Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4868. 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 13-Oct-2013 ****************************************** %chk=H:\3rdyearlab\mini project\borazine\borazine MOs_alix.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 MOs ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.09511 -1.20961 0. H 0. -2.64591 0. H 2.09511 -1.20961 0. H 2.29142 1.32295 0. H 0. 2.41922 0. H -2.29142 1.32295 0. N 0. 1.40948 0. N 1.22064 -0.70474 0. N -1.22064 -0.70474 0. B -1.25656 0.72548 0. B 1.25656 0.72548 0. B 0. -1.45096 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.095106 -1.209610 0.000000 2 1 0 0.000000 -2.645905 0.000000 3 1 0 2.095106 -1.209610 0.000000 4 1 0 2.291421 1.322953 0.000000 5 1 0 0.000000 2.419220 0.000000 6 1 0 -2.291421 1.322953 0.000000 7 7 0 0.000000 1.409476 0.000000 8 7 0 1.220642 -0.704738 0.000000 9 7 0 -1.220642 -0.704738 0.000000 10 5 0 -1.256565 0.725478 0.000000 11 5 0 1.256565 0.725478 0.000000 12 5 0 0.000000 -1.450956 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540160 0.000000 3 H 4.190211 2.540160 0.000000 4 H 5.065125 4.582843 2.540160 0.000000 5 H 4.190211 5.065125 4.190211 2.540160 0.000000 6 H 2.540160 4.582843 5.065125 4.582843 2.540160 7 N 3.353964 4.055381 3.353964 2.293054 1.009744 8 N 3.353964 2.293054 1.009744 2.293054 3.353964 9 N 1.009744 2.293054 3.353964 4.055381 3.353964 10 B 2.108961 3.597941 3.870175 3.597941 2.108961 11 B 3.870175 3.597941 2.108961 1.194950 2.108961 12 B 2.108961 1.194950 2.108961 3.597941 3.870175 6 7 8 9 10 6 H 0.000000 7 N 2.293054 0.000000 8 N 4.055381 2.441284 0.000000 9 N 2.293054 2.441284 2.441284 0.000000 10 B 1.194950 1.430667 2.860432 1.430667 0.000000 11 B 3.597941 1.430667 1.430667 2.860432 2.513129 12 B 3.597941 2.860432 1.430667 1.430667 2.513129 11 12 11 B 0.000000 12 B 2.513129 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 2.095106 -1.209610 0.000000 2 1 0 0.000000 -2.645905 0.000000 3 1 0 -2.095106 -1.209610 0.000000 4 1 0 -2.291421 1.322953 0.000000 5 1 0 0.000000 2.419220 0.000000 6 1 0 2.291421 1.322953 0.000000 7 7 0 0.000000 1.409476 0.000000 8 7 0 -1.220642 -0.704738 0.000000 9 7 0 1.220642 -0.704738 0.000000 10 5 0 1.256565 0.725478 0.000000 11 5 0 -1.256565 0.725478 0.000000 12 5 0 0.000000 -1.450956 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684453 5.2684453 2.6342226 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 197.7434232259 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) = -242.684581836 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52454 -0.52454 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38648 -0.36130 -0.31994 -0.31994 -0.27590 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12498 0.16904 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28709 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42110 0.45498 0.45498 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50085 0.55303 0.55303 0.63678 0.67011 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87427 0.88028 0.88499 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11083 1.12903 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31037 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49852 1.66269 1.74472 1.74472 Alpha virt. eigenvalues -- 1.80265 1.80265 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93278 1.93278 1.98908 2.14872 2.14872 Alpha virt. eigenvalues -- 2.29922 2.32515 2.33070 2.33070 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35656 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47245 2.49616 2.49616 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73525 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90130 3.11326 3.14819 3.14819 3.15235 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56573 3.62913 3.62913 Alpha virt. eigenvalues -- 4.02030 4.16619 4.16619 4.31304 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 -0.00015 -0.00009 0.00014 -0.00023 0.00002 2 2S 0.00027 0.00016 -0.00033 0.00026 0.00040 3 3PX -0.00007 -0.00004 0.00003 -0.00021 -0.00004 4 3PY 0.00004 0.00002 -0.00002 0.00012 0.00034 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00000 7 2S 0.00000 0.00000 0.00006 0.00411 0.00000 8 3PX 0.00001 0.00000 0.00000 0.00000 0.00009 9 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00015 -0.00009 0.00014 -0.00023 -0.00002 12 2S -0.00027 0.00016 -0.00033 0.00026 -0.00040 13 3PX -0.00007 0.00004 -0.00003 0.00021 -0.00004 14 3PY -0.00004 0.00002 -0.00002 0.00012 -0.00034 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00051 17 2S 0.00000 0.00000 0.00006 0.00411 0.00031 18 3PX -0.00001 -0.00001 -0.00002 -0.00001 -0.00010 19 3PY 0.00001 0.00000 0.00001 0.00001 0.00011 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00017 0.00014 -0.00023 0.00000 22 2S 0.00000 -0.00031 -0.00033 0.00026 0.00000 23 3PX 0.00001 0.00000 0.00000 0.00000 0.00056 24 3PY 0.00000 0.00009 0.00004 -0.00024 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00001 0.00000 0.00001 -0.00061 -0.00051 27 2S 0.00000 0.00000 0.00006 0.00411 -0.00031 28 3PX -0.00001 0.00001 0.00002 0.00001 -0.00010 29 3PY -0.00001 0.00000 0.00001 0.00001 -0.00011 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 -0.00317 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 0.00171 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 -0.00171 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 -0.70198 92 2S 0.00010 0.00006 0.00022 0.03277 -0.03997 93 2PX 0.00001 0.00028 0.00025 0.00139 -0.00105 94 2PY -0.00028 0.00032 -0.00015 -0.00080 0.00054 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00041 -0.00024 -0.00054 -0.00460 0.00844 97 3PX -0.00002 -0.00022 -0.00007 0.00490 0.00198 98 3PY 0.00022 -0.00023 0.00004 -0.00283 -0.00169 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00002 0.00019 0.00011 -0.00456 0.00672 101 4YY 0.00021 -0.00008 0.00021 -0.00478 0.00603 102 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 0.00726 103 4XY 0.00000 0.00013 0.00009 -0.00022 -0.00025 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 0.00000 107 2S 0.00000 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0.00000 0.00000 0.00000 6 2 H 1S -0.00059 0.01312 0.00000 -0.01367 0.01442 7 2S -0.00036 -0.00099 0.00000 0.00202 0.00445 8 3PX 0.00000 0.00000 -0.00170 0.00000 0.00000 9 3PY 0.00017 0.00180 0.00000 -0.00212 0.00219 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.07131 0.11689 -0.06748 0.15888 12 2S 0.00023 0.00671 0.02434 -0.01405 0.08547 13 3PX 0.00034 0.00817 0.01290 -0.00747 0.00723 14 3PY -0.00036 0.00472 0.00747 -0.00428 0.00417 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00030 0.01312 0.01184 0.00683 0.01442 17 2S 0.00018 -0.00099 -0.00175 -0.00101 0.00445 18 3PX -0.00011 0.00156 0.00117 0.00165 0.00190 19 3PY -0.00003 -0.00090 -0.00165 0.00074 -0.00110 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00003 0.07131 0.00000 0.13497 0.15888 22 2S -0.00046 0.00671 0.00000 0.02810 0.08547 23 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 24 3PY 0.00024 -0.00944 0.00000 -0.01722 -0.00834 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 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4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00281 117 4ZZ 0.00007 0.00100 118 4XY 0.00000 0.00000 0.00440 119 4XZ 0.00000 0.00000 0.00000 0.00171 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 Gross orbital populations: 1 1 1 H 1S 0.52086 2 2S 0.20148 3 3PX 0.01221 4 3PY 0.00807 5 3PZ 0.00700 6 2 H 1S 0.52875 7 2S 0.55190 8 3PX 0.00042 9 3PY 0.00513 10 3PZ 0.00052 11 3 H 1S 0.52086 12 2S 0.20148 13 3PX 0.01221 14 3PY 0.00807 15 3PZ 0.00700 16 4 H 1S 0.52875 17 2S 0.55190 18 3PX 0.00395 19 3PY 0.00160 20 3PZ 0.00052 21 5 H 1S 0.52086 22 2S 0.20148 23 3PX 0.00600 24 3PY 0.01428 25 3PZ 0.00700 26 6 H 1S 0.52875 27 2S 0.55190 28 3PX 0.00395 29 3PY 0.00160 30 3PZ 0.00052 31 7 N 1S 1.99164 32 2S 0.77181 33 2PX 0.88744 34 2PY 0.80676 35 2PZ 0.86380 36 3S 0.79864 37 3PX 0.33530 38 3PY 0.35005 39 3PZ 0.68628 40 4XX -0.00295 41 4YY -0.00372 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 0.82693 49 2PY 0.86727 50 2PZ 0.86380 51 3S 0.79864 52 3PX 0.34637 53 3PY 0.33899 54 3PZ 0.68628 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 0.82693 64 2PY 0.86727 65 2PZ 0.86380 66 3S 0.79864 67 3PX 0.34637 68 3PY 0.33899 69 3PZ 0.68628 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 0.54678 78 2PX 0.63447 79 2PY 0.61131 80 2PZ 0.25164 81 3S 0.24549 82 3PX 0.09912 83 3PY 0.05926 84 3PZ 0.16726 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 0.54678 93 2PX 0.63447 94 2PY 0.61131 95 2PZ 0.25164 96 3S 0.24549 97 3PX 0.09912 98 3PY 0.05926 99 3PZ 0.16726 100 4XX 0.02597 101 4YY 0.02927 102 4ZZ -0.02133 103 4XY 0.02978 104 4XZ 0.00820 105 4YZ 0.01361 106 12 B 1S 1.99177 107 2S 0.54678 108 2PX 0.59973 109 2PY 0.64605 110 2PZ 0.25164 111 3S 0.24549 112 3PX 0.03932 113 3PY 0.11906 114 3PZ 0.16726 115 4XX 0.02927 116 4YY 0.02267 117 4ZZ -0.02133 118 4XY 0.03307 119 4XZ 0.01631 120 4YZ 0.00549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455291 -0.003444 -0.000107 0.000008 -0.000107 -0.003444 2 H -0.003444 0.779579 -0.003444 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003444 0.455291 -0.003444 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003444 0.779579 -0.003444 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003444 0.455291 -0.003444 6 H -0.003444 -0.000098 0.000008 -0.000098 -0.003444 0.779579 7 N 0.002242 -0.000062 0.002242 -0.037326 0.356182 -0.037326 8 N 0.002242 -0.037326 0.356182 -0.037326 0.002242 -0.000062 9 N 0.356182 -0.037326 0.002242 -0.000062 0.002242 -0.037326 10 B -0.030040 0.002907 0.000832 0.002907 -0.030040 0.383119 11 B 0.000832 0.002907 -0.030040 0.383119 -0.030040 0.002907 12 B -0.030040 0.383119 -0.030040 0.002907 0.000832 0.002907 7 8 9 10 11 12 1 H 0.002242 0.002242 0.356182 -0.030040 0.000832 -0.030040 2 H -0.000062 -0.037326 -0.037326 0.002907 0.002907 0.383119 3 H 0.002242 0.356182 0.002242 0.000832 -0.030040 -0.030040 4 H -0.037326 -0.037326 -0.000062 0.002907 0.383119 0.002907 5 H 0.356182 0.002242 0.002242 -0.030040 -0.030040 0.000832 6 H -0.037326 -0.000062 -0.037326 0.383119 0.002907 0.002907 7 N 6.335080 -0.026637 -0.026637 0.460181 0.460181 -0.017042 8 N -0.026637 6.335080 -0.026637 -0.017042 0.460181 0.460181 9 N -0.026637 -0.026637 6.335080 0.460181 -0.017042 0.460181 10 B 0.460181 -0.017042 0.460181 3.477655 -0.009039 -0.009039 11 B 0.460181 0.460181 -0.017042 -0.009039 3.477655 -0.009039 12 B -0.017042 0.460181 0.460181 -0.009039 -0.009039 3.477655 Mulliken charges: 1 1 H 0.250385 2 H -0.086721 3 H 0.250385 4 H -0.086721 5 H 0.250385 6 H -0.086721 7 N -0.471080 8 N -0.471080 9 N -0.471080 10 B 0.307416 11 B 0.307416 12 B 0.307416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220695 8 N -0.220695 9 N -0.220695 10 B 0.220695 11 B 0.220695 12 B 0.220695 Electronic spatial extent (au): = 476.2612 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= -33.2436 YY= -33.2436 ZZ= -36.8214 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1926 YY= 1.1926 ZZ= -2.3852 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3919 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3919 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8727 YYYY= -303.8727 ZZZZ= -36.6048 