Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4824. 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 02-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ma6516\2ndyearlab\Borazine\mad_borazine_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- borazine frequency and MOs -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -1.25632 0.72534 0. H -2.29134 1.32291 0. B 0. -1.45067 0. H 0. -2.64581 0. B 1.25632 0.72534 0. H 2.29134 1.32291 0. N 0. 1.40944 0. H 0. 2.41913 0. N -1.22061 -0.70472 0. H -2.09503 -1.20956 0. N 1.22061 -0.70472 0. H 2.09503 -1.20956 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.256319 0.725336 0.000000 2 1 0 -2.291342 1.322907 0.000000 3 5 0 0.000000 -1.450673 0.000000 4 1 0 0.000000 -2.645814 0.000000 5 5 0 1.256319 0.725336 0.000000 6 1 0 2.291342 1.322907 0.000000 7 7 0 0.000000 1.409444 0.000000 8 1 0 0.000000 2.419128 0.000000 9 7 0 -1.220614 -0.704722 0.000000 10 1 0 -2.095026 -1.209564 0.000000 11 7 0 1.220614 -0.704722 0.000000 12 1 0 2.095026 -1.209564 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195142 0.000000 3 B 2.512639 3.597637 0.000000 4 H 3.597637 4.582684 1.195141 0.000000 5 B 2.512638 3.597637 2.512639 3.597637 0.000000 6 H 3.597637 4.582684 3.597637 4.582684 1.195142 7 N 1.430504 2.292976 2.860117 4.055258 1.430504 8 H 2.108855 2.540069 3.869801 5.064942 2.108855 9 N 1.430504 2.292976 1.430504 2.292976 2.860116 10 H 2.108855 2.540069 2.108855 2.540069 3.869800 11 N 2.860116 4.055258 1.430504 2.292976 1.430504 12 H 3.869800 5.064942 2.108855 2.540069 2.108855 6 7 8 9 10 6 H 0.000000 7 N 2.292976 0.000000 8 H 2.540069 1.009684 0.000000 9 N 4.055258 2.441228 3.353854 0.000000 10 H 5.064942 3.353854 4.190052 1.009684 0.000000 11 N 2.292976 2.441228 3.353854 2.441228 3.353854 12 H 2.540069 3.353854 4.190052 3.353854 4.190052 11 12 11 N 0.000000 12 H 1.009684 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 5 0 1.256319 0.725336 0.000000 2 1 0 2.291342 1.322907 0.000000 3 5 0 0.000000 -1.450672 0.000000 4 1 0 0.000000 -2.645814 0.000000 5 5 0 -1.256319 0.725336 0.000000 6 1 0 -2.291342 1.322907 0.000000 7 7 0 0.000000 1.409444 0.000000 8 1 0 0.000000 2.419128 0.000000 9 7 0 1.220614 -0.704722 0.000000 10 1 0 2.095026 -1.209564 0.000000 11 7 0 -1.220614 -0.704722 0.000000 12 1 0 -2.095026 -1.209564 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2693722 5.2693722 2.6346861 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 197.7594768601 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=33473238. 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) = -242.684588028 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33413847. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.44D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 6.56D+00 6.97D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 6.62D-01 1.60D-01. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 1.72D-02 2.85D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 1.38D-04 2.14D-03. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 6.89D-07 1.45D-04. 9 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.58D-09 7.32D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.48D-12 3.51D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 6.67D-09 XBig12= 7.26D-15 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.06D-15 Solved reduced A of dimension 103 with 15 vectors. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -6.74678 -6.74677 Alpha occ. eigenvalues -- -6.74677 -0.88859 -0.83519 -0.83519 -0.55140 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43408 -0.43408 -0.43204 Alpha occ. eigenvalues -- -0.38641 -0.36137 -0.31989 -0.31989 -0.27595 Alpha occ. eigenvalues -- -0.27595 Alpha virt. eigenvalues -- 0.02425 0.02425 0.08951 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12501 0.16902 0.19644 0.19644 0.24255 Alpha virt. eigenvalues -- 0.27186 0.27186 0.28700 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42110 0.45507 0.45507 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50093 0.55315 0.55315 0.63695 0.67028 Alpha virt. eigenvalues -- 0.76393 0.76393 0.79018 0.79018 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88034 0.88505 0.88910 Alpha virt. eigenvalues -- 0.88910 1.02087 1.07214 1.07214 1.09348 Alpha virt. eigenvalues -- 1.11105 1.12888 1.20970 1.20970 1.24717 Alpha virt. eigenvalues -- 1.24717 1.30850 1.30850 1.31031 1.42174 Alpha virt. eigenvalues -- 1.42174 1.49849 1.66284 1.74487 1.74487 Alpha virt. eigenvalues -- 1.80279 1.80279 1.84809 1.84809 1.91412 Alpha virt. eigenvalues -- 1.93286 1.93286 1.98923 2.14881 2.14881 Alpha virt. eigenvalues -- 2.29931 2.32503 2.33080 2.33080 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35673 2.37704 2.37704 2.44115 Alpha virt. eigenvalues -- 2.47273 2.49609 2.49609 2.59839 2.59839 Alpha virt. eigenvalues -- 2.71142 2.71142 2.73536 2.90043 2.90043 Alpha virt. eigenvalues -- 2.90142 3.11351 3.14803 3.14803 3.15224 Alpha virt. eigenvalues -- 3.44215 3.44215 3.56590 3.62930 3.62930 Alpha virt. eigenvalues -- 4.02068 4.16641 4.16641 4.31321 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 -6.74678 -6.74677 1 1 B 1S 0.00000 0.00000 0.00001 0.57325 -0.40529 2 2S 0.00010 0.00006 0.00022 0.03277 -0.02308 3 2PX -0.00001 -0.00028 -0.00025 -0.00139 0.00054 4 2PY -0.00028 0.00032 -0.00015 -0.00080 0.00042 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00041 -0.00024 -0.00054 -0.00459 0.00487 7 3PX 0.00002 0.00022 0.00007 -0.00490 -0.00169 8 3PY 0.00022 -0.00023 0.00004 -0.00283 -0.00004 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 0.00019 0.00011 -0.00456 0.00350 11 4YY 0.00021 -0.00008 0.00021 -0.00478 0.00386 12 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 0.00419 13 4XY 0.00000 -0.00013 -0.00009 0.00022 0.00040 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00030 17 2S 0.00000 0.00000 0.00006 0.00410 0.00018 18 3PX 0.00001 0.00001 0.00002 0.00001 0.00011 19 3PY 0.00001 0.00000 0.00001 0.00001 -0.00003 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S 0.00000 0.00000 0.00001 0.57325 0.81057 22 2S 0.00000 -0.00012 0.00022 0.03277 0.04616 23 2PX 0.00048 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 -0.00017 0.00029 0.00160 0.00136 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 0.00048 -0.00054 -0.00459 -0.00975 27 3PX -0.00036 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00015 -0.00008 0.00566 -0.00296 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 -0.00018 0.00025 -0.00489 -0.00694 31 4YY 0.00000 -0.00004 0.00007 -0.00446 -0.00778 32 4ZZ 0.00000 0.00005 -0.00006 -0.00588 -0.00838 33 4XY 0.00023 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 -0.00001 0.00001 -0.00061 -0.00059 37 2S 0.00000 0.00000 0.00006 0.00410 -0.00036 38 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00017 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 0.00000 0.00001 0.57325 -0.40529 42 2S -0.00010 0.00006 0.00022 0.03277 -0.02308 43 2PX -0.00001 0.00028 0.00025 0.00139 -0.00054 44 2PY 0.00028 0.00032 -0.00015 -0.00080 0.00042 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00041 -0.00024 -0.00054 -0.00459 0.00487 47 3PX 0.00002 -0.00022 -0.00007 0.00490 0.00169 48 3PY -0.00022 -0.00023 0.00004 -0.00283 -0.00004 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00002 0.00019 0.00011 -0.00456 0.00350 51 4YY -0.00021 -0.00008 0.00021 -0.00478 0.00386 52 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 0.00419 53 4XY 0.00000 0.00013 0.00009 -0.00022 -0.00040 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.00001 0.00000 0.00001 -0.00061 0.00030 57 2S 0.00000 0.00000 0.00006 0.00410 0.00018 58 3PX 0.00001 -0.00001 -0.00002 -0.00001 -0.00011 59 3PY -0.00001 0.00000 0.00001 0.00001 -0.00003 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00028 62 2S 0.00000 0.02840 0.02017 0.00098 0.00015 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00038 0.00025 -0.00038 0.00013 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00368 0.00246 -0.00857 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-0.00007 0.00005 0.00000 0.00000 99 3PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00005 -0.00001 0.00000 0.00000 0.00000 107 3PX -0.00009 -0.00004 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.21648 97 2S 0.07937 0.07782 98 3PX 0.00000 0.00000 0.00093 99 3PY 0.00000 0.00000 0.00000 0.00068 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00004 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00017 