3.869975 1.430582 1.430582 10 H 2.540154 2.540154 5.065103 2.293078 2.293078 11 B 2.108903 3.869975 2.108903 2.860267 1.430582 12 H 2.540154 5.065103 2.540154 4.055396 2.293078 6 7 8 9 10 6 N 0.000000 7 B 1.430582 0.000000 8 H 2.293078 1.195129 0.000000 9 B 2.860267 2.512868 3.597852 0.000000 10 H 4.055396 3.597852 4.582892 1.195129 0.000000 11 B 1.430582 2.512868 3.597852 2.512868 3.597852 12 H 2.293078 3.597852 4.582892 3.597852 4.582892 11 12 11 B 0.000000 12 H 1.195129 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 -2.095062 -1.209585 0.000000 2 1 0 0.000000 2.419169 0.000000 3 1 0 2.095062 -1.209585 0.000000 4 7 0 0.000000 1.409462 0.000000 5 7 0 -1.220630 -0.704731 0.000000 6 7 0 1.220630 -0.704731 0.000000 7 5 0 1.256434 0.725403 0.000000 8 1 0 2.291446 1.322967 0.000000 9 5 0 -1.256434 0.725403 0.000000 10 1 0 -2.291446 1.322967 0.000000 11 5 0 0.000000 -1.450805 0.000000 12 1 0 0.000000 -2.645934 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688949 5.2688949 2.6344475 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 197.7509588806 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -242.684599208 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83516 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43404 -0.43404 -0.43202 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31991 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08951 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28692 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42103 0.45505 0.45505 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63683 0.67019 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88030 0.88495 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07215 1.07215 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12894 1.20964 1.20964 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30851 1.30851 1.31024 1.42171 Alpha virt. eigenvalues -- 1.42171 1.49848 1.66277 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80270 1.80270 1.84802 1.84802 1.91405 Alpha virt. eigenvalues -- 1.93278 1.93278 1.98905 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32504 2.33074 2.33074 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35662 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47259 2.49609 2.49609 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71126 2.71126 2.73529 2.90042 2.90042 Alpha virt. eigenvalues -- 2.90130 3.11333 3.14802 3.14802 3.15223 Alpha virt. eigenvalues -- 3.44212 3.44212 3.56578 3.62923 3.62923 Alpha virt. eigenvalues -- 4.02044 4.16629 4.16629 4.31307 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74679 1 1 H 1S 0.00015 -0.00009 0.00014 -0.00023 0.00001 2 2S -0.00027 0.00016 -0.00033 0.00026 0.00023 3 3PX -0.00007 0.00004 -0.00003 0.00021 0.00034 4 3PY -0.00004 0.00002 -0.00002 0.00012 -0.00036 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.00017 0.00014 -0.00023 -0.00003 7 2S 0.00000 -0.00031 -0.00033 0.00026 -0.00046 8 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00009 0.00004 -0.00024 0.00024 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00015 -0.00009 0.00014 -0.00023 0.00001 12 2S 0.00027 0.00016 -0.00033 0.00026 0.00023 13 3PX -0.00007 -0.00004 0.00003 -0.00021 -0.00034 14 3PY 0.00004 0.00002 -0.00002 0.00012 -0.00036 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00028 17 2S 0.00000 0.02840 0.02017 0.00097 0.00015 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00038 0.00025 -0.00038 0.00013 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00368 0.00246 -0.00857 -0.00118 22 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00011 0.00010 0.00493 -0.00079 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00705 -0.00501 0.00042 0.00023 26 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00048 27 4ZZ 0.00000 -0.00693 -0.00486 0.00066 -0.00005 28 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 N 1S 0.70187 -0.40522 0.57308 -0.00007 -0.00014 32 2S 0.02460 -0.01420 0.02017 0.00097 -0.00007 33 2PX -0.00028 0.00016 -0.00021 0.00033 0.00017 34 2PY -0.00016 0.00009 -0.00012 0.00019 -0.00017 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00318 -0.00184 0.00246 -0.00857 0.00059 37 3PX 0.00009 -0.00004 -0.00009 -0.00427 -0.00172 38 3PY 0.00004 -0.00005 -0.00005 -0.00246 0.00218 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00594 0.00345 -0.00493 0.00015 0.00002 41 4YY -0.00607 0.00347 -0.00499 0.00033 -0.00037 42 4ZZ -0.00600 0.00346 -0.00486 0.00066 0.00002 43 4XY 0.00010 -0.00007 0.00005 -0.00018 -0.00021 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 6 N 1S -0.70187 -0.40522 0.57308 -0.00007 -0.00014 47 2S -0.02460 -0.01420 0.02017 0.00097 -0.00007 48 2PX -0.00028 -0.00016 0.00021 -0.00033 -0.00017 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 0.00059 52 3PX 0.00009 0.00004 0.00009 0.00427 0.00172 53 3PY -0.00004 -0.00005 -0.00005 -0.00246 0.00218 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00594 0.00345 -0.00493 0.00015 0.00002 56 4YY 0.00607 0.00347 -0.00499 0.00033 -0.00037 57 4ZZ 0.00600 0.00346 -0.00486 0.00066 0.00002 58 4XY 0.00010 0.00007 -0.00005 0.00018 0.00021 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 7 B 1S 0.00000 0.00000 0.00001 0.57325 -0.40529 62 2S -0.00010 0.00006 0.00022 0.03277 -0.02308 63 2PX 0.00001 -0.00028 -0.00025 -0.00139 0.00054 64 2PY 0.00028 0.00032 -0.00015 -0.00080 0.00042 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00041 -0.00024 -0.00054 -0.00460 0.00487 67 3PX -0.00002 0.00022 0.00007 -0.00490 -0.00169 68 3PY -0.00022 -0.00023 0.00004 -0.00283 -0.00004 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00002 0.00019 0.00011 -0.00456 0.00350 71 4YY -0.00021 -0.00008 0.00021 -0.00478 0.00386 72 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 0.00419 73 4XY 0.00000 -0.00013 -0.00009 0.00022 0.00040 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 8 H 1S -0.00001 0.00000 0.00001 -0.00061 0.00030 77 2S 0.00000 0.00000 0.00006 0.00410 0.00018 78 3PX -0.00001 0.00001 0.00002 0.00001 0.00011 79 3PY -0.00001 0.00000 0.00001 0.00001 -0.00003 