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2909 XXZZ= -61.7554 YYZZ= -61.7554 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977434232259D+02 E-N=-9.594892311051D+02 KE= 2.403796589858D+02 Symmetry A1 KE= 1.512549711756D+02 Symmetry A2 KE= 2.950889351121D+00 Symmetry B1 KE= 8.093662529081D+01 Symmetry B2 KE= 5.237173168198D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315462 21.954831 2 (E')--O -14.315462 21.954831 3 (A1')--O -14.315459 21.954763 4 (A1')--O -6.746799 10.796650 5 (E')--O -6.746791 10.794926 6 (E')--O -6.746791 10.794926 7 (A1')--O -0.888513 1.824994 8 (E')--O -0.835121 1.979206 9 (E')--O -0.835121 1.979206 10 (A1')--O -0.551315 1.276480 11 (E')--O -0.524545 1.473073 12 (E')--O -0.524545 1.473073 13 (E')--O -0.433999 1.481274 14 (E')--O -0.433999 1.481274 15 (A2')--O -0.431975 1.596575 16 (A1')--O -0.386483 0.902861 17 (A2")--O -0.361295 1.143142 18 (E')--O -0.319944 1.188428 19 (E')--O -0.319944 1.188428 20 (E")--O -0.275904 1.475445 21 (E")--O -0.275904 1.475445 22 (E")--V 0.024221 1.052965 23 (E")--V 0.024221 1.052965 24 (A1')--V 0.089528 1.039915 25 (E')--V 0.118241 1.085610 26 (E')--V 0.118241 1.085610 27 (A2")--V 0.124977 1.392542 28 (A1')--V 0.169042 1.092048 29 (E')--V 0.196427 1.111763 30 (E')--V 0.196427 1.111763 31 (A2')--V 0.242519 0.752728 32 (E')--V 0.271822 1.069769 33 (E')--V 0.271822 1.069769 34 (A1')--V 0.287086 1.027260 35 (E')--V 0.345622 1.607869 36 (E')--V 0.345622 1.607869 37 (A2")--V 0.421097 1.588642 38 (E')--V 0.454979 1.253662 39 (E')--V 0.454979 1.253662 40 (E")--V 0.479128 1.517012 41 (E")--V 0.479128 1.517012 42 (A1')--V 0.500851 1.391429 43 (E')--V 0.553033 2.133064 44 (E')--V 0.553033 2.133064 45 (A1')--V 0.636781 3.007519 46 (A2')--V 0.670106 2.913814 47 (E')--V 0.763922 2.073230 48 (E')--V 0.763922 2.073230 49 (E")--V 0.790191 2.857754 50 (E")--V 0.790191 2.857754 51 (E')--V 0.838020 2.552452 52 (E')--V 0.838020 2.552452 53 (A1')--V 0.874272 1.928118 54 (A2")--V 0.880282 2.876415 55 (A1')--V 0.884991 2.845430 56 (E')--V 0.889109 2.602060 57 (E')--V 0.889109 2.602060 58 (A2')--V 1.020901 2.261559 59 (E')--V 1.072198 2.407044 60 (E')--V 1.072198 2.407044 61 (A1")--V 1.093473 2.039156 62 (A1')--V 1.110835 2.632458 63 (A2")--V 1.129030 2.032556 64 (E")--V 1.209581 2.101118 65 (E")--V 1.209581 2.101118 66 (E')--V 1.247118 2.313098 67 (E')--V 1.247118 2.313098 68 (E")--V 1.308549 2.291384 69 (E")--V 1.308549 2.291384 70 (A1')--V 1.310367 2.176764 71 (E')--V 1.421695 2.745411 72 (E')--V 1.421695 2.745411 73 (A1')--V 1.498523 2.514551 74 (A2')--V 1.662690 3.325423 75 (E')--V 1.744719 3.159485 76 (E')--V 1.744719 3.159485 77 (E')--V 1.802648 3.023638 78 (E')--V 1.802648 3.023638 79 (E")--V 1.847954 2.817966 80 (E")--V 1.847954 2.817966 81 (A2")--V 1.913983 2.886403 82 (E')--V 1.932776 3.310383 83 (E')--V 1.932776 3.310383 84 (A1')--V 1.989079 3.270345 85 (E")--V 2.148717 3.311199 86 (E")--V 2.148717 3.311199 87 (A2')--V 2.299224 3.603822 88 (A2")--V 2.325150 3.124071 89 (E')--V 2.330699 3.547973 90 (E')--V 2.330699 3.547973 91 (E")--V 2.347305 3.141223 92 (E")--V 2.347305 3.141223 93 (A1')--V 2.356564 3.796377 94 (E')--V 2.376933 3.711609 95 (E')--V 2.376933 3.711609 96 (A2')--V 2.441118 3.419804 97 (A1")--V 2.472449 3.627355 98 (E')--V 2.496164 3.783981 99 (E')--V 2.496164 3.783981 100 (E")--V 2.598351 3.553892 101 (E")--V 2.598351 3.553892 102 (E')--V 2.711190 4.140392 103 (E')--V 2.711190 4.140392 104 (A2")--V 2.735251 3.729299 105 (E')--V 2.900515 4.501361 106 (E')--V 2.900515 4.501361 107 (A1')--V 2.901297 4.661293 108 (A2')--V 3.113260 4.563997 109 (E')--V 3.148189 4.609110 110 (E')--V 3.148189 4.609110 111 (A1')--V 3.152354 5.005708 112 (E')--V 3.442171 5.692347 113 (E')--V 3.442171 5.692347 114 (A1')--V 3.565725 6.696942 115 (E')--V 3.629129 7.638137 116 (E')--V 3.629129 7.638137 117 (A1')--V 4.020296 7.867260 118 (E')--V 4.166186 9.795214 119 (E')--V 4.166186 9.795214 120 (A1')--V 4.313044 8.870860 Total kinetic energy from orbitals= 2.403796589858D+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 MOs 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) 0.56573 0.16528 2 H 1 S Ryd( 2S) 0.00101 0.62900 3 H 1 px Ryd( 2p) 0.00049 2.94724 4 H 1 py Ryd( 2p) 0.00040 2.65617 5 H 1 pz Ryd( 2p) 0.00039 2.26810 6 H 2 S Val( 1S) 1.07585 0.00999 7 H 2 S Ryd( 2S) 0.00025 0.73748 8 H 2 px Ryd( 2p) 0.00001 2.39948 9 H 2 py Ryd( 2p) 0.00042 2.96323 10 H 2 pz Ryd( 2p) 0.00001 2.22598 11 H 3 S Val( 1S) 0.56573 0.16528 12 H 3 S Ryd( 2S) 0.00101 0.62900 13 H 3 px Ryd( 2p) 0.00049 2.94724 14 H 3 py Ryd( 2p) 0.00040 2.65617 15 H 3 pz Ryd( 2p) 0.00039 2.26810 16 H 4 S Val( 1S) 1.07585 0.00999 17 H 4 S Ryd( 2S) 0.00025 0.73748 18 H 4 px Ryd( 2p) 0.00032 2.82229 19 H 4 py Ryd( 2p) 0.00011 2.54042 20 H 4 pz Ryd( 2p) 0.00001 2.22598 21 H 5 S Val( 1S) 0.56573 0.16528 22 H 5 S Ryd( 2S) 0.00101 0.62900 23 H 5 px Ryd( 2p) 0.00035 2.51064 24 H 5 py Ryd( 2p) 0.00053 3.09277 25 H 5 pz Ryd( 2p) 0.00039 2.26810 26 H 6 S Val( 1S) 1.07585 0.00999 27 H 6 S Ryd( 2S) 0.00025 0.73748 28 H 6 px Ryd( 2p) 0.00032 2.82229 29 H 6 py Ryd( 2p) 0.00011 2.54042 30 H 6 pz Ryd( 2p) 0.00001 2.22598 31 N 7 S Cor( 1S) 1.99943 -14.13063 32 N 7 S Val( 2S) 1.38325 -0.58958 33 N 7 S Ryd( 3S) 0.00034 1.59057 34 N 7 S Ryd( 4S) 0.00002 3.78969 35 N 7 px Val( 2p) 1.60172 -0.28165 36 N 7 px Ryd( 3p) 0.00094 1.15452 37 N 7 py Val( 2p) 1.48619 -0.22333 38 N 7 py Ryd( 3p) 0.00238 1.28104 39 N 7 pz Val( 2p) 1.62704 -0.22312 40 N 7 pz Ryd( 3p) 0.00005 0.82007 41 N 7 dxy Ryd( 3d) 0.00014 2.54161 42 N 7 dxz Ryd( 3d) 0.00004 1.98331 43 N 7 dyz Ryd( 3d) 0.00007 1.94398 44 N 7 dx2y2 Ryd( 3d) 0.00039 2.73150 45 N 7 dz2 Ryd( 3d) 0.00040 2.36136 46 N 8 S Cor( 1S) 1.99943 -14.13063 