Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1484. 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:\Y3C Inorganic\PROJECT\lkb_borazine_pop.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 NBO (D3h) ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.29142 1.32295 0. H 0. 2.41922 0. H 2.29142 1.32295 0. H 2.09511 -1.20961 0. H 0. -2.6459 0. H -2.09511 -1.20961 0. B -1.25656 0.72548 0. B 1.25656 0.72548 0. B 0. -1.45096 0. N 0. 1.40948 0. N 1.22064 -0.70474 0. N -1.22064 -0.70474 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.291417 1.322950 0.000000 2 1 0 0.000000 2.419223 0.000000 3 1 0 2.291417 1.322950 0.000000 4 1 0 2.095108 -1.209611 0.000000 5 1 0 0.000000 -2.645901 0.000000 6 1 0 -2.095108 -1.209611 0.000000 7 5 0 -1.256564 0.725478 0.000000 8 5 0 1.256564 0.725478 0.000000 9 5 0 0.000000 -1.450955 0.000000 10 7 0 0.000000 1.409478 0.000000 11 7 0 1.220644 -0.704739 0.000000 12 7 0 -1.220644 -0.704739 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540159 0.000000 3 H 4.582835 2.540159 0.000000 4 H 5.065124 4.190217 2.540159 0.000000 5 H 4.582835 5.065124 4.582835 2.540159 0.000000 6 H 2.540159 4.190217 5.065124 4.190217 2.540159 7 B 1.194946 2.108963 3.597936 3.870178 3.597936 8 B 3.597936 2.108963 1.194946 2.108963 3.597936 9 B 3.597936 3.870178 3.597936 2.108963 1.194946 10 N 2.293051 1.009745 2.293051 3.353969 4.055379 11 N 4.055379 3.353969 2.293051 1.009745 2.293051 12 N 2.293051 3.353969 4.055379 3.353969 2.293051 6 7 8 9 10 6 H 0.000000 7 B 2.108963 0.000000 8 B 3.870178 2.513128 0.000000 9 B 2.108963 2.513128 2.513128 0.000000 10 N 3.353969 1.430668 1.430668 2.860433 0.000000 11 N 3.353969 2.860433 1.430668 1.430668 2.441288 12 N 1.009745 1.430668 2.860433 1.430668 2.441288 11 12 11 N 0.000000 12 N 2.441288 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 2.291417 1.322950 0.000000 2 1 0 0.000000 2.419223 0.000000 3 1 0 -2.291417 1.322950 0.000000 4 1 0 -2.095108 -1.209611 0.000000 5 1 0 0.000000 -2.645901 0.000000 6 1 0 2.095108 -1.209611 0.000000 7 5 0 1.256564 0.725478 0.000000 8 5 0 -1.256564 0.725478 0.000000 9 5 0 0.000000 -1.450955 0.000000 10 7 0 0.000000 1.409478 0.000000 11 7 0 -1.220644 -0.704739 0.000000 12 7 0 1.220644 -0.704739 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684404 5.2684404 2.6342202 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 197.7433437451 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) = -242.684582254 A.U. after 11 cycles NFock= 11 Conv=0.23D-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 -0.55131 Alpha occ. eigenvalues -- -0.52454 -0.52454 -0.43400 -0.43400 -0.43197 Alpha occ. eigenvalues -- -0.38648 -0.36129 -0.31994 -0.31994 -0.27590 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12498 0.16905 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28708 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42110 0.45497 0.45497 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50085 0.55304 0.55304 0.63678 0.67011 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83801 Alpha virt. eigenvalues -- 0.83801 0.87427 0.88028 0.88498 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11084 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 3.15236 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 -0.00001 0.00000 0.00001 -0.00061 -0.00051 2 2S 0.00000 0.00000 0.00006 0.00411 -0.00031 3 3PX -0.00001 0.00001 0.00002 0.00001 -0.00010 4 3PY -0.00001 0.00000 0.00001 0.00001 -0.00011 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.00017 0.00014 -0.00023 0.00000 7 2S 0.00000 -0.00031 -0.00033 0.00026 0.00000 8 3PX 0.00001 0.00000 0.00000 0.00000 0.00056 9 3PY 0.00000 0.00009 0.00004 -0.00024 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00051 12 2S 0.00000 0.00000 0.00006 0.00411 0.00031 13 3PX -0.00001 -0.00001 -0.00002 -0.00001 -0.00010 14 3PY 0.00001 0.00000 0.00001 0.00001 0.00011 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00015 -0.00009 0.00014 -0.00023 -0.00002 17 2S -0.00027 0.00016 -0.00033 0.00026 -0.00040 18 3PX -0.00007 0.00004 -0.00003 0.00021 -0.00004 19 3PY -0.00004 0.00002 -0.00002 0.00012 -0.00034 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00000 22 2S 0.00000 0.00000 0.00006 0.00411 0.00000 23 3PX 0.00001 0.00000 0.00000 0.00000 0.00009 24 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00015 -0.00009 0.00014 -0.00023 0.00002 27 2S 0.00027 0.00016 -0.00033 0.00026 0.00040 28 3PX -0.00007 -0.00004 0.00003 -0.00021 -0.00004 29 3PY 0.00004 0.00002 -0.00002 0.00012 0.00034 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.57325 0.70198 32 2S -0.00010 0.00006 0.00022 0.03277 0.03997 33 2PX 0.00001 -0.00028 -0.00025 -0.00139 -0.00105 34 2PY 0.00028 0.00032 -0.00015 -0.00080 -0.00054 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00041 -0.00024 -0.00054 -0.00460 -0.00844 37 3PX -0.00002 0.00022 0.00007 -0.00490 0.00198 38 3PY -0.00022 -0.00023 0.00004 -0.00283 0.00169 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00002 0.00019 0.00011 -0.00456 -0.00672 41 4YY -0.00021 -0.00008 0.00021 -0.00478 -0.00603 42 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 -0.00726 43 4XY 0.00000 -0.00013 -0.00009 0.00022 -0.00025 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 B 1S 0.00000 0.00000 0.00001 0.57325 -0.70198 47 2S 0.00010 0.00006 0.00022 0.03277 -0.03997 48 2PX 0.00001 0.00028 0.00025 0.00139 -0.00105 49 2PY -0.00028 0.00032 -0.00015 -0.00080 0.00054 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00041 -0.00024 -0.00054 -0.00460 0.00844 52 3PX -0.00002 -0.00022 -0.00007 0.00490 0.00198 53 3PY 0.00022 -0.00023 0.00004 -0.00283 -0.00169 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00002 0.00019 0.00011 -0.00456 0.00672 56 4YY 0.00021 -0.00008 0.00021 -0.00478 0.00603 57 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 0.00726 58 4XY 0.00000 0.00013 0.00009 -0.00022 -0.00025 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 