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00004 0.00057 0.00000 0.00000 0.00000 107 3PX 0.00010 0.00127 0.00000 0.00000 0.00000 108 3PY 0.00001 0.00006 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 N 1S 2.06025 102 2S -0.02568 0.38288 103 2PX 0.00000 0.00000 0.50633 104 2PY 0.00000 0.00000 0.00000 0.53804 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.57228 106 3S -0.03114 0.30349 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.11306 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.11645 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.22454 110 4XX -0.00074 -0.00332 0.00000 0.00000 0.00000 111 4YY -0.00076 -0.00306 0.00000 0.00000 0.00000 112 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00193 0.02939 0.07212 0.02404 0.00000 117 2S -0.00033 0.00214 0.02807 0.00936 0.00000 118 3PX -0.00034 0.00403 0.00110 0.00293 0.00000 119 3PY -0.00011 0.00134 0.00293 0.00018 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00275 106 107 108 109 110 106 3S 0.41233 107 3PX 0.00000 0.09576 108 3PY 0.00000 0.00000 0.09662 109 3PZ 0.00000 0.00000 0.00000 0.32850 110 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 111 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 112 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.04688 0.05340 0.01780 0.00000 0.00190 117 2S 0.00346 0.03409 0.01136 0.00000 0.00168 118 3PX 0.00268 -0.00001 0.00071 0.00000 0.00001 119 3PY 0.00089 0.00071 0.00066 0.00000 -0.00003 120 3PZ 0.00000 0.00000 0.00000 0.00334 0.00000 111 112 113 114 115 111 4YY 0.00049 112 4ZZ 0.00010 0.00060 113 4XY 0.00000 0.00000 0.00065 114 4XZ 0.00000 0.00000 0.00000 0.00007 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 116 12 H 1S -0.00076 -0.00103 0.00213 0.00000 0.00000 117 2S -0.00051 -0.00096 0.00029 0.00000 0.00000 118 3PX -0.00007 -0.00007 0.00005 0.00000 0.00000 119 3PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 116 117 118 119 120 116 12 H 1S 0.21648 117 2S 0.07937 0.07782 118 3PX 0.00000 0.00000 0.00093 119 3PY 0.00000 0.00000 0.00000 0.00068 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 Gross orbital populations: 1 1 1 B 1S 1.99177 2 2S 0.54677 3 2PX 0.63447 4 2PY 0.61141 5 2PZ 0.25168 6 3S 0.24547 7 3PX 0.09923 8 3PY 0.05927 9 3PZ 0.16723 10 4XX 0.02597 11 4YY 0.02928 12 4ZZ -0.02133 13 4XY 0.02979 14 4XZ 0.00820 15 4YZ 0.01362 16 2 H 1S 0.52870 17 2S 0.55202 18 3PX 0.00395 19 3PY 0.00160 20 3PZ 0.00052 21 3 B 1S 1.99177 22 2S 0.54677 23 2PX 0.59988 24 2PY 0.64600 25 2PZ 0.25168 26 3S 0.24547 27 3PX 0.03929 28 3PY 0.11920 29 3PZ 0.16723 30 4XX 0.02929 31 4YY 0.02267 32 4ZZ -0.02133 33 4XY 0.03307 34 4XZ 0.01632 35 4YZ 0.00550 36 4 H 1S 0.52870 37 2S 0.55202 38 3PX 0.00042 39 3PY 0.00513 40 3PZ 0.00052 41 5 B 1S 1.99177 42 2S 0.54677 43 2PX 0.63447 44 2PY 0.61141 45 2PZ 0.25168 46 3S 0.24547 47 3PX 0.09923 48 3PY 0.05927 49 3PZ 0.16723 50 4XX 0.02597 51 4YY 0.02928 52 4ZZ -0.02133 53 4XY 0.02979 54 4XZ 0.00820 55 4YZ 0.01362 56 6 H 1S 0.52870 57 2S 0.55202 58 3PX 0.00395 59 3PY 0.00160 60 3PZ 0.00052 61 7 N 1S 1.99164 62 2S 0.77181 63 2PX 0.88753 64 2PY 0.80681 65 2PZ 0.86382 66 3S 0.79845 67 3PX 0.33524 68 3PY 0.34992 69 3PZ 0.68624 70 4XX -0.00296 71 4YY -0.00371 72 4ZZ -0.01870 73 4XY 0.00303 74 4XZ 0.00113 75 4YZ 0.00056 76 8 H 1S 0.52088 77 2S 0.20142 78 3PX 0.00600 79 3PY 0.01428 80 3PZ 0.00700 81 9 N 1S 1.99164 82 2S 0.77181 83 2PX 0.82699 84 2PY 0.86735 85 2PZ 0.86382 86 3S 0.79845 87 3PX 0.34625 88 3PY 0.33891 89 3PZ 0.68624 90 4XX -0.00543 91 4YY -0.00505 92 4ZZ -0.01870 93 4XY 0.00683 94 4XZ 0.00070 95 4YZ 0.00099 96 10 H 1S 0.52088 97 2S 0.20142 98 3PX 0.01221 99 3PY 0.00807 100 3PZ 0.00700 101 11 N 1S 1.99164 102 2S 0.77181 103 2PX 0.82699 104 2PY 0.86735 105 2PZ 0.86382 106 3S 0.79845 107 3PX 0.34625 108 3PY 0.33891 109 3PZ 0.68624 110 4XX -0.00543 111 4YY -0.00505 112 4ZZ -0.01870 113 4XY 0.00683 114 4XZ 0.00070 115 4YZ 0.00099 116 12 H 1S 0.52088 117 2S 0.20142 118 3PX 0.01221 119 3PY 0.00807 120 3PZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.477771 0.383118 -0.009012 0.002910 -0.009012 0.002910 2 H 0.383118 0.779667 0.002910 -0.000098 0.002910 -0.000098 3 B -0.009012 0.002910 3.477771 0.383118 -0.009012 0.002910 4 H 0.002910 -0.000098 0.383118 0.779667 0.002910 -0.000098 5 B -0.009012 0.002910 -0.009012 0.002910 3.477771 0.383118 6 H 0.002910 -0.000098 0.002910 -0.000098 0.383118 0.779667 7 N 0.460224 -0.037338 -0.017055 -0.000061 0.460224 -0.037338 8 H -0.030047 -0.003446 0.000833 0.000008 -0.030047 -0.003446 9 N 0.460224 -0.037338 0.460224 -0.037338 -0.017055 -0.000061 10 H -0.030047 -0.003446 -0.030047 -0.003446 0.000833 0.000008 11 N -0.017055 -0.000061 0.460224 -0.037338 0.460224 -0.037338 12 H 0.000833 0.000008 -0.030047 -0.003446 -0.030047 -0.003446 7 8 9 10 11 12 1 B 0.460224 -0.030047 0.460224 -0.030047 -0.017055 0.000833 2 H -0.037338 -0.003446 -0.037338 -0.003446 -0.000061 0.000008 3 B -0.017055 0.000833 0.460224 -0.030047 0.460224 -0.030047 4 H -0.000061 0.000008 -0.037338 -0.003446 -0.037338 -0.003446 5 B 0.460224 -0.030047 -0.017055 0.000833 0.460224 -0.030047 6 H -0.037338 -0.003446 -0.000061 0.000008 -0.037338 -0.003446 7 N 6.334692 0.356233 -0.026625 0.002241 -0.026625 0.002241 8 H 0.356233 0.455231 0.002241 -0.000107 0.002241 -0.000107 9 N -0.026625 0.002241 6.334692 0.356233 -0.026625 0.002241 10 H 0.002241 -0.000107 0.356233 0.455231 0.002241 -0.000107 11 N -0.026625 0.002241 -0.026625 0.002241 6.334692 0.356233 12 H 0.002241 -0.000107 0.002241 -0.000107 0.356233 0.455231 Mulliken charges: 1 1 B 0.307185 2 H -0.086786 3 B 0.307185 4 H -0.086786 5 B 0.307185 6 H -0.086786 7 N -0.470814 8 H 0.250415 9 N -0.470814 10 H 0.250415 11 N -0.470814 12 H 0.250415 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220399 3 B 0.220399 5 B 0.220399 7 N -0.220399 9 N -0.220399 11 N -0.220399 APT charges: 1 1 B 0.838013 2 H -0.206498 3 B 0.838007 4 H -0.206492 5 B 0.838013 6 H -0.206498 7 N -0.820549 8 H 0.188985 9 N -0.820504 10 H 0.188976 11 N -0.820504 12 H 0.188976 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.631515 3 B 0.631514 5 B 0.631515 7 N -0.631564 9 N -0.631527 11 N -0.631527 Electronic spatial extent (au): = 476.2043 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= -33.2467 YY= -33.2467 ZZ= -36.8202 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1912 YY= 1.1912 ZZ= -2.3823 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.4018 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.4018 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8491 YYYY= -303.8491 ZZZZ= -36.6026 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2830 XXZZ= -61.7484 YYZZ= -61.7484 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977594768601D+02 E-N=-9.595218595695D+02 KE= 2.403813511661D+02 Symmetry A1 KE= 1.512556250465D+02 Symmetry A2 KE= 2.950989280170D+00 Symmetry B1 KE= 8.093749740963D+01 Symmetry B2 KE= 5.237239429869D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315461 21.954820 2 (E')--O -14.315461 21.954820 3 (A1')--O -14.315458 21.954753 4 (A1')--O -6.746778 10.796645 5 (E')--O -6.746770 10.794916 6 (E')--O -6.746770 10.794916 7 (A1')--O -0.888591 1.825083 8 (E')--O -0.835190 1.979325 9 (E')--O -0.835190 1.979325 10 (A1')--O -0.551403 1.276595 11 (E')--O -0.524565 1.473355 12 (E')--O -0.524565 1.473355 13 (E')--O -0.434076 1.481480 14 (E')--O -0.434076 1.481480 15 (A2')--O -0.432040 1.596735 16 (A1')--O -0.386413 0.902724 17 (A2")--O -0.361368 1.143125 18 (E')--O -0.319891 1.188118 19 (E')--O -0.319891 1.188118 20 (E")--O -0.275951 1.475495 21 (E")--O -0.275951 1.475495 22 (E")--V 0.024248 1.053001 23 (E")--V 0.024248 1.053001 24 (A1')--V 0.089509 1.039896 25 (E')--V 0.118252 1.085519 26 (E')--V 0.118252 1.085519 27 (A2")--V 0.125009 1.392568 28 (A1')--V 0.169018 1.091883 29 (E')--V 0.196445 1.111552 30 (E')--V 0.196445 1.111552 31 (A2')--V 0.242554 0.752585 32 (E')--V 0.271865 1.069648 33 (E')--V 0.271865 1.069648 34 (A1')--V 0.287004 1.027354 35 (E')--V 0.345620 1.607817 36 (E')--V 0.345620 1.607817 37 (A2")--V 0.421098 1.588798 38 (E')--V 0.455068 1.253664 39 (E')--V 0.455068 1.253664 40 (E")--V 0.479109 1.516973 41 (E")--V 0.479109 1.516973 42 (A1')--V 0.500931 1.391885 43 (E')--V 0.553149 2.133747 44 (E')--V 0.553149 2.133747 45 (A1')--V 0.636951 3.007493 46 (A2')--V 0.670277 2.914168 47 (E')--V 0.763928 2.072561 48 (E')--V 0.763928 2.072561 49 (E")--V 0.790177 2.857657 50 (E")--V 0.790177 2.857657 51 (E')--V 0.837998 2.553053 52 (E')--V 0.837998 2.553053 53 (A1')--V 0.874195 1.927765 