Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1300. 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 24-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jc5516\3rdyearlab\JDC_BORAZINE_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 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=-5,75=-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 optimisation ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.09538 -1.20977 0. H 2.09538 -1.20977 0. H 0. 2.41954 0. N 0. 1.40992 0. N -1.22103 -0.70496 0. N 1.22103 -0.70496 0. B 1.25608 0.7252 0. H 2.2914 1.32294 0. B -1.25608 0.7252 0. H -2.2914 1.32294 0. B 0. -1.4504 0. H 0. -2.64588 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 1 0 -2.095384 -1.209770 0.000000 2 1 0 2.095384 -1.209770 0.000000 3 1 0 0.000000 2.419541 0.000000 4 7 0 0.000000 1.409923 0.000000 5 7 0 -1.221029 -0.704962 0.000000 6 7 0 1.221029 -0.704962 0.000000 7 5 0 1.256082 0.725199 0.000000 8 1 0 2.291400 1.322940 0.000000 9 5 0 -1.256082 0.725199 0.000000 10 1 0 -2.291400 1.322940 0.000000 11 5 0 0.000000 -1.450399 0.000000 12 1 0 0.000000 -2.645880 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.190768 0.000000 3 H 4.190768 4.190768 0.000000 4 N 3.354613 3.354613 1.009618 0.000000 5 N 1.009618 3.354613 3.354613 2.442059 0.000000 6 N 3.354613 1.009618 3.354613 2.442059 2.442058 7 B 3.869939 2.109155 2.109155 1.430590 2.860322 8 H 5.065421 2.540284 2.540285 2.293050 4.055804 9 B 2.109155 3.869939 2.109155 1.430590 1.430591 10 H 2.540284 5.065421 2.540285 2.293050 2.293051 11 B 2.109155 2.109155 3.869940 2.860322 1.430590 12 H 2.540285 2.540285 5.065421 4.055803 2.293049 6 7 8 9 10 6 N 0.000000 7 B 1.430591 0.000000 8 H 2.293051 1.195482 0.000000 9 B 2.860322 2.512164 3.597488 0.000000 10 H 4.055804 3.597488 4.582800 1.195482 0.000000 11 B 1.430590 2.512164 3.597488 2.512164 3.597488 12 H 2.293049 3.597487 4.582799 3.597487 4.582799 11 12 11 B 0.000000 12 H 1.195481 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry B3H6N3 Framework group C2V[C2(HBNH),SGV(B2H4N2)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.095384 -1.209770 2 1 0 0.000000 -2.095384 -1.209770 3 1 0 0.000000 0.000000 2.419541 4 7 0 0.000000 0.000000 1.409923 5 7 0 0.000000 1.221029 -0.704962 6 7 0 0.000000 -1.221029 -0.704962 7 5 0 0.000000 -1.256082 0.725199 8 1 0 0.000000 -2.291400 1.322940 9 5 0 0.000000 1.256082 0.725199 10 1 0 0.000000 2.291400 1.322940 11 5 0 0.000000 0.000000 -1.450399 12 1 0 0.000000 0.000000 -2.645880 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2683398 5.2683384 2.6341696 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 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 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 18 symmetry adapted basis functions of B1 symmetry. There are 38 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 197.7410176325 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A2) Virtual (A2) (B1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472902. 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) = -242.684598731 A.U. after 11 cycles NFock= 11 Conv=0.40D-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=33414486. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.70D-15 3.70D-09 XBig12= 4.71D+01 3.44D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.70D-15 3.70D-09 XBig12= 4.46D+00 6.03D-01. 27 vectors produced by pass 2 Test12= 7.70D-15 3.70D-09 XBig12= 4.46D-02 4.31D-02. 27 vectors produced by pass 3 Test12= 7.70D-15 3.70D-09 XBig12= 2.84D-04 3.21D-03. 27 vectors produced by pass 4 Test12= 7.70D-15 3.70D-09 XBig12= 5.78D-07 1.14D-04. 23 vectors produced by pass 5 Test12= 7.70D-15 3.70D-09 XBig12= 5.33D-10 3.42D-06. 4 vectors produced by pass 6 Test12= 7.70D-15 3.70D-09 XBig12= 6.15D-13 1.06D-07. InvSVY: IOpt=1 It= 1 EMax= 9.17D-16 Solved reduced A of dimension 162 with 27 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 (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) Virtual (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.31553 -14.31553 -14.31552 -6.74686 -6.74685 Alpha occ. eigenvalues -- -6.74685 -0.88859 -0.83525 -0.83524 -0.55150 Alpha occ. eigenvalues -- -0.52453 -0.52453 -0.43423 -0.43423 -0.43206 Alpha occ. eigenvalues -- -0.38632 -0.36138 -0.31978 -0.31978 -0.27600 Alpha occ. eigenvalues -- -0.27600 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08943 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12491 0.16895 0.19643 0.19643 0.24265 Alpha virt. eigenvalues -- 0.27191 0.27191 0.28678 0.34535 0.34536 Alpha virt. eigenvalues -- 0.42103 0.45520 0.45520 0.47908 0.47908 Alpha virt. eigenvalues -- 0.50094 0.55317 0.55317 0.63681 0.67009 Alpha virt. eigenvalues -- 0.76388 0.76389 0.79008 0.79008 0.83798 Alpha virt. eigenvalues -- 0.83798 0.87421 0.88043 0.88488 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02087 1.07175 1.07175 1.09345 Alpha virt. eigenvalues -- 1.11142 1.12859 1.20988 1.20988 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30819 1.30819 1.31010 1.42160 Alpha virt. eigenvalues -- 1.42160 1.49832 1.66257 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80280 1.80281 1.84822 1.84822 1.91413 Alpha virt. eigenvalues -- 1.93268 1.93268 1.98913 2.14862 2.14862 Alpha virt. eigenvalues -- 2.29931 2.32478 2.33071 2.33072 2.34691 Alpha virt. eigenvalues -- 2.34691 2.35688 2.37695 2.37695 2.44111 Alpha virt. eigenvalues -- 2.47267 2.49556 2.49556 2.59832 2.59832 Alpha virt. eigenvalues -- 2.71125 2.71125 2.73529 2.89995 2.89995 Alpha virt. eigenvalues -- 2.90097 3.11386 3.14759 3.14759 3.15192 Alpha virt. eigenvalues -- 3.44154 3.44154 3.56628 3.62918 3.62918 Alpha virt. eigenvalues -- 4.02060 4.16656 4.16656 4.31224 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -14.31553 -14.31553 -14.31552 -6.74686 -6.74685 1 1 H 1S 0.00015 -0.00011 0.00013 -0.00023 0.00002 2 2S -0.00027 