B 1S 0.00000 0.00000 0.00001 0.57325 0.00000 62 2S 0.00000 -0.00012 0.00022 0.03277 0.00000 63 2PX -0.00048 0.00000 0.00000 0.00000 -0.00011 64 2PY 0.00000 -0.00017 0.00029 0.00160 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00048 -0.00054 -0.00460 0.00000 67 3PX 0.00036 0.00000 0.00000 0.00000 -0.00094 68 3PY 0.00000 0.00015 -0.00008 0.00566 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00018 0.00025 -0.00489 0.00000 71 4YY 0.00000 -0.00004 0.00007 -0.00446 0.00000 72 4ZZ 0.00000 0.00005 -0.00006 -0.00588 0.00000 73 4XY -0.00023 0.00000 0.00000 0.00000 0.00044 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 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00000 77 2S 0.00000 0.02840 0.02017 0.00097 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00027 79 2PY 0.00000 0.00038 0.00025 -0.00038 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00368 0.00246 -0.00857 0.00000 82 3PX 0.00003 0.00000 0.00000 0.00000 -0.00317 83 3PY 0.00000 -0.00011 0.00010 0.00492 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.00705 -0.00501 0.00042 0.00000 86 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00000 87 4ZZ 0.00000 -0.00693 -0.00486 0.00066 0.00000 88 4XY -0.00003 0.00000 0.00000 0.00000 -0.00035 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 N 1S 0.70187 -0.40522 0.57308 -0.00007 0.00025 92 2S 0.02460 -0.01420 0.02017 0.00097 0.00013 93 2PX -0.00028 0.00016 -0.00021 0.00033 -0.00003 94 2PY -0.00016 0.00009 -0.00012 0.00019 -0.00017 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00318 -0.00184 0.00246 -0.00857 -0.00102 97 3PX 0.00009 -0.00004 -0.00009 -0.00426 -0.00020 98 3PY 0.00004 -0.00005 -0.00005 -0.00246 0.00171 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00594 0.00345 -0.00493 0.00015 0.00049 101 4YY -0.00607 0.00347 -0.00499 0.00033 0.00013 102 4ZZ -0.00600 0.00346 -0.00486 0.00066 -0.00004 103 4XY 0.00010 -0.00007 0.00005 -0.00018 0.00002 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 N 1S -0.70187 -0.40522 0.57308 -0.00007 -0.00025 107 2S -0.02460 -0.01420 0.02017 0.00097 -0.00013 108 2PX -0.00028 -0.00016 0.00021 -0.00033 -0.00003 109 2PY 0.00016 0.00009 -0.00012 0.00019 0.00017 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00318 -0.00184 0.00246 -0.00857 0.00102 112 3PX 0.00009 0.00004 0.00009 0.00426 -0.00020 113 3PY -0.00004 -0.00005 -0.00005 -0.00246 -0.00171 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00594 0.00345 -0.00493 0.00015 -0.00049 116 4YY 0.00607 0.00347 -0.00499 0.00033 -0.00013 117 4ZZ 0.00600 0.00346 -0.00486 0.00066 0.00004 118 4XY 0.00010 0.00007 -0.00005 0.00018 0.00002 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (E')--O (A1')--O (E')--O (E')--O (A1')--O Eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55131 1 1 H 1S 0.00030 0.01312 -0.01184 0.00683 0.01442 2 2S 0.00018 -0.00099 0.00175 -0.00101 0.00445 3 3PX 0.00011 -0.00156 0.00117 -0.00165 -0.00190 4 3PY -0.00003 -0.00090 0.00165 0.00074 -0.00110 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00003 0.07131 0.00000 0.13497 0.15888 7 2S -0.00046 0.00671 0.00000 0.02810 0.08547 8 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 9 3PY 0.00024 -0.00944 0.00000 -0.01722 -0.00834 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00030 0.01312 0.01184 0.00683 0.01442 12 2S 0.00018 -0.00099 -0.00175 -0.00101 0.00445 13 3PX -0.00011 0.00156 0.00117 0.00165 0.00190 14 3PY -0.00003 -0.00090 -0.00165 0.00074 -0.00110 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00001 0.07131 0.11689 -0.06748 0.15888 17 2S 0.00023 0.00671 0.02434 -0.01405 0.08547 18 3PX 0.00034 0.00817 0.01290 -0.00747 0.00723 19 3PY -0.00036 0.00472 0.00747 -0.00428 0.00417 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00059 0.01312 0.00000 -0.01367 0.01442 22 2S -0.00036 -0.00099 0.00000 0.00202 0.00445 23 3PX 0.00000 0.00000 -0.00170 0.00000 0.00000 24 3PY 0.00017 0.00180 0.00000 -0.00212 0.00219 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 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0.00000 0.00000 101 102 103 104 105 101 4YY 0.00049 102 4ZZ 0.00010 0.00060 103 4XY 0.00000 0.00000 0.00065 104 4XZ 0.00000 0.00000 0.00000 0.00007 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00005 -0.00001 0.00000 0.00000 0.00000 112 3PX -0.00009 -0.00004 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 N 1S 2.06025 107 2S -0.02568 0.38289 108 2PX 0.00000 0.00000 0.50629 109 2PY 0.00000 0.00000 0.00000 0.53798 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 111 3S -0.03114 0.30356 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.11308 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11647 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 115 4XX -0.00074 -0.00332 0.00000 0.00000 0.00000 116 4YY -0.00076 -0.00306 0.00000 0.00000 0.00000 117 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.41249 112 3PX 0.00000 0.09580 113 3PY 0.00000 0.00000 0.09665 114 3PZ 0.00000 0.00000 0.00000 0.32853 115 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 116 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 117 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00049 117 4ZZ 0.00010 0.00060 118 4XY 0.00000 0.00000 0.00065 119 4XZ 0.00000 0.00000 0.00000 0.00007 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 Gross orbital populations: 1 1 1 H 1S 0.52875 2 2S 0.55188 3 3PX 0.00395 4 3PY 0.00160 5 3PZ 0.00052 6 2 H 1S 0.52086 7 2S 0.20148 8 3PX 0.00600 9 3PY 0.01428 10 3PZ 0.00700 11 3 H 1S 0.52875 12 2S 0.55188 13 3PX 0.00395 14 3PY 0.00160 15 3PZ 0.00052 16 4 H 1S 0.52086 17 2S 0.20148 18 3PX 0.01221 19 3PY 0.00807 20 3PZ 0.00700 21 5 H 1S 0.52875 22 2S 0.55188 23 3PX 0.00042 24 3PY 0.00513 25 3PZ 0.00052 26 6 H 1S 0.52086 27 2S 0.20148 28 3PX 0.01221 29 3PY 0.00807 30 3PZ 0.00700 31 7 B 1S 1.99177 32 2S 0.54678 33 2PX 0.63447 34 2PY 0.61131 35 2PZ 0.25164 36 3S 0.24549 37 3PX 0.09913 38 3PY 