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 B 1S 0.00000 0.00000 0.00001 0.57325 -0.40529 82 2S 0.00010 0.00006 0.00022 0.03277 -0.02308 83 2PX 0.00001 0.00028 0.00025 0.00139 -0.00054 84 2PY -0.00028 0.00032 -0.00015 -0.00080 0.00042 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00041 -0.00024 -0.00054 -0.00460 0.00487 87 3PX -0.00002 -0.00022 -0.00007 0.00490 0.00169 88 3PY 0.00022 -0.00023 0.00004 -0.00283 -0.00004 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX -0.00002 0.00019 0.00011 -0.00456 0.00350 91 4YY 0.00021 -0.00008 0.00021 -0.00478 0.00386 92 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 0.00419 93 4XY 0.00000 0.00013 0.00009 -0.00022 -0.00040 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00030 97 2S 0.00000 0.00000 0.00006 0.00410 0.00018 98 3PX -0.00001 -0.00001 -0.00002 -0.00001 -0.00011 99 3PY 0.00001 0.00000 0.00001 0.00001 -0.00003 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 B 1S 0.00000 0.00000 0.00001 0.57325 0.81057 102 2S 0.00000 -0.00012 0.00022 0.03277 0.04615 103 2PX -0.00048 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 -0.00017 0.00029 0.00160 0.00136 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00048 -0.00054 -0.00460 -0.00975 107 3PX 0.00036 0.00000 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0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.07131 0.00000 0.13497 0.15888 7 2S 0.00000 0.00671 0.00000 0.02809 0.08545 8 3PX 0.00056 0.00000 -0.00003 0.00000 0.00000 9 3PY 0.00000 -0.00944 0.00000 -0.01722 -0.00834 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00002 0.07131 -0.11689 -0.06748 0.15888 12 2S 0.00040 0.00671 -0.02433 -0.01405 0.08545 13 3PX -0.00004 -0.00817 0.01291 0.00747 -0.00723 14 3PY 0.00034 0.00472 -0.00747 -0.00428 0.00417 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 N 1S 0.00000 -0.11422 0.00000 -0.17108 -0.01437 17 2S 0.00000 0.23215 0.00000 0.35097 0.02940 18 2PX 0.00027 0.00000 -0.01842 0.00000 0.00000 19 2PY 0.00000 -0.01633 0.00000 0.03451 0.26457 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.23339 0.00000 0.35559 0.06460 22 3PX -0.00318 0.00000 -0.01459 0.00000 0.00000 23 3PY 0.00000 -0.00790 0.00000 0.01227 0.10384 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00064 0.00000 -0.00328 -0.00526 26 4YY 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0.00066 116 12 H 1S 0.00723 -0.00022 0.00000 0.00000 0.00000 117 2S 0.00991 0.00021 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000 119 3PY 0.00016 -0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 116 117 118 119 120 116 12 H 1S 0.21116 117 2S 0.14971 0.26860 118 3PX 0.00000 0.00000 0.00002 119 3PY 0.00000 0.00000 0.00000 0.00039 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 Gross orbital populations: 1 1 1 H 1S 0.52087 2 2S 0.20144 3 3PX 0.01221 4 3PY 0.00807 5 3PZ 0.00700 6 2 H 1S 0.52087 7 2S 0.20144 8 3PX 0.00600 9 3PY 0.01428 10 3PZ 0.00700 11 3 H 1S 0.52087 12 2S 0.20144 13 3PX 0.01221 14 3PY 0.00807 15 3PZ 0.00700 16 4 N 1S 1.99164 17 2S 0.77181 18 2PX 0.88749 19 2PY 0.80679 20 2PZ 0.86381 21 3S 0.79855 22 3PX 0.33527 23 3PY 0.35000 24 3PZ 0.68624 25 4XX -0.00295 26 4YY -0.00372 27 4ZZ -0.01870 28 4XY 0.00303 29 4XZ 0.00113 30 4YZ 0.00056 31 5 N 1S 1.99164 32 2S 0.77181 33 2PX 0.82696 34 2PY 0.86731 35 2PZ 0.86381 36 3S 0.79855 37 3PX 0.34632 38 3PY 0.33895 39 3PZ 0.68624 40 4XX -0.00543 41 4YY -0.00505 42 4ZZ -0.01870 43 4XY 0.00683 44 4XZ 0.00070 45 4YZ 0.00099 46 6 N 1S 1.99164 47 2S 0.77181 48 2PX 0.82696 49 2PY 0.86731 50 2PZ 0.86381 51 3S 0.79855 52 3PX 0.34632 53 3PY 0.33895 54 3PZ 0.68624 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 7 B 1S 1.99177 62 2S 0.54677 63 2PX 0.63444 64 2PY 0.61135 65 2PZ 0.25165 66 3S 0.24549 67 3PX 0.09918 68 3PY 0.05926 69 3PZ 0.16727 70 4XX 0.02597 71 4YY 0.02927 72 4ZZ -0.02133 73 4XY 0.02978 74 4XZ 0.00820 75 4YZ 0.01361 76 8 H 1S 0.52870 77 2S 0.55200 78 3PX 0.00395 79 3PY 0.00160 80 3PZ 0.00052 81 9 B 1S 1.99177 82 2S 0.54677 83 2PX 0.63444 84 2PY 0.61135 85 2PZ 0.25165 86 3S 0.24549 87 3PX 0.09918 88 3PY 0.05926 89 3PZ 0.16727 90 4XX 0.02597 91 4YY 0.02927 92 4ZZ -0.02133 93 4XY 0.02978 94 4XZ 0.00820 95 4YZ 0.01361 96 10 H 1S 0.52870 97 2S 0.55200 98 3PX 0.00395 99 3PY 0.00160 100 3PZ 0.00052 101 11 B 1S 1.99177 102 2S 0.54677 103 2PX 0.59981 104 2PY 0.64599 105 2PZ 0.25165 106 3S 0.24549 107 3PX 0.03930 108 3PY 0.11914 109 3PZ 0.16727 110 4XX 0.02928 111 4YY 0.02267 112 4ZZ -0.02133 113 4XY 0.03307 114 4XZ 0.01632 115 4YZ 0.00550 116 12 H 1S 0.52870 117 2S 0.55200 118 3PX 0.00042 119 3PY 0.00513 120 3PZ 0.00052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455252 -0.000107 -0.000107 0.002242 0.356214 0.002242 2 H -0.000107 0.455252 -0.000107 0.356214 0.002242 0.002242 3 H -0.000107 -0.000107 0.455252 0.002242 0.002242 0.356214 4 N 0.002242 0.356214 0.002242 6.334863 -0.026621 -0.026621 5 N 0.356214 0.002242 0.002242 -0.026621 6.334863 -0.026621 6 N 0.002242 0.002242 0.356214 -0.026621 -0.026621 6.334863 7 B 0.000833 -0.030045 -0.030045 0.460195 -0.017051 0.460195 8 H 0.000008 -0.003445 -0.003445 -0.037329 -0.000062 -0.037329 9 B -0.030045 -0.030045 0.000833 0.460195 0.460195 -0.017051 10 H -0.003445 -0.003445 0.000008 -0.037329 -0.037329 -0.000062 11 B -0.030045 0.000833 -0.030045 -0.017051 0.460195 0.460195 12 H -0.003445 0.000008 -0.003445 -0.000062 -0.037329 -0.037329 7 8 9 10 11 12 1 H 0.000833 0.000008 -0.030045 -0.003445 -0.030045 -0.003445 2 H -0.030045 -0.003445 -0.030045 -0.003445 0.000833 0.000008 3 H -0.030045 -0.003445 0.000833 0.000008 -0.030045 -0.003445 4 N 0.460195 -0.037329 0.460195 -0.037329 -0.017051 -0.000062 5 N -0.017051 -0.000062 0.460195 -0.037329 0.460195 -0.037329 6 N 0.460195 -0.037329 -0.017051 -0.000062 0.460195 -0.037329 7 B 3.477723 0.383121 -0.009024 0.002909 -0.009024 0.002909 8 H 0.383121 0.779632 0.002909 -0.000098 0.002909 -0.000098 9 B -0.009024 0.002909 3.477723 0.383121 -0.009024 0.002909 10 H 0.002909 -0.000098 0.383121 0.779632 0.002909 -0.000098 11 B -0.009024 0.002909 -0.009024 0.002909 3.477723 0.383121 12 H 0.002909 -0.000098 0.002909 -0.000098 0.383121 0.779632 Mulliken charges: 