47 N 8 S Val( 2S) 1.38325 -0.58958 48 N 8 S Ryd( 3S) 0.00034 1.59057 49 N 8 S Ryd( 4S) 0.00002 3.78969 50 N 8 px Val( 2p) 1.51507 -0.23791 51 N 8 px Ryd( 3p) 0.00202 1.24941 52 N 8 py Val( 2p) 1.57284 -0.26707 53 N 8 py Ryd( 3p) 0.00130 1.18615 54 N 8 pz Val( 2p) 1.62704 -0.22312 55 N 8 pz Ryd( 3p) 0.00005 0.82007 56 N 8 dxy Ryd( 3d) 0.00033 2.68403 57 N 8 dxz Ryd( 3d) 0.00006 1.95381 58 N 8 dyz Ryd( 3d) 0.00005 1.97348 59 N 8 dx2y2 Ryd( 3d) 0.00021 2.58909 60 N 8 dz2 Ryd( 3d) 0.00040 2.36136 61 N 9 S Cor( 1S) 1.99943 -14.13063 62 N 9 S Val( 2S) 1.38325 -0.58958 63 N 9 S Ryd( 3S) 0.00034 1.59057 64 N 9 S Ryd( 4S) 0.00002 3.78969 65 N 9 px Val( 2p) 1.51507 -0.23791 66 N 9 px Ryd( 3p) 0.00202 1.24941 67 N 9 py Val( 2p) 1.57284 -0.26707 68 N 9 py Ryd( 3p) 0.00130 1.18615 69 N 9 pz Val( 2p) 1.62704 -0.22312 70 N 9 pz Ryd( 3p) 0.00005 0.82007 71 N 9 dxy Ryd( 3d) 0.00033 2.68403 72 N 9 dxz Ryd( 3d) 0.00006 1.95381 73 N 9 dyz Ryd( 3d) 0.00005 1.97348 74 N 9 dx2y2 Ryd( 3d) 0.00021 2.58909 75 N 9 dz2 Ryd( 3d) 0.00040 2.36136 76 B 10 S Cor( 1S) 1.99917 -6.65183 77 B 10 S Val( 2S) 0.62940 0.07001 78 B 10 S Ryd( 3S) 0.00092 0.77020 79 B 10 S Ryd( 4S) 0.00018 3.14030 80 B 10 px Val( 2p) 0.68983 0.19761 81 B 10 px Ryd( 3p) 0.00365 0.57869 82 B 10 py Val( 2p) 0.54927 0.19360 83 B 10 py Ryd( 3p) 0.00446 0.49237 84 B 10 pz Val( 2p) 0.37016 0.01427 85 B 10 pz Ryd( 3p) 0.00048 0.44326 86 B 10 dxy Ryd( 3d) 0.00150 2.20027 87 B 10 dxz Ryd( 3d) 0.00072 1.52590 88 B 10 dyz Ryd( 3d) 0.00102 1.56178 89 B 10 dx2y2 Ryd( 3d) 0.00177 2.08652 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) 0.62940 0.07001 93 B 11 S Ryd( 3S) 0.00092 0.77020 94 B 11 S Ryd( 4S) 0.00018 3.14030 95 B 11 px Val( 2p) 0.68983 0.19761 96 B 11 px Ryd( 3p) 0.00365 0.57869 97 B 11 py Val( 2p) 0.54927 0.19360 98 B 11 py Ryd( 3p) 0.00446 0.49237 99 B 11 pz Val( 2p) 0.37016 0.01427 100 B 11 pz Ryd( 3p) 0.00048 0.44326 101 B 11 dxy Ryd( 3d) 0.00150 2.20027 102 B 11 dxz Ryd( 3d) 0.00072 1.52590 103 B 11 dyz Ryd( 3d) 0.00102 1.56178 104 B 11 dx2y2 Ryd( 3d) 0.00177 2.08652 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) 0.62940 0.07001 108 B 12 S Ryd( 3S) 0.00092 0.77020 109 B 12 S Ryd( 4S) 0.00018 3.14030 110 B 12 px Val( 2p) 0.47899 0.19160 111 B 12 px Ryd( 3p) 0.00486 0.44921 112 B 12 py Val( 2p) 0.76011 0.19962 113 B 12 py Ryd( 3p) 0.00325 0.62186 114 B 12 pz Val( 2p) 0.37016 0.01427 115 B 12 pz Ryd( 3p) 0.00048 0.44326 116 B 12 dxy Ryd( 3d) 0.00190 2.02964 117 B 12 dxz Ryd( 3d) 0.00117 1.57972 118 B 12 dyz Ryd( 3d) 0.00057 1.50796 119 B 12 dx2y2 Ryd( 3d) 0.00136 2.25714 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 0.43198 0.00000 0.56573 0.00228 0.56802 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 H 3 0.43198 0.00000 0.56573 0.00228 0.56802 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 H 5 0.43198 0.00000 0.56573 0.00228 0.56802 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 N 7 -1.10241 1.99943 6.09820 0.00478 8.10241 N 8 -1.10241 1.99943 6.09820 0.00478 8.10241 N 9 -1.10241 1.99943 6.09820 0.00478 8.10241 B 10 0.74697 1.99917 2.23865 0.01521 4.25303 B 11 0.74697 1.99917 2.23865 0.01521 4.25303 B 12 0.74697 1.99917 2.23865 0.01521 4.25303 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 1.08) H 3 1S( 0.57) H 4 1S( 1.08) H 5 1S( 0.57) H 6 1S( 1.08) 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 40.69825 1.30175 6 12 0 3 3 3 0.03 2(2) 1.90 40.69825 1.30175 6 12 0 3 3 3 0.03 3(1) 1.80 41.27972 0.72028 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28393 ( 97.613% of 30) ================== ============================ Total Lewis 41.27972 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67702 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72028 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98495) BD ( 1) H 1 - N 9 ( 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 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 2. (1.98670) BD ( 1) H 2 - B 12 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 ( 45.97%) 0.6780* B 12 s( 37.47%)p 1.67( 62.46%)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 3. (1.98495) BD ( 1) H 3 - N 8 ( 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 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 4. (1.98670) BD ( 1) H 4 - B 11 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 5. (1.98495) BD ( 1) H 5 - N 7 ( 28.08%) 0.5299* H 5 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 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 6. (1.98670) BD ( 1) H 6 - B 10 ( 54.03%) 0.7351* H 6 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( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 7. (1.98438) 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 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 8. (1.82090) BD ( 2) N 7 - B 10 ( 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 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 -0.0573 0.0220 0.0000 0.0000 9. (1.98438) BD ( 1) N 7 - B 11 ( 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 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 10. (1.98438) 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 -0.0609 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 11. (1.82090) 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 0.0037 0.0027 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 0.0096 -0.0606 0.0000 0.0000 12. (1.98438) 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 -0.6461 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 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 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 13. (1.98438) 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 -0.0081 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 0.5587 -0.0174 0.0032 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -0.0206 14. (1.98438) BD ( 1) N 9 - B 12 ( 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 0.6461 -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 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 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 15. (1.82090) BD ( 2) N 9 - B 12 ( 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 -0.0042 0.0019 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 0.0477 0.0386 0.0000 0.0000 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 -0.0002 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 12 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 0.1036 -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%)p64.90( 98.48%) 26. (0.00025) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0347 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 28. (0.00001) RY*( 3) H 2 s( 0.16%)p99.99( 99.84%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 -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%)p64.90( 98.48%) 34. (0.00025) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0301 0.0174 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.12%)p99.99( 99.88%) 36. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 37. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 38. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 0.0000 39. (0.00039) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 40. (0.00035) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.90( 98.48%) 42. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0301 0.0174 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) 44. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 45. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 46. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 -0.0002 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( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1929 0.0000 0.0000 0.0051 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3793 -0.2086 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 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( 41.95%)d 1.38( 58.05%) 54. (0.00001) RY*( 9) N 7 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 55. (0.00001) RY*(10) N 7 s( 5.32%)p 0.01( 0.04%)d17.80( 94.64%) 56. (0.00156) RY*( 1) N 8 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2257 0.0000 0.0000 -0.1303 -0.0002 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( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1929 -0.0044 -0.0296 -0.0025 -0.0171 0.0000 0.0000 0.3285 0.0000 0.0000 0.1896 -0.2086 59. (0.00009) RY*( 4) N 8 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 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( 41.95%)d 1.38( 58.05%) 64. (0.00001) RY*( 9) N 8 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 65. (0.00001) RY*(10) N 8 s( 5.26%)p 0.01( 0.03%)d17.99( 94.70%) 66. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2257 0.0000 0.0000 -0.1303 -0.0002 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( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1929 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3285 0.0000 0.0000 0.1896 -0.2086 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 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( 41.95%)d 1.38( 58.05%) 74. (0.00001) RY*( 9) N 9 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 75. (0.00001) RY*(10) N 9 s( 5.26%)p 0.01( 0.03%)d17.99( 94.70%) 76. (0.00332) RY*( 1) B 10 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 -0.0349 -0.7744 -0.0202 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -0.0479 77. (0.00272) 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 -0.5074 0.8602 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 0.0144 0.9311 0.0054 -0.0258 0.1483 -0.0149 0.0856 0.0000 0.0000 0.2762 0.0000 0.0000 0.1594 0.0306 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( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1352 0.9214 0.0067 -0.1172 0.0039 -0.0677 0.0000 0.0000 -0.2927 0.0000 0.0000 -0.1690 0.0136 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 -0.5151 -0.3186 0.0000 0.0000 83. (0.00000) RY*( 8) B 10 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 84. (0.00000) RY*( 9) B 10 s( 0.00%)p 1.00( 36.81%)d 1.72( 63.19%) 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 0.0132 0.0299 0.0349 0.7744 -0.0202 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -0.0479 87. (0.00272) 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 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0067 0.0000 0.0000 0.0117 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 0.4913 0.8695 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 0.0144 0.9311 0.0054 0.0258 -0.1483 -0.0149 0.0856 0.0000 0.0000 -0.2762 0.0000 0.0000 0.1594 0.0306 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 -0.0288 -0.0091 -0.0499 -0.0158 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 91. (0.00021) RY*( 6) B 11 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1352 0.9214 -0.0067 0.1172 0.0039 -0.0677 0.0000 0.0000 0.2927 0.0000 0.0000 -0.1690 0.0136 92. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 0.5335 -0.2867 0.0000 0.0000 93. (0.00000) RY*( 8) B 11 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 94. (0.00000) RY*( 9) B 11 s( 0.00%)p 1.00( 36.81%)d 1.72( 63.19%) 95. (0.00001) RY*(10) B 11 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 96. (0.00332) RY*( 1) B 12 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0000 0.0000 0.0403 0.8942 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4421 -0.0479 97. (0.00272) 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 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 0.0000 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 0.9987 0.0093 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 0.0144 0.9311 0.0054 0.0000 0.0000 0.0297 -0.1712 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3189 0.0306 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 -0.0577 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 101. (0.00021) RY*( 6) B 12 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1352 0.9214 0.0000 0.0000 -0.0077 0.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.3380 0.0136 102. (0.00012) RY*( 7) B 12 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 -0.0184 0.6054 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 0.00%)p 1.00( 36.81%)d 1.72( 63.19%) 104. (0.00000) RY*( 9) B 12 s( 26.31%)p 0.57( 14.95%)d 2.23( 58.74%) 105. (0.00001) RY*(10) B 12 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 106. (0.01234) BD*( 1) H 1 - N 9 ( 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 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 107. (0.00614) BD*( 1) H 2 - B 12 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 0.0000 ( 54.03%) -0.7351* B 12 s( 37.47%)p 1.67( 62.46%)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 108. (0.01234) BD*( 1) H 3 - N 8 ( 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 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 109. (0.00614) BD*( 1) H 4 - B 11 ( 45.97%) 0.6780* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6840 -0.0233 -0.3949 0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 0.0098 110. (0.01234) BD*( 1) H 5 - N 7 ( 71.92%) 0.8481* H 5 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 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 111. (0.00614) BD*( 1) H 6 - B 10 ( 45.97%) 0.6780* H 6 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( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6840 0.0233 -0.3949 0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 112. (0.01539) 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 -0.5587 0.0174 -0.0032 0.7260 0.0213 -0.3933 -0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0273 0.0206 113. (0.17642) BD*( 2) N 7 - B 10 ( 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 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 0.0573 -0.0220 0.0000 0.0000 114. (0.01539) BD*( 1) N 7 - B 11 ( 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 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7260 0.0213 0.3933 0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 0.0273 -0.0206 115. (0.01539) 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 0.0609 0.0137 -0.7813 0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0224 0.0359 0.8253 0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 0.0449 0.0206 116. (0.17642) 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 -0.0037 -0.0027 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 -0.0096 0.0606 0.0000 0.0000 117. (0.01539) 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 0.6461 -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 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -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 118. (0.01539) 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 0.0081 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 -0.5587 0.0174 -0.0032 0.0224 -0.0359 0.8253 0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0449 0.0206 119. (0.01539) BD*( 1) N 9 - B 12 ( 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 -0.6461 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 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -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 120. (0.17642) BD*( 2) N 9 - B 12 ( 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 0.0042 -0.0019 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 -0.0477 -0.0386 0.0000 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 ======================================================================================== 7. BD ( 1) N 7 - B 10 90.0 331.4 90.0 335.5 4.1 90.0 149.1 2.3 8. BD ( 2) N 7 - B 10 90.0 331.4 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) N 7 - B 11 90.0 208.6 90.0 204.5 4.1 90.0 30.9 2.3 10. BD ( 1) N 8 - B 11 90.0 91.4 90.0 95.5 4.1 90.0 269.1 2.3 11. BD ( 2) N 8 - B 11 90.0 91.4 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) N 8 - B 12 90.0 328.6 90.0 324.5 4.1 90.0 150.9 2.3 13. BD ( 1) N 9 - B 10 90.0 88.6 90.0 84.5 4.1 90.0 270.9 2.3 14. BD ( 1) N 9 - B 12 90.0 211.4 90.0 215.5 4.1 90.0 29.1 2.3 15. BD ( 2) N 9 - B 12 90.0 211.4 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) N 7 - B 10 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 91.4 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) N 9 - B 12 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 9 / 76. RY*( 1) B 10 0.90 1.53 0.033 1. BD ( 1) H 1 - N 9 / 96. RY*( 1) B 12 0.90 1.53 0.033 1. BD ( 1) H 1 - N 9 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /117. BD*( 1) N 8 - B 12 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /118. BD*( 1) N 9 - B 10 1.12 1.12 0.032 1. BD ( 1) H 1 - N 9 /119. BD*( 1) N 9 - B 12 1.12 1.12 0.032 2. BD ( 1) H 2 - B 12 / 56. RY*( 1) N 8 0.70 1.88 0.032 2. BD ( 1) H 2 - B 12 / 66. RY*( 1) N 9 0.70 1.88 0.032 2. BD ( 1) H 2 - B 12 /115. BD*( 1) N 8 - B 11 3.38 0.91 0.050 2. BD ( 1) H 2 - B 12 /118. BD*( 1) N 9 - B 10 3.38 0.91 0.050 3. BD ( 1) H 3 - N 8 / 86. RY*( 1) B 11 0.90 1.53 0.033 