54 (A2")--V 0.880339 2.876477 55 (A1')--V 0.885049 2.846008 56 (E')--V 0.889101 2.602224 57 (E')--V 0.889101 2.602224 58 (A2')--V 1.020871 2.261642 59 (E')--V 1.072136 2.406811 60 (E')--V 1.072136 2.406811 61 (A1")--V 1.093480 2.039258 62 (A1')--V 1.111050 2.632734 63 (A2")--V 1.128876 2.032359 64 (E")--V 1.209700 2.101245 65 (E")--V 1.209700 2.101245 66 (E')--V 1.247173 2.313179 67 (E')--V 1.247173 2.313179 68 (E")--V 1.308496 2.291500 69 (E")--V 1.308496 2.291500 70 (A1')--V 1.310313 2.176690 71 (E')--V 1.421740 2.745688 72 (E')--V 1.421740 2.745688 73 (A1')--V 1.498489 2.514512 74 (A2')--V 1.662841 3.325521 75 (E')--V 1.744868 3.158982 76 (E')--V 1.744868 3.158982 77 (E')--V 1.802790 3.024191 78 (E')--V 1.802790 3.024191 79 (E")--V 1.848094 2.818197 80 (E")--V 1.848094 2.818197 81 (A2")--V 1.914118 2.886589 82 (E')--V 1.932864 3.311052 83 (E')--V 1.932864 3.311052 84 (A1')--V 1.989233 3.270600 85 (E")--V 2.148810 3.311358 86 (E")--V 2.148810 3.311358 87 (A2')--V 2.299308 3.603837 88 (A2")--V 2.325025 3.123899 89 (E')--V 2.330799 3.548028 90 (E')--V 2.330799 3.548028 91 (E")--V 2.347176 3.141007 92 (E")--V 2.347176 3.141007 93 (A1')--V 2.356728 3.796684 94 (E')--V 2.377038 3.712045 95 (E')--V 2.377038 3.712045 96 (A2')--V 2.441151 3.419957 97 (A1")--V 2.472729 3.627690 98 (E')--V 2.496094 3.783768 99 (E')--V 2.496094 3.783768 100 (E")--V 2.598386 3.553998 101 (E")--V 2.598386 3.553998 102 (E')--V 2.711419 4.140891 103 (E')--V 2.711419 4.140891 104 (A2")--V 2.735363 3.729521 105 (E')--V 2.900429 4.501737 106 (E')--V 2.900429 4.501737 107 (A1')--V 2.901421 4.662033 108 (A2')--V 3.113506 4.564629 109 (E')--V 3.148026 4.608543 110 (E')--V 3.148026 4.608543 111 (A1')--V 3.152244 5.005578 112 (E')--V 3.442149 5.692844 113 (E')--V 3.442149 5.692844 114 (A1')--V 3.565900 6.697024 115 (E')--V 3.629301 7.638574 116 (E')--V 3.629301 7.638574 117 (A1')--V 4.020683 7.867594 118 (E')--V 4.166407 9.795352 119 (E')--V 4.166407 9.795352 120 (A1')--V 4.313213 8.871293 Total kinetic energy from orbitals= 2.403813511661D+02 Exact polarizability: 62.438 0.000 62.437 0.000 0.000 27.638 Approx polarizability: 84.810 0.000 84.810 0.000 0.000 40.288 ******************************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 frequency and MOs Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99917 -6.65179 2 B 1 S Val( 2S) 0.62931 0.07007 3 B 1 S Ryd( 3S) 0.00092 0.77057 4 B 1 S Ryd( 4S) 0.00018 3.13985 5 B 1 px Val( 2p) 0.68988 0.19756 6 B 1 px Ryd( 3p) 0.00366 0.57873 7 B 1 py Val( 2p) 0.54933 0.19366 8 B 1 py Ryd( 3p) 0.00446 0.49240 9 B 1 pz Val( 2p) 0.37019 0.01428 10 B 1 pz Ryd( 3p) 0.00048 0.44324 11 B 1 dxy Ryd( 3d) 0.00150 2.20043 12 B 1 dxz Ryd( 3d) 0.00072 1.52589 13 B 1 dyz Ryd( 3d) 0.00102 1.56187 14 B 1 dx2y2 Ryd( 3d) 0.00177 2.08666 15 B 1 dz2 Ryd( 3d) 0.00050 1.90438 16 H 2 S Val( 1S) 1.07585 0.00993 17 H 2 S Ryd( 2S) 0.00025 0.73754 18 H 2 px Ryd( 2p) 0.00032 2.82212 19 H 2 py Ryd( 2p) 0.00011 2.54033 20 H 2 pz Ryd( 2p) 0.00001 2.22593 21 B 3 S Cor( 1S) 1.99917 -6.65179 22 B 3 S Val( 2S) 0.62931 0.07007 23 B 3 S Ryd( 3S) 0.00092 0.77057 24 B 3 S Ryd( 4S) 0.00018 3.13985 25 B 3 px Val( 2p) 0.47905 0.19171 26 B 3 px Ryd( 3p) 0.00486 0.44924 27 B 3 py Val( 2p) 0.76016 0.19952 28 B 3 py Ryd( 3p) 0.00325 0.62189 29 B 3 pz Val( 2p) 0.37019 0.01428 30 B 3 pz Ryd( 3p) 0.00048 0.44324 31 B 3 dxy Ryd( 3d) 0.00190 2.02978 32 B 3 dxz Ryd( 3d) 0.00118 1.57986 33 B 3 dyz Ryd( 3d) 0.00057 1.50790 34 B 3 dx2y2 Ryd( 3d) 0.00136 2.25731 35 B 3 dz2 Ryd( 3d) 0.00050 1.90438 36 H 4 S Val( 1S) 1.07585 0.00993 37 H 4 S Ryd( 2S) 0.00025 0.73754 38 H 4 px Ryd( 2p) 0.00001 2.39943 39 H 4 py Ryd( 2p) 0.00042 2.96302 40 H 4 pz Ryd( 2p) 0.00001 2.22593 41 B 5 S Cor( 1S) 1.99917 -6.65179 42 B 5 S Val( 2S) 0.62931 0.07007 43 B 5 S Ryd( 3S) 0.00092 0.77057 44 B 5 S Ryd( 4S) 0.00018 3.13985 45 B 5 px Val( 2p) 0.68988 0.19756 46 B 5 px Ryd( 3p) 0.00366 0.57873 47 B 5 py Val( 2p) 0.54933 0.19366 48 B 5 py Ryd( 3p) 0.00446 0.49240 49 B 5 pz Val( 2p) 0.37019 0.01428 50 B 5 pz Ryd( 3p) 0.00048 0.44324 51 B 5 dxy Ryd( 3d) 0.00150 2.20043 52 B 5 dxz Ryd( 3d) 0.00072 1.52589 53 B 5 dyz Ryd( 3d) 0.00102 1.56187 54 B 5 dx2y2 Ryd( 3d) 0.00177 2.08666 55 B 5 dz2 Ryd( 3d) 0.00050 1.90438 56 H 6 S Val( 1S) 1.07585 0.00993 57 H 6 S Ryd( 2S) 0.00025 0.73754 58 H 6 px Ryd( 2p) 0.00032 2.82212 59 H 6 py Ryd( 2p) 0.00011 2.54033 60 H 6 pz Ryd( 2p) 0.00001 2.22593 61 N 7 S Cor( 1S) 1.99943 -14.13058 62 N 7 S Val( 2S) 1.38315 -0.58957 63 N 7 S Ryd( 3S) 0.00034 1.59091 64 N 7 S Ryd( 4S) 0.00002 3.78961 65 N 7 px Val( 2p) 1.60176 -0.28169 66 N 7 px Ryd( 3p) 0.00094 1.15453 67 N 7 py Val( 2p) 1.48623 -0.22338 68 N 7 py Ryd( 3p) 0.00238 1.28118 69 N 7 pz Val( 2p) 1.62702 -0.22315 70 N 7 pz Ryd( 3p) 0.00005 0.82007 71 N 7 dxy Ryd( 3d) 0.00014 2.54185 72 N 7 dxz Ryd( 3d) 0.00004 1.98338 73 N 7 dyz Ryd( 3d) 0.00007 1.94407 74 N 7 dx2y2 Ryd( 3d) 0.00039 2.73163 75 N 7 dz2 Ryd( 3d) 0.00040 2.36155 76 H 8 S Val( 1S) 0.56570 0.16534 77 H 8 S Ryd( 2S) 0.00101 0.62894 78 H 8 px Ryd( 2p) 0.00035 2.51069 79 H 8 py Ryd( 2p) 0.00053 3.09291 80 H 8 pz Ryd( 2p) 0.00039 2.26813 81 N 9 S Cor( 1S) 1.99943 -14.13058 82 N 9 S Val( 2S) 1.38315 -0.58957 83 N 9 S Ryd( 3S) 0.00034 1.59091 84 N 9 S Ryd( 4S) 0.00002 3.78961 85 N 9 px Val( 2p) 1.51512 -0.23796 86 N 9 px Ryd( 3p) 0.00202 1.24952 87 N 9 py Val( 2p) 1.57288 -0.26711 88 N 9 py Ryd( 3p) 0.00130 1.18619 89 N 9 pz Val( 2p) 1.62702 -0.22315 90 N 9 pz Ryd( 3p) 0.00005 0.82007 91 N 9 dxy Ryd( 3d) 0.00033 2.68419 92 N 9 dxz Ryd( 3d) 0.00006 1.95390 93 N 9 dyz Ryd( 3d) 0.00005 1.97355 94 N 9 dx2y2 Ryd( 3d) 0.00021 2.58930 95 N 9 dz2 Ryd( 3d) 0.00040 2.36155 96 H 10 S Val( 1S) 0.56570 0.16534 97 H 10 S Ryd( 2S) 0.00101 0.62894 98 H 10 px Ryd( 2p) 0.00049 2.94736 99 H 10 py Ryd( 2p) 0.00040 2.65625 100 H 10 pz Ryd( 2p) 0.00039 2.26813 101 N 11 S Cor( 1S) 1.99943 -14.13058 102 N 11 S Val( 2S) 1.38315 -0.58957 103 N 11 S Ryd( 3S) 0.00034 1.59091 104 N 11 S Ryd( 4S) 0.00002 3.78961 105 N 11 px Val( 2p) 1.51512 -0.23796 106 N 11 px Ryd( 3p) 0.00202 1.24952 107 N 11 py Val( 2p) 1.57288 -0.26711 108 N 11 py Ryd( 3p) 0.00130 1.18619 109 N 11 pz Val( 2p) 1.62702 -0.22315 110 N 11 pz Ryd( 3p) 0.00005 0.82007 111 N 11 dxy Ryd( 3d) 0.00033 2.68419 112 N 11 dxz Ryd( 3d) 0.00006 1.95390 113 N 11 dyz Ryd( 3d) 0.00005 1.97355 114 N 11 dx2y2 Ryd( 3d) 0.00021 2.58930 115 N 11 dz2 Ryd( 3d) 0.00040 2.36155 116 H 12 S Val( 1S) 0.56570 0.16534 117 H 12 S Ryd( 2S) 0.00101 0.62894 118 H 12 px Ryd( 2p) 0.00049 2.94736 119 H 12 py Ryd( 2p) 0.00040 2.65625 120 H 12 pz Ryd( 2p) 0.00039 2.26813 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.74691 1.99917 2.23871 0.01521 4.25309 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 B 3 0.74691 1.99917 2.23871 0.01521 4.25309 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 B 5 0.74691 1.99917 2.23871 0.01521 4.25309 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 N 7 -1.10238 1.99943 6.09817 0.00478 8.10238 H 8 0.43201 0.00000 0.56570 0.00228 0.56799 N 9 -1.10238 1.99943 6.09817 0.00478 8.10238 H 10 0.43201 0.00000 0.56570 0.00228 0.56799 N 11 -1.10238 1.99943 6.09817 0.00478 8.10238 H 12 0.43201 0.00000 0.56570 0.00228 0.56799 ======================================================================= * Total * 0.00000 11.99579 29.93530 0.06891 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93530 ( 99.7843% of 30) Natural Minimal Basis 41.93109 ( 99.8359% of 42) Natural Rydberg Basis 0.06891 ( 0.1641% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 2 1S( 1.08) B 3 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 4 1S( 1.08) B 5 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.72) H 8 1S( 0.57) N 9 [core]2S( 1.38)2p( 4.72) H 10 1S( 0.57) N 11 [core]2S( 1.38)2p( 4.72) H 12 1S( 0.57) 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 40.69804 1.30196 6 12 0 3 3 3 0.03 2(2) 1.90 40.69804 1.30196 6 12 0 3 3 3 0.03 3(1) 1.80 41.27955 0.72045 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28376 ( 97.613% of 30) ================== ============================ Total Lewis 41.27955 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67718 ( 1.612% of 42) Rydberg non-Lewis 0.04327 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72045 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98669) BD ( 1) B 1 - H 2 ( 45.97%) 0.6780* B 1 s( 37.46%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 0.6841 -0.0233 0.3950 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 2. (1.98437) BD ( 1) B 1 - N 7 ( 