0.05926 39 3PZ 0.16726 40 4XX 0.02597 41 4YY 0.02927 42 4ZZ -0.02133 43 4XY 0.02978 44 4XZ 0.00820 45 4YZ 0.01361 46 8 B 1S 1.99177 47 2S 0.54678 48 2PX 0.63447 49 2PY 0.61131 50 2PZ 0.25164 51 3S 0.24549 52 3PX 0.09913 53 3PY 0.05926 54 3PZ 0.16726 55 4XX 0.02597 56 4YY 0.02927 57 4ZZ -0.02133 58 4XY 0.02978 59 4XZ 0.00820 60 4YZ 0.01361 61 9 B 1S 1.99177 62 2S 0.54678 63 2PX 0.59973 64 2PY 0.64605 65 2PZ 0.25164 66 3S 0.24549 67 3PX 0.03932 68 3PY 0.11907 69 3PZ 0.16726 70 4XX 0.02927 71 4YY 0.02267 72 4ZZ -0.02133 73 4XY 0.03307 74 4XZ 0.01631 75 4YZ 0.00549 76 10 N 1S 1.99164 77 2S 0.77181 78 2PX 0.88744 79 2PY 0.80676 80 2PZ 0.86381 81 3S 0.79864 82 3PX 0.33531 83 3PY 0.35005 84 3PZ 0.68628 85 4XX -0.00295 86 4YY -0.00372 87 4ZZ -0.01870 88 4XY 0.00303 89 4XZ 0.00113 90 4YZ 0.00056 91 11 N 1S 1.99164 92 2S 0.77181 93 2PX 0.82693 94 2PY 0.86727 95 2PZ 0.86381 96 3S 0.79864 97 3PX 0.34636 98 3PY 0.33899 99 3PZ 0.68628 100 4XX -0.00543 101 4YY -0.00505 102 4ZZ -0.01870 103 4XY 0.00683 104 4XZ 0.00070 105 4YZ 0.00099 106 12 N 1S 1.99164 107 2S 0.77181 108 2PX 0.82693 109 2PY 0.86727 110 2PZ 0.86381 111 3S 0.79864 112 3PX 0.34636 113 3PY 0.33899 114 3PZ 0.68628 115 4XX -0.00543 116 4YY -0.00505 117 4ZZ -0.01870 118 4XY 0.00683 119 4XZ 0.00070 120 4YZ 0.00099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779562 -0.003444 -0.000098 0.000008 -0.000098 -0.003444 2 H -0.003444 0.455297 -0.003444 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003444 0.779562 -0.003444 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003444 0.455297 -0.003444 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003444 0.779562 -0.003444 6 H -0.003444 -0.000107 0.000008 -0.000107 -0.003444 0.455297 7 B 0.383122 -0.030040 0.002907 0.000833 0.002907 -0.030040 8 B 0.002907 -0.030040 0.383122 -0.030040 0.002907 0.000833 9 B 0.002907 0.000833 0.002907 -0.030040 0.383122 -0.030040 10 N -0.037326 0.356182 -0.037326 0.002242 -0.000062 0.002242 11 N -0.000062 0.002242 -0.037326 0.356182 -0.037326 0.002242 12 N -0.037326 0.002242 -0.000062 0.002242 -0.037326 0.356182 7 8 9 10 11 12 1 H 0.383122 0.002907 0.002907 -0.037326 -0.000062 -0.037326 2 H -0.030040 -0.030040 0.000833 0.356182 0.002242 0.002242 3 H 0.002907 0.383122 0.002907 -0.037326 -0.037326 -0.000062 4 H 0.000833 -0.030040 -0.030040 0.002242 0.356182 0.002242 5 H 0.002907 0.002907 0.383122 -0.000062 -0.037326 -0.037326 6 H -0.030040 0.000833 -0.030040 0.002242 0.002242 0.356182 7 B 3.477663 -0.009038 -0.009038 0.460180 -0.017042 0.460180 8 B -0.009038 3.477663 -0.009038 0.460180 0.460180 -0.017042 9 B -0.009038 -0.009038 3.477663 -0.017042 0.460180 0.460180 10 N 0.460180 0.460180 -0.017042 6.335081 -0.026635 -0.026635 11 N -0.017042 0.460180 0.460180 -0.026635 6.335081 -0.026635 12 N 0.460180 -0.017042 0.460180 -0.026635 -0.026635 6.335081 Mulliken charges: 1 1 H -0.086707 2 H 0.250381 3 H -0.086707 4 H 0.250381 5 H -0.086707 6 H 0.250381 7 B 0.307407 8 B 0.307407 9 B 0.307407 10 N -0.471080 11 N -0.471080 12 N -0.471080 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220700 8 B 0.220700 9 B 0.220700 10 N -0.220700 11 N -0.220700 12 N -0.220700 Electronic spatial extent (au): = 476.2615 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= -33.2435 YY= -33.2435 ZZ= -36.8213 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= 14.3916 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3916 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8720 YYYY= -303.8720 ZZZZ= -36.6047 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2907 XXZZ= -61.7554 YYZZ= -61.7554 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977433437451D+02 E-N=-9.594890823776D+02 KE= 2.403796584901D+02 Symmetry A1 KE= 1.512549685646D+02 Symmetry A2 KE= 2.950891601780D+00 Symmetry B1 KE= 8.093661916425D+01 Symmetry B2 KE= 5.237179159542D+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 -6.746798 10.796650 5 (E')--O -6.746790 10.794926 6 (E')--O -6.746790 10.794926 7 (A1')--O -0.888513 1.824993 8 (E')--O -0.835120 1.979206 9 (E')--O -0.835120 1.979206 10 (A1')--O -0.551315 1.276479 11 (E')--O -0.524545 1.473070 12 (E')--O -0.524545 1.473070 13 (E')--O -0.433999 1.481271 14 (E')--O -0.433999 1.481271 15 (A2')--O -0.431975 1.596574 16 (A1')--O -0.386484 0.902864 17 (A2")--O -0.361294 1.143144 18 (E')--O -0.319944 1.188432 19 (E')--O -0.319944 1.188432 20 (E")--O -0.275904 1.475446 21 (E")--O -0.275904 1.475446 22 (E")--V 0.024220 1.052958 23 (E")--V 0.024220 1.052958 24 (A1')--V 0.089523 1.039901 25 (E')--V 0.118237 1.085597 26 (E')--V 0.118237 1.085597 27 (A2")--V 0.124975 1.392529 28 (A1')--V 0.169046 1.092054 29 (E')--V 0.196429 1.111768 30 (E')--V 0.196429 1.111768 31 (A2')--V 0.242521 0.752729 32 (E')--V 0.271823 1.069750 33 (E')--V 0.271823 1.069750 34 (A1')--V 0.287083 1.027258 35 (E')--V 0.345622 1.607887 36 (E')--V 0.345622 1.607887 37 (A2")--V 0.421097 1.588643 38 (E')--V 0.454972 1.253666 39 (E')--V 0.454972 1.253666 40 (E")--V 0.479126 1.517014 41 (E")--V 0.479126 1.517014 42 (A1')--V 0.500847 1.391419 43 (E')--V 0.553036 2.133057 44 (E')--V 0.553036 2.133057 45 (A1')--V 0.636780 3.007509 46 (A2')--V 0.670105 2.913810 47 (E')--V 0.763920 2.073170 48 (E')--V 0.763920 2.073170 49 (E")--V 0.790190 2.857757 50 (E")--V 0.790190 2.857757 51 (E')--V 0.838015 2.552497 52 (E')--V 0.838015 2.552497 53 (A1')--V 0.874267 1.928068 54 (A2")--V 0.880278 2.876426 55 (A1')--V 0.884984 2.845502 56 (E')--V 0.889106 2.602093 57 (E')--V 0.889106 2.602093 58 (A2')--V 1.020900 2.261562 59 (E')--V 1.072195 2.407040 60 (E')--V 1.072195 2.407040 61 (A1")--V 1.093474 2.039156 62 (A1')--V 1.110840 2.632468 63 (A2")--V 1.129029 2.032553 64 (E")--V 1.209581 2.101118 65 (E")--V 1.209581 2.101118 66 (E')--V 1.247119 2.313101 67 (E')--V 1.247119 2.313101 68 (E")--V 1.308548 2.291383 69 (E")--V 1.308548 2.291383 70 (A1')--V 1.310369 2.176761 71 (E')--V 1.421698 2.745407 72 (E')--V 1.421698 2.745407 73 (A1')--V 