3. BD ( 1) H 3 - N 8 / 96. RY*( 1) B 12 0.90 1.53 0.033 3. BD ( 1) H 3 - N 8 /114. BD*( 1) N 7 - B 11 1.83 1.12 0.040 3. BD ( 1) H 3 - N 8 /115. BD*( 1) N 8 - B 11 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /117. BD*( 1) N 8 - B 12 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /119. BD*( 1) N 9 - B 12 1.83 1.12 0.040 4. BD ( 1) H 4 - B 11 / 46. RY*( 1) N 7 0.70 1.88 0.032 4. BD ( 1) H 4 - B 11 / 56. RY*( 1) N 8 0.70 1.88 0.032 4. BD ( 1) H 4 - B 11 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 4. BD ( 1) H 4 - B 11 /117. BD*( 1) N 8 - B 12 3.38 0.91 0.050 5. BD ( 1) H 5 - N 7 / 76. RY*( 1) B 10 0.90 1.53 0.033 5. BD ( 1) H 5 - N 7 / 86. RY*( 1) B 11 0.90 1.53 0.033 5. BD ( 1) H 5 - N 7 /112. BD*( 1) N 7 - B 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 7 /114. BD*( 1) N 7 - B 11 1.12 1.12 0.032 5. BD ( 1) H 5 - N 7 /115. BD*( 1) N 8 - B 11 1.83 1.12 0.040 5. BD ( 1) H 5 - N 7 /118. BD*( 1) N 9 - B 10 1.83 1.12 0.040 6. BD ( 1) H 6 - B 10 / 46. RY*( 1) N 7 0.70 1.88 0.032 6. BD ( 1) H 6 - B 10 / 66. RY*( 1) N 9 0.70 1.88 0.032 6. BD ( 1) H 6 - B 10 /114. BD*( 1) N 7 - B 11 3.38 0.91 0.050 6. BD ( 1) H 6 - B 10 /119. BD*( 1) N 9 - B 12 3.38 0.91 0.050 7. BD ( 1) N 7 - B 10 / 87. RY*( 2) B 11 1.29 1.11 0.034 7. BD ( 1) N 7 - B 10 /106. BD*( 1) H 1 - N 9 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /109. BD*( 1) H 4 - B 11 1.52 1.20 0.038 7. BD ( 1) N 7 - B 10 /110. BD*( 1) H 5 - N 7 1.65 1.18 0.039 7. BD ( 1) N 7 - B 10 /114. BD*( 1) N 7 - B 11 5.00 1.19 0.069 7. BD ( 1) N 7 - B 10 /115. BD*( 1) N 8 - B 11 0.63 1.19 0.025 8. BD ( 2) N 7 - B 10 / 39. RY*( 2) H 5 0.74 2.54 0.040 8. BD ( 2) N 7 - B 10 / 88. RY*( 3) B 11 0.95 1.85 0.039 8. BD ( 2) N 7 - B 10 / 92. RY*( 7) B 11 1.18 1.08 0.033 8. BD ( 2) N 7 - B 10 /113. BD*( 2) N 7 - B 10 0.72 0.33 0.014 8. BD ( 2) N 7 - B 10 /116. BD*( 2) N 8 - B 11 37.57 0.33 0.100 9. BD ( 1) N 7 - B 11 / 77. RY*( 2) B 10 1.29 1.11 0.034 9. BD ( 1) N 7 - B 11 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 9. BD ( 1) N 7 - B 11 /110. BD*( 1) H 5 - N 7 1.65 1.18 0.039 9. BD ( 1) N 7 - B 11 /111. BD*( 1) H 6 - B 10 1.52 1.20 0.038 9. BD ( 1) N 7 - B 11 /112. BD*( 1) N 7 - B 10 5.00 1.19 0.069 9. BD ( 1) N 7 - B 11 /118. BD*( 1) N 9 - B 10 0.63 1.19 0.025 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 - B 12 1.52 1.20 0.038 10. BD ( 1) N 8 - B 11 /108. BD*( 1) H 3 - N 8 1.65 1.18 0.039 10. BD ( 1) N 8 - B 11 /110. BD*( 1) H 5 - N 7 1.89 1.18 0.042 10. BD ( 1) N 8 - B 11 /117. BD*( 1) N 8 - B 12 5.00 1.19 0.069 10. BD ( 1) N 8 - B 11 /119. BD*( 1) N 9 - B 12 0.63 1.19 0.025 11. BD ( 2) N 8 - B 11 / 31. RY*( 2) H 3 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 /116. BD*( 2) N 8 - B 11 0.72 0.33 0.014 11. BD ( 2) N 8 - B 11 /120. BD*( 2) N 9 - B 12 37.57 0.33 0.100 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 - N 9 1.89 1.18 0.042 12. BD ( 1) N 8 - B 12 /108. BD*( 1) H 3 - N 8 1.65 1.18 0.039 12. BD ( 1) N 8 - B 12 /109. BD*( 1) H 4 - B 11 1.52 1.20 0.038 12. BD ( 1) N 8 - B 12 /114. BD*( 1) N 7 - B 11 0.63 1.19 0.025 12. BD ( 1) N 8 - B 12 /115. BD*( 1) N 8 - B 11 5.00 1.19 0.069 13. BD ( 1) N 9 - B 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 13. BD ( 1) N 9 - B 10 /106. BD*( 1) H 1 - N 9 1.65 1.18 0.039 13. BD ( 1) N 9 - B 10 /107. BD*( 1) H 2 - B 12 1.52 1.20 0.038 13. BD ( 1) N 9 - B 10 /110. BD*( 1) H 5 - N 7 1.89 1.18 0.042 13. BD ( 1) N 9 - B 10 /117. BD*( 1) N 8 - B 12 0.63 1.19 0.025 13. BD ( 1) N 9 - B 10 /119. BD*( 1) N 9 - B 12 5.00 1.19 0.069 14. BD ( 1) N 9 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 14. BD ( 1) N 9 - B 12 /106. BD*( 1) H 1 - N 9 1.65 1.18 0.039 14. BD ( 1) N 9 - B 12 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 14. BD ( 1) N 9 - B 12 /111. BD*( 1) H 6 - B 10 1.52 1.20 0.038 14. BD ( 1) N 9 - B 12 /112. BD*( 1) N 7 - B 10 0.63 1.19 0.025 14. BD ( 1) N 9 - B 12 /118. BD*( 1) N 9 - B 10 5.00 1.19 0.069 15. BD ( 2) N 9 - B 12 / 23. RY*( 2) H 1 0.74 2.54 0.040 15. BD ( 2) N 9 - B 12 / 78. RY*( 3) B 10 0.95 1.85 0.039 15. BD ( 2) N 9 - B 12 / 82. RY*( 7) B 10 1.18 1.08 0.033 15. BD ( 2) N 9 - B 12 /113. BD*( 2) N 7 - B 10 37.57 0.33 0.100 15. BD ( 2) N 9 - B 12 /120. BD*( 2) N 9 - B 12 0.72 0.33 0.014 16. CR ( 1) N 7 / 77. RY*( 2) B 10 1.82 14.56 0.145 16. CR ( 1) N 7 / 87. RY*( 2) B 11 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 /114. BD*( 1) N 7 - B 11 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 / 97. RY*( 2) B 12 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 /119. BD*( 1) N 9 - B 12 0.75 14.64 0.094 19. CR ( 1) B 10 /106. BD*( 1) H 1 - N 9 0.94 7.14 0.074 19. CR ( 1) B 10 /110. BD*( 1) H 5 - N 7 0.94 7.14 0.074 19. CR ( 1) B 10 /114. BD*( 1) N 7 - B 11 2.03 7.16 0.108 19. CR ( 1) B 10 /119. BD*( 1) N 9 - B 12 2.03 7.16 0.108 20. CR ( 1) B 11 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 20. CR ( 1) B 11 /110. BD*( 1) H 5 - N 7 0.94 7.14 0.074 20. CR ( 1) B 11 /112. BD*( 1) N 7 - B 10 2.03 7.16 0.108 20. CR ( 1) B 11 /117. BD*( 1) N 8 - B 12 2.03 7.16 0.108 21. CR ( 1) B 12 /106. BD*( 1) H 1 - N 9 0.94 7.14 0.074 21. CR ( 1) B 12 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 21. CR ( 1) B 12 /115. BD*( 1) N 8 - B 11 2.03 7.16 0.108 21. CR ( 1) B 12 /118. BD*( 1) N 9 - B 10 2.03 7.16 0.108 113. BD*( 2) N 7 - B 10 / 78. RY*( 3) B 10 0.52 1.51 0.084 113. BD*( 2) N 7 - B 10 / 82. RY*( 7) B 10 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 0.104 120. BD*( 2) N 9 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 120. BD*( 2) N 9 - B 12 /102. RY*( 7) B 12 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 9 1.98495 -0.61481 112(v),117(v),118(g),119(g) 76(v),96(v) 