23.53%) 0.4851* B 1 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7259 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 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 3. (1.82089) BD ( 2) B 1 - N 7 ( 11.79%) 0.3433* B 1 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 -0.0314 0.0000 -0.0573 0.0220 0.0000 0.0000 ( 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 4. (1.98437) BD ( 1) B 1 - N 9 ( 23.53%) 0.4851* B 1 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.0224 0.0360 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0609 0.0137 0.7813 -0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 5. (1.98669) BD ( 1) B 3 - H 4 ( 45.97%) 0.6780* B 3 s( 37.46%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 0.0000 0.0000 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 6. (1.98437) BD ( 1) B 3 - N 9 ( 23.53%) 0.4851* B 3 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.7036 -0.0572 -0.4320 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6462 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 7. (1.82089) BD ( 2) B 3 - N 9 ( 11.79%) 0.3433* B 3 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 -0.0314 0.0000 0.0477 0.0387 0.0000 0.0000 ( 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 -0.0043 0.0019 0.0000 0.0000 8. (1.98437) BD ( 1) B 3 - N 11 ( 23.53%) 0.4851* B 3 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7036 -0.0572 0.4320 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 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 0.6462 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 9. (1.98669) BD ( 1) B 5 - H 6 ( 45.97%) 0.6780* B 5 s( 37.46%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 -0.6841 0.0233 0.3950 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 10. (1.98437) BD ( 1) B 5 - N 7 ( 23.53%) 0.4851* B 5 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.7259 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 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 11. (1.98437) BD ( 1) B 5 - N 11 ( 23.53%) 0.4851* B 5 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0224 -0.0360 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0448 -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 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 12. (1.82089) BD ( 2) B 5 - N 11 ( 11.79%) 0.3433* B 5 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 -0.0314 0.0000 0.0096 -0.0607 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 0.0038 0.0027 0.0000 0.0000 13. (1.98494) BD ( 1) N 7 - H 8 ( 71.92%) 0.8481* N 7 s( 22.83%)p 3.38( 77.14%)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 ( 28.08%) 0.5299* H 8 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 14. (1.98494) BD ( 1) N 9 - H 10 ( 71.92%) 0.8481* N 9 s( 22.83%)p 3.38( 77.14%)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 ( 28.08%) 0.5299* H 10 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 15. (1.98494) BD ( 1) N 11 - H 12 ( 71.92%) 0.8481* N 11 s( 22.83%)p 3.38( 77.14%)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 ( 28.08%) 0.5299* H 12 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 16. (1.99917) CR ( 1) B 1 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 3 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 18. (1.99917) CR ( 1) B 5 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 19. (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 20. (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 21. (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 22. (0.00332) RY*( 1) B 1 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0053 0.0133 0.0300 -0.0350 -0.7743 -0.0202 -0.4470 0.0000 0.0000 0.3830 0.0000 0.0000 0.2211 -0.0480 23. (0.00273) RY*( 2) B 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0116 0.0000 24. (0.00202) RY*( 3) B 1 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 25. (0.00072) RY*( 4) B 1 s( 86.72%)p 0.03( 3.03%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0055 -0.0258 0.1484 -0.0149 0.0857 0.0000 0.0000 0.2761 0.0000 0.0000 0.1594 0.0305 26. (0.00042) RY*( 5) B 1 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 -0.0157 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 27. (0.00021) RY*( 6) B 1 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.43%) 0.0000 -0.0031 0.1350 0.9215 0.0067 -0.1171 0.0039 -0.0676 0.0000 0.0000 -0.2926 0.0000 0.0000 -0.1689 0.0137 28. (0.00012) RY*( 7) B 1 s( 0.00%)p 1.00( 63.26%)d 0.58( 36.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7953 0.0000 -0.5155 -0.3189 0.0000 0.0000 29. (0.00000) RY*( 8) B 1 s( 26.28%)p 0.57( 15.00%)d 2.23( 58.72%) 30. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 36.87%)d 1.71( 63.13%) 31. (0.00001) RY*(10) B 1 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 32. (0.00025) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0303 0.0175 0.0000 33. (0.00001) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 34. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 35. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 36. (0.00332) RY*( 1) B 3 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0053 0.0133 0.0300 0.0000 0.0000 0.0404 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -0.0480 37. (0.00273) RY*( 2) B 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0819 0.9966 0.0000 0.0000 0.0000 0.0000 0.0134 0.0000 0.0000 0.0000 0.0000 38. (0.00202) RY*( 3) B 3 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 39. (0.00072) RY*( 4) B 3 s( 86.72%)p 0.03( 3.03%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0055 0.0000 0.0000 0.0297 -0.1714 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3188 0.0305 40. (0.00042) RY*( 5) B 3 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0576 -0.0181 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 41. (0.00021) RY*( 6) B 3 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.43%) 0.0000 -0.0031 0.1350 0.9215 0.0000 0.0000 -0.0077 0.1352 0.0000 0.0000 0.0000 0.0000 0.0000 0.3379 0.0137 42. (0.00012) RY*( 7) B 3 s( 0.00%)p 1.00( 63.26%)d 0.58( 36.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7953 0.0000 -0.0184 0.6059 0.0000 0.0000 43. (0.00000) RY*( 8) B 3 s( 0.00%)p 1.00( 36.87%)d 1.71( 63.13%) 44. (0.00000) RY*( 9) B 3 s( 26.29%)p 0.57( 14.96%)d 2.23( 58.75%) 45. (0.00001) RY*(10) B 3 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 46. (0.00025) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0350 0.0000 47. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00001) RY*( 3) H 4 s( 0.16%)p99.99( 99.84%) 49. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 50. (0.00332) RY*( 1) B 5 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0053 0.0133 0.0300 0.0350 0.7743 -0.0202 -0.4470 0.0000 0.0000 -0.3830 0.0000 0.0000 0.2211 -0.0480 51. (0.00273) RY*( 2) B 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0067 0.0000 0.0000 0.0116 0.0000 52. (0.00202) RY*( 3) B 5 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 53. (0.00072) RY*( 4) B 5 s( 86.72%)p 0.03( 3.03%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0055 0.0258 -0.1484 -0.0149 0.0857 0.0000 0.0000 -0.2761 0.0000 0.0000 0.1594 0.0305 54. (0.00042) RY*( 5) B 5 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 -0.0157 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 55. (0.00021) RY*( 6) B 5 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.43%) 0.0000 -0.0031 0.1350 0.9215 -0.0067 0.1171 0.0039 -0.0676 0.0000 0.0000 0.2926 0.0000 0.0000 -0.1689 0.0137 56. (0.00012) RY*( 7) B 5 s( 0.00%)p 1.00( 63.26%)d 0.58( 36.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7953 0.0000 0.5339 -0.2870 0.0000 0.0000 57. (0.00000) RY*( 8) B 5 s( 26.28%)p 0.57( 15.00%)d 2.23( 58.72%) 58. (0.00000) RY*( 9) B 5 s( 0.00%)p 1.00( 36.87%)d 1.71( 63.13%) 59. (0.00001) RY*(10) B 5 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 60. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0303 0.0175 0.0000 61. (0.00001) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) 62. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 63. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 64. (0.00156) RY*( 1) N 7 s( 0.71%)p99.99( 92.49%)d 9.56( 6.80%) 0.0000 -0.0249 0.0785 -0.0183 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 -0.0002 65. (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 66. (0.00010) RY*( 3) N 7 s( 81.19%)p 0.00( 0.12%)d 0.23( 18.69%) 0.0000 -0.0044 0.8803 0.1925 0.0000 0.0000 0.0051 0.0343 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3787 -0.2084 67. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.04%)d 0.72( 41.96%) 68. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 70. (0.00002) RY*( 7) N 7 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 71. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.96%)d 1.38( 58.04%) 72. (0.00001) RY*( 9) N 7 s( 13.20%)p 0.55( 7.21%)d 6.03( 79.59%) 73. (0.00001) RY*(10) N 7 s( 5.31%)p 0.01( 0.04%)d17.84( 94.66%) 74. (0.00102) RY*( 1) H 8 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 0.0000 75. (0.00039) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 76. (0.00035) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 77. (0.00001) RY*( 4) H 8 s( 1.52%)p64.93( 98.48%) 78. (0.00156) RY*( 1) N 9 s( 0.71%)p99.99( 92.49%)d 9.56( 6.80%) 0.0000 -0.0249 0.0785 -0.0183 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2258 0.0000 0.0000 -0.1304 -0.0002 79. (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 80. (0.00010) RY*( 3) N 9 s( 81.19%)p 0.00( 0.12%)d 0.23( 18.69%) 0.0000 -0.0044 0.8803 0.1925 0.0044 0.0297 -0.0025 -0.0172 0.0000 0.0000 -0.3280 0.0000 0.0000 0.1893 -0.2084 81. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.04%)d 0.72( 41.96%) 82. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 83. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 84. (0.00002) RY*( 7) N 9 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 85. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.96%)d 1.38( 58.04%) 86. (0.00001) RY*( 9) N 9 s( 13.24%)p 0.55( 7.22%)d 6.01( 79.54%) 87. (0.00001) RY*(10) N 9 s( 5.25%)p 0.01( 0.03%)d18.03( 94.71%) 88. (0.00102) RY*( 1) H 10 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1035 -0.0598 0.0000 89. (0.00039) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 90. (0.00035) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 91. (0.00001) RY*( 4) H 10 s( 1.52%)p64.93( 98.48%) 92. (0.00156) RY*( 1) N 11 s( 0.71%)p99.99( 92.49%)d 9.56( 6.80%) 0.0000 -0.0249 0.0785 -0.0183 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2258 0.0000 0.0000 -0.1304 -0.0002 93. (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 94. (0.00010) RY*( 3) N 11 s( 81.19%)p 0.00( 0.12%)d 0.23( 18.69%) 0.0000 -0.0044 0.8803 0.1925 -0.0044 -0.0297 -0.0025 -0.0172 0.0000 0.0000 0.3280 0.0000 0.0000 0.1893 -0.2084 95. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.04%)d 0.72( 41.96%) 96. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 97. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 98. (0.00002) RY*( 7) N 11 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 99. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.96%)d 1.38( 58.04%) 100. (0.00001) RY*( 9) N 11 s( 13.24%)p 0.55( 7.22%)d 6.01( 79.54%) 101. (0.00001) RY*(10) N 11 s( 5.25%)p 0.01( 0.03%)d18.03( 94.71%) 102. (0.00102) RY*( 1) H 12 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1035 -0.0598 0.0000 103. (0.00039) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 104. (0.00035) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 105. (0.00001) RY*( 4) H 12 s( 1.52%)p64.93( 98.48%) 106. (0.00615) BD*( 1) B 1 - H 2 ( 54.03%) 0.7351* B 1 s( 37.46%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 0.6841 -0.0233 0.3950 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 107. (0.01540) BD*( 1) B 1 - N 7 ( 76.47%) 0.8745* B 1 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7259 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 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 108. (0.17643) BD*( 2) B 1 - N 7 ( 88.21%) 0.9392* B 1 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 -0.0314 0.0000 -0.0573 0.0220 0.0000 0.0000 ( 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 109. (0.01540) BD*( 1) B 1 - N 9 ( 76.47%) 0.8745* B 1 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.0224 0.0360 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 23.53%) -0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0609 0.0137 0.7813 -0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 110. (0.00615) BD*( 1) B 3 - H 4 ( 54.03%) 0.7351* B 3 s( 37.46%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 0.0000 0.0000 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 45.97%) -0.6780* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 111. (0.01540) BD*( 1) B 3 - N 9 ( 76.47%) 0.8745* B 3 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.7036 -0.0572 -0.4320 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 23.53%) -0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6462 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 112. (0.17643) BD*( 2) B 3 - N 9 ( 88.21%) 0.9392* B 3 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 -0.0314 0.0000 0.0477 0.0387 0.0000 0.0000 ( 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 -0.0043 0.0019 0.0000 0.0000 113. (0.01540) BD*( 1) B 3 - N 11 ( 76.47%) 0.8745* B 3 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7036 -0.0572 0.4320 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 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 0.6462 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 114. (0.00615) BD*( 1) B 5 - H 6 ( 54.03%) 0.7351* B 5 s( 37.46%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 -0.6841 0.0233 0.3950 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 115. (0.01540) BD*( 1) B 5 - N 7 ( 76.47%) 0.8745* B 5 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.7259 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 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 116. (0.01540) BD*( 1) B 5 - N 11 ( 76.47%) 0.8745* B 5 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0224 -0.0360 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0448 -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 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 117. (0.17643) BD*( 2) B 5 - N 11 ( 88.21%) 0.9392* B 5 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 -0.0314 0.0000 0.0096 -0.0607 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 0.0038 0.0027 0.0000 0.0000 118. (0.01234) BD*( 1) N 7 - H 8 ( 28.08%) 0.5299* N 7 s( 22.83%)p 3.38( 77.14%)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 ( 71.92%) -0.8481* H 8 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 0.0295 0.0000 119. (0.01234) BD*( 1) N 9 - H 10 ( 28.08%) 0.5299* N 9 s( 22.83%)p 3.38( 77.14%)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 ( 71.92%) -0.8481* H 10 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0256 -0.0148 0.0000 120. (0.01234) BD*( 1) N 11 - H 12 ( 28.08%) 0.5299* N 11 s( 22.83%)p 3.38( 77.14%)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 ( 71.92%) -0.8481* H 12 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0256 0.0148 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 ======================================================================================== 2. BD ( 1) B 1 - N 7 90.0 151.4 90.0 149.1 2.3 90.0 335.5 4.1 3. BD ( 2) B 1 - N 7 90.0 151.4 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) B 1 - N 9 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 6. BD ( 1) B 3 - N 9 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 7. BD ( 2) B 3 - N 9 90.0 31.4 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) B 3 - N 11 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 10. BD ( 1) B 5 - N 7 90.0 28.6 90.0 30.9 2.3 90.0 204.5 4.1 11. BD ( 1) B 5 - N 11 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 12. BD ( 2) B 5 - N 11 90.0 271.4 0.0 0.0 90.0 0.0 0.0 90.0 108. BD*( 2) B 1 - N 7 90.0 151.4 0.0 0.0 90.0 0.0 0.0 90.0 112. BD*( 2) B 3 - N 9 90.0 31.4 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 5 - N 11 90.0 271.4 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) B 1 - H 2 / 64. RY*( 1) N 7 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 / 78. RY*( 1) N 9 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 /111. BD*( 1) B 3 - N 9 3.39 0.91 0.050 1. BD ( 1) B 1 - H 2 /115. BD*( 1) B 5 - N 7 3.39 0.91 0.050 2. BD ( 1) B 1 - N 7 / 51. RY*( 2) B 5 1.29 1.12 0.034 2. BD ( 1) B 1 - N 7 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 2. BD ( 1) B 1 - N 7 /115. BD*( 1) B 5 - N 7 5.01 1.19 0.069 2. BD ( 1) B 1 - N 7 /116. BD*( 1) B 5 - N 11 0.63 1.19 0.025 2. BD ( 1) B 1 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 2. BD ( 1) B 1 - N 7 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 3. BD ( 2) B 1 - N 7 / 52. RY*( 3) B 5 0.95 1.85 0.039 3. BD ( 2) B 1 - N 7 / 56. RY*( 7) B 5 1.18 1.08 0.033 3. BD ( 2) B 1 - N 7 / 75. RY*( 2) H 8 0.74 2.54 0.040 3. BD ( 2) B 1 - N 7 /108. BD*( 2) B 1 - N 7 0.72 0.33 0.014 3. BD ( 2) B 1 - N 7 /117. BD*( 2) B 5 - N 11 37.58 0.33 0.100 4. BD ( 1) B 1 - N 9 / 37. RY*( 2) B 3 1.29 1.12 0.034 4. BD ( 1) B 1 - N 9 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 4. BD ( 1) B 1 - N 9 /111. BD*( 1) B 3 - N 9 5.01 1.19 0.069 4. BD ( 1) B 1 - N 9 /113. BD*( 1) B 3 - N 11 0.63 1.19 0.025 4. BD ( 1) B 1 - N 9 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 4. BD ( 1) B 1 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 5. BD ( 1) B 3 - H 4 / 78. RY*( 1) N 9 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 / 92. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 /109. BD*( 1) B 1 - N 9 3.39 0.91 0.050 5. BD ( 1) B 3 - H 4 /116. BD*( 1) B 5 - N 11 3.39 0.91 0.050 6. BD ( 1) B 3 - N 9 / 23. RY*( 2) B 1 1.29 1.12 0.034 6. BD ( 1) B 3 - N 9 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 6. BD ( 1) B 3 - N 9 /107. BD*( 1) B 1 - N 7 0.63 1.19 0.025 6. BD ( 1) B 3 - N 9 /109. BD*( 1) B 1 - N 9 5.01 1.19 0.069 6. BD ( 1) B 3 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 6. BD ( 1) B 3 - N 9 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 7. BD ( 2) B 3 - N 9 / 24. RY*( 3) B 1 0.95 1.85 0.039 7. BD ( 2) B 3 - N 9 / 28. RY*( 7) B 1 1.18 1.08 0.033 7. BD ( 2) B 3 - N 9 / 89. RY*( 2) H 10 0.74 2.54 0.040 7. BD ( 2) B 3 - N 9 /108. BD*( 2) B 1 - N 7 37.58 0.33 0.100 7. BD ( 2) B 3 - N 9 /112. BD*( 2) B 3 - N 9 0.72 0.33 0.014 8. BD ( 1) B 3 - N 11 / 51. RY*( 2) B 5 1.29 1.12 0.034 8. BD ( 1) B 3 - N 11 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 8. BD ( 1) B 3 - N 11 /115. BD*( 1) B 5 - N 7 0.63 1.19 0.025 8. BD ( 1) B 3 - N 11 /116. BD*( 1) B 5 - N 11 5.01 1.19 0.069 8. BD ( 1) B 3 - N 11 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 8. BD ( 1) B 3 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 9. BD ( 1) B 5 - H 6 / 64. RY*( 1) N 7 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 / 92. RY*( 1) N 11 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 /107. BD*( 1) B 1 - N 7 3.39 0.91 0.050 9. BD ( 1) B 5 - H 6 /113. BD*( 1) B 3 - N 11 3.39 0.91 0.050 10. BD ( 1) B 5 - N 7 / 23. RY*( 2) B 1 1.29 1.12 0.034 10. BD ( 1) B 5 - N 7 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 10. BD ( 1) B 5 - N 7 /107. BD*( 1) B 1 - N 7 5.01 1.19 0.069 10. BD ( 1) B 5 - N 7 /109. BD*( 1) B 1 - N 9 0.63 1.19 0.025 10. BD ( 1) B 5 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 10. BD ( 1) B 5 - N 7 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 11. BD ( 1) B 5 - N 11 / 37. RY*( 2) B 3 1.29 1.12 0.034 11. BD ( 1) B 5 - N 11 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 11. BD ( 1) B 5 - N 11 /111. BD*( 1) B 3 - N 9 0.63 1.19 0.025 11. BD ( 1) B 5 - N 11 /113. BD*( 1) B 3 - N 11 5.01 1.19 0.069 11. BD ( 1) B 5 - N 11 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 11. BD ( 1) B 5 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 12. BD ( 2) B 5 - N 11 / 38. RY*( 3) B 3 0.95 1.85 0.039 12. BD ( 2) B 5 - N 11 / 42. RY*( 7) B 3 1.18 1.08 0.033 12. BD ( 2) B 5 - N 11 /103. RY*( 2) H 12 0.74 2.54 0.040 12. BD ( 2) B 5 - N 11 /112. BD*( 2) B 3 - N 9 37.58 0.33 0.100 12. BD ( 2) B 5 - N 11 /117. BD*( 2) B 5 - N 11 0.72 0.33 0.014 13. BD ( 1) N 7 - H 8 / 22. RY*( 1) B 1 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 / 50. RY*( 1) B 5 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 /107. BD*( 1) B 1 - N 7 1.13 1.12 0.032 13. BD ( 1) N 7 - H 8 /109. BD*( 1) B 1 - N 9 1.83 1.12 0.040 13. BD ( 1) N 7 - H 8 /115. BD*( 1) B 5 - N 7 1.13 1.12 0.032 13. BD ( 1) N 7 - H 8 /116. BD*( 1) B 5 - N 11 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 / 22. RY*( 1) B 1 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 / 36. RY*( 1) B 3 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 /107. BD*( 1) B 1 - N 7 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 /109. BD*( 1) B 1 - N 9 1.13 1.12 0.032 14. BD ( 1) N 9 - H 10 /111. BD*( 1) B 3 - N 9 1.13 1.12 0.032 14. BD ( 1) N 9 - H 10 /113. BD*( 1) B 3 - N 11 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 / 36. RY*( 1) B 3 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 / 50. RY*( 1) B 5 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 /111. BD*( 1) B 3 - N 9 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /113. BD*( 1) B 3 - N 11 1.13 1.12 0.032 15. BD ( 1) N 11 - H 12 /115. BD*( 1) B 5 - N 7 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /116. BD*( 1) B 5 - N 11 1.13 1.12 0.032 16. CR ( 1) B 1 /111. BD*( 1) B 3 - N 9 2.03 7.16 0.108 16. CR ( 1) B 1 /115. BD*( 1) B 5 - N 7 2.03 7.16 0.108 16. CR ( 1) B 1 /118. BD*( 1) N 7 - H 8 0.95 7.14 0.074 16. CR ( 1) B 1 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 17. CR ( 1) B 3 /109. BD*( 1) B 1 - N 9 2.03 7.16 0.108 17. CR ( 1) B 3 /116. BD*( 1) B 5 - N 11 2.03 7.16 0.108 17. CR ( 1) B 3 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 17. CR ( 1) B 3 /120. BD*( 1) N 11 - H 12 0.95 7.14 0.074 18. CR ( 1) B 5 /107. BD*( 1) B 1 - N 7 2.03 7.16 0.108 18. CR ( 1) B 5 /113. BD*( 1) B 3 - N 11 2.03 7.16 0.108 18. CR ( 1) B 5 /118. BD*( 1) N 7 - H 8 0.95 7.14 0.074 18. CR ( 1) B 5 /120. BD*( 1) N 11 - H 12 0.95 7.14 0.074 19. CR ( 1) N 7 / 23. RY*( 2) B 1 1.82 14.56 0.145 19. CR ( 1) N 7 / 51. RY*( 2) B 5 1.82 14.56 0.145 19. CR ( 1) N 7 /107. BD*( 1) B 1 - N 7 0.75 14.64 0.094 19. CR ( 1) N 7 /115. BD*( 1) B 5 - N 7 0.75 14.64 0.094 20. CR ( 1) N 9 / 23. RY*( 2) B 1 1.82 14.56 0.145 20. CR ( 1) N 9 / 37. RY*( 2) B 3 1.82 14.56 0.145 20. CR ( 1) N 9 /109. BD*( 1) B 1 - N 9 0.75 14.64 0.094 20. CR ( 1) N 9 /111. BD*( 1) B 3 - N 9 0.75 14.64 0.094 21. CR ( 1) N 11 / 37. RY*( 2) B 3 1.82 14.56 0.145 21. CR ( 1) N 11 / 51. RY*( 2) B 5 1.82 14.56 0.145 21. CR ( 1) N 11 /113. BD*( 1) B 3 - N 11 0.75 14.64 0.094 21. CR ( 1) N 11 /116. BD*( 1) B 5 - N 11 0.75 14.64 0.094 108. BD*( 2) B 1 - N 7 / 24. RY*( 3) B 1 0.52 1.51 0.084 108. BD*( 2) B 1 - N 7 / 28. RY*( 7) B 1 1.60 0.75 0.104 112. BD*( 2) B 3 - N 9 / 38. RY*( 3) B 3 0.52 1.51 0.084 112. BD*( 2) B 3 - N 9 / 42. RY*( 7) B 3 1.60 0.75 0.104 117. BD*( 2) B 5 - N 11 / 52. RY*( 3) B 5 0.52 1.51 0.084 117. BD*( 2) B 5 - N 11 / 56. RY*( 7) B 5 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) B 1 - H 2 1.98669 -0.40384 111(v),115(v),64(v),78(v) 2. BD ( 1) B 1 - N 7 1.98437 -0.68880 115(g),119(v),118(g),114(v) 51(v),116(v) 3. BD ( 2) B 1 - N 7 1.82089 -0.27143 117(v),56(v),52(v),75(v) 108(g) 4. BD ( 1) B 1 - N 9 1.98437 -0.68880 111(g),118(v),119(g),110(v) 37(v),113(v) 5. BD ( 1) B 3 - H 4 1.98669 -0.40384 109(v),116(v),78(v),92(v) 6. BD ( 1) B 3 - N 9 1.98437 -0.68880 109(g),120(v),119(g),106(v) 23(v),107(v) 7. BD ( 2) B 3 - N 9 1.82089 -0.27143 108(v),28(v),24(v),89(v) 112(g) 8. BD ( 1) B 3 - N 11 1.98437 -0.68880 116(g),119(v),120(g),114(v) 51(v),115(v) 9. BD ( 1) B 5 - H 6 1.98669 -0.40384 107(v),113(v),64(v),92(v) 10. BD ( 1) B 5 - N 7 1.98437 -0.68880 107(g),120(v),118(g),106(v) 23(v),109(v) 11. BD ( 1) B 5 - N 11 1.98437 -0.68880 113(g),118(v),120(g),110(v) 37(v),111(v) 12. BD ( 2) B 5 - N 11 1.82089 -0.27143 112(v),42(v),38(v),103(v) 117(g) 13. BD ( 1) N 7 - H 8 1.98494 -0.61488 109(v),116(v),107(g),115(g) 22(v),50(v) 14. BD ( 1) N 9 - H 10 1.98494 -0.61488 107(v),113(v),109(g),111(g) 22(v),36(v) 15. BD ( 1) N 11 - H 12 1.98494 -0.61488 111(v),115(v),113(g),116(g) 36(v),50(v) 16. CR ( 1) B 1 1.99917 -6.65242 111(v),115(v),118(v),119(v) 17. CR ( 1) B 3 1.99917 -6.65242 109(v),116(v),119(v),120(v) 18. CR ( 1) B 5 1.99917 -6.65242 107(v),113(v),118(v),120(v) 19. CR ( 1) N 7 1.99943 -14.13092 23(v),51(v),107(g),115(g) 20. CR ( 1) N 9 1.99943 -14.13092 23(v),37(v),109(g),111(g) 21. CR ( 1) N 11 1.99943 -14.13092 37(v),51(v),113(g),116(g) 22. RY*( 1) B 1 0.00332 0.91867 23. RY*( 2) B 1 0.00273 0.42621 24. RY*( 3) B 1 0.00202 1.57586 25. RY*( 4) B 1 0.00072 0.92323 26. RY*( 5) B 1 0.00042 2.00911 27. RY*( 6) B 1 0.00021 2.78009 28. RY*( 7) B 1 0.00012 0.81038 29. RY*( 8) B 1 0.00000 2.16642 30. RY*( 9) B 1 0.00000 1.14418 31. RY*( 10) B 1 0.00001 1.89131 32. RY*( 1) H 2 0.00025 0.73520 33. RY*( 2) H 2 0.00001 2.82195 34. RY*( 3) H 2 0.00001 2.54015 35. RY*( 4) H 2 0.00001 2.22593 36. RY*( 1) B 3 0.00332 0.91867 37. RY*( 2) B 3 0.00273 0.42621 38. RY*( 3) B 3 0.00202 1.57586 39. RY*( 4) B 3 0.00072 0.92323 40. RY*( 5) B 3 0.00042 2.00911 41. RY*( 6) B 3 0.00021 2.78009 42. RY*( 7) B 3 0.00012 0.81038 43. RY*( 8) B 3 0.00000 1.14418 