1 1 H 0.250406 2 H 0.250406 3 H 0.250406 4 N -0.470938 5 N -0.470938 6 N -0.470938 7 B 0.307303 8 H -0.086771 9 B 0.307303 10 H -0.086771 11 B 0.307303 12 H -0.086771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N -0.220532 5 N -0.220532 6 N -0.220532 7 B 0.220532 9 B 0.220532 11 B 0.220532 Electronic spatial extent (au): = 476.2371 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= -33.2458 YY= -33.2458 ZZ= -36.8213 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= 14.3982 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3982 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8711 YYYY= -303.8711 ZZZZ= -36.6051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2904 XXZZ= -61.7537 YYZZ= -61.7537 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977509588806D+02 E-N=-9.595040978660D+02 KE= 2.403802676106D+02 Symmetry A1 KE= 1.512551392642D+02 Symmetry A2 KE= 2.950933257219D+00 Symmetry B1 KE= 8.093703154505D+01 Symmetry B2 KE= 5.237163544118D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315470 21.954826 2 (E')--O -14.315470 21.954826 3 (A1')--O -14.315467 21.954758 4 (A1')--O -6.746802 10.796651 5 (E')--O -6.746794 10.794924 6 (E')--O -6.746794 10.794924 7 (A1')--O -0.888564 1.825040 8 (E')--O -0.835164 1.979274 9 (E')--O -0.835164 1.979274 10 (A1')--O -0.551374 1.276530 11 (E')--O -0.524557 1.473247 12 (E')--O -0.524557 1.473247 13 (E')--O -0.434043 1.481409 14 (E')--O -0.434043 1.481409 15 (A2')--O -0.432017 1.596663 16 (A1')--O -0.386436 0.902738 17 (A2")--O -0.361340 1.143115 18 (E')--O -0.319913 1.188173 19 (E')--O -0.319913 1.188173 20 (E")--O -0.275936 1.475467 21 (E")--O -0.275936 1.475467 22 (E")--V 0.024229 1.052973 23 (E")--V 0.024229 1.052973 24 (A1')--V 0.089507 1.039875 25 (E')--V 0.118245 1.085554 26 (E')--V 0.118245 1.085554 27 (A2")--V 0.124963 1.392397 28 (A1')--V 0.168974 1.091897 29 (E')--V 0.196422 1.111659 30 (E')--V 0.196422 1.111659 31 (A2')--V 0.242539 0.752654 32 (E')--V 0.271834 1.069743 33 (E')--V 0.271834 1.069743 34 (A1')--V 0.286916 1.027121 35 (E')--V 0.345610 1.607844 36 (E')--V 0.345610 1.607844 37 (A2")--V 0.421031 1.588877 38 (E')--V 0.455054 1.253710 39 (E')--V 0.455054 1.253710 40 (E")--V 0.479098 1.516999 41 (E")--V 0.479098 1.516999 42 (A1')--V 0.500907 1.391707 43 (E')--V 0.553089 2.133401 44 (E')--V 0.553089 2.133401 45 (A1')--V 0.636831 3.007722 46 (A2')--V 0.670191 2.914006 47 (E')--V 0.763906 2.072825 48 (E')--V 0.763906 2.072825 49 (E")--V 0.790169 2.857708 50 (E")--V 0.790169 2.857708 51 (E')--V 0.837996 2.552786 52 (E')--V 0.837996 2.552786 53 (A1')--V 0.874197 1.925844 54 (A2")--V 0.880303 2.876471 55 (A1')--V 0.884954 2.847741 56 (E')--V 0.889079 2.602120 57 (E')--V 0.889079 2.602120 58 (A2')--V 1.020880 2.261610 59 (E')--V 1.072148 2.406931 60 (E')--V 1.072148 2.406931 61 (A1")--V 1.093470 2.039210 62 (A1')--V 1.110878 2.632614 63 (A2")--V 1.128944 2.032448 64 (E")--V 1.209644 2.101186 65 (E")--V 1.209644 2.101186 66 (E')--V 1.247143 2.313150 67 (E')--V 1.247143 2.313150 68 (E")--V 1.308514 2.291444 69 (E")--V 1.308514 2.291444 70 (A1')--V 1.310243 2.176770 71 (E')--V 1.421709 2.745523 72 (E')--V 1.421709 2.745523 73 (A1')--V 1.498481 2.514517 74 (A2')--V 1.662767 3.325448 75 (E')--V 1.744797 3.159115 76 (E')--V 1.744797 3.159115 77 (E')--V 1.802695 3.023913 78 (E')--V 1.802695 3.023913 79 (E")--V 1.848024 2.818089 80 (E")--V 1.848024 2.818089 81 (A2")--V 1.914052 2.886502 82 (E')--V 1.932785 3.310713 83 (E')--V 1.932785 3.310713 84 (A1')--V 1.989051 3.270388 85 (E")--V 2.148757 3.311274 86 (E")--V 2.148757 3.311274 87 (A2')--V 2.299263 3.603819 88 (A2")--V 2.325038 3.123920 89 (E')--V 2.330741 3.547999 90 (E')--V 2.330741 3.547999 91 (E")--V 2.347184 3.141040 92 (E")--V 2.347184 3.141040 93 (A1')--V 2.356623 3.796496 94 (E')--V 2.376981 3.711839 95 (E')--V 2.376981 3.711839 96 (A2')--V 2.441104 3.419839 97 (A1")--V 2.472590 3.627530 98 (E')--V 2.496092 3.783738 99 (E')--V 2.496092 3.783738 100 (E")--V 2.598359 3.553948 101 (E")--V 2.598359 3.553948 102 (E')--V 2.711259 4.140650 103 (E')--V 2.711259 4.140650 104 (A2")--V 2.735286 3.729400 105 (E')--V 2.900421 4.501561 106 (E')--V 2.900421 4.501561 107 (A1')--V 2.901299 4.661557 108 (A2')--V 3.113335 4.564283 109 (E')--V 3.148020 4.608568 110 (E')--V 3.148020 4.608568 111 (A1')--V 3.152233 5.005616 112 (E')--V 3.442116 5.692616 113 (E')--V 3.442116 5.692616 114 (A1')--V 3.565779 6.696788 115 (E')--V 3.629233 7.638418 116 (E')--V 3.629233 7.638418 117 (A1')--V 4.020436 7.867760 118 (E')--V 4.166292 9.795284 119 (E')--V 4.166292 9.795284 120 (A1')--V 4.313071 8.870928 Total kinetic energy from orbitals= 2.403802676106D+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 energy 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) 0.56571 0.16532 2 H 1 S Ryd( 2S) 0.00101 0.62896 3 H 1 px Ryd( 2p) 0.00049 2.94730 4 H 1 py Ryd( 2p) 0.00040 2.65621 5 H 1 pz Ryd( 2p) 0.00039 2.26812 6 H 2 S Val( 1S) 0.56571 0.16532 7 H 2 S Ryd( 2S) 0.00101 0.62896 8 H 2 px Ryd( 2p) 0.00035 2.51066 9 H 2 py Ryd( 2p) 0.00053 3.09285 10 H 2 pz Ryd( 2p) 0.00039 2.26812 11 H 3 S Val( 1S) 0.56571 0.16532 12 H 3 S Ryd( 2S) 0.00101 0.62896 13 H 3 px Ryd( 2p) 0.00049 2.94730 14 H 3 py Ryd( 2p) 0.00040 2.65621 15 H 3 pz Ryd( 2p) 0.00039 2.26812 16 N 4 S Cor( 1S) 1.99943 -14.13061 17 N 4 S Val( 2S) 1.38320 -0.58958 18 N 4 S Ryd( 3S) 0.00034 1.59084 19 N 4 S Ryd( 4S) 0.00002 3.78948 20 N 4 px Val( 2p) 1.60176 -0.28169 21 N 4 px Ryd( 3p) 0.00094 1.15450 22 N 4 py Val( 2p) 1.48622 -0.22336 23 N 4 py Ryd( 3p) 0.00238 1.28105 24 N 4 pz Val( 2p) 1.62703 -0.22314 25 N 4 pz Ryd( 3p) 0.00005 0.82006 26 N 4 dxy Ryd( 3d) 0.00014 2.54173 27 N 4 dxz Ryd( 3d) 0.00004 1.98334 28 N 4 dyz Ryd( 3d) 0.00007 1.94402 29 N 4 dx2y2 Ryd( 3d) 0.00039 2.73155 30 N 4 dz2 Ryd( 3d) 0.00040 2.36145 31 N 5 S Cor( 1S) 1.99943 -14.13061 32 N 5 S Val( 2S) 1.38320 -0.58958 33 N 5 S Ryd( 3S) 0.00034 1.59084 34 N 5 S Ryd( 4S) 0.00002 3.78948 35 N 5 px Val( 2p) 1.51510 -0.23794 36 N 5 px Ryd( 3p) 0.00202 1.24941 37 N 5 py Val( 2p) 1.57287 -0.26711 38 N 5 py Ryd( 3p) 0.00130 1.18613 39 N 5 pz Val( 2p) 1.62703 -0.22314 40 N 5 pz