0.00021 -0.00030 0.00025 0.00023 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00007 -0.00005 0.00002 -0.00022 -0.00034 5 3PZ -0.00004 0.00002 -0.00002 0.00012 -0.00036 6 2 H 1S -0.00015 -0.00011 0.00013 -0.00023 0.00002 7 2S 0.00027 0.00021 -0.00030 0.00025 0.00023 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00007 0.00005 -0.00002 0.00022 0.00034 10 3PZ 0.00004 0.00002 -0.00002 0.00012 -0.00036 11 3 H 1S 0.00000 0.00015 0.00017 -0.00023 -0.00002 12 2S 0.00000 -0.00026 -0.00038 0.00024 -0.00046 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00009 0.00005 -0.00024 0.00024 16 4 N 1S 0.00000 0.70711 0.69658 -0.00007 0.00028 17 2S 0.00000 0.02477 0.02450 0.00098 0.00013 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00033 0.00030 -0.00037 0.00013 21 3S 0.00000 0.00323 0.00302 -0.00859 -0.00104 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00003 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.00013 0.00009 0.00492 -0.00087 25 4XX 0.00000 -0.00605 -0.00591 0.00066 -0.00006 26 4YY 0.00000 -0.00615 -0.00609 0.00042 0.00023 27 4ZZ 0.00000 -0.00592 -0.00594 0.00007 0.00047 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 31 5 N 1S 0.70187 -0.49256 0.50001 -0.00007 -0.00014 32 2S 0.02460 -0.01728 0.01761 0.00098 -0.00009 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00028 -0.00020 0.00018 -0.00033 -0.00016 35 2PZ -0.00016 0.00011 -0.00011 0.00019 -0.00017 36 3S 0.00318 -0.00221 0.00213 -0.00856 0.00074 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00009 0.00002 0.00010 0.00431 0.00164 39 3PZ 0.00004 -0.00004 -0.00006 -0.00243 0.00222 40 4XX -0.00600 0.00420 -0.00423 0.00066 0.00001 41 4YY -0.00594 0.00421 -0.00431 0.00015 0.00002 42 4ZZ -0.00607 0.00424 -0.00436 0.00032 -0.00038 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00010 0.00008 -0.00004 0.00018 0.00021 46 6 N 1S -0.70187 -0.49256 0.50001 -0.00007 -0.00014 47 2S -0.02460 -0.01728 0.01761 0.00098 -0.00009 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00028 0.00020 -0.00018 0.00033 0.00016 50 2PZ 0.00016 0.00011 -0.00011 0.00019 -0.00017 51 3S -0.00318 -0.00221 0.00213 -0.00856 0.00074 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00009 -0.00002 -0.00010 -0.00431 -0.00164 54 3PZ -0.00004 -0.00004 -0.00006 -0.00243 0.00222 55 4XX 0.00600 0.00420 -0.00423 0.00066 0.00001 56 4YY 0.00594 0.00421 -0.00431 0.00015 0.00002 57 4ZZ 0.00607 0.00424 -0.00436 0.00032 -0.00038 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00010 -0.00008 0.00004 -0.00018 -0.00021 61 7 B 1S 0.00000 0.00000 0.00001 0.56622 -0.41507 62 2S -0.00010 0.00002 0.00022 0.03237 -0.02363 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.00001 0.00024 0.00029 0.00138 -0.00057 65 2PZ 0.00028 0.00034 -0.00009 -0.00080 0.00043 66 3S 0.00041 -0.00015 -0.00057 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0.00000 0.00000 0.00000 108 3PY -0.00016 0.00000 -0.00056 -0.00304 0.00006 109 3PZ 0.00044 0.00000 -0.00110 0.00001 -0.00013 110 4XX 0.00003 0.00000 -0.00010 0.00003 0.00000 111 4YY -0.00027 0.00000 0.00013 -0.00029 0.00000 112 4ZZ 0.00035 0.00000 -0.00022 0.00035 0.00000 113 4XY 0.00000 0.00015 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00009 0.00000 0.00000 0.00000 115 4YZ -0.00001 0.00000 0.00004 -0.00005 0.00000 116 12 H 1S 0.00008 0.00000 -0.00005 0.00016 0.00000 117 2S 0.00096 0.00000 -0.00056 0.00146 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 91 92 93 94 95 91 4YY 0.00350 92 4ZZ -0.00088 0.00350 93 4XY 0.00000 0.00000 0.00093 94 4XZ 0.00000 0.00000 0.00000 0.00145 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00347 96 10 H 1S 0.00322 -0.00096 0.00000 0.00000 0.00384 97 2S 0.00491 -0.00331 0.00000 0.00000 0.00181 98 3PX 0.00000 0.00000 -0.00003 -0.00001 0.00000 99 3PY 0.00007 -0.00003 0.00000 0.00000 0.00005 100 3PZ -0.00002 -0.00001 0.00000 0.00000 0.00000 101 11 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00003 -0.00003 0.00000 0.00000 0.00014 103 2PX 0.00000 0.00000 -0.00001 0.00010 0.00000 104 2PY 0.00003 -0.00002 0.00000 0.00000 0.00017 105 2PZ 0.00004 0.00012 0.00000 0.00000 0.00037 106 3S 0.00013 -0.00021 0.00000 0.00000 0.00015 107 3PX 0.00000 0.00000 -0.00003 0.00027 0.00000 108 3PY 0.00021 -0.00044 0.00000 0.00000 0.00001 109 3PZ -0.00042 0.00053 0.00000 0.00000 0.00007 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 -0.00001 0.00003 0.00000 0.00000 0.00001 113 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 115 4YZ 0.00000 0.00004 0.00000 0.00000 0.00003 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00001 0.00002 0.00000 0.00000 -0.00001 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 0.21113 97 2S 0.14975 0.26878 98 3PX 0.00000 0.00000 0.00003 99 3PY 0.00000 0.00000 0.00000 0.00030 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 101 11 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00017 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00041 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00028 0.00000 0.00000 0.00000 106 3S 0.00008 0.00096 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00014 0.00137 0.00000 0.00000 0.00000 109 3PZ -0.00003 -0.00048 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 112 4ZZ 0.00000 -0.00003 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 0.00001 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 B 1S 2.04689 102 2S -0.00228 0.20676 103 2PX 0.00000 0.00000 0.10985 104 2PY 0.00000 0.00000 0.00000 0.29954 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.32131 106 3S -0.01752 0.09218 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.03777 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.03720 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.02558 110 4XX -0.00121 -0.00919 0.00000 0.00000 0.00000 111 4YY -0.00187 0.00398 0.00000 0.00000 0.00000 112 4ZZ -0.00188 0.00185 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 -0.00205 0.02880 0.00000 0.00000 0.08927 117 2S -0.00445 0.03306 0.00000 0.00000 0.09625 118 3PX 0.00000 0.00000 0.00028 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00035 0.00000 120 3PZ -0.00014 0.00154 0.00000 0.00000 0.00244 106 107 108 109 110 106 3S 0.07626 107 3PX 0.00000 0.03346 108 3PY 0.00000 0.00000 0.01935 109 3PZ 0.00000 0.00000 0.00000 0.02426 110 4XX -0.00307 0.00000 0.00000 0.00000 0.00100 111 4YY -0.00100 0.00000 0.00000 0.00000 -0.00021 112 4ZZ 0.00355 0.00000 0.00000 0.00000 0.00007 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 0.03036 0.00000 0.00000 0.02239 -0.00022 117 2S 0.05224 0.00000 0.00000 0.02240 0.00021 118 3PX 0.00000 0.00017 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00006 0.00000 0.00000 120 3PZ 0.00057 0.00000 0.00000 0.00007 -0.00002 111 112 113 114 115 111 4YY 0.00280 112 4ZZ -0.00065 0.00281 113 4XY 0.00000 0.00000 0.00171 114 4XZ 0.00000 0.00000 0.00000 0.00066 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00440 116 12 H 1S -0.00113 0.00723 0.00000 0.00000 0.00000 117 2S -0.00651 0.00992 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 -0.00004 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 -0.00008 120 3PZ -0.00002 0.00016 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.21113 117 2S 0.14975 0.26878 118 3PX 0.00000 0.00000 0.00003 119 3PY 0.00000 0.00000 0.00000 0.00002 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 Gross orbital populations: 1 1 1 H 1S 0.52087 2 2S 0.20132 3 3PX 0.00700 4 3PY 0.01221 5 3PZ 0.00807 6 2 H 1S 0.52087 7 2S 0.20132 8 3PX 0.00700 9 3PY 0.01221 10 3PZ 0.00807 11 3 H 1S 0.52087 12 2S 0.20132 13 3PX 0.00700 14 3PY 0.00600 15 3PZ 0.01429 16 4 N 1S 1.99164 17 2S 0.77177 18 2PX 0.86384 19 2PY 0.88753 20 2PZ 0.80679 21 3S 0.79849 22 3PX 0.68627 23 3PY 0.33538 24 3PZ 0.34990 25 4XX -0.01870 26 4YY -0.00297 27 4ZZ -0.00370 28 4XY 0.00113 29 4XZ 0.00056 30 4YZ 0.00303 31 5 N 1S 1.99164 32 2S 0.77178 33 2PX 0.86384 34 2PY 0.82698 35 2PZ 0.86734 36 3S 0.79848 37 3PX 0.68627 38 3PY 0.34626 39 3PZ 0.33902 40 4XX -0.01870 41 4YY -0.00542 42 4ZZ -0.00505 43 4XY 0.00070 44 4XZ 0.00099 45 4YZ 0.00683 46 6 N 1S 1.99164 47 2S 0.77178 48 2PX 0.86384 49 2PY 0.82698 50 2PZ 0.86734 51 3S 0.79848 52 3PX 0.68627 53 3PY 0.34626 54 3PZ 0.33902 55 4XX -0.01870 56 4YY -0.00542 57 4ZZ -0.00505 58 4XY 0.00070 59 4XZ 0.00099 60 4YZ 0.00683 61 7 B 1S 1.99177 62 2S 0.54673 63 2PX 0.25162 64 2PY 0.63433 65 2PZ 0.61139 66 3S 0.24550 67 3PX 0.16724 68 3PY 0.09927 69 3PZ 0.05926 70 4XX -0.02133 71 4YY 0.02595 72 4ZZ 0.02929 73 4XY 0.00820 74 4XZ 0.01362 75 4YZ 0.02979 76 8 H 1S 0.52861 77 2S 0.55225 78 3PX 0.00052 79 3PY 0.00395 80 3PZ 0.00160 81 9 B 1S 1.99177 82 2S 0.54673 83 2PX 0.25162 84 2PY 0.63433 85 2PZ 0.61139 86 3S 0.24550 87 3PX 0.16724 88 3PY 0.09927 89 3PZ 0.05926 90 4XX -0.02133 91 4YY 0.02595 92 4ZZ 0.02929 93 4XY 0.00820 94 4XZ 0.01362 95 4YZ 0.02979 96 10 H 1S 0.52861 97 2S 0.55225 98 3PX 0.00052 99 3PY 0.00395 100 3PZ 0.00160 101 11 B 1S 1.99177 102 2S 0.54673 103 2PX 0.25162 104 2PY 0.59993 105 2PZ 0.64580 106 3S 0.24551 107 3PX 0.16725 108 3PY 0.03925 109 3PZ 0.11929 110 4XX -0.02133 111 4YY 0.02933 112 4ZZ 0.02265 113 4XY 0.01633 114 4XZ 0.00549 115 4YZ 0.03305 116 12 H 1S 0.52861 117 2S 0.55225 118 3PX 0.00052 119 3PY 0.00042 120 3PZ 0.00512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455035 -0.000107 -0.000107 0.002234 0.356297 0.002234 2 H -0.000107 0.455035 -0.000107 0.002234 0.002234 0.356297 3 H -0.000107 -0.000107 0.455034 0.356295 0.002234 0.002234 4 N 0.002234 0.002234 0.356295 6.334774 -0.026490 -0.026490 5 N 0.356297 0.002234 0.002234 -0.026490 6.334751 -0.026496 6 N 0.002234 0.356297 0.002234 -0.026490 -0.026496 6.334751 7 B 0.000831 -0.030033 -0.030032 0.460140 -0.017059 0.460142 8 H 0.000008 -0.003441 -0.003441 -0.037372 -0.000060 -0.037372 9 B -0.030033 0.000831 -0.030032 0.460140 0.460142 -0.017059 10 H -0.003441 0.000008 -0.003441 -0.037372 -0.037372 -0.000060 11 B -0.030034 -0.030034 0.000831 -0.017061 0.460146 0.460146 12 H -0.003441 -0.003441 0.000008 -0.000060 -0.037371 -0.037371 7 8 9 10 11 12 1 H 0.000831 0.000008 -0.030033 -0.003441 -0.030034 -0.003441 2 H -0.030033 -0.003441 0.000831 0.000008 -0.030034 -0.003441 3 H -0.030032 -0.003441 -0.030032 -0.003441 0.000831 0.000008 4 N 0.460140 -0.037372 0.460140 -0.037372 -0.017061 -0.000060 5 N -0.017059 -0.000060 0.460142 -0.037372 0.460146 -0.037371 6 N 0.460142 -0.037372 -0.017059 -0.000060 0.460146 -0.037371 7 B 3.477703 0.383107 -0.008999 0.002914 -0.008994 0.002913 8 H 0.383107 0.779860 0.002914 -0.000098 0.002914 -0.000098 9 B -0.008999 0.002914 3.477703 0.383107 -0.008994 0.002913 10 H 0.002914 -0.000098 0.383107 0.779860 0.002914 -0.000098 11 B -0.008994 0.002914 -0.008994 0.002914 3.477726 0.383108 12 H 0.002913 -0.000098 0.002913 -0.000098 0.383108 0.779861 Mulliken charges: 1 1 H 0.250524 2 H 0.250524 3 H 0.250524 4 N -0.470972 5 N -0.470955 6 N -0.470955 7 B 0.307367 8 H -0.086918 9 B 0.307367 10 H -0.086918 11 B 0.307334 12 H -0.086922 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N -0.220448 5 N -0.220432 6 N -0.220432 7 B 0.220450 9 B 0.220450 11 B 0.220412 APT charges: 1 1 H 0.189256 2 H 0.189256 3 H 0.189246 4 N -0.820843 5 N -0.820809 6 N -0.820809 7 B 0.838232 8 H -0.206681 9 B 0.838232 10 H -0.206681 11 B 0.838282 12 H -0.206683 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 4 N -0.631597 5 N -0.631553 6 N -0.631553 7 B 0.631551 9 B 0.631551 11 B 0.631600 Electronic spatial extent (au): = 476.2965 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= -36.8219 YY= -33.2513 ZZ= -33.2515 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3803 YY= 1.1902 ZZ= 1.1901 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 14.4250 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= -14.4249 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.6059 