1.498523 2.514550 74 (A2')--V 1.662689 3.325420 75 (E')--V 1.744719 3.159492 76 (E')--V 1.744719 3.159492 77 (E')--V 1.802650 3.023628 78 (E')--V 1.802650 3.023628 79 (E")--V 1.847955 2.817967 80 (E")--V 1.847955 2.817967 81 (A2")--V 1.913981 2.886404 82 (E')--V 1.932776 3.310387 83 (E')--V 1.932776 3.310387 84 (A1')--V 1.989081 3.270353 85 (E")--V 2.148717 3.311198 86 (E")--V 2.148717 3.311198 87 (A2')--V 2.299223 3.603818 88 (A2")--V 2.325152 3.124073 89 (E')--V 2.330698 3.547970 90 (E')--V 2.330698 3.547970 91 (E")--V 2.347308 3.141226 92 (E")--V 2.347308 3.141226 93 (A1')--V 2.356565 3.796378 94 (E')--V 2.376932 3.711610 95 (E')--V 2.376932 3.711610 96 (A2')--V 2.441120 3.419807 97 (A1")--V 2.472448 3.627354 98 (E')--V 2.496165 3.783983 99 (E')--V 2.496165 3.783983 100 (E")--V 2.598351 3.553890 101 (E")--V 2.598351 3.553890 102 (E')--V 2.711193 4.140390 103 (E')--V 2.711193 4.140390 104 (A2")--V 2.735251 3.729298 105 (E')--V 2.900516 4.501349 106 (E')--V 2.900516 4.501349 107 (A1')--V 2.901298 4.661303 108 (A2')--V 3.113264 4.564001 109 (E')--V 3.148192 4.609120 110 (E')--V 3.148192 4.609120 111 (A1')--V 3.152356 5.005702 112 (E')--V 3.442169 5.692338 113 (E')--V 3.442169 5.692338 114 (A1')--V 3.565728 6.696951 115 (E')--V 3.629128 7.638144 116 (E')--V 3.629128 7.638144 117 (A1')--V 4.020298 7.867243 118 (E')--V 4.166188 9.795212 119 (E')--V 4.166188 9.795212 120 (A1')--V 4.313040 8.870867 Total kinetic energy from orbitals= 2.403796584901D+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 NBO (D3h) Storage needed: 43764 in NPA, 58119 in NBO ( 268434640 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.07585 0.00999 2 H 1 S Ryd( 2S) 0.00025 0.73748 3 H 1 px Ryd( 2p) 0.00032 2.82230 4 H 1 py Ryd( 2p) 0.00011 2.54042 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16528 7 H 2 S Ryd( 2S) 0.00101 0.62899 8 H 2 px Ryd( 2p) 0.00035 2.51064 9 H 2 py Ryd( 2p) 0.00053 3.09277 10 H 2 pz Ryd( 2p) 0.00039 2.26810 11 H 3 S Val( 1S) 1.07585 0.00999 12 H 3 S Ryd( 2S) 0.00025 0.73748 13 H 3 px Ryd( 2p) 0.00032 2.82230 14 H 3 py Ryd( 2p) 0.00011 2.54042 15 H 3 pz Ryd( 2p) 0.00001 2.22599 16 H 4 S Val( 1S) 0.56573 0.16528 17 H 4 S Ryd( 2S) 0.00101 0.62899 18 H 4 px Ryd( 2p) 0.00049 2.94724 19 H 4 py Ryd( 2p) 0.00040 2.65617 20 H 4 pz Ryd( 2p) 0.00039 2.26810 21 H 5 S Val( 1S) 1.07585 0.00999 22 H 5 S Ryd( 2S) 0.00025 0.73748 23 H 5 px Ryd( 2p) 0.00001 2.39949 24 H 5 py Ryd( 2p) 0.00042 2.96323 25 H 5 pz Ryd( 2p) 0.00001 2.22599 26 H 6 S Val( 1S) 0.56573 0.16528 27 H 6 S Ryd( 2S) 0.00101 0.62899 28 H 6 px Ryd( 2p) 0.00049 2.94724 29 H 6 py Ryd( 2p) 0.00040 2.65617 30 H 6 pz Ryd( 2p) 0.00039 2.26810 31 B 7 S Cor( 1S) 1.99917 -6.65183 32 B 7 S Val( 2S) 0.62940 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77019 34 B 7 S Ryd( 4S) 0.00018 3.14032 35 B 7 px Val( 2p) 0.68983 0.19762 36 B 7 px Ryd( 3p) 0.00365 0.57869 37 B 7 py Val( 2p) 0.54927 0.19360 38 B 7 py Ryd( 3p) 0.00446 0.49237 39 B 7 pz Val( 2p) 0.37016 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44325 41 B 7 dxy Ryd( 3d) 0.00150 2.20027 42 B 7 dxz Ryd( 3d) 0.00072 1.52590 43 B 7 dyz Ryd( 3d) 0.00102 1.56178 44 B 7 dx2y2 Ryd( 3d) 0.00177 2.08652 45 B 7 dz2 Ryd( 3d) 0.00050 1.90434 46 B 8 S Cor( 1S) 1.99917 -6.65183 47 B 8 S Val( 2S) 0.62940 0.07001 48 B 8 S Ryd( 3S) 0.00092 0.77019 49 B 8 S Ryd( 4S) 0.00018 3.14032 50 B 8 px Val( 2p) 0.68983 0.19762 51 B 8 px Ryd( 3p) 0.00365 0.57869 52 B 8 py Val( 2p) 0.54927 0.19360 53 B 8 py Ryd( 3p) 0.00446 0.49237 54 B 8 pz Val( 2p) 0.37016 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44325 56 B 8 dxy Ryd( 3d) 0.00150 2.20027 57 B 8 dxz Ryd( 3d) 0.00072 1.52590 58 B 8 dyz Ryd( 3d) 0.00102 1.56178 59 B 8 dx2y2 Ryd( 3d) 0.00177 2.08652 60 B 8 dz2 Ryd( 3d) 0.00050 1.90434 61 B 9 S Cor( 1S) 1.99917 -6.65183 62 B 9 S Val( 2S) 0.62940 0.07001 63 B 9 S Ryd( 3S) 0.00092 0.77019 64 B 9 S Ryd( 4S) 0.00018 3.14032 65 B 9 px Val( 2p) 0.47899 0.19160 66 B 9 px Ryd( 3p) 0.00486 0.44922 67 B 9 py Val( 2p) 0.76011 0.19962 68 B 9 py Ryd( 3p) 0.00325 0.62184 69 B 9 pz Val( 2p) 0.37016 0.01427 70 B 9 pz Ryd( 3p) 0.00048 0.44325 71 B 9 dxy Ryd( 3d) 0.00190 2.02964 72 B 9 dxz Ryd( 3d) 0.00117 1.57972 73 B 9 dyz Ryd( 3d) 0.00057 1.50796 74 B 9 dx2y2 Ryd( 3d) 0.00136 2.25714 75 B 9 dz2 Ryd( 3d) 0.00050 1.90434 76 N 10 S Cor( 1S) 1.99943 -14.13063 77 N 10 S Val( 2S) 1.38325 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59058 79 N 10 S Ryd( 4S) 0.00002 3.78968 80 N 10 px Val( 2p) 1.60172 -0.28165 81 N 10 px Ryd( 3p) 0.00094 1.15452 82 N 10 py Val( 2p) 1.48619 -0.22333 83 N 10 py Ryd( 3p) 0.00238 1.28104 84 N 10 pz Val( 2p) 1.62705 -0.22312 85 N 10 pz Ryd( 3p) 0.00005 0.82007 86 N 10 dxy Ryd( 3d) 0.00014 2.54161 87 N 10 dxz Ryd( 3d) 0.00004 1.98331 88 N 10 dyz Ryd( 3d) 0.00007 1.94398 89 N 10 dx2y2 Ryd( 3d) 0.00039 2.73150 90 N 10 dz2 Ryd( 3d) 0.00040 2.36136 91 N 11 S Cor( 1S) 1.99943 -14.13063 92 N 11 S Val( 2S) 1.38325 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59058 94 N 11 S Ryd( 4S) 0.00002 3.78968 95 N 11 px Val( 2p) 1.51507 -0.23791 96 N 11 px Ryd( 3p) 0.00202 1.24941 97 N 11 py Val( 2p) 1.57284 -0.26707 98 N 11 py Ryd( 3p) 0.00130 1.18615 99 N 11 pz Val( 2p) 1.62705 -0.22312 100 N 11 pz Ryd( 3p) 0.00005 0.82007 101 N 11 dxy Ryd( 3d) 0.00033 2.68403 102 N 11 dxz Ryd( 3d) 0.00006 1.95381 103 N 11 dyz Ryd( 3d) 0.00005 1.97348 104 N 11 dx2y2 Ryd( 3d) 0.00021 2.58908 105 N 11 dz2 Ryd( 3d) 0.00040 2.36136 106 N 12 S Cor( 1S) 1.99943 -14.13063 107 N 12 S Val( 2S) 1.38325 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59058 109 N 12 S Ryd( 4S) 0.00002 3.78968 110 N 12 px Val( 2p) 1.51507 -0.23791 111 N 12 px Ryd( 3p) 0.00202 1.24941 112 N 12 py Val( 2p) 1.57284 -0.26707 113 N 12 py Ryd( 3p) 0.00130 1.18615 114 N 12 pz Val( 2p) 1.62705 -0.22312 115 N 12 pz Ryd( 3p) 0.00005 0.82007 116 N 12 dxy Ryd( 3d) 0.00033 2.68403 117 N 12 dxz Ryd( 3d) 0.00006 1.95381 118 N 12 dyz Ryd( 3d) 0.00005 1.97348 119 N 12 