Ryd( 3p) 0.00005 0.82006 41 N 5 dxy Ryd( 3d) 0.00033 2.68409 42 N 5 dxz Ryd( 3d) 0.00006 1.95385 43 N 5 dyz Ryd( 3d) 0.00005 1.97351 44 N 5 dx2y2 Ryd( 3d) 0.00021 2.58918 45 N 5 dz2 Ryd( 3d) 0.00040 2.36145 46 N 6 S Cor( 1S) 1.99943 -14.13061 47 N 6 S Val( 2S) 1.38320 -0.58958 48 N 6 S Ryd( 3S) 0.00034 1.59084 49 N 6 S Ryd( 4S) 0.00002 3.78948 50 N 6 px Val( 2p) 1.51510 -0.23794 51 N 6 px Ryd( 3p) 0.00202 1.24941 52 N 6 py Val( 2p) 1.57287 -0.26711 53 N 6 py Ryd( 3p) 0.00130 1.18613 54 N 6 pz Val( 2p) 1.62703 -0.22314 55 N 6 pz Ryd( 3p) 0.00005 0.82006 56 N 6 dxy Ryd( 3d) 0.00033 2.68409 57 N 6 dxz Ryd( 3d) 0.00006 1.95385 58 N 6 dyz Ryd( 3d) 0.00005 1.97351 59 N 6 dx2y2 Ryd( 3d) 0.00021 2.58918 60 N 6 dz2 Ryd( 3d) 0.00040 2.36145 61 B 7 S Cor( 1S) 1.99917 -6.65183 62 B 7 S Val( 2S) 0.62936 0.07001 63 B 7 S Ryd( 3S) 0.00092 0.77039 64 B 7 S Ryd( 4S) 0.00018 3.14011 65 B 7 px Val( 2p) 0.68985 0.19755 66 B 7 px Ryd( 3p) 0.00365 0.57870 67 B 7 py Val( 2p) 0.54929 0.19361 68 B 7 py Ryd( 3p) 0.00446 0.49239 69 B 7 pz Val( 2p) 0.37018 0.01427 70 B 7 pz Ryd( 3p) 0.00048 0.44321 71 B 7 dxy Ryd( 3d) 0.00150 2.20028 72 B 7 dxz Ryd( 3d) 0.00072 1.52588 73 B 7 dyz Ryd( 3d) 0.00102 1.56182 74 B 7 dx2y2 Ryd( 3d) 0.00177 2.08655 75 B 7 dz2 Ryd( 3d) 0.00050 1.90432 76 H 8 S Val( 1S) 1.07585 0.00992 77 H 8 S Ryd( 2S) 0.00025 0.73751 78 H 8 px Ryd( 2p) 0.00032 2.82211 79 H 8 py Ryd( 2p) 0.00011 2.54031 80 H 8 pz Ryd( 2p) 0.00001 2.22591 81 B 9 S Cor( 1S) 1.99917 -6.65183 82 B 9 S Val( 2S) 0.62936 0.07001 83 B 9 S Ryd( 3S) 0.00092 0.77039 84 B 9 S Ryd( 4S) 0.00018 3.14011 85 B 9 px Val( 2p) 0.68985 0.19755 86 B 9 px Ryd( 3p) 0.00365 0.57870 87 B 9 py Val( 2p) 0.54929 0.19361 88 B 9 py Ryd( 3p) 0.00446 0.49239 89 B 9 pz Val( 2p) 0.37018 0.01427 90 B 9 pz Ryd( 3p) 0.00048 0.44321 91 B 9 dxy Ryd( 3d) 0.00150 2.20028 92 B 9 dxz Ryd( 3d) 0.00072 1.52588 93 B 9 dyz Ryd( 3d) 0.00102 1.56182 94 B 9 dx2y2 Ryd( 3d) 0.00177 2.08655 95 B 9 dz2 Ryd( 3d) 0.00050 1.90432 96 H 10 S Val( 1S) 1.07585 0.00992 97 H 10 S Ryd( 2S) 0.00025 0.73751 98 H 10 px Ryd( 2p) 0.00032 2.82211 99 H 10 py Ryd( 2p) 0.00011 2.54031 100 H 10 pz Ryd( 2p) 0.00001 2.22591 101 B 11 S Cor( 1S) 1.99917 -6.65183 102 B 11 S Val( 2S) 0.62936 0.07001 103 B 11 S Ryd( 3S) 0.00092 0.77039 104 B 11 S Ryd( 4S) 0.00018 3.14011 105 B 11 px Val( 2p) 0.47901 0.19164 106 B 11 px Ryd( 3p) 0.00486 0.44923 107 B 11 py Val( 2p) 0.76013 0.19952 108 B 11 py Ryd( 3p) 0.00325 0.62186 109 B 11 pz Val( 2p) 0.37018 0.01427 110 B 11 pz Ryd( 3p) 0.00048 0.44321 111 B 11 dxy Ryd( 3d) 0.00190 2.02968 112 B 11 dxz Ryd( 3d) 0.00118 1.57979 113 B 11 dyz Ryd( 3d) 0.00057 1.50790 114 B 11 dx2y2 Ryd( 3d) 0.00136 2.25715 115 B 11 dz2 Ryd( 3d) 0.00050 1.90432 116 H 12 S Val( 1S) 1.07585 0.00992 117 H 12 S Ryd( 2S) 0.00025 0.73751 118 H 12 px Ryd( 2p) 0.00001 2.39941 119 H 12 py Ryd( 2p) 0.00042 2.96301 120 H 12 pz Ryd( 2p) 0.00001 2.22591 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43200 0.00000 0.56571 0.00228 0.56800 H 2 0.43200 0.00000 0.56571 0.00228 0.56800 H 3 0.43200 0.00000 0.56571 0.00228 0.56800 N 4 -1.10241 1.99943 6.09820 0.00478 8.10241 N 5 -1.10241 1.99943 6.09820 0.00478 8.10241 N 6 -1.10241 1.99943 6.09820 0.00478 8.10241 B 7 0.74694 1.99917 2.23868 0.01521 4.25306 H 8 -0.07654 0.00000 1.07585 0.00069 1.07654 B 9 0.74694 1.99917 2.23868 0.01521 4.25306 H 10 -0.07654 0.00000 1.07585 0.00069 1.07654 B 11 0.74694 1.99917 2.23868 0.01521 4.25306 H 12 -0.07654 0.00000 1.07585 0.00069 1.07654 ======================================================================= * Total * 0.00000 11.99579 29.93530 0.06891 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93530 ( 99.7843% of 30) Natural Minimal Basis 41.93109 ( 99.8359% of 42) Natural Rydberg Basis 0.06891 ( 0.1641% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 0.57) H 3 1S( 0.57) N 4 [core]2S( 1.38)2p( 4.71) N 5 [core]2S( 1.38)2p( 4.71) N 6 [core]2S( 1.38)2p( 4.71) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 8 1S( 1.08) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 10 1S( 1.08) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 12 1S( 1.08) 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 40.69811 1.30189 6 12 0 3 3 3 0.03 2(2) 1.90 40.69811 1.30189 6 12 0 3 3 3 0.03 3(1) 1.80 41.27961 0.72039 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28382 ( 97.613% of 30) ================== ============================ Total Lewis 41.27961 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67712 ( 1.612% of 42) Rydberg non-Lewis 0.04326 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72039 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98494) BD ( 1) H 1 - N 5 ( 28.08%) 0.5299* H 1 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 71.92%) 0.8481* N 5 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 2. (1.98494) BD ( 1) H 2 - N 4 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 71.92%) 0.8481* N 4 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 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 3. (1.98494) BD ( 1) H 3 - N 6 ( 28.08%) 0.5299* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 71.92%) 0.8481* N 6 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 4. (1.98437) BD ( 1) N 4 - B 7 ( 76.47%) 0.8745* N 4 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 7 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 5. (1.82089) BD ( 2) N 4 - B 7 ( 88.21%) 0.9392* N 4 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 7 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 6. (1.98437) BD ( 1) N 4 - B 9 ( 76.47%) 0.8745* N 4 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 9 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 7. (1.98437) BD ( 1) N 5 - B 9 ( 76.47%) 0.8745* N 5 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 9 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 8. (1.82089) BD ( 2) N 5 - B 9 ( 88.21%) 0.9392* N 5 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 0.0038 0.0027 0.0000 0.0000 ( 11.79%) 0.3433* B 9 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 9. (1.98437) BD ( 1) N 5 - B 11 ( 76.47%) 0.8745* N 