YYYY= -303.9043 ZZZZ= -303.9051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.7631 XXZZ= -61.7633 YYZZ= -101.3016 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977410176325D+02 E-N=-9.594816569557D+02 KE= 2.403791829894D+02 Symmetry A1 KE= 1.512544835453D+02 Symmetry A2 KE= 2.951011822199D+00 Symmetry B1 KE= 5.237241571157D+00 Symmetry B2 KE= 8.093644605075D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -14.315528 21.954825 2 (A1)--O -14.315527 21.954823 3 (A1)--O -14.315525 21.954761 4 (A1)--O -6.746858 10.796671 5 (A1)--O -6.746850 10.794934 6 (B2)--O -6.746850 10.794933 7 (A1)--O -0.888587 1.825100 8 (B2)--O -0.835245 1.979306 9 (A1)--O -0.835245 1.979305 10 (A1)--O -0.551497 1.276764 11 (A1)--O -0.524528 1.473268 12 (B2)--O -0.524528 1.473267 13 (B2)--O -0.434230 1.481680 14 (A1)--O -0.434230 1.481680 15 (B2)--O -0.432062 1.596653 16 (A1)--O -0.386323 0.902376 17 (B1)--O -0.361378 1.143120 18 (B2)--O -0.319780 1.187559 19 (A1)--O -0.319780 1.187559 20 (B1)--O -0.276004 1.475501 21 (A2)--O -0.276004 1.475506 22 (A2)--V 0.024233 1.052952 23 (B1)--V 0.024234 1.052955 24 (A1)--V 0.089427 1.040090 25 (A1)--V 0.118237 1.085605 26 (B2)--V 0.118237 1.085604 27 (B1)--V 0.124912 1.392710 28 (A1)--V 0.168953 1.091987 29 (A1)--V 0.196433 1.111349 30 (B2)--V 0.196433 1.111353 31 (B2)--V 0.242649 0.752509 32 (B2)--V 0.271906 1.069746 33 (A1)--V 0.271907 1.069749 34 (A1)--V 0.286783 1.027799 35 (A1)--V 0.345355 1.608524 36 (B2)--V 0.345358 1.608551 37 (B1)--V 0.421033 1.588902 38 (B2)--V 0.455203 1.253703 39 (A1)--V 0.455204 1.253698 40 (B1)--V 0.479079 1.516988 41 (A2)--V 0.479081 1.516986 42 (A1)--V 0.500944 1.392808 43 (A1)--V 0.553168 2.134300 44 (B2)--V 0.553170 2.134290 45 (A1)--V 0.636807 3.006164 46 (B2)--V 0.670086 2.913992 47 (A1)--V 0.763884 2.072101 48 (B2)--V 0.763892 2.072101 49 (A2)--V 0.790083 2.857623 50 (B1)--V 0.790083 2.857623 51 (A1)--V 0.837978 2.552497 52 (B2)--V 0.837978 2.552477 53 (A1)--V 0.874214 1.936545 54 (B1)--V 0.880428 2.876507 55 (A1)--V 0.884882 2.837461 56 (B2)--V 0.889079 2.602385 57 (A1)--V 0.889080 2.602379 58 (B2)--V 1.020870 2.262279 59 (B2)--V 1.071753 2.405992 60 (A1)--V 1.071753 2.405995 61 (A2)--V 1.093445 2.039245 62 (A1)--V 1.111421 2.632774 63 (B1)--V 1.128586 2.031898 64 (B1)--V 1.209877 2.101343 65 (A2)--V 1.209877 2.101343 66 (A1)--V 1.247116 2.313584 67 (B2)--V 1.247117 2.313587 68 (A2)--V 1.308186 2.291231 69 (B1)--V 1.308186 2.291230 70 (A1)--V 1.310099 2.176271 71 (B2)--V 1.421597 2.745994 72 (A1)--V 1.421598 2.745995 73 (A1)--V 1.498315 2.514210 74 (B2)--V 1.662575 3.324667 75 (A1)--V 1.744711 3.157819 76 (B2)--V 1.744712 3.157824 77 (A1)--V 1.802804 3.023955 78 (B2)--V 1.802806 3.023944 79 (A2)--V 1.848218 2.818517 80 (B1)--V 1.848218 2.818517 81 (B1)--V 1.914131 2.886762 82 (A1)--V 1.932676 3.311291 83 (B2)--V 1.932676 3.311292 84 (A1)--V 1.989127 3.271127 85 (B1)--V 2.148616 3.311092 86 (A2)--V 2.148616 3.311091 87 (B2)--V 2.299305 3.602933 88 (B1)--V 2.324783 3.123537 89 (B2)--V 2.330715 3.547606 90 (A1)--V 2.330716 3.547606 91 (A2)--V 2.346913 3.140541 92 (B1)--V 2.346914 3.140541 93 (A1)--V 2.356884 3.796732 94 (A1)--V 2.376953 3.712653 95 (B2)--V 2.376953 3.712653 96 (B2)--V 2.441109 3.420384 97 (A2)--V 2.472668 3.627631 98 (A1)--V 2.495562 3.782810 99 (B2)--V 2.495563 3.782812 100 (A2)--V 2.598319 3.554003 101 (B1)--V 2.598319 3.554003 102 (A1)--V 2.711251 4.140666 103 (B2)--V 2.711251 4.140666 104 (B1)--V 2.735288 3.729526 105 (A1)--V 2.899952 4.500202 106 (B2)--V 2.899952 4.500204 107 (A1)--V 2.900967 4.662153 108 (B2)--V 3.113860 4.565094 109 (B2)--V 3.147587 4.607018 110 (A1)--V 3.147588 4.607022 111 (A1)--V 3.151921 5.004700 112 (B2)--V 3.441537 5.693646 113 (A1)--V 3.441538 5.693651 114 (A1)--V 3.566281 6.696390 115 (B2)--V 3.629183 7.639414 116 (A1)--V 3.629183 7.639412 117 (A1)--V 4.020601 7.867068 118 (B2)--V 4.166564 9.794636 119 (A1)--V 4.166564 9.794633 120 (A1)--V 4.312239 8.872401 Total kinetic energy from orbitals= 2.403791829894D+02 Exact polarizability: 27.640 0.000 62.446 0.000 0.000 62.445 Approx polarizability: 40.288 0.000 84.816 0.000 0.000 84.816 ******************************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 optimisation 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 H 1 S Val( 1S) 0.56559 0.16543 2 H 1 S Ryd( 2S) 0.00101 0.62874 3 H 1 px Ryd( 2p) 0.00039 2.26813 4 H 1 py Ryd( 2p) 0.00049 2.94734 5 H 1 pz Ryd( 2p) 0.00040 2.65608 6 H 2 S Val( 1S) 0.56559 0.16543 7 H 2 S Ryd( 2S) 0.00101 0.62874 8 H 2 px Ryd( 2p) 0.00039 2.26813 9 H 2 py Ryd( 2p) 0.00049 2.94734 10 H 2 pz Ryd( 2p) 0.00040 2.65608 11 H 3 S Val( 1S) 0.56560 0.16543 12 H 3 S Ryd( 2S) 0.00101 0.62874 13 H 3 px Ryd( 2p) 0.00039 2.26813 14 H 3 py Ryd( 2p) 0.00035 2.51045 15 H 3 pz Ryd( 2p) 0.00053 3.09297 16 N 4 S Cor( 1S) 1.99943 -14.13066 17 N 4 S Val( 2S) 1.38314 -0.58964 18 N 4 S Ryd( 3S) 0.00034 1.59145 19 N 4 S Ryd( 4S) 0.00002 3.78890 20 N 4 px Val( 2p) 1.62706 -0.22320 21 N 4 px Ryd( 3p) 0.00005 0.82004 22 N 4 py Val( 2p) 1.60178 -0.28170 23 N 4 py Ryd( 3p) 0.00094 1.15423 24 N 4 pz Val( 2p) 1.48632 -0.22349 25 N 4 pz Ryd( 3p) 0.00238 1.28111 26 N 4 dxy Ryd( 3d) 0.00004 1.98315 27 N 4 dxz Ryd( 3d) 0.00007 1.94416 28 N 4 dyz Ryd( 3d) 0.00014 2.54191 29 N 4 dx2y2 Ryd( 3d) 0.00031 2.44593 30 N 4 dz2 Ryd( 3d) 0.00048 2.64665 31 N 5 S Cor( 1S) 1.99943 -14.13066 32 N 5 S Val( 2S) 1.38314 -0.58964 33 N 5 S Ryd( 3S) 0.00034 1.59148 34 N 5 S Ryd( 4S) 0.00002 3.78886 35 N 5 px Val( 2p) 1.62706 -0.22320 36 N 5 px Ryd( 3p) 0.00005 0.82004 37 N 5 py Val( 2p) 1.51519 -0.23805 38 N 5 py Ryd( 3p) 0.00202 1.24939 39 N 5 pz Val( 2p) 1.57292 -0.26715 40 N 5 pz Ryd( 3p) 0.00130 1.18595 41 N 5 dxy Ryd( 3d) 0.00006 1.95391 42 N 5 dxz Ryd( 3d) 0.00005 1.97340 43 N 5 dyz Ryd( 3d) 0.00033 2.68385 44 N 5 dx2y2 Ryd( 3d) 0.00040 2.42234 45 N 5 dz2 Ryd( 3d) 0.00021 2.52831 46 N 6 S Cor( 1S) 1.99943 -14.13066 47 N 6 S Val( 2S) 1.38314 -0.58964 48 N 6 S Ryd( 3S) 0.00034 1.59148 49 N 6 S Ryd( 4S) 0.00002 3.78886 50 N 6 px Val( 2p) 1.62706 -0.22320 51 N 6 px Ryd( 3p) 0.00005 0.82004 52 N 6 py Val( 2p) 1.51519 -0.23805 53 N 6 py Ryd( 3p) 0.00202 1.24939 54 N 6 pz Val( 2p) 1.57292 -0.26715 55 N 6 pz Ryd( 3p) 0.00130 1.18595 56 N 6 dxy Ryd( 3d) 0.00006 1.95391 57 N 6 dxz Ryd( 3d) 0.00005 1.97340 58 N 6 dyz Ryd( 3d) 0.00033 2.68385 59 N 6 dx2y2 Ryd( 3d) 0.00040 2.42234 60 N 6 dz2 Ryd( 3d) 0.00021 2.52831 61 B 7 S Cor( 1S) 1.99917 -6.65191 62 B 7 S Val( 2S) 0.62929 0.06989 63 B 7 S Ryd( 3S) 0.00092 0.77064 64 B 7 S Ryd( 4S) 0.00018 3.14017 65 B 7 px Val( 2p) 0.37015 0.01422 66 B 7 px Ryd( 3p) 0.00048 0.44323 67 B 7 py Val( 2p) 0.68987 0.19732 68 B 7 py Ryd( 3p) 0.00366 0.57888 69 B 7 pz Val( 2p) 0.54934 0.19361 70 B 7 pz Ryd( 3p) 0.00447 0.49247 71 B 7 dxy Ryd( 3d) 0.00072 1.52564 72 B 7 dxz Ryd( 3d) 0.00102 1.56182 73 B 7 dyz Ryd( 3d) 0.00150 2.20011 74 B 7 dx2y2 Ryd( 3d) 0.00081 1.97060 75 B 7 dz2 Ryd( 3d) 0.00146 2.01990 76 H 8 S Val( 1S) 1.07588 0.00981 77 H 8 S Ryd( 2S) 0.00025 0.73760 78 H 8 px Ryd( 2p) 0.00001 2.22579 79 H 8 py Ryd( 2p) 0.00031 2.82173 80 H 8 pz Ryd( 2p) 0.00011 2.54011 81 B 9 S Cor( 1S) 1.99917 -6.65191 82 B 9 S Val( 2S) 0.62929 0.06989 83 B 9 S Ryd( 3S) 0.00092 0.77064 84 B 9 S Ryd( 4S) 0.00018 3.14017 85 B 9 px Val( 2p) 0.37015 0.01422 86 B 9 px Ryd( 3p) 0.00048 0.44323 87 B 9 py Val( 2p) 0.68987 0.19732 88 B 9 py Ryd( 3p) 0.00366 0.57888 89 B 9 pz Val( 2p) 0.54934 0.19361 90 B 9 pz Ryd( 3p) 0.00447 0.49247 91 B 9 dxy Ryd( 3d) 0.00072 1.52564 92 B 9 dxz Ryd( 3d) 0.00102 1.56182 93 B 9 dyz Ryd( 3d) 0.00150 2.20011 94 B 9 dx2y2 Ryd( 3d) 0.00081 1.97060 95 B 9 dz2 Ryd( 3d) 0.00146 2.01990 96 H 10 S Val( 1S) 1.07588 0.00981 97 H 10 S Ryd( 2S) 0.00025 0.73760 98 H 10 px Ryd( 2p) 0.00001 2.22579 99 H 10 py Ryd( 2p) 0.00031 2.82173 100 H 10 pz Ryd( 2p) 0.00011 2.54011 101 B 11 S Cor( 1S) 1.99917 -6.65191 102 B 11 S Val( 2S) 0.62929 0.06989 103 B 11 S Ryd( 3S) 0.00092 0.77063 104 B 11 S Ryd( 4S) 0.00018 3.14017 105 B 11 px Val( 2p) 0.37015 0.01422 106 B 11 px Ryd( 3p) 0.00048 0.44322 107 B 11 py Val( 2p) 0.47907 0.19175 108 B 11 py Ryd( 3p) 0.00487 0.44927 109 B 11 pz Val( 2p) 0.76014 0.19918 110 B 11 pz Ryd( 3p) 0.00326 0.62205 111 B 11 dxy Ryd( 3d) 0.00118 1.57991 112 B 11 dxz Ryd( 3d) 0.00057 1.50754 113 B 11 dyz Ryd( 3d) 0.00190 2.02946 114 B 11 dx2y2 Ryd( 3d) 0.00073 1.95057 115 B 11 dz2 Ryd( 3d) 0.00113 2.21058 116 H 12 S Val( 1S) 1.07588 0.00981 117 H 12 S Ryd( 2S) 0.00025 0.73760 118 H 12 px Ryd( 2p) 0.00001 2.22580 119 H 12 py Ryd( 2p) 0.00001 2.39930 120 H 12 pz Ryd( 2p) 0.00042 2.96254 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43212 0.00000 0.56559 0.00228 0.56788 H 2 0.43212 0.00000 0.56559 0.00228 0.56788 H 3 0.43212 0.00000 0.56560 0.00228 0.56788 N 4 -1.10251 1.99943 6.09830 0.00478 8.10251 N 5 -1.10251 1.99943 6.09830 0.00478 8.10251 N 6 -1.10251 1.99943 6.09830 0.00478 8.10251 B 7 0.74696 1.99917 2.23865 0.01522 4.25304 H 8 -0.07657 0.00000 1.07588 0.00069 1.07657 B 9 0.74696 1.99917 2.23865 0.01522 4.25304 H 10 -0.07657 0.00000 1.07588 0.00069 1.07657 B 11 0.74695 1.99917 2.23865 0.01523 4.25305 H 12 -0.07657 0.00000 1.07588 0.00069 1.07657 ======================================================================= * Total * 0.00000 11.99579 29.93527 0.06894 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93527 ( 99.7842% of 30) Natural Minimal Basis 41.93106 ( 99.8359% of 42) Natural Rydberg Basis 0.06894 ( 0.1641% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 0.57) H 3 1S( 0.57) N 4 [core]2S( 1.38)2p( 4.72) N 5 [core]2S( 1.38)2p( 4.72) N 6 [core]2S( 1.38)2p( 4.72) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 8 1S( 1.08) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 10 1S( 1.08) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 12 1S( 1.08) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69813 1.30187 6 12 0 3 3 3 0.03 2(2) 1.90 40.69813 1.30187 6 12 0 3 3 3 0.03 3(1) 1.80 41.27958 0.72042 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28378 ( 97.613% of 30) ================== ============================ Total Lewis 41.27958 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67714 ( 1.612% of 42) Rydberg non-Lewis 0.04329 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72042 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98494) BD ( 1) H 1 - N 5 ( 28.07%) 0.5298* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0256 0.0148 ( 71.93%) 0.8481* N 5 s( 22.85%)p 3.37( 77.12%)d 0.00( 0.03%) -0.0002 0.4779 -0.0114 0.0006 0.0000 0.0000 0.7604 0.0113 -0.4390 -0.0065 0.0000 0.0000 -0.0105 -0.0134 0.0007 2. (1.98494) BD ( 1) H 2 - N 6 ( 28.07%) 0.5298* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 -0.0256 -0.0148 ( 71.93%) 0.8481* N 6 s( 22.85%)p 3.37( 77.12%)d 0.00( 0.03%) 0.0002 -0.4779 0.0114 -0.0006 0.0000 0.0000 0.7604 0.0113 0.4390 0.0065 0.0000 0.0000 -0.0105 0.0134 -0.0007 3. (1.98494) BD ( 1) H 3 - N 4 ( 28.07%) 0.5298* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 0.0000 -0.0295 ( 71.93%) 0.8481* N 4 s( 22.85%)p 3.37( 77.12%)d 0.00( 0.03%) -0.0002 0.4779 -0.0114 0.0006 0.0000 0.0000 0.0000 0.0000 0.8781 0.0131 0.0000 0.0000 0.0000 -0.0042 0.0165 4. (1.98436) BD ( 1) N 4 - B 7 ( 76.47%) 0.8745* N 4 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 0.0000 0.0000 0.7071 -0.0001 0.3381 -0.0160 0.0000 0.0000 -0.0057 0.0095 -0.0005 ( 23.53%) 0.4851* B 7 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 0.0000 0.0000 -0.7258 -0.0212 -0.3934 -0.0539 0.0000 0.0000 -0.0360 0.0315 0.0134 5. (1.98436) BD ( 1) N 4 - B 9 ( 76.47%) 0.8745* N 4 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 0.0000 0.0000 0.7071 -0.0001 -0.3381 0.0160 0.0000 0.0000 -0.0057 -0.0095 0.0005 ( 23.53%) 0.4851* B 9 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 0.0000 0.0000 -0.7258 -0.0212 0.3934 0.0539 0.0000 0.0000 -0.0360 -0.0315 -0.0134 6. (1.82091) BD ( 2) N 4 - B 9 ( 88.21%) 0.9392* N 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0046 0.0000 0.0000 0.0000 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0314 0.0000 0.0000 0.0000 0.0000 -0.0574 0.0220 0.0000 0.0000 0.0000 7. (1.98436) BD ( 1) N 5 - B 9 ( 76.47%) 0.8745* N 5 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6207 0.0043 -0.0001 0.0000 0.0000 0.0607 0.0138 0.7814 -0.0080 0.0000 0.0000 0.0009 -0.0038 0.0104 ( 23.53%) 0.4851* B 9 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 0.0000 0.0000 -0.0222 0.0360 -0.8252 -0.0453 0.0000 0.0000 0.0056 0.0046 0.0491 8. (1.98436) BD ( 1) N 5 - B 11 ( 76.47%) 0.8745* N 5 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 0.0000 0.0000 0.6463 -0.0139 0.4433 0.0079 0.0000 0.0000 -0.0066 0.0088 -0.0018 ( 23.53%) 0.4851* B 11 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 0.0000 0.0000 -0.7036 -0.0573 -0.4319 0.0085 0.0000 0.0000 -0.0417 0.0266 0.0049 9. (1.82091) BD ( 2) N 5 - B 11 ( 88.21%) 0.9392* N 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0043 0.0019 0.0000 0.0000 0.0000 ( 11.79%) 0.3433* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0314 0.0000 0.0000 0.0000 0.0000 0.0477 0.0387 0.0000 0.0000 0.0000 10. (1.98436) BD ( 1) N 6 - B 7 ( 76.47%) 0.8745* N 6 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6207 0.0043 -0.0001 0.0000 0.0000 -0.0607 -0.0138 0.7814 -0.0080 0.0000 0.0000 -0.0009 -0.0038 0.0104 ( 23.53%) 0.4851* B 7 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 0.0000 0.0000 0.0222 -0.0360 -0.8252 -0.0453 0.0000 0.0000 -0.0056 0.0046 0.0491 11. (1.82090) BD ( 2) N 6 - B 7 ( 88.21%) 0.9392* N 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0038 0.0028 0.0000 0.0000 0.0000 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0314 0.0000 0.0000 0.0000 0.0000 0.0096 -0.0607 0.0000 0.0000 0.0000 12. (1.98436) BD ( 1) N 6 - B 11 ( 76.47%) 0.8745* N 6 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 0.0000 0.0000 -0.6463 0.0139 0.4433 0.0079 0.0000 0.0000 0.0066 0.0088 -0.0018 ( 23.53%) 0.4851* B 11 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 0.0000 0.0000 0.7036 0.0573 -0.4319 0.0085 0.0000 0.0000 0.0417 0.0266 0.0049 13. (1.98669) BD ( 1) B 7 - H 8 ( 45.97%) 0.6780* B 7 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 0.0000 0.0000 -0.6842 0.0233 0.3950 -0.0135 0.0000 0.0000 -0.0204 -0.0144 -0.0053 ( 54.03%) 0.7351* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0166 -0.0096 14. (1.98669) BD ( 1) B 9 - H 10 ( 45.97%) 0.6780* B 9 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 0.0000 0.0000 0.6842 -0.0233 0.3950 -0.0135 0.0000 0.0000 0.0204 -0.0144 -0.0053 ( 54.03%) 0.7351* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 -0.0166 -0.0096 15. (1.98669) BD ( 1) B 11 - H 12 ( 45.97%) 0.6780* B 11 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.7901 0.0270 0.0000 0.0000 0.0000 0.0033 0.0253 ( 54.03%) 0.7351* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0000 0.0192 16. (1.99943) CR ( 1) N 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99943) CR ( 1) N 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99943) CR ( 1) N 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99917) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1036 -0.0598 23. (0.00039) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 24. (0.00035) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.8660 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.91( 98.48%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 -0.1036 -0.0598 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 0.8660 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.91( 98.48%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.0000 0.1196 31. (0.00039) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 32. (0.00035) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.91( 98.48%) 34. (0.00156) RY*( 1) N 4 s( 0.70%)p99.99( 92.50%)d 9.74( 6.80%) 0.0000 -0.0250 0.0777 -0.0179 0.0000 0.0000 0.0000 0.0000 0.0039 0.9618 0.0000 0.0000 0.0000 -0.1307 -0.2257 35. (0.00095) RY*( 2) N 4 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 36. (0.00010) RY*( 3) N 4 s( 81.31%)p 0.00( 0.12%)d 0.23( 18.57%) 0.0000 -0.0044 0.8810 0.1923 0.0000 0.0000 0.0000 0.0000 0.0051 0.0347 0.0000 0.0000 0.0000 0.0096 0.4308 37. (0.00009) RY*( 4) N 4 s( 0.00%)p 1.00( 58.13%)d 0.72( 41.87%) 38. (0.00004) RY*( 5) N 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00003) RY*( 6) N 4 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 40. (0.00002) RY*( 7) N 4 s( 99.88%)p 0.00( 0.12%)d 0.00( 0.00%) 41. (0.00001) RY*( 8) N 4 s( 18.17%)p 0.30( 5.46%)d 4.20( 76.38%) 42. (0.00001) RY*( 9) N 4 s( 0.02%)p78.63( 1.77%)d99.99( 98.20%) 43. (0.00000) RY*(10) N 4 s( 0.00%)p 1.00( 41.87%)d 1.39( 58.13%) 44. (0.00156) RY*( 1) N 5 s( 0.70%)p99.99( 92.50%)d 9.74( 6.80%) 0.0000 -0.0250 0.0777 -0.0179 0.0000 0.0000 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2258 0.0649 0.1131 45. (0.00095) RY*( 2) N 5 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 -0.0423 -0.0733 46. (0.00010) RY*( 3) N 5 s( 81.31%)p 0.00( 0.12%)d 0.23( 18.57%) 0.0000 -0.0044 0.8810 0.1923 0.0000 0.0000 0.0044 0.0300 -0.0026 -0.0173 0.0000 0.0000 -0.3273 -0.2738 -0.0601 47. (0.00009) RY*( 4) N 5 s( 0.00%)p 1.00( 58.12%)d 0.72( 41.88%) 48. (0.00004) RY*( 5) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00002) RY*( 6) N 5 s( 99.88%)p 0.00( 0.11%)d 0.00( 0.01%) 50. (0.00001) RY*( 7) N 5 s( 11.56%)p 0.51( 5.93%)d 7.14( 82.51%) 51. (0.00002) RY*( 8) N 5 s( 6.41%)p 0.09( 0.55%)d14.51( 93.04%) 52. (0.00002) RY*( 9) N 5 s( 0.22%)p 7.75( 1.72%)d99.99( 98.05%) 53. (0.00000) RY*(10) N 5 s( 0.00%)p 1.00( 41.87%)d 1.39( 58.13%) 54. (0.00156) RY*( 1) N 6 s( 0.70%)p99.99( 92.50%)d 9.74( 6.80%) 0.0000 -0.0250 0.0777 -0.0179 0.0000 0.0000 