44. RY*( 9) B 3 0.00000 2.16878 45. RY*( 10) B 3 0.00001 1.88895 46. RY*( 1) H 4 0.00025 0.73520 47. RY*( 2) H 4 0.00001 2.39943 48. RY*( 3) H 4 0.00001 2.96267 49. RY*( 4) H 4 0.00001 2.22593 50. RY*( 1) B 5 0.00332 0.91867 51. RY*( 2) B 5 0.00273 0.42621 52. RY*( 3) B 5 0.00202 1.57586 53. RY*( 4) B 5 0.00072 0.92323 54. RY*( 5) B 5 0.00042 2.00911 55. RY*( 6) B 5 0.00021 2.78009 56. RY*( 7) B 5 0.00012 0.81038 57. RY*( 8) B 5 0.00000 2.16642 58. RY*( 9) B 5 0.00000 1.14418 59. RY*( 10) B 5 0.00001 1.89131 60. RY*( 1) H 6 0.00025 0.73520 61. RY*( 2) H 6 0.00001 2.82195 62. RY*( 3) H 6 0.00001 2.54015 63. RY*( 4) H 6 0.00001 2.22593 64. RY*( 1) N 7 0.00156 1.47240 65. RY*( 2) N 7 0.00095 1.19037 66. RY*( 3) N 7 0.00010 2.12612 67. RY*( 4) N 7 0.00009 1.25344 68. RY*( 5) N 7 0.00004 1.98334 69. RY*( 6) N 7 0.00003 2.50522 70. RY*( 7) N 7 0.00002 3.43893 71. RY*( 8) N 7 0.00000 1.51064 72. RY*( 9) N 7 0.00001 2.49544 73. RY*( 10) N 7 0.00001 2.22125 74. RY*( 1) H 8 0.00102 0.69906 75. RY*( 2) H 8 0.00039 2.26813 76. RY*( 3) H 8 0.00035 2.51069 77. RY*( 4) H 8 0.00001 3.01253 78. RY*( 1) N 9 0.00156 1.47240 79. RY*( 2) N 9 0.00095 1.19037 80. RY*( 3) N 9 0.00010 2.12612 81. RY*( 4) N 9 0.00009 1.25344 82. RY*( 5) N 9 0.00004 1.98334 83. RY*( 6) N 9 0.00003 2.50522 84. RY*( 7) N 9 0.00002 3.44235 85. RY*( 8) N 9 0.00000 1.51064 86. RY*( 9) N 9 0.00001 2.49081 87. RY*( 10) N 9 0.00001 2.22245 88. RY*( 1) H 10 0.00102 0.69906 89. RY*( 2) H 10 0.00039 2.26813 90. RY*( 3) H 10 0.00035 2.51069 91. RY*( 4) H 10 0.00001 3.01253 92. RY*( 1) N 11 0.00156 1.47240 93. RY*( 2) N 11 0.00095 1.19037 94. RY*( 3) N 11 0.00010 2.12612 95. RY*( 4) N 11 0.00009 1.25344 96. RY*( 5) N 11 0.00004 1.98334 97. RY*( 6) N 11 0.00003 2.50522 98. RY*( 7) N 11 0.00002 3.44235 99. RY*( 8) N 11 0.00000 1.51064 100. RY*( 9) N 11 0.00001 2.49081 101. RY*( 10) N 11 0.00001 2.22245 102. RY*( 1) H 12 0.00102 0.69906 103. RY*( 2) H 12 0.00039 2.26813 104. RY*( 3) H 12 0.00035 2.51069 105. RY*( 4) H 12 0.00001 3.01253 106. BD*( 1) B 1 - H 2 0.00615 0.50948 107. BD*( 1) B 1 - N 7 0.01540 0.50537 108. BD*( 2) B 1 - N 7 0.17643 0.06326 117(v),112(v),28(g),24(g) 109. BD*( 1) B 1 - N 9 0.01540 0.50537 110. BD*( 1) B 3 - H 4 0.00615 0.50948 111. BD*( 1) B 3 - N 9 0.01540 0.50537 112. BD*( 2) B 3 - N 9 0.17643 0.06326 117(v),108(v),42(g),38(g) 113. BD*( 1) B 3 - N 11 0.01540 0.50537 114. BD*( 1) B 5 - H 6 0.00615 0.50948 115. BD*( 1) B 5 - N 7 0.01540 0.50537 116. BD*( 1) B 5 - N 11 0.01540 0.50537 117. BD*( 2) B 5 - N 11 0.17643 0.06326 112(v),108(v),56(g),52(g) 118. BD*( 1) N 7 - H 8 0.01234 0.49148 119. BD*( 1) N 9 - H 10 0.01234 0.49148 120. BD*( 1) N 11 - H 12 0.01234 0.49148 ------------------------------- Total Lewis 41.27955 ( 98.2846%) Valence non-Lewis 0.67718 ( 1.6123%) Rydberg non-Lewis 0.04327 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.7286 -10.4463 -10.2311 -0.0104 -0.0093 0.0981 Low frequencies --- 289.0927 289.1014 403.7381 Diagonal vibrational polarizability: 7.3611699 7.3601130 14.2011888 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E" E" A2" Frequencies -- 289.0927 289.1013 403.7381 Red. masses -- 2.9284 2.9284 1.9267 Frc consts -- 0.1442 0.1442 0.1850 IR Inten -- 0.0000 0.0000 23.8869 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.10 2 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 0.53 3 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 0.10 4 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 0.53 5 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.10 6 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 0.53 7 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 -0.13 8 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 0.16 9 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.13 10 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.16 11 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 -0.13 12 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 0.16 4 5 6 E' E' E" Frequencies -- 524.8655 524.8684 708.4631 Red. masses -- 6.4527 6.4527 1.1571 Frc consts -- 1.0473 1.0474 0.3422 IR Inten -- 0.6362 0.6369 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.14 -0.06 0.00 0.28 0.20 0.00 0.00 0.00 0.01 2 1 -0.04 0.26 0.00 0.33 0.12 0.00 0.00 0.00 -0.03 3 5 0.03 0.35 0.00 -0.13 0.09 0.00 0.00 0.00 -0.05 4 1 -0.07 0.34 0.00 0.24 0.09 0.00 0.00 0.00 0.13 5 5 -0.27 0.05 0.00 0.17 -0.21 0.00 0.00 0.00 0.04 6 1 -0.13 0.28 0.00 0.31 0.03 0.00 0.00 0.00 -0.09 7 7 -0.05 -0.35 0.00 0.17 -0.09 0.00 0.00 0.00 0.07 8 1 0.05 -0.35 0.00 -0.17 -0.09 0.00 0.00 0.00 -0.77 9 7 0.29 -0.02 0.00 -0.16 0.24 0.00 0.00 0.00 -0.05 10 1 0.16 -0.24 0.00 -0.28 0.02 0.00 0.00 0.00 0.57 11 7 -0.17 0.10 0.00 -0.28 -0.22 0.00 0.00 0.00 -0.02 12 1 0.01 -0.20 0.00 -0.32 -0.13 0.00 0.00 0.00 0.21 7 8 9 E" A2" A1' Frequencies -- 708.4639 730.9223 864.5907 Red. masses -- 1.1571 1.2611 7.4078 Frc consts -- 0.3422 0.3970 3.2626 IR Inten -- 0.0000 60.4809 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.01 0.00 0.00 2 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.02 0.01 0.00 3 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 -0.01 0.00 4 1 0.00 0.00 0.03 0.00 0.00 0.08 0.00 -0.02 0.00 5 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 6 1 0.00 0.00 0.09 0.00 0.00 0.08 -0.02 0.01 0.00 7 7 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.41 0.00 8 1 0.00 0.00 -0.21 0.00 0.00 0.56 0.00 0.41 0.00 9 7 0.00 0.00 0.05 0.00 0.00 0.02 0.35 -0.20 0.00 10 1 0.00 0.00 -0.57 0.00 0.00 0.56 0.36 -0.21 0.00 11 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.35 -0.20 0.00 12 1 0.00 0.00 0.77 0.00 0.00 0.56 -0.36 -0.21 0.00 10 11 12 E" E" A2" Frequencies -- 927.9604 927.9605 937.0434 Red. masses -- 1.4792 1.4792 1.4561 Frc consts -- 0.7505 0.7505 0.7533 IR Inten -- 0.0000 0.0000 235.2794 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.00 -0.04 0.00 0.00 0.10 2 1 0.00 0.00 -0.75 0.00 0.00 0.20 0.00 0.00 -0.49 3 5 0.00 0.00 -0.04 0.00 0.00 0.16 0.00 0.00 0.10 4 1 0.00 0.00 0.20 0.00 0.00 -0.75 0.00 0.00 -0.49 5 5 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.10 6 1 0.00 0.00 0.55 0.00 0.00 0.55 0.00 0.00 -0.49 7 7 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.06 8 1 0.00 0.00 0.05 0.00 0.00 -0.17 0.00 0.00 0.27 9 7 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.06 10 1 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 0.27 11 7 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.06 12 1 0.00 0.00 -0.17 0.00 0.00 0.05 0.00 0.00 0.27 13 14 15 ?A ?A ?A Frequencies -- 944.9117 944.9142 945.1195 Red. masses -- 1.6479 1.6479 5.7207 Frc consts -- 0.8669 0.8669 3.0107 IR Inten -- 0.0043 0.0041 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.09 -0.09 0.00 -0.08 0.08 0.00 -0.35 -0.20 0.00 2 1 -0.02 -0.22 0.00 -0.37 0.57 0.00 -0.37 -0.20 0.00 3 5 0.11 -0.04 0.00 -0.03 -0.13 0.00 0.00 0.39 0.00 4 1 0.68 -0.04 0.00 -0.19 -0.13 0.00 0.01 0.42 0.00 5 5 -0.04 0.11 0.00 0.12 0.02 0.00 0.34 -0.20 0.00 6 1 0.16 0.48 0.00 0.33 0.38 0.00 0.37 -0.20 0.00 7 7 0.05 -0.02 0.00 -0.01 -0.09 0.00 0.00 0.01 0.00 8 1 0.31 -0.03 0.00 -0.09 -0.09 0.00 0.00 -0.01 0.00 9 7 -0.04 0.06 0.00 0.07 0.00 0.00 0.01 0.00 0.00 10 1 0.06 0.23 0.00 0.17 0.16 0.00 -0.01 0.01 0.00 11 7 -0.07 -0.05 0.00 -0.04 0.03 0.00 -0.01 0.00 0.00 12 1 -0.04 -0.12 0.00 -0.18 0.26 0.00 0.01 0.01 0.00 16 17 18 A2' E' E' Frequencies -- 1052.1205 1080.6978 1080.7004 Red. masses -- 1.0303 1.2578 1.2578 Frc consts -- 0.6720 0.8655 0.8655 IR Inten -- 0.0000 0.2099 0.2098 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.01 0.00 -0.05 -0.02 0.00 0.00 -0.03 0.00 2 1 -0.25 0.43 0.00 -0.11 0.09 0.00 0.24 -0.44 0.00 3 5 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.05 0.00 4 1 0.49 0.00 0.00 -0.50 -0.01 0.00 0.13 -0.05 0.00 5 5 0.00 0.01 0.00 -0.04 0.00 0.00 0.02 -0.03 0.00 6 1 -0.25 -0.43 0.00 -0.21 -0.30 0.00 -0.15 -0.34 0.00 7 7 0.02 0.00 0.00 0.09 -0.01 0.00 -0.02 -0.03 0.00 8 1 0.30 0.00 0.00 0.60 -0.01 0.00 -0.16 -0.03 0.00 9 7 -0.01 -0.02 0.00 0.01 0.07 0.00 0.06 0.05 0.00 10 1 -0.15 -0.26 0.00 0.20 0.39 0.00 0.24 0.36 0.00 11 7 -0.01 0.02 0.00 -0.02 -0.04 0.00 -0.05 0.07 0.00 12 1 -0.15 0.26 0.00 0.05 -0.16 0.00 -0.31 0.51 0.00 19 20 21 A2' A2' E' Frequencies -- 1246.0276 1313.9497 1400.3872 Red. masses -- 4.3000 1.4736 1.9453 Frc consts -- 3.9334 1.4989 2.2477 IR Inten -- 0.0000 0.0000 10.3328 Atom AN X Y Z X Y Z X Y Z 1 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.04 -0.08 0.00 2 1 0.14 -0.25 0.00 0.12 -0.21 0.00 -0.15 0.05 0.00 3 5 