5 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 -0.4320 0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 -0.0175 0.0206 10. (1.98437) BD ( 1) N 6 - B 7 ( 76.47%) 0.8745* N 6 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 7 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 11. (1.98437) BD ( 1) N 6 - B 11 ( 76.47%) 0.8745* N 6 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 -0.4320 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 12. (1.82089) BD ( 2) N 6 - B 11 ( 88.21%) 0.9392* N 6 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 13. (1.98670) BD ( 1) B 7 - H 8 ( 45.97%) 0.6780* B 7 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 0.3950 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7351* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 14. (1.98670) BD ( 1) B 9 - H 10 ( 45.97%) 0.6780* B 9 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 0.3950 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7351* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 15. (1.98670) BD ( 1) B 11 - H 12 ( 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 ( 54.03%) 0.7351* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 16. (1.99943) CR ( 1) N 4 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 5 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 6 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 7 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 9 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 21. (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 22. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1035 -0.0598 0.0000 23. (0.00039) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00035) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.95( 98.48%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1195 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 1.0000 0.0000 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.95( 98.48%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1035 -0.0598 0.0000 31. (0.00039) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 32. (0.00035) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.95( 98.48%) 34. (0.00156) RY*( 1) N 4 s( 0.71%)p99.99( 92.49%)d 9.52( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 -0.0002 35. (0.00095) RY*( 2) N 4 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 36. (0.00010) RY*( 3) N 4 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8800 0.1927 0.0000 0.0000 0.0051 0.0343 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3791 -0.2085 37. (0.00009) RY*( 4) N 4 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 38. (0.00004) RY*( 5) N 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00003) RY*( 6) N 4 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 40. (0.00002) RY*( 7) N 4 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 41. (0.00000) RY*( 8) N 4 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 42. (0.00001) RY*( 9) N 4 s( 13.22%)p 0.55( 7.21%)d 6.02( 79.57%) 43. (0.00001) RY*(10) N 4 s( 5.31%)p 0.01( 0.04%)d17.82( 94.65%) 44. (0.00156) RY*( 1) N 5 s( 0.71%)p99.99( 92.49%)d 9.52( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2258 0.0000 0.0000 -0.1303 -0.0002 45. (0.00095) RY*( 2) N 5 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 46. (0.00010) RY*( 3) N 5 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8800 0.1927 -0.0044 -0.0297 -0.0025 -0.0171 0.0000 0.0000 0.3283 0.0000 0.0000 0.1895 -0.2085 47. (0.00009) RY*( 4) N 5 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 48. (0.00004) RY*( 5) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00003) RY*( 6) N 5 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 50. (0.00002) RY*( 7) N 5 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 51. (0.00000) RY*( 8) N 5 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 52. (0.00001) RY*( 9) N 5 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 53. (0.00001) RY*(10) N 5 s( 5.26%)p 0.01( 0.03%)d18.01( 94.71%) 54. (0.00156) RY*( 1) N 6 s( 0.71%)p99.99( 92.49%)d 9.52( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2258 0.0000 0.0000 -0.1303 -0.0002 55. (0.00095) RY*( 2) N 6 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 56. (0.00010) RY*( 3) N 6 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8800 0.1927 0.0044 0.0297 -0.0025 -0.0171 0.0000 0.0000 -0.3283 0.0000 0.0000 0.1895 -0.2085 57. (0.00009) RY*( 4) N 6 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 58. (0.00004) RY*( 5) N 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 59. (0.00003) RY*( 6) N 6 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 60. (0.00002) RY*( 7) N 6 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 61. (0.00000) RY*( 8) N 6 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 62. (0.00001) RY*( 9) N 6 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 63. (0.00001) RY*(10) N 6 s( 5.26%)p 0.01( 0.03%)d18.01( 94.71%) 64. (0.00332) RY*( 1) B 7 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 0.3830 0.0000 0.0000 0.2211 -0.0480 65. (0.00273) RY*( 2) B 7 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 0.0116 0.0000 66. (0.00202) RY*( 3) B 7 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 0.0161 0.0000 -0.5074 0.8602 0.0000 0.0000 67. (0.00072) RY*( 4) B 7 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 68. (0.00042) RY*( 5) B 7 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 69. (0.00021) RY*( 6) B 7 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0067 -0.1172 0.0039 -0.0676 0.0000 0.0000 -0.2926 0.0000 0.0000 -0.1689 0.0137 70. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.22%)d 0.58( 36.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7951 0.0000 -0.5158 -0.3190 0.0000 0.0000 71. (0.00000) RY*( 8) B 7 s( 26.28%)p 0.57( 14.99%)d 2.23( 58.72%) 72. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.91%)d 1.71( 63.09%) 73. (0.00001) RY*(10) B 7 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 74. (0.00025) RY*( 1) H 8 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0302 0.0175 0.0000 75. (0.00001) RY*( 2) H 8 s( 0.12%)p99.99( 99.88%) 76. (0.00001) RY*( 3) H 8 s( 0.04%)p99.99( 99.96%) 77. (0.00001) RY*( 4) H 8 s( 0.00%)p 1.00(100.00%) 78. (0.00332) RY*( 1) B 9 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 -0.3830 0.0000 0.0000 0.2211 -0.0480 79. (0.00273) RY*( 2) B 9 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 0.0116 0.0000 80. (0.00202) RY*( 3) B 9 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 -0.0161 0.0000 0.4913 0.8695 0.0000 0.0000 81. (0.00072) RY*( 4) B 9 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 82. (0.00042) RY*( 5) B 9 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 83. (0.00021) RY*( 6) B 9 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 -0.0067 0.1172 0.0039 -0.0676 0.0000 0.0000 0.2926 0.0000 0.0000 -0.1689 0.0137 84. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.22%)d 0.58( 36.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7951 0.0000 0.5342 -0.2872 0.0000 0.0000 85. (0.00000) RY*( 8) B 9 s( 26.28%)p 0.57( 14.99%)d 2.23( 58.72%) 86. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.91%)d 1.71( 63.09%) 87. (0.00001) RY*(10) B 9 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 88. (0.00025) RY*( 1) H 10 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0302 0.0175 0.0000 89. (0.00001) RY*( 2) H 10 s( 0.12%)p99.99( 99.88%) 90. (0.00001) RY*( 3) H 10 s( 0.04%)p99.99( 99.96%) 91. (0.00001) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 92. (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 93. (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 0.0134 0.0000 0.0000 0.0000 0.0000 94. (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 0.0161 0.0000 0.9987 0.0093 0.0000 0.0000 95. (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 -0.1714 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3188 0.0305 96. (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 97. (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 98. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.22%)d 0.58( 36.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7951 0.0000 -0.0184 0.6062 0.0000 0.0000 99. (0.00000) RY*( 8) B 11 s( 0.00%)p 1.00( 36.91%)d 1.71( 63.09%) 100. (0.00000) RY*( 9) B 11 s( 26.29%)p 0.57( 14.96%)d 2.23( 58.75%) 101. (0.00001) RY*(10) B 11 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 102. (0.00025) RY*( 1) H 12 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0349 0.0000 103. (0.00001) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 104. (0.00001) RY*( 3) H 12 s( 0.16%)p99.99( 99.84%) 105. (0.00001) RY*( 4) H 12 s( 0.00%)p 1.00(100.00%) 106. (0.01234) BD*( 1) H 1 - N 5 ( 71.92%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 28.08%) -0.5299* N 5 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 107. (0.01234) BD*( 1) H 2 - N 4 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 28.08%) -0.5299* N 4 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 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 108. (0.01234) BD*( 1) H 3 - N 6 ( 71.92%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 28.08%) -0.5299* N 6 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 109. (0.01540) BD*( 1) N 4 - B 7 ( 23.53%) 0.4851* N 4 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 7 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 110. (0.17643) BD*( 2) N 4 - B 7 ( 11.79%) 0.3433* N 4 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 7 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 111. (0.01540) BD*( 1) N 4 - B 9 ( 23.53%) 0.4851* N 4 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 9 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 112. (0.01540) BD*( 1) N 5 - B 9 ( 23.53%) 0.4851* N 5 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 9 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 113. (0.17643) BD*( 2) N 5 - B 9 ( 11.79%) 0.3433* N 5 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 -0.0038 -0.0027 0.0000 0.0000 ( 88.21%) -0.9392* B 9 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 114. (0.01540) BD*( 1) N 5 - B 11 ( 23.53%) 0.4851* N 5 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 0.4320 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 115. (0.01540) BD*( 1) N 6 - B 7 ( 23.53%) 0.4851* N 6 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 7 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 116. (0.01540) BD*( 1) N 6 - B 11 ( 23.53%) 0.4851* N 6 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 0.4320 -0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 0.0175 -0.0206 117. (0.17643) BD*( 2) N 6 - B 11 ( 11.79%) 0.3433* N 6 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 118. (0.00614) BD*( 1) B 7 - H 8 ( 54.03%) 0.7351* B 7 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 0.3950 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 119. (0.00614) BD*( 1) B 9 - H 10 ( 54.03%) 0.7351* B 9 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 0.3950 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 120. (0.00614) BD*( 1) B 11 - H 12 ( 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 ( 45.97%) -0.6780* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 4. BD ( 1) N 4 - B 7 90.0 331.4 90.0 335.5 4.1 90.0 149.1 2.3 5. BD ( 2) N 4 - B 7 90.0 331.4 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 1) N 4 - B 9 90.0 208.6 90.0 204.5 4.1 90.0 30.9 2.3 7. BD ( 1) N 5 - B 9 90.0 91.4 90.0 95.5 4.1 90.0 269.1 2.3 8. BD ( 2) N 5 - B 9 90.0 91.4 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) N 5 - B 11 90.0 328.6 90.0 324.5 4.1 90.0 150.9 2.3 10. BD ( 1) N 6 - B 7 90.0 88.6 90.0 84.5 4.1 90.0 270.9 2.3 11. BD ( 1) N 6 - B 11 90.0 211.4 90.0 215.5 4.1 90.0 29.1 2.3 12. BD ( 2) N 6 - B 11 90.0 211.4 0.0 0.0 90.0 0.0 0.0 90.0 110. BD*( 2) N 4 - B 7 90.0 331.4 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) N 5 - B 9 90.0 91.4 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) N 6 - B 11 90.0 211.4 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 - N 5 / 78. RY*( 1) B 9 0.90 1.53 0.033 1. BD ( 1) H 1 - N 5 / 92. RY*( 1) B 11 0.90 1.53 0.033 1. BD ( 1) H 1 - N 5 /111. BD*( 1) N 4 - B 9 1.83 1.12 0.040 1. BD ( 1) H 1 - N 5 /112. BD*( 1) N 5 - B 9 1.12 1.12 0.032 1. BD ( 1) H 1 - N 5 /114. BD*( 1) N 5 - B 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 5 /116. BD*( 1) N 6 - B 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 4 / 64. RY*( 1) B 7 0.90 1.53 0.033 2. BD ( 1) H 2 - N 4 / 78. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 4 /109. BD*( 1) N 4 - B 7 1.12 1.12 0.032 2. BD ( 1) H 2 - N 4 /111. BD*( 1) N 4 - B 9 1.12 1.12 0.032 2. BD ( 1) H 2 - N 4 /112. BD*( 1) N 5 - B 9 1.83 1.12 0.040 2. BD ( 1) H 2 - N 4 /115. BD*( 1) N 6 - B 7 1.83 1.12 0.040 3. BD ( 1) H 3 - N 6 / 64. RY*( 1) B 7 0.90 1.53 0.033 3. BD ( 1) H 3 - N 6 / 92. RY*( 1) B 11 0.90 1.53 0.033 3. BD ( 1) H 3 - N 6 /109. BD*( 1) N 4 - B 7 1.83 1.12 0.040 3. BD ( 1) H 3 - N 6 /114. BD*( 1) N 5 - B 11 1.83 1.12 0.040 3. BD ( 1) H 3 - N 6 /115. BD*( 1) N 6 - B 7 1.12 1.12 0.032 3. BD ( 1) H 3 - N 6 /116. BD*( 1) N 6 - B 11 1.12 1.12 0.032 4. BD ( 1) N 4 - B 7 / 79. RY*( 2) B 9 1.29 1.11 0.034 4. BD ( 1) N 4 - B 7 /107. BD*( 1) H 2 - N 4 1.65 1.18 0.039 4. BD ( 1) N 4 - B 7 /108. BD*( 1) H 3 - N 6 1.89 1.18 0.042 4. BD ( 1) N 4 - B 7 /111. BD*( 1) N 4 - B 9 5.01 1.19 0.069 4. BD ( 1) N 4 - B 7 /112. BD*( 1) N 5 - B 9 0.63 1.19 0.025 4. BD ( 1) N 4 - B 7 /119. BD*( 1) B 9 - H 10 1.52 1.20 0.038 5. BD ( 2) N 4 - B 7 / 27. RY*( 2) H 2 0.74 2.54 0.040 5. BD ( 2) N 4 - B 7 / 80. RY*( 3) B 9 0.95 1.85 0.039 5. BD ( 2) N 4 - B 7 / 84. RY*( 7) B 9 1.17 1.08 0.033 5. BD ( 2) N 4 - B 7 /110. BD*( 2) N 4 - B 7 0.72 0.33 0.014 5. BD ( 2) N 4 - B 7 /113. BD*( 2) N 5 - B 9 37.58 0.33 0.100 6. BD ( 1) N 4 - B 9 / 65. RY*( 2) B 7 1.29 1.11 0.034 6. BD ( 1) N 4 - B 9 /106. BD*( 1) H 1 - N 5 1.89 1.18 0.042 6. BD ( 1) N 4 - B 9 /107. BD*( 1) H 2 - N 4 1.65 1.18 0.039 6. BD ( 1) N 4 - B 9 /109. BD*( 1) N 4 - B 7 5.01 1.19 0.069 6. BD ( 1) N 4 - B 9 /115. BD*( 1) N 6 - B 7 0.63 1.19 0.025 6. BD ( 1) N 4 - B 9 /118. BD*( 1) B 7 - H 8 1.52 1.20 0.038 7. BD ( 1) N 5 - B 9 / 93. RY*( 2) B 11 1.29 1.11 0.034 7. BD ( 1) N 5 - B 9 /106. BD*( 1) H 1 - N 5 1.65 1.18 0.039 7. BD ( 1) N 5 - B 9 /107. BD*( 1) H 2 - N 4 1.89 1.18 0.042 7. BD ( 1) N 5 - B 9 /114. BD*( 1) N 5 - B 11 5.01 1.19 0.069 7. BD ( 1) N 5 - B 9 /116. BD*( 1) N 6 - B 11 0.63 1.19 0.025 7. BD ( 1) N 5 - B 9 /120. BD*( 1) B 11 - H 12 1.52 1.20 0.038 8. BD ( 2) N 5 - B 9 / 23. RY*( 2) H 1 0.74 2.54 0.040 8. BD ( 2) N 5 - B 9 / 94. RY*( 3) B 11 0.95 1.85 0.039 8. BD ( 2) N 5 - B 9 / 98. RY*( 7) B 11 1.17 1.08 0.033 8. BD ( 2) N 5 - B 9 /113. BD*( 2) N 5 - B 9 0.72 0.33 0.014 8. BD ( 2) N 5 - B 9 /117. BD*( 2) N 6 - B 11 37.58 0.33 0.100 9. BD ( 1) N 5 - B 11 / 79. RY*( 2) B 9 1.29 1.11 0.034 9. BD ( 1) N 5 - B 11 /106. BD*( 1) H 1 - N 5 1.65 1.18 0.039 9. BD ( 1) N 5 - B 11 /108. BD*( 1) H 3 - N 6 1.89 1.18 0.042 9. BD ( 1) N 5 - B 11 /111. BD*( 1) N 4 - B 9 0.63 1.19 0.025 9. BD ( 1) N 5 - B 11 /112. BD*( 1) N 5 - B 9 5.01 1.19 0.069 9. BD ( 1) N 5 - B 11 /119. BD*( 1) B 9 - H 10 1.52 1.20 0.038 10. BD ( 1) N 6 - B 7 / 93. RY*( 2) B 11 1.29 1.11 0.034 10. BD ( 1) N 6 - B 7 /107. BD*( 1) H 2 - N 4 1.89 1.18 0.042 10. BD ( 1) N 6 - B 7 /108. BD*( 1) H 3 - N 6 1.65 1.18 0.039 10. BD ( 1) N 6 - B 7 /114. BD*( 1) N 5 - B 11 0.63 1.19 0.025 10. BD ( 1) N 6 - B 7 /116. BD*( 1) N 6 - B 11 5.01 1.19 0.069 10. BD ( 1) N 6 - B 7 /120. BD*( 1) B 11 - H 12 1.52 1.20 0.038 11. BD ( 1) N 6 - B 11 / 65. RY*( 2) B 7 1.29 1.11 0.034 11. BD ( 1) N 6 - B 11 /106. BD*( 1) H 1 - N 5 1.89 1.18 0.042 11. BD ( 1) N 6 - B 11 /108. BD*( 1) H 3 - N 6 1.65 1.18 0.039 11. BD ( 1) N 6 - B 11 /109. BD*( 1) N 4 - B 7 0.63 1.19 0.025 11. BD ( 1) N 6 - B 11 /115. BD*( 1) N 6 - B 7 5.01 1.19 0.069 11. BD ( 1) N 6 - B 11 /118. BD*( 1) B 7 - H 8 1.52 1.20 0.038 12. BD ( 2) N 6 - B 11 / 31. RY*( 2) H 3 0.74 2.54 0.040 12. BD ( 2) N 6 - B 11 / 66. RY*( 3) B 7 0.95 1.85 0.039 12. BD ( 2) N 6 - B 11 / 70. RY*( 7) B 7 1.17 1.08 0.033 12. BD ( 2) N 6 - B 11 /110. BD*( 2) N 4 - B 7 37.58 0.33 0.100 12. BD ( 2) N 6 - B 11 /117. BD*( 2) N 6 - B 11 0.72 0.33 0.014 13. BD ( 1) B 7 - H 8 / 34. RY*( 1) N 4 0.70 1.88 0.032 13. BD ( 1) B 7 - H 8 / 54. RY*( 1) N 6 0.70 1.88 0.032 13. BD ( 1) B 7 - H 8 /111. BD*( 1) N 4 - B 9 3.38 0.91 0.050 13. BD ( 1) B 7 - H 8 /116. BD*( 1) N 6 - B 11 3.38 0.91 0.050 14. BD ( 1) B 9 - H 10 / 34. RY*( 1) N 4 0.70 1.88 0.032 14. BD ( 1) B 9 - H 10 / 44. RY*( 1) N 5 0.70 1.88 0.032 14. BD ( 1) B 9 - H 10 /109. BD*( 1) N 4 - B 7 3.38 0.91 0.050 14. BD ( 1) B 9 - H 10 /114. BD*( 1) N 5 - B 11 3.38 0.91 0.050 15. BD ( 1) B 11 - H 12 / 44. RY*( 1) N 5 0.70 1.88 0.032 15. BD ( 1) B 11 - H 12 / 54. RY*( 1) N 6 0.70 1.88 0.032 15. BD ( 1) B 11 - H 12 /112. BD*( 1) N 5 - B 9 3.38 0.91 0.050 15. BD ( 1) B 11 - H 12 /115. BD*( 1) N 6 - B 7 3.38 0.91 0.050 16. CR ( 1) N 4 / 65. RY*( 2) B 7 1.82 14.56 0.145 16. CR ( 1) N 4 / 79. RY*( 2) B 9 1.82 14.56 0.145 16. CR ( 1) N 4 /109. BD*( 1) N 4 - B 7 0.75 14.64 0.094 16. CR ( 1) N 4 /111. BD*( 1) N 4 - B 9 0.75 14.64 0.094 17. CR ( 1) N 5 / 79. RY*( 2) B 9 1.82 14.56 0.145 17. CR ( 1) N 5 / 93. RY*( 2) B 11 1.82 14.56 0.145 17. CR ( 1) N 5 /112. BD*( 1) N 5 - B 9 0.75 14.64 0.094 17. CR ( 1) N 5 /114. BD*( 1) N 5 - B 11 0.75 14.64 0.094 18. CR ( 1) N 6 / 65. RY*( 2) B 7 1.82 14.56 0.145 18. CR ( 1) N 6 / 93. RY*( 2) B 11 1.82 14.56 0.145 18. CR ( 1) N 6 /115. BD*( 1) N 6 - B 7 0.75 14.64 0.094 18. CR ( 1) N 6 /116. BD*( 1) N 6 - B 11 0.75 14.64 0.094 19. CR ( 1) B 7 /107. BD*( 1) H 2 - N 4 0.95 7.14 0.074 19. CR ( 1) B 7 /108. BD*( 1) H 3 - N 6 0.95 7.14 0.074 19. CR ( 1) B 7 /111. BD*( 1) N 4 - B 9 2.03 7.16 0.108 19. CR ( 1) B 7 /116. BD*( 1) N 6 - B 11 2.03 7.16 0.108 20. CR ( 1) B 9 /106. BD*( 1) H 1 - N 5 0.95 7.14 0.074 20. CR ( 1) B 9 /107. BD*( 1) H 2 - N 4 0.95 7.14 0.074 20. CR ( 1) B 9 /109. BD*( 1) N 4 - B 7 2.03 7.16 0.108 20. CR ( 1) B 9 /114. BD*( 1) N 5 - B 11 2.03 7.16 0.108 21. CR ( 1) B 11 /106. BD*( 1) H 1 - N 5 0.95 7.14 0.074 21. CR ( 1) B 11 /108. BD*( 1) H 3 - N 6 0.95 7.14 0.074 21. CR ( 1) B 11 /112. BD*( 1) N 5 - B 9 2.03 7.16 0.108 21. CR ( 1) B 11 /115. BD*( 1) N 6 - B 7 2.03 7.16 0.108 