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2258 0.0649 0.1131 55. (0.00095) RY*( 2) N 6 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 -0.0423 -0.0733 56. (0.00010) RY*( 3) N 6 s( 81.31%)p 0.00( 0.12%)d 0.23( 18.57%) 0.0000 -0.0044 0.8810 0.1923 0.0000 0.0000 -0.0044 -0.0300 -0.0026 -0.0173 0.0000 0.0000 0.3273 -0.2738 -0.0601 57. (0.00009) RY*( 4) N 6 s( 0.00%)p 1.00( 58.12%)d 0.72( 41.88%) 58. (0.00004) RY*( 5) N 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 59. (0.00002) RY*( 6) N 6 s( 99.88%)p 0.00( 0.11%)d 0.00( 0.01%) 60. (0.00001) RY*( 7) N 6 s( 11.56%)p 0.51( 5.93%)d 7.14( 82.51%) 61. (0.00002) RY*( 8) N 6 s( 6.41%)p 0.09( 0.55%)d14.51( 93.04%) 62. (0.00002) RY*( 9) N 6 s( 0.22%)p 7.75( 1.72%)d99.99( 98.05%) 63. (0.00000) RY*(10) N 6 s( 0.00%)p 1.00( 41.87%)d 1.39( 58.13%) 64. (0.00333) RY*( 1) B 7 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0052 0.0135 0.0299 0.0000 0.0000 0.0350 0.7743 -0.0202 -0.4470 0.0000 0.0000 -0.3830 -0.1523 -0.1674 65. (0.00273) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0410 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0065 -0.0057 -0.0098 66. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0477 -0.0160 0.0000 0.0000 0.0000 0.0000 0.4913 0.8695 0.0000 0.0000 0.0000 67. (0.00072) RY*( 4) B 7 s( 86.74%)p 0.03( 3.03%)d 0.12( 10.23%) 0.0000 0.0145 0.9312 0.0054 0.0000 0.0000 0.0257 -0.1484 -0.0149 0.0857 0.0000 0.0000 -0.2758 -0.0534 -0.1530 68. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0288 0.0089 0.0499 0.0155 0.0000 0.0000 -0.4991 0.4322 0.7486 69. (0.00021) RY*( 6) B 7 s( 86.70%)p 0.02( 1.84%)d 0.13( 11.46%) 0.0000 -0.0031 0.1351 0.9213 0.0000 0.0000 -0.0067 0.1173 0.0039 -0.0677 0.0000 0.0000 0.2929 0.0967 0.1394 70. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.06%)d 0.59( 36.94%) 0.0000 0.0000 0.0000 0.0000 0.0023 0.7941 0.0000 0.0000 0.0000 0.0000 0.5352 -0.2879 0.0000 0.0000 0.0000 71. (0.00000) RY*( 8) B 7 s( 24.82%)p 0.53( 13.11%)d 2.50( 62.07%) 72. (0.00001) RY*( 9) B 7 s( 1.65%)p 1.28( 2.11%)d58.42( 96.24%) 73. (0.00000) RY*(10) B 7 s( 0.00%)p 1.00( 37.06%)d 1.70( 62.94%) 74. (0.00025) RY*( 1) H 8 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0304 0.0175 75. (0.00001) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 76. (0.00001) RY*( 3) H 8 s( 0.12%)p99.99( 99.88%) 77. (0.00001) RY*( 4) H 8 s( 0.04%)p99.99( 99.96%) 78. (0.00333) RY*( 1) B 9 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0052 0.0135 0.0299 0.0000 0.0000 -0.0350 -0.7743 -0.0202 -0.4470 0.0000 0.0000 0.3830 -0.1523 -0.1674 79. (0.00273) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0410 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0065 -0.0057 -0.0098 80. (0.00202) RY*( 3) B 9 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 -0.0477 0.0161 0.0000 0.0000 0.0000 0.0000 -0.5074 0.8602 0.0000 0.0000 0.0000 81. (0.00072) RY*( 4) B 9 s( 86.74%)p 0.03( 3.03%)d 0.12( 10.23%) 0.0000 0.0145 0.9312 0.0054 0.0000 0.0000 -0.0257 0.1484 -0.0149 0.0857 0.0000 0.0000 0.2758 -0.0534 -0.1530 82. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0089 0.0499 0.0155 0.0000 0.0000 0.4991 0.4322 0.7486 83. (0.00021) RY*( 6) B 9 s( 86.70%)p 0.02( 1.84%)d 0.13( 11.46%) 0.0000 -0.0031 0.1351 0.9213 0.0000 0.0000 0.0067 -0.1173 0.0039 -0.0677 0.0000 0.0000 -0.2929 0.0967 0.1394 84. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.06%)d 0.59( 36.94%) 0.0000 0.0000 0.0000 0.0000 0.0023 0.7941 0.0000 0.0000 0.0000 0.0000 -0.5169 -0.3196 0.0000 0.0000 0.0000 85. (0.00000) RY*( 8) B 9 s( 24.82%)p 0.53( 13.11%)d 2.50( 62.07%) 86. (0.00001) RY*( 9) B 9 s( 1.65%)p 1.28( 2.11%)d58.42( 96.24%) 87. (0.00000) RY*(10) B 9 s( 0.00%)p 1.00( 37.06%)d 1.70( 62.94%) 88. (0.00025) RY*( 1) H 10 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 0.0304 0.0175 89. (0.00001) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 90. (0.00001) RY*( 3) H 10 s( 0.12%)p99.99( 99.88%) 91. (0.00001) RY*( 4) H 10 s( 0.04%)p99.99( 99.96%) 92. (0.00333) RY*( 1) B 11 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0052 0.0136 0.0299 0.0000 0.0000 0.0000 0.0000 0.0404 0.8941 0.0000 0.0000 0.0000 0.1794 0.4071 93. (0.00273) RY*( 2) B 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0819 0.9966 0.0000 0.0000 0.0000 0.0000 0.0131 0.0000 0.0000 94. (0.00202) RY*( 3) B 11 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 -0.0477 0.0161 0.0000 0.0000 0.0000 0.0000 0.9987 0.0093 0.0000 0.0000 0.0000 95. (0.00072) RY*( 4) B 11 s( 86.74%)p 0.03( 3.03%)d 0.12( 10.23%) 0.0000 0.0145 0.9312 0.0054 0.0000 0.0000 0.0000 0.0000 0.0297 -0.1714 0.0000 0.0000 0.0000 0.1854 0.2606 96. (0.00042) RY*( 5) B 11 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0577 -0.0179 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 97. (0.00021) RY*( 6) B 11 s( 86.70%)p 0.02( 1.84%)d 0.13( 11.46%) 0.0000 -0.0031 0.1350 0.9213 0.0000 0.0000 0.0000 0.0000 -0.0077 0.1354 0.0000 0.0000 0.0000 -0.1570 -0.2999 98. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.06%)d 0.59( 36.94%) 0.0000 0.0000 0.0000 0.0000 0.0024 0.7941 0.0000 0.0000 0.0000 0.0000 -0.0183 0.6075 0.0000 0.0000 0.0000 99. (0.00000) RY*( 8) B 11 s( 0.00%)p 1.00( 37.06%)d 1.70( 62.94%) 100. (0.00001) RY*( 9) B 11 s( 4.39%)p 0.25( 1.11%)d21.54( 94.50%) 101. (0.00000) RY*(10) B 11 s( 22.08%)p 0.64( 14.10%)d 2.89( 63.81%) 102. (0.00025) RY*( 1) H 12 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 0.0000 -0.0351 103. (0.00001) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 104. (0.00001) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 4) H 12 s( 0.16%)p99.99( 99.84%) 106. (0.01232) BD*( 1) H 1 - N 5 ( 71.93%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0256 0.0148 ( 28.07%) -0.5298* N 5 s( 22.85%)p 3.37( 77.12%)d 0.00( 0.03%) -0.0002 0.4779 -0.0114 0.0006 0.0000 0.0000 0.7604 0.0113 -0.4390 -0.0065 0.0000 0.0000 -0.0105 -0.0134 0.0007 