0.29 0.00 0.00 -0.02 0.00 0.00 0.20 -0.02 0.00 4 1 -0.29 0.00 0.00 -0.25 0.00 0.00 -0.45 -0.03 0.00 5 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.03 0.15 0.00 6 1 0.14 0.25 0.00 0.12 0.21 0.00 -0.23 -0.25 0.00 7 7 0.15 0.00 0.00 -0.11 0.00 0.00 0.07 -0.02 0.00 8 1 0.39 0.00 0.00 0.51 0.00 0.00 -0.59 -0.02 0.00 9 7 -0.07 -0.13 0.00 0.05 0.09 0.00 -0.02 0.07 0.00 10 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 -0.27 -0.34 0.00 11 7 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.06 -0.06 0.00 12 1 -0.19 0.33 0.00 -0.26 0.44 0.00 -0.15 0.09 0.00 22 23 24 E' E' E' Frequencies -- 1400.3979 1492.5504 1492.5511 Red. masses -- 1.9453 4.2537 4.2539 Frc consts -- 2.2477 5.5831 5.5834 IR Inten -- 10.3204 494.5964 494.5544 Atom AN X Y Z X Y Z X Y Z 1 5 0.11 -0.16 0.00 0.18 0.02 0.00 -0.09 0.25 0.00 2 1 -0.20 0.40 0.00 0.13 0.15 0.00 0.17 -0.18 0.00 3 5 0.05 0.07 0.00 0.26 0.04 0.00 -0.07 0.17 0.00 4 1 -0.12 0.10 0.00 -0.24 0.05 0.00 0.06 0.19 0.00 5 5 -0.12 -0.10 0.00 0.20 0.10 0.00 -0.01 0.22 0.00 6 1 0.10 0.32 0.00 0.03 -0.22 0.00 -0.21 -0.08 0.00 7 7 0.02 0.08 0.00 -0.27 -0.02 0.00 0.07 -0.09 0.00 8 1 -0.16 0.09 0.00 0.58 -0.02 0.00 -0.16 -0.09 0.00 9 7 -0.08 -0.02 0.00 -0.16 -0.14 0.00 -0.04 -0.21 0.00 10 1 0.16 0.41 0.00 0.16 0.40 0.00 0.27 0.34 0.00 11 7 0.05 -0.05 0.00 -0.12 0.02 0.00 0.12 -0.25 0.00 12 1 -0.27 0.52 0.00 0.00 -0.18 0.00 -0.31 0.49 0.00 25 26 27 E' E' A1' Frequencies -- 2639.6365 2639.6384 2649.5751 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5104 4.5104 4.5537 IR Inten -- 283.9346 283.8673 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.06 -0.04 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 2 1 0.68 0.39 0.00 0.18 0.10 0.00 -0.50 -0.29 0.00 3 5 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 4 1 0.00 0.21 0.00 0.00 0.78 0.00 0.00 0.57 0.00 5 5 -0.05 0.03 0.00 0.05 -0.03 0.00 -0.05 0.03 0.00 6 1 0.50 -0.29 0.00 -0.50 0.29 0.00 0.50 -0.29 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 28 29 30 A1' E' E' Frequencies -- 3641.9336 3643.7535 3643.7535 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4150 8.4180 8.4180 IR Inten -- 0.0000 39.8185 39.8145 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 8 1 0.00 0.58 0.00 0.00 -0.21 0.00 0.00 0.79 0.00 9 7 -0.04 0.02 0.00 0.04 -0.02 0.00 0.04 -0.02 0.00 10 1 0.50 -0.29 0.00 -0.50 0.29 0.00 -0.50 0.29 0.00 11 7 0.04 0.02 0.00 0.05 0.03 0.00 -0.01 -0.01 0.00 12 1 -0.50 -0.29 0.00 -0.68 -0.39 0.00 0.18 0.10 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 5 and mass 11.00931 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.49644 342.49644 684.99288 X 0.87084 -0.49156 0.00000 Y 0.49156 0.87084 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25289 0.25289 0.12644 Rotational constants (GHZ): 5.26937 5.26937 2.63469 Zero-point vibrational energy 245770.9 (Joules/Mol) 58.74066 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.94 415.95 580.89 755.16 755.17 (Kelvin) 1019.32 1019.32 1051.63 1243.95 1335.13 1335.13 1348.19 1359.52 1359.52 1359.81 1513.76 1554.88 1554.88 1792.75 1890.48 2014.84 2014.86 2147.44 2147.45 3797.84 3797.85 3812.14 5239.92 5242.54 5242.54 Zero-point correction= 0.093609 (Hartree/Particle) Thermal correction to Energy= 0.098823 Thermal correction to Enthalpy= 0.099767 Thermal correction to Gibbs Free Energy= 0.067173 Sum of electronic and zero-point Energies= -242.590979 Sum of electronic and thermal Energies= -242.585765 Sum of electronic and thermal Enthalpies= -242.584821 Sum of electronic and thermal Free Energies= -242.617415 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.013 20.454 68.602 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.235 14.493 7.181 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 Vibration 3 0.769 1.462 0.949 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.126720D-30 -30.897156 -71.143331 Total V=0 0.144542D+13 12.159995 27.999422 Vib (Bot) 0.261091D-42 -42.583209 -98.051462 Vib (Bot) 1 0.661822D+00 -0.179259 -0.412759 Vib (Bot) 2 0.661799D+00 -0.179274 -0.412794 Vib (Bot) 3 0.440254D+00 -0.356297 -0.820403 Vib (Bot) 4 0.306160D+00 -0.514052 -1.183649 Vib (Bot) 5 0.306157D+00 -0.514056 -1.183657 Vib (V=0) 0.297812D+01 0.473942 1.091291 Vib (V=0) 1 0.132946D+01 0.123676 0.284775 Vib (V=0) 2 0.132944D+01 0.123670 0.284761 Vib (V=0) 3 0.116620D+01 0.066773 0.153751 Vib (V=0) 4 0.108629D+01 0.035945 0.082766 Vib (V=0) 5 0.108629D+01 0.035944 0.082765 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169120D+05 4.228194 9.735777 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000080646 0.000046561 0.000000000 2 1 -0.000003892 0.000002247 0.000000000 3 5 0.000000000 -0.000093122 0.000000000 4 1 0.000000000 -0.000004494 0.000000000 5 5 0.000080646 0.000046561 0.000000000 6 1 0.000003892 0.000002247 0.000000000 7 7 0.000000000 -0.000002341 0.000000000 8 1 0.000000000 0.000010359 0.000000000 9 7 0.000002027 0.000001170 0.000000000 10 1 -0.000008972 -0.000005180 0.000000000 11 7 -0.000002027 0.000001170 0.000000000 12 1 0.000008972 -0.000005180 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093122 RMS 0.000027087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00859 0.00859 0.01374 0.02642 0.03932 Eigenvalues --- 0.03932 0.04350 0.04708 0.04708 0.05458 Eigenvalues --- 0.05458 0.08136 0.08136 0.13846 0.16564 Eigenvalues --- 0.16564 0.17013 0.17472 0.22369 0.32864 Eigenvalues --- 0.32864 0.60019 0.60020 0.71518 0.74294 Eigenvalues --- 0.99824 0.99825 1.15188 1.15189 1.15410 Angle between quadratic step and forces= 41.87 degrees. ClnCor: largest displacement from symmetrization is 4.90D-09 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.37410 -0.00008 0.00000 -0.00021 -0.00021 -2.37431 Y1 1.37069 0.00005 0.00000 0.00012 0.00012 1.37081 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -4.33001 0.00000 0.00000 -0.00021 -0.00021 -4.33022 Y2 2.49993 0.00000 0.00000 0.00012 0.00012 2.50005 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -2.74137 -0.00009 0.00000 -0.00024 -0.00024 -2.74161 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -4.99986 0.00000 0.00000 -0.00024 -0.00024 -5.00010 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 2.37410 0.00008 0.00000 0.00021 0.00021 2.37431 Y5 1.37069 0.00005 0.00000 0.00012 0.00012 1.37081 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 4.33001 0.00000 0.00000 0.00021 0.00021 4.33022 Y6 2.49993 0.00000 0.00000 0.00012 0.00012 2.50005 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 2.66346 0.00000 0.00000 0.00002 0.00002 2.66348 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 4.57149 0.00001 0.00000 0.00005 0.00005 4.57154 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -2.30663 0.00000 0.00000 -0.00002 -0.00002 -2.30664 Y9 -1.33173 0.00000 0.00000 -0.00001 -0.00001 -1.33174 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -3.95903 -0.00001 0.00000 -0.00004 -0.00004 -3.95907 Y10 -2.28575 -0.00001 0.00000 -0.00002 -0.00002 -2.28577 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.30663 0.00000 0.00000 0.00002 0.00002 2.30664 Y11 -1.33173 0.00000 0.00000 -0.00001 -0.00001 -1.33174 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 3.95903 0.00001 0.00000 0.00004 0.00004 3.95907 Y12 -2.28575 -0.00001 0.00000 -0.00002 -0.00002 -2.28577 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000241 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-3.598265D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-114|Freq|RB3LYP|6-31G(d,p)|B3H6N3|MA6516|02 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |borazine frequency and MOs||0,1|B,-1.2563190027,0.7253359953,0.|H,-2. 291342086,1.3229068511,0.|B,0.,-1.4506723478,0.|H,0.,-2.6458140593,0.| B,1.2563190027,0.7253359953,0.|H,2.291342086,1.3229068511,0.|N,0.,1.40 9444,0.|H,0.,2.419128,0.|N,-1.2206144123,-0.7047221786,0.|H,-2.0950264 061,-1.2095641786,0.|N,1.2206144123,-0.7047221786,0.|H,2.0950264061,-1 .2095641786,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.684588|RM SD=2.351e-009|RMSF=2.709e-005|ZeroPoint=0.0936092|Thermal=0.0988233|Di pole=0.,0.,0.|DipoleDeriv=1.0318496,0.0848132,0.,0.0848151,1.1296563,0 .,0.,0.,0.3525338,-0.3055997,0.1009344,0.,0.1009379,-0.1889555,0.,0.,0 .,-0.1249393,1.1786891,-0.0000283,0.,-0.0000273,0.9828231,0.,0.,0.,0.3 525077,-0.1306914,0.0000193,0.,0.0000211,-0.3638549,0.,0.,0.,-0.124930 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Job cpu time: 0 days 0 hours 4 minutes 27.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 02 18:19:12 2018.