dx2y2 Ryd( 3d) 0.00021 2.58908 120 N 12 dz2 Ryd( 3d) 0.00040 2.36136 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43198 0.00000 0.56573 0.00228 0.56802 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43198 0.00000 0.56573 0.00228 0.56802 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43198 0.00000 0.56573 0.00228 0.56802 B 7 0.74697 1.99917 2.23865 0.01521 4.25303 B 8 0.74697 1.99917 2.23865 0.01521 4.25303 B 9 0.74697 1.99917 2.23865 0.01521 4.25303 N 10 -1.10241 1.99943 6.09820 0.00478 8.10241 N 11 -1.10241 1.99943 6.09820 0.00478 8.10241 N 12 -1.10241 1.99943 6.09820 0.00478 8.10241 ======================================================================= * 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( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) 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 40.69826 1.30174 6 12 0 3 3 3 0.03 2(2) 1.90 40.69826 1.30174 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. (1.98670) BD ( 1) H 1 - B 7 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 7 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 2. (1.98495) BD ( 1) H 2 - N 10 ( 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 10 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. (1.98670) BD ( 1) H 3 - B 8 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 8 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 4. (1.98495) BD ( 1) H 4 - N 11 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 71.92%) 0.8481* N 11 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 5. (1.98670) BD ( 1) H 5 - B 9 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 ( 45.97%) 0.6780* B 9 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 6. (1.98495) BD ( 1) H 6 - N 12 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 71.92%) 0.8481* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 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 ( 76.47%) 0.8745* N 10 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 8. (1.98438) BD ( 1) B 7 - N 12 ( 23.53%) 0.4851* B 7 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 ( 76.47%) 0.8745* N 12 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 9. (1.82090) BD ( 2) B 7 - N 12 ( 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 -0.0096 -0.0606 0.0000 0.0000 ( 88.21%) 0.9392* N 12 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 10. (1.98438) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 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 ( 76.47%) 0.8745* N 10 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 11. (1.82090) BD ( 2) B 8 - N 10 ( 11.79%) 0.3433* B 8 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 ( 88.21%) 0.9392* N 10 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 12. (1.98438) BD ( 1) B 8 - N 11 ( 23.53%) 0.4851* B 8 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 ( 76.47%) 0.8745* N 11 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 13. (1.98438) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 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 ( 76.47%) 0.8745* N 11 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 14. (1.82090) BD ( 2) B 9 - N 11 ( 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 -0.0477 0.0386 0.0000 0.0000 ( 88.21%) 0.9392* N 11 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 15. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 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 ( 76.47%) 0.8745* N 12 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 16. (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 17. (1.99917) CR ( 1) B 8 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 18. (1.99917) CR ( 1) B 9 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 19. (1.99943) CR ( 1) N 10 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 20. (1.99943) CR ( 1) N 11 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 21. (1.99943) CR ( 1) N 12 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 22. (0.00025) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0301 0.0174 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.12%)p99.99( 99.88%) 24. (0.00001) RY*( 3) H 1 s( 0.04%)p99.99( 99.96%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 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%)p64.90( 98.48%) 30. (0.00025) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0301 0.0174 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.12%)p99.99( 99.88%) 32. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 -0.0598 0.0000 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.90( 98.48%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0347 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 40. (0.00001) RY*( 3) H 5 s( 0.16%)p99.99( 99.84%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 -0.0598 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.90( 98.48%) 46. (0.00332) RY*( 1) B 7 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 47. (0.00272) 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 0.0117 0.0000 48. (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 -0.0162 0.0000 -0.4913 0.8695 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 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 50. (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 51. (0.00021) RY*( 6) B 7 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 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 52. (0.00012) RY*( 7) B 7 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 53. (0.00000) RY*( 8) B 7 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 55. (0.00001) RY*(10) B 7 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 56. (0.00332) RY*( 1) B 8 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 57. (0.00272) RY*( 2) B 8 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 58. (0.00202) RY*( 3) B 8 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 