110. BD*( 2) N 4 - B 7 / 66. RY*( 3) B 7 0.52 1.51 0.084 110. BD*( 2) N 4 - B 7 / 70. RY*( 7) B 7 1.60 0.75 0.104 113. BD*( 2) N 5 - B 9 / 80. RY*( 3) B 9 0.52 1.51 0.084 113. BD*( 2) N 5 - B 9 / 84. RY*( 7) B 9 1.60 0.75 0.104 117. BD*( 2) N 6 - B 11 / 94. RY*( 3) B 11 0.52 1.51 0.084 117. BD*( 2) N 6 - B 11 / 98. RY*( 7) B 11 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 - N 5 1.98494 -0.61485 111(v),116(v),112(g),114(g) 78(v),92(v) 2. BD ( 1) H 2 - N 4 1.98494 -0.61485 112(v),115(v),109(g),111(g) 64(v),78(v) 3. BD ( 1) H 3 - N 6 1.98494 -0.61485 109(v),114(v),115(g),116(g) 64(v),92(v) 4. BD ( 1) N 4 - B 7 1.98437 -0.68876 111(g),108(v),107(g),119(v) 79(v),112(v) 5. BD ( 2) N 4 - B 7 1.82089 -0.27142 113(v),84(v),80(v),27(v) 110(g) 6. BD ( 1) N 4 - B 9 1.98437 -0.68876 109(g),106(v),107(g),118(v) 65(v),115(v) 7. BD ( 1) N 5 - B 9 1.98437 -0.68876 114(g),107(v),106(g),120(v) 93(v),116(v) 8. BD ( 2) N 5 - B 9 1.82089 -0.27142 117(v),98(v),94(v),23(v) 113(g) 9. BD ( 1) N 5 - B 11 1.98437 -0.68876 112(g),108(v),106(g),119(v) 79(v),111(v) 10. BD ( 1) N 6 - B 7 1.98437 -0.68876 116(g),107(v),108(g),120(v) 93(v),114(v) 11. BD ( 1) N 6 - B 11 1.98437 -0.68876 115(g),106(v),108(g),118(v) 65(v),109(v) 12. BD ( 2) N 6 - B 11 1.82089 -0.27142 110(v),70(v),66(v),31(v) 117(g) 13. BD ( 1) B 7 - H 8 1.98670 -0.40387 111(v),116(v),34(v),54(v) 14. BD ( 1) B 9 - H 10 1.98670 -0.40387 109(v),114(v),34(v),44(v) 15. BD ( 1) B 11 - H 12 1.98670 -0.40387 112(v),115(v),44(v),54(v) 16. CR ( 1) N 4 1.99943 -14.13095 65(v),79(v),109(g),111(g) 17. CR ( 1) N 5 1.99943 -14.13095 79(v),93(v),112(g),114(g) 18. CR ( 1) N 6 1.99943 -14.13095 65(v),93(v),115(g),116(g) 19. CR ( 1) B 7 1.99917 -6.65246 111(v),116(v),107(v),108(v) 20. CR ( 1) B 9 1.99917 -6.65246 109(v),114(v),106(v),107(v) 21. CR ( 1) B 11 1.99917 -6.65246 112(v),115(v),106(v),108(v) 22. RY*( 1) H 1 0.00102 0.69906 23. RY*( 2) H 1 0.00039 2.26812 24. RY*( 3) H 1 0.00035 2.51066 25. RY*( 4) H 1 0.00001 3.01249 26. RY*( 1) H 2 0.00102 0.69906 27. RY*( 2) H 2 0.00039 2.26812 28. RY*( 3) H 2 0.00035 2.51066 29. RY*( 4) H 2 0.00001 3.01249 30. RY*( 1) H 3 0.00102 0.69906 31. RY*( 2) H 3 0.00039 2.26812 32. RY*( 3) H 3 0.00035 2.51066 33. RY*( 4) H 3 0.00001 3.01249 34. RY*( 1) N 4 0.00156 1.47223 35. RY*( 2) N 4 0.00095 1.19034 36. RY*( 3) N 4 0.00010 2.12678 37. RY*( 4) N 4 0.00009 1.25285 38. RY*( 5) N 4 0.00004 1.98329 39. RY*( 6) N 4 0.00003 2.50510 40. RY*( 7) N 4 0.00002 3.43814 41. RY*( 8) N 4 0.00000 1.51116 42. RY*( 9) N 4 0.00001 2.49541 43. RY*( 10) N 4 0.00001 2.22106 44. RY*( 1) N 5 0.00156 1.47223 45. RY*( 2) N 5 0.00095 1.19034 46. RY*( 3) N 5 0.00010 2.12678 47. RY*( 4) N 5 0.00009 1.25285 48. RY*( 5) N 5 0.00004 1.98329 49. RY*( 6) N 5 0.00003 2.50510 50. RY*( 7) N 5 0.00002 3.44159 51. RY*( 8) N 5 0.00000 1.51116 52. RY*( 9) N 5 0.00001 2.49076 53. RY*( 10) N 5 0.00001 2.22227 54. RY*( 1) N 6 0.00156 1.47223 55. RY*( 2) N 6 0.00095 1.19034 56. RY*( 3) N 6 0.00010 2.12678 57. RY*( 4) N 6 0.00009 1.25285 58. RY*( 5) N 6 0.00004 1.98329 59. RY*( 6) N 6 0.00003 2.50510 60. RY*( 7) N 6 0.00002 3.44159 61. RY*( 8) N 6 0.00000 1.51116 62. RY*( 9) N 6 0.00001 2.49076 63. RY*( 10) N 6 0.00001 2.22227 64. RY*( 1) B 7 0.00332 0.91858 65. RY*( 2) B 7 0.00273 0.42622 66. RY*( 3) B 7 0.00202 1.57578 67. RY*( 4) B 7 0.00072 0.92315 68. RY*( 5) B 7 0.00042 2.00899 69. RY*( 6) B 7 0.00021 2.78014 70. RY*( 7) B 7 0.00012 0.81080 71. RY*( 8) B 7 0.00000 2.16639 72. RY*( 9) B 7 0.00000 1.14374 73. RY*( 10) B 7 0.00001 1.89128 74. RY*( 1) H 8 0.00025 0.73517 75. RY*( 2) H 8 0.00001 2.82194 76. RY*( 3) H 8 0.00001 2.54014 77. RY*( 4) H 8 0.00001 2.22591 78. RY*( 1) B 9 0.00332 0.91858 79. RY*( 2) B 9 0.00273 0.42622 80. RY*( 3) B 9 0.00202 1.57578 81. RY*( 4) B 9 0.00072 0.92315 82. RY*( 5) B 9 0.00042 2.00899 83. RY*( 6) B 9 0.00021 2.78014 84. RY*( 7) B 9 0.00012 0.81080 85. RY*( 8) B 9 0.00000 2.16639 86. RY*( 9) B 9 0.00000 1.14374 87. RY*( 10) B 9 0.00001 1.89128 88. RY*( 1) H 10 0.00025 0.73517 89. RY*( 2) H 10 0.00001 2.82194 90. RY*( 3) H 10 0.00001 2.54014 91. RY*( 4) H 10 0.00001 2.22591 92. RY*( 1) B 11 0.00332 0.91858 93. RY*( 2) B 11 0.00273 0.42622 94. RY*( 3) B 11 0.00202 1.57578 95. RY*( 4) B 11 0.00072 0.92315 96. RY*( 5) B 11 0.00042 2.00899 97. RY*( 6) B 11 0.00021 2.78014 98. RY*( 7) B 11 0.00012 0.81080 99. RY*( 8) B 11 0.00000 1.14374 100. RY*( 9) B 11 0.00000 2.16875 101. RY*( 10) B 11 0.00001 1.88892 102. RY*( 1) H 12 0.00025 0.73517 103. RY*( 2) H 12 0.00001 2.39941 104. RY*( 3) H 12 0.00001 2.96266 105. RY*( 4) H 12 0.00001 2.22591 106. BD*( 1) H 1 - N 5 0.01234 0.49144 107. BD*( 1) H 2 - N 4 0.01234 0.49144 108. BD*( 1) H 3 - N 6 0.01234 0.49144 109. BD*( 1) N 4 - B 7 0.01540 0.50528 110. BD*( 2) N 4 - B 7 0.17643 0.06323 113(v),117(v),70(g),66(g) 111. BD*( 1) N 4 - B 9 0.01540 0.50528 112. BD*( 1) N 5 - B 9 0.01540 0.50528 113. BD*( 2) N 5 - B 9 0.17643 0.06323 117(v),110(v),84(g),80(g) 114. BD*( 1) N 5 - B 11 0.01540 0.50528 115. BD*( 1) N 6 - B 7 0.01540 0.50528 116. BD*( 1) N 6 - B 11 0.01540 0.50528 117. BD*( 2) N 6 - B 11 0.17643 0.06323 113(v),110(v),98(g),94(g) 118. BD*( 1) B 7 - H 8 0.00614 0.50948 119. BD*( 1) B 9 - H 10 0.00614 0.50948 120. BD*( 1) B 11 - H 12 0.00614 0.50948 ------------------------------- Total Lewis 41.27961 ( 98.2848%) Valence non-Lewis 0.67712 ( 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-286|SP|RB3LYP|6-31G(d,p)|B3H6N3|PA2612|15-D ec-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integra l=grid=ultrafine||borazine energy||0,1|H,0,0.,2.41916946,0.|H,0,-2.095 06221,-1.20958473,0.|H,0,2.09506221,-1.20958473,0.|N,0,-1.22062982,-0. 70473095,0.|N,0,0.,1.4094619,0.|N,0,1.22062982,-0.70473095,0.|B,0,0.,- 1.45080521,0.|H,0,0.,-2.6459339,0.|B,0,-1.25643417,0.72540261,0.|H,0,- 2.29144597,1.32296695,0.|B,0,1.25643417,0.72540261,0.|H,0,2.29144597,1 .32296695,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.6845992|RMS D=3.590e-009|Dipole=0.,0.,0.|Quadrupole=0.8861078,0.8861078,-1.7722156 ,0.,0.,0.|PG=D03H [3C2(H1B1.N1H1)]||@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 15 11:36:20 2014.