2. BD ( 1) H 2 - B 12 1.98670 -0.40393 115(v),118(v),56(v),66(v) 3. BD ( 1) H 3 - N 8 1.98495 -0.61481 114(v),119(v),115(g),117(g) 86(v),96(v) 4. BD ( 1) H 4 - B 11 1.98670 -0.40393 112(v),117(v),46(v),56(v) 5. BD ( 1) H 5 - N 7 1.98495 -0.61481 115(v),118(v),112(g),114(g) 76(v),86(v) 6. BD ( 1) H 6 - B 10 1.98670 -0.40393 114(v),119(v),46(v),66(v) 7. BD ( 1) N 7 - B 10 1.98438 -0.68871 114(g),106(v),110(g),109(v) 87(v),115(v) 8. BD ( 2) N 7 - B 10 1.82090 -0.27139 116(v),92(v),88(v),39(v) 113(g) 9. BD ( 1) N 7 - B 11 1.98438 -0.68871 112(g),108(v),110(g),111(v) 77(v),118(v) 10. BD ( 1) N 8 - B 11 1.98438 -0.68871 117(g),110(v),108(g),107(v) 97(v),119(v) 11. BD ( 2) N 8 - B 11 1.82090 -0.27139 120(v),102(v),98(v),31(v) 116(g) 12. BD ( 1) N 8 - B 12 1.98438 -0.68871 115(g),106(v),108(g),109(v) 87(v),114(v) 13. BD ( 1) N 9 - B 10 1.98438 -0.68871 119(g),110(v),106(g),107(v) 97(v),117(v) 14. BD ( 1) N 9 - B 12 1.98438 -0.68871 118(g),108(v),106(g),111(v) 77(v),112(v) 15. BD ( 2) N 9 - B 12 1.82090 -0.27139 113(v),82(v),78(v),23(v) 120(g) 16. CR ( 1) N 7 1.99943 -14.13097 77(v),87(v),112(g),114(g) 17. CR ( 1) N 8 1.99943 -14.13097 87(v),97(v),115(g),117(g) 18. CR ( 1) N 9 1.99943 -14.13097 77(v),97(v),118(g),119(g) 19. CR ( 1) B 10 1.99917 -6.65246 114(v),119(v),106(v),110(v) 20. CR ( 1) B 11 1.99917 -6.65246 112(v),117(v),108(v),110(v) 21. CR ( 1) B 12 1.99917 -6.65246 115(v),118(v),106(v),108(v) 22. RY*( 1) H 1 0.00102 0.69914 23. RY*( 2) H 1 0.00039 2.26810 24. RY*( 3) H 1 0.00035 2.51064 25. RY*( 4) H 1 0.00001 3.01237 26. RY*( 1) H 2 0.00025 0.73513 27. RY*( 2) H 2 0.00001 2.39948 28. RY*( 3) H 2 0.00001 2.96289 29. RY*( 4) H 2 0.00001 2.22598 30. RY*( 1) H 3 0.00102 0.69914 31. RY*( 2) H 3 0.00039 2.26810 32. RY*( 3) H 3 0.00035 2.51064 33. RY*( 4) H 3 0.00001 3.01237 34. RY*( 1) H 4 0.00025 0.73513 35. RY*( 2) H 4 0.00001 2.82212 36. RY*( 3) H 4 0.00001 2.54025 37. RY*( 4) H 4 0.00001 2.22598 38. RY*( 1) H 5 0.00102 0.69914 39. RY*( 2) H 5 0.00039 2.26810 40. RY*( 3) H 5 0.00035 2.51064 41. RY*( 4) H 5 0.00001 3.01237 42. RY*( 1) H 6 0.00025 0.73513 43. RY*( 2) H 6 0.00001 2.82212 44. RY*( 3) H 6 0.00001 2.54025 45. RY*( 4) H 6 0.00001 2.22598 46. RY*( 1) N 7 0.00156 1.47225 47. RY*( 2) N 7 0.00095 1.19038 48. RY*( 3) N 7 0.00010 2.12705 49. RY*( 4) N 7 0.00009 1.25328 50. RY*( 5) N 7 0.00004 1.98327 51. RY*( 6) N 7 0.00003 2.50497 52. RY*( 7) N 7 0.00002 3.43789 53. RY*( 8) N 7 0.00000 1.51070 54. RY*( 9) N 7 0.00001 2.49535 55. RY*( 10) N 7 0.00001 2.22087 56. RY*( 1) N 8 0.00156 1.47225 57. RY*( 2) N 8 0.00095 1.19038 58. RY*( 3) N 8 0.00010 2.12705 59. RY*( 4) N 8 0.00009 1.25328 60. RY*( 5) N 8 0.00004 1.98327 61. RY*( 6) N 8 0.00003 2.50497 62. RY*( 7) N 8 0.00002 3.44135 63. RY*( 8) N 8 0.00000 1.51070 64. RY*( 9) N 8 0.00001 2.49068 65. RY*( 10) N 8 0.00001 2.22208 66. RY*( 1) N 9 0.00156 1.47225 67. RY*( 2) N 9 0.00095 1.19038 68. RY*( 3) N 9 0.00010 2.12705 69. RY*( 4) N 9 0.00009 1.25328 70. RY*( 5) N 9 0.00004 1.98327 71. RY*( 6) N 9 0.00003 2.50497 72. RY*( 7) N 9 0.00002 3.44135 73. RY*( 8) N 9 0.00000 1.51070 74. RY*( 9) N 9 0.00001 2.49068 75. RY*( 10) N 9 0.00001 2.22208 76. RY*( 1) B 10 0.00332 0.91845 77. RY*( 2) B 10 0.00272 0.42621 78. RY*( 3) B 10 0.00202 1.57571 79. RY*( 4) B 10 0.00072 0.92302 80. RY*( 5) B 10 0.00042 2.00895 81. RY*( 6) B 10 0.00021 2.78006 82. RY*( 7) B 10 0.00012 0.80977 83. RY*( 8) B 10 0.00000 2.16665 84. RY*( 9) B 10 0.00000 1.14488 85. RY*( 10) B 10 0.00001 1.89136 86. RY*( 1) B 11 0.00332 0.91845 87. RY*( 2) B 11 0.00272 0.42621 88. RY*( 3) B 11 0.00202 1.57571 89. RY*( 4) B 11 0.00072 0.92302 90. RY*( 5) B 11 0.00042 2.00895 91. RY*( 6) B 11 0.00021 2.78006 92. RY*( 7) B 11 0.00012 0.80977 93. RY*( 8) B 11 0.00000 2.16665 94. RY*( 9) B 11 0.00000 1.14488 95. RY*( 10) B 11 0.00001 1.89136 96. RY*( 1) B 12 0.00332 0.91845 97. RY*( 2) B 12 0.00272 0.42621 98. RY*( 3) B 12 0.00202 1.57571 99. RY*( 4) B 12 0.00072 0.92302 100. RY*( 5) B 12 0.00042 2.00895 101. RY*( 6) B 12 0.00021 2.78006 102. RY*( 7) B 12 0.00012 0.80977 103. RY*( 8) B 12 0.00000 1.14488 104. RY*( 9) B 12 0.00000 2.16900 105. RY*( 10) B 12 0.00001 1.88901 106. BD*( 1) H 1 - N 9 0.01234 0.49139 107. BD*( 1) H 2 - B 12 0.00614 0.50972 108. BD*( 1) H 3 - N 8 0.01234 0.49139 109. BD*( 1) H 4 - B 11 0.00614 0.50972 110. BD*( 1) H 5 - N 7 0.01234 0.49139 111. BD*( 1) H 6 - B 10 0.00614 0.50972 112. BD*( 1) N 7 - B 10 0.01539 0.50521 113. BD*( 2) N 7 - B 10 0.17642 0.06322 116(v),120(v),82(g),78(g) 114. BD*( 1) N 7 - B 11 0.01539 0.50521 115. BD*( 1) N 8 - B 11 0.01539 0.50521 116. BD*( 2) N 8 - B 11 0.17642 0.06322 120(v),113(v),92(g),88(g) 117. BD*( 1) N 8 - B 12 0.01539 0.50521 118. BD*( 1) N 9 - B 10 0.01539 0.50521 119. BD*( 1) N 9 - B 12 0.01539 0.50521 120. BD*( 2) N 9 - B 12 0.17642 0.06322 116(v),113(v),102(g),98(g) ------------------------------- Total Lewis 41.27972 ( 98.2851%) Valence non-Lewis 0.67702 ( 1.6120%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-268|SP|RB3LYP|6-31G(d,p)|B3H6N3|AAC211|13-O ct-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||borazi ne MOs||0,1|H,0,-2.09510559,-1.20960978,0.|H,0,0.,-2.64590536,0.|H,0,2 .09510559,-1.20960978,0.|H,0,2.29142126,1.32295268,0.|H,0,0.,2.4192195 6,0.|H,0,-2.29142126,1.32295268,0.|N,0,0.,1.40947593,0.|N,0,1.22064196 ,-0.70473796,0.|N,0,-1.22064196,-0.70473796,0.|B,0,-1.25656463,0.72547 793,0.|B,0,1.25656463,0.72547793,0.|B,0,0.,-1.45095585,0.||Version=EM6 4W-G09RevD.01|State=1-A1'|HF=-242.6845818|RMSD=4.279e-009|Dipole=0.,0. ,0.|Quadrupole=0.8866655,0.8866655,-1.7733311,0.,0.,0.|PG=D03H [3C2(H1 B1.N1H1)]||@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 18:01:37 2013.