59. (0.00072) RY*( 4) B 8 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 60. (0.00042) RY*( 5) B 8 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 61. (0.00021) RY*( 6) B 8 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 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 62. (0.00012) RY*( 7) B 8 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 63. (0.00000) RY*( 8) B 8 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 65. (0.00001) RY*(10) B 8 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 66. (0.00332) RY*( 1) B 9 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 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4421 -0.0479 67. (0.00272) 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 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 0.0000 0.0000 68. (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 -0.0162 0.0000 0.9987 -0.0093 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 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 70. (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 -0.0577 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 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 72. (0.00012) RY*( 7) B 9 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 73. (0.00000) RY*( 8) B 9 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 74. (0.00000) RY*( 9) B 9 s( 26.31%)p 0.57( 14.95%)d 2.23( 58.74%) 75. (0.00001) RY*(10) B 9 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 76. (0.00156) RY*( 1) N 10 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 77. (0.00095) RY*( 2) N 10 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 78. (0.00010) RY*( 3) N 10 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 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 84. (0.00001) RY*( 9) N 10 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 85. (0.00001) RY*(10) N 10 s( 5.32%)p 0.01( 0.04%)d17.80( 94.65%) 86. (0.00156) RY*( 1) N 11 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 87. (0.00095) RY*( 2) N 11 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 88. (0.00010) RY*( 3) N 11 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 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 94. (0.00001) RY*( 9) N 11 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 95. (0.00001) RY*(10) N 11 s( 5.26%)p 0.01( 0.03%)d17.99( 94.70%) 96. (0.00156) RY*( 1) N 12 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 97. (0.00095) RY*( 2) N 12 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 98. (0.00010) RY*( 3) N 12 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 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 104. (0.00001) RY*( 9) N 12 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 105. (0.00001) RY*(10) N 12 s( 5.26%)p 0.01( 0.03%)d17.99( 94.70%) 106. (0.00614) BD*( 1) H 1 - B 7 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 7 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 107. (0.01234) BD*( 1) H 2 - N 10 ( 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 10 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. (0.00614) BD*( 1) H 3 - B 8 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 8 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 109. (0.01234) BD*( 1) H 4 - N 11 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 28.08%) -0.5299* N 11 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 110. (0.00614) BD*( 1) H 5 - B 9 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 0.0000 ( 54.03%) -0.7351* B 9 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 111. (0.01234) BD*( 1) H 6 - N 12 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 28.08%) -0.5299* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 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 ( 23.53%) -0.4851* N 10 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 113. (0.01539) BD*( 1) B 7 - N 12 ( 76.47%) 0.8745* B 7 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 ( 23.53%) -0.4851* N 12 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 114. (0.17642) BD*( 2) B 7 - N 12 ( 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 -0.0096 -0.0606 0.0000 0.0000 ( 11.79%) -0.3433* N 12 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 115. (0.01539) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 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 ( 23.53%) -0.4851* N 10 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 116. (0.17642) BD*( 2) B 8 - N 10 ( 88.21%) 0.9392* B 8 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 ( 11.79%) -0.3433* N 10 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 117. (0.01539) BD*( 1) B 8 - N 11 ( 76.47%) 0.8745* B 8 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 ( 23.53%) -0.4851* N 11 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 118. (0.01539) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 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 ( 23.53%) -0.4851* N 11 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 119. (0.17642) BD*( 2) B 9 - N 11 ( 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 -0.0477 0.0386 0.0000 0.0000 ( 11.79%) -0.3433* N 11 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 120. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 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 ( 23.53%) -0.4851* N 12 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 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) B 7 - N 10 90.0 151.4 90.0 149.1 2.3 90.0 335.5 4.1 8. BD ( 1) B 7 - N 12 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 9. BD ( 2) B 7 - N 12 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 10 90.0 28.6 90.0 30.9 2.3 90.0 204.5 4.1 11. BD ( 2) B 8 - N 10 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 11 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 13. BD ( 1) B 9 - N 11 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 14. BD ( 2) B 9 - N 11 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 114. BD*( 2) B 7 - N 12 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 10 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 11 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 1. BD ( 1) H 1 - B 7 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 1. BD ( 1) H 1 - B 7 /120. BD*( 1) B 9 - N 12 3.38 0.91 0.050 2. BD ( 1) H 2 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 2. BD ( 1) H 2 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 2. BD ( 1) H 2 - N 10 /113. BD*( 1) B 7 - N 12 1.83 1.12 0.040 2. BD ( 1) H 2 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 2. BD ( 1) H 2 - N 10 /117. BD*( 1) B 8 - N 11 1.83 1.12 0.040 3. BD ( 1) H 3 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 3. BD ( 1) H 3 - B 8 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 4. BD ( 1) H 4 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 4. BD ( 1) H 4 - N 11 /117. BD*( 1) B 8 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /120. BD*( 1) B 9 - N 12 1.83 1.12 0.040 5. BD ( 1) H 5 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) H 5 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 5. BD ( 1) H 5 - B 9 /113. BD*( 1) B 7 - N 12 3.38 0.91 0.050 5. BD ( 1) H 5 - B 9 /117. BD*( 1) B 8 - N 11 3.38 0.91 0.050 6. BD ( 1) H 6 - N 12 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 6. BD ( 1) H 6 - N 12 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 6. BD ( 1) H 6 - N 12 /113. BD*( 1) B 7 - N 12 1.12 1.12 0.032 6. BD ( 1) H 6 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 6. BD ( 1) H 6 - N 12 /120. BD*( 1) B 9 - N 12 1.12 1.12 0.032 7. BD ( 1) B 7 - N 10 / 57. RY*( 2) B 8 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /107. BD*( 1) H 2 - N 10 1.65 1.18 0.039 7. BD ( 1) B 7 - N 10 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 12 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /117. BD*( 1) B 8 - N 11 0.63 1.19 0.025 8. BD ( 1) B 7 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 8. BD ( 1) B 7 - N 12 /107. BD*( 1) H 2 - N 10 1.89 1.18 0.042 8. BD ( 1) B 7 - N 12 /110. BD*( 1) H 5 - B 9 1.52 1.20 0.038 8. BD ( 1) B 7 - N 12 /111. BD*( 1) H 6 - N 12 1.65 1.18 0.039 8. BD ( 1) B 7 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 8. BD ( 1) B 7 - N 12 /120. BD*( 1) B 9 - N 12 5.00 1.19 0.069 9. BD ( 2) B 7 - N 12 / 43. RY*( 2) H 6 0.74 2.54 0.040 9. BD ( 2) B 7 - N 12 / 68. RY*( 3) B 9 0.95 1.85 0.039 9. BD ( 2) B 7 - N 12 / 72. RY*( 7) B 9 1.18 1.08 0.033 9. BD ( 2) B 7 - N 12 /114. BD*( 2) B 7 - N 12 0.72 0.33 0.014 9. BD ( 2) B 7 - N 12 /119. BD*( 2) B 9 - N 11 37.57 0.33 0.100 10. BD ( 1) B 8 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 10 /106. BD*( 1) H 1 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /107. BD*( 1) H 2 - N 10 1.65 1.18 0.039 10. BD ( 1) B 8 - N 10 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 /113. BD*( 1) B 7 - N 12 0.63 1.19 0.025 11. BD ( 2) B 8 - N 10 / 27. RY*( 2) H 2 0.74 2.54 0.040 11. BD ( 2) B 8 - N 10 / 48. RY*( 3) B 7 0.95 1.85 0.039 11. BD ( 2) B 8 - N 10 / 52. RY*( 7) B 7 1.18 1.08 0.033 11. BD ( 2) B 8 - N 10 /114. BD*( 2) B 7 - N 12 37.57 0.33 0.100 11. BD ( 2) B 8 - N 10 /116. BD*( 2) B 8 - N 10 0.72 0.33 0.014 12. BD ( 1) B 8 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 10 1.89 1.18 0.042 12. BD ( 1) B 8 - N 11 /109. BD*( 1) H 4 - N 11 1.65 1.18 0.039 12. BD ( 1) B 8 - N 11 /110. BD*( 1) H 5 - B 9 1.52 1.20 0.038 12. BD ( 1) B 8 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 12. BD ( 1) B 8 - N 11 /120. BD*( 1) B 9 - N 12 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /109. BD*( 1) H 4 - N 11 1.65 1.18 0.039 13. BD ( 1) B 9 - N 11 /111. BD*( 1) H 6 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /117. BD*( 1) B 8 - N 11 5.00 1.19 0.069 14. BD ( 2) B 9 - N 11 / 35. RY*( 2) H 4 0.74 2.54 0.040 14. BD ( 2) B 9 - N 11 / 58. RY*( 3) B 8 0.95 1.85 0.039 14. BD ( 2) B 9 - N 11 / 62. RY*( 7) B 8 1.18 1.08 0.033 14. BD ( 2) B 9 - N 11 /116. BD*( 2) B 8 - N 10 37.57 0.33 0.100 14. BD ( 2) B 9 - N 11 /119. BD*( 2) B 9 - N 11 0.72 0.33 0.014 15. BD ( 1) B 9 - N 12 / 47. RY*( 2) B 7 1.29 1.11 0.034 15. BD ( 1) B 9 - N 12 /106. BD*( 1) H 1 - B 7 1.52 1.20 0.038 15. BD ( 1) B 9 - N 12 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 15. BD ( 1) B 9 - N 12 /111. BD*( 1) H 6 - N 12 1.65 1.18 0.039 15. BD ( 1) B 9 - N 12 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 15. BD ( 1) B 9 - N 12 /113. BD*( 1) B 7 - N 12 5.00 1.19 0.069 16. CR ( 1) B 7 /107. BD*( 1) H 2 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 12 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 10 2.03 7.16 0.108 16. CR ( 1) B 7 /120. BD*( 1) B 9 - N 12 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 10 0.94 7.14 0.074 17. CR ( 1) B 8 /109. BD*( 1) H 4 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /109. BD*( 1) H 4 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /111. BD*( 1) H 6 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /113. BD*( 1) B 7 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /117. BD*( 1) B 8 - N 11 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 57. RY*( 2) B 8 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /115. BD*( 1) B 8 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.82 14.56 0.145 20. CR ( 1) N 11 / 67. RY*( 2) B 9 1.82 14.56 0.145 20. CR ( 1) N 11 /117. BD*( 1) B 8 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /118. BD*( 1) B 9 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 47. RY*( 2) B 7 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /113. BD*( 1) B 7 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /120. BD*( 1) B 9 - N 12 0.75 14.64 0.094 114. BD*( 2) B 7 - N 12 / 48. RY*( 3) B 7 0.52 1.51 0.084 114. BD*( 2) B 7 - N 12 / 52. RY*( 7) B 7 1.60 0.75 0.104 116. BD*( 2) B 8 - N 10 / 58. RY*( 3) B 8 0.52 1.51 0.084 116. BD*( 2) B 8 - N 10 / 62. RY*( 7) B 8 1.60 0.75 0.104 119. BD*( 2) B 9 - N 11 / 68. RY*( 3) B 9 0.52 1.51 0.084 119. BD*( 2) B 9 - N 11 / 72. RY*( 7) B 9 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 7 1.98670 -0.40393 115(v),120(v),76(v),96(v) 2. BD ( 1) H 2 - N 10 1.98495 -0.61481 113(v),117(v),112(g),115(g) 46(v),56(v) 3. BD ( 1) H 3 - B 8 1.98670 -0.40393 112(v),118(v),76(v),86(v) 4. BD ( 1) H 4 - N 11 1.98495 -0.61481 115(v),120(v),117(g),118(g) 56(v),66(v) 5. BD ( 1) H 5 - B 9 1.98670 -0.40393 113(v),117(v),86(v),96(v) 6. BD ( 1) H 6 - N 12 1.98495 -0.61481 112(v),118(v),113(g),120(g) 46(v),66(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68871 115(g),111(v),107(g),108(v) 57(v),117(v) 8. BD ( 1) B 7 - N 12 1.98438 -0.68871 120(g),107(v),111(g),110(v) 67(v),118(v) 9. BD ( 2) B 7 - N 12 1.82090 -0.27139 119(v),72(v),68(v),43(v) 114(g) 10. BD ( 1) B 8 - N 10 1.98438 -0.68871 112(g),109(v),107(g),106(v) 47(v),113(v) 11. BD ( 2) B 8 - N 10 1.82090 -0.27139 114(v),52(v),48(v),27(v) 116(g) 12. BD ( 1) B 8 - N 11 1.98438 -0.68871 118(g),107(v),109(g),110(v) 67(v),120(v) 13. BD ( 1) B 9 - N 11 1.98438 -0.68871 117(g),111(v),109(g),108(v) 57(v),115(v) 14. BD ( 2) B 9 - N 11 1.82090 -0.27139 116(v),62(v),58(v),35(v) 119(g) 15. BD ( 1) B 9 - N 12 1.98438 -0.68871 113(g),109(v),111(g),106(v) 47(v),112(v) 16. CR ( 1) B 7 1.99917 -6.65246 115(v),120(v),107(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65246 112(v),118(v),107(v),109(v) 18. CR ( 1) B 9 1.99917 -6.65246 113(v),117(v),109(v),111(v) 19. CR ( 1) N 10 1.99943 -14.13097 47(v),57(v),112(g),115(g) 20. CR ( 1) N 11 1.99943 -14.13097 57(v),67(v),117(g),118(g) 21. CR ( 1) N 12 1.99943 -14.13097 47(v),67(v),113(g),120(g) 22. RY*( 1) H 1 0.00025 0.73513 23. RY*( 2) H 1 0.00001 2.82213 24. RY*( 3) H 1 0.00001 2.54025 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69914 27. RY*( 2) H 2 0.00039 2.26810 28. RY*( 3) H 2 0.00035 2.51064 29. RY*( 4) H 2 0.00001 3.01237 30. RY*( 1) H 3 0.00025 0.73513 31. RY*( 2) H 3 0.00001 2.82213 32. RY*( 3) H 3 0.00001 2.54025 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) H 4 0.00102 0.69914 35. RY*( 2) H 4 0.00039 2.26810 36. RY*( 3) H 4 0.00035 2.51064 37. RY*( 4) H 4 0.00001 3.01237 38. RY*( 1) H 5 0.00025 0.73513 39. RY*( 2) H 5 0.00001 2.39949 40. RY*( 3) H 5 0.00001 2.96289 41. RY*( 4) H 5 0.00001 2.22599 42. RY*( 1) H 6 0.00102 0.69914 43. RY*( 2) H 6 0.00039 2.26810 44. RY*( 3) H 6 0.00035 2.51064 45. RY*( 4) H 6 0.00001 3.01237 46. RY*( 1) B 7 0.00332 0.91844 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57571 49. RY*( 4) B 7 0.00072 0.92301 50. RY*( 5) B 7 0.00042 2.00895 51. RY*( 6) B 7 0.00021 2.78008 52. RY*( 7) B 7 0.00012 0.80976 53. RY*( 8) B 7 0.00000 2.16665 54. RY*( 9) B 7 0.00000 1.14488 55. RY*( 10) B 7 0.00001 1.89137 56. RY*( 1) B 8 0.00332 0.91844 57. RY*( 2) B 8 0.00272 0.42622 58. RY*( 3) B 8 0.00202 1.57571 59. RY*( 4) B 8 0.00072 0.92301 60. RY*( 5) B 8 0.00042 2.00895 61. RY*( 6) B 8 0.00021 2.78008 62. RY*( 7) B 8 0.00012 0.80976 63. RY*( 8) B 8 0.00000 2.16665 64. RY*( 9) B 8 0.00000 1.14488 65. RY*( 10) B 8 0.00001 1.89137 66. RY*( 1) B 9 0.00332 0.91844 67. RY*( 2) B 9 0.00272 0.42622 68. RY*( 3) B 9 0.00202 1.57571 69. RY*( 4) B 9 0.00072 0.92301 70. RY*( 5) B 9 0.00042 2.00895 71. RY*( 6) B 9 0.00021 2.78008 72. RY*( 7) B 9 0.00012 0.80976 73. RY*( 8) B 9 0.00000 1.14488 74. RY*( 9) B 9 0.00000 2.16900 75. RY*( 10) B 9 0.00001 1.88901 76. RY*( 1) N 10 0.00156 1.47224 77. RY*( 2) N 10 0.00095 1.19038 78. RY*( 3) N 10 0.00010 2.12705 79. RY*( 4) N 10 0.00009 1.25329 80. RY*( 5) N 10 0.00004 1.98327 81. RY*( 6) N 10 0.00003 2.50497 82. RY*( 7) N 10 0.00002 3.43788 83. RY*( 8) N 10 0.00000 1.51068 84. RY*( 9) N 10 0.00001 2.49535 85. RY*( 10) N 10 0.00001 2.22088 86. RY*( 1) N 11 0.00156 1.47224 87. RY*( 2) N 11 0.00095 1.19038 88. RY*( 3) N 11 0.00010 2.12705 89. RY*( 4) N 11 0.00009 1.25329 90. RY*( 5) N 11 0.00004 1.98327 91. RY*( 6) N 11 0.00003 2.50497 92. RY*( 7) N 11 0.00002 3.44135 93. RY*( 8) N 11 0.00000 1.51068 94. RY*( 9) N 11 0.00001 2.49068 95. RY*( 10) N 11 0.00001 2.22209 96. RY*( 1) N 12 0.00156 1.47224 97. RY*( 2) N 12 0.00095 1.19038 98. RY*( 3) N 12 0.00010 2.12705 99. RY*( 4) N 12 0.00009 1.25329 100. RY*( 5) N 12 0.00004 1.98327 101. RY*( 6) N 12 0.00003 2.50497 102. RY*( 7) N 12 0.00002 3.44135 103. RY*( 8) N 12 0.00000 1.51068 104. RY*( 9) N 12 0.00001 2.49068 105. RY*( 10) N 12 0.00001 2.22209 106. BD*( 1) H 1 - B 7 0.00614 0.50972 107. BD*( 1) H 2 - N 10 0.01234 0.49138 108. BD*( 1) H 3 - B 8 0.00614 0.50972 109. BD*( 1) H 4 - N 11 0.01234 0.49138 110. BD*( 1) H 5 - B 9 0.00614 0.50972 111. BD*( 1) H 6 - N 12 0.01234 0.49138 112. BD*( 1) B 7 - N 10 0.01539 0.50521 113. BD*( 1) B 7 - N 12 0.01539 0.50521 114. BD*( 2) B 7 - N 12 0.17642 0.06322 119(v),116(v),52(g),48(g) 115. BD*( 1) B 8 - N 10 0.01539 0.50521 116. BD*( 2) B 8 - N 10 0.17642 0.06322 114(v),119(v),62(g),58(g) 117. BD*( 1) B 8 - N 11 0.01539 0.50521 118. BD*( 1) B 9 - N 11 0.01539 0.50521 119. BD*( 2) B 9 - N 11 0.17642 0.06322 114(v),116(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01539 0.50521 ------------------------------- 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-269|SP|RB3LYP|6-31G(d,p)|B3H6N3|LKB10|13-Oc t-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Borazin e NBO (D3h)||0,1|H,0,-2.29141745,1.32295048,0.|H,0,0.,2.41922277,0.|H, 0,2.29141745,1.32295048,0.|H,0,2.09510837,-1.20961138,0.|H,0,0.,-2.645 90096,0.|H,0,-2.09510837,-1.20961138,0.|B,0,-1.2565641,0.72547762,0.|B ,0,1.2565641,0.72547762,0.|B,0,0.,-1.45095525,0.|N,0,0.,1.40947811,0.| N,0,1.22064385,-0.70473906,0.|N,0,-1.22064385,-0.70473906,0.||Version= EM64W-G09RevD.01|State=1-A1'|HF=-242.6845823|RMSD=2.281e-009|Dipole=0. ,0.,0.|Quadrupole=0.8866694,0.8866694,-1.7733388,0.,0.,0.|PG=D03H [3C2 (H1B1.N1H1)]||@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 17:31:11 2013.