107. (0.01232) BD*( 1) H 2 - N 6 ( 71.93%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 -0.0256 -0.0148 ( 28.07%) -0.5298* N 6 s( 22.85%)p 3.37( 77.12%)d 0.00( 0.03%) 0.0002 -0.4779 0.0114 -0.0006 0.0000 0.0000 0.7604 0.0113 0.4390 0.0065 0.0000 0.0000 -0.0105 0.0134 -0.0007 108. (0.01232) BD*( 1) H 3 - N 4 ( 71.93%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 0.0000 -0.0295 ( 28.07%) -0.5298* N 4 s( 22.85%)p 3.37( 77.12%)d 0.00( 0.03%) -0.0002 0.4779 -0.0114 0.0006 0.0000 0.0000 0.0000 0.0000 0.8781 0.0131 0.0000 0.0000 0.0000 -0.0042 0.0165 109. (0.01541) BD*( 1) N 4 - B 7 ( 23.53%) 0.4851* N 4 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 0.0000 0.0000 -0.7071 0.0001 -0.3381 0.0160 0.0000 0.0000 0.0057 -0.0095 0.0005 ( 76.47%) -0.8745* B 7 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 0.0000 0.0000 0.7258 0.0212 0.3934 0.0539 0.0000 0.0000 0.0360 -0.0315 -0.0134 110. (0.01541) BD*( 1) N 4 - B 9 ( 23.53%) 0.4851* N 4 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 0.0000 0.0000 -0.7071 0.0001 0.3381 -0.0160 0.0000 0.0000 0.0057 0.0095 -0.0005 ( 76.47%) -0.8745* B 9 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 0.0000 0.0000 0.7258 0.0212 -0.3934 -0.0539 0.0000 0.0000 0.0360 0.0315 0.0134 111. (0.17641) BD*( 2) N 4 - B 9 ( 11.79%) 0.3433* N 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0046 0.0000 0.0000 0.0000 ( 88.21%) -0.9392* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0314 0.0000 0.0000 0.0000 0.0000 0.0574 -0.0220 0.0000 0.0000 0.0000 112. (0.01541) BD*( 1) N 5 - B 9 ( 23.53%) 0.4851* N 5 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6207 -0.0043 0.0001 0.0000 0.0000 -0.0607 -0.0138 -0.7814 0.0080 0.0000 0.0000 -0.0009 0.0038 -0.0104 ( 76.47%) -0.8745* B 9 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 0.0000 0.0000 0.0222 -0.0360 0.8252 0.0453 0.0000 0.0000 -0.0056 -0.0046 -0.0491 113. (0.01541) BD*( 1) N 5 - B 11 ( 23.53%) 0.4851* N 5 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 0.0000 0.0000 -0.6463 0.0139 -0.4433 -0.0079 0.0000 0.0000 0.0066 -0.0088 0.0018 ( 76.47%) -0.8745* B 11 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 0.0000 0.0000 0.7036 0.0573 0.4319 -0.0085 0.0000 0.0000 0.0417 -0.0266 -0.0049 114. (0.17642) BD*( 2) N 5 - B 11 ( 11.79%) 0.3433* N 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0043 -0.0019 0.0000 0.0000 0.0000 ( 88.21%) -0.9392* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0314 0.0000 0.0000 0.0000 0.0000 -0.0477 -0.0387 0.0000 0.0000 0.0000 115. (0.01541) BD*( 1) N 6 - B 7 ( 23.53%) 0.4851* N 6 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6207 -0.0043 0.0001 0.0000 0.0000 0.0607 0.0138 -0.7814 0.0080 0.0000 0.0000 0.0009 0.0038 -0.0104 ( 76.47%) -0.8745* B 7 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 0.0000 0.0000 -0.0222 0.0360 0.8252 0.0453 0.0000 0.0000 0.0056 -0.0046 -0.0491 116. (0.17641) BD*( 2) N 6 - B 7 ( 11.79%) 0.3433* N 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0038 -0.0028 0.0000 0.0000 0.0000 ( 88.21%) -0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0314 0.0000 0.0000 0.0000 0.0000 -0.0096 0.0607 0.0000 0.0000 0.0000 117. (0.01541) BD*( 1) N 6 - B 11 ( 23.53%) 0.4851* N 6 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 0.0000 0.0000 0.6463 -0.0139 -0.4433 -0.0079 0.0000 0.0000 -0.0066 -0.0088 0.0018 ( 76.47%) -0.8745* B 11 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 0.0000 0.0000 -0.7036 -0.0573 0.4319 -0.0085 0.0000 0.0000 -0.0417 -0.0266 -0.0049 118. (0.00616) BD*( 1) B 7 - H 8 ( 54.03%) 0.7351* B 7 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 0.0000 0.0000 -0.6842 0.0233 0.3950 -0.0135 0.0000 0.0000 -0.0204 -0.0144 -0.0053 ( 45.97%) -0.6780* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0166 -0.0096 119. (0.00616) BD*( 1) B 9 - H 10 ( 54.03%) 0.7351* B 9 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 0.0000 0.0000 0.6842 -0.0233 0.3950 -0.0135 0.0000 0.0000 0.0204 -0.0144 -0.0053 ( 45.97%) -0.6780* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 -0.0166 -0.0096 120. (0.00616) BD*( 1) B 11 - H 12 ( 54.03%) 0.7351* B 11 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.7901 0.0270 0.0000 0.0000 0.0000 0.0033 0.0253 ( 45.97%) -0.6780* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0000 0.0192 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 4. BD ( 1) N 4 - B 7 118.6 270.0 114.5 270.0 4.1 59.1 90.0 2.3 5. BD ( 1) N 4 - B 9 118.6 90.0 114.5 90.0 4.1 59.1 270.0 2.3 6. BD ( 2) N 4 - B 9 118.6 90.0 90.0 0.0 90.0 90.0 0.0 90.0 7. BD ( 1) N 5 - B 9 1.4 90.0 5.5 90.0 4.1 179.1 90.0 2.3 8. BD ( 1) N 5 - B 11 121.4 270.0 125.5 270.0 4.1 60.9 90.0 2.3 9. BD ( 2) N 5 - B 11 121.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 10. BD ( 1) N 6 - B 7 1.4 270.0 5.5 270.0 4.1 179.1 270.0 2.3 11. BD ( 2) N 6 - B 7 1.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 12. BD ( 1) N 6 - B 11 121.4 90.0 125.5 90.0 4.1 60.9 270.0 2.3 111. BD*( 2) N 4 - B 9 118.6 90.0 90.0 0.0 90.0 90.0 0.0 90.0 114. BD*( 2) N 5 - B 11 121.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 116. BD*( 2) N 6 - B 7 1.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 5 / 78. RY*( 1) B 9 0.90 1.53 0.033 1. BD ( 1) H 1 - N 5 / 92. RY*( 1) B 11 0.90 1.53 0.033 1. BD ( 1) H 1 - N 5 /110. BD*( 1) N 4 - B 9 1.83 1.12 0.040 1. BD ( 1) H 1 - N 5 /112. BD*( 1) N 5 - B 9 1.13 1.12 0.032 1. BD ( 1) H 1 - N 5 /113. BD*( 1) N 5 - B 11 1.13 1.12 0.032 1. BD ( 1) H 1 - N 5 /117. BD*( 1) N 6 - B 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 6 / 64. RY*( 1) B 7 0.90 1.53 0.033 2. BD ( 1) H 2 - N 6 / 92. RY*( 1) B 11 0.90 1.53 0.033 2. BD ( 1) H 2 - N 6 /109. BD*( 1) N 4 - B 7 1.83 1.12 0.040 2. BD ( 1) H 2 - N 6 /113. BD*( 1) N 5 - B 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 6 /115. BD*( 1) N 6 - B 7 1.13 1.12 0.032 2. BD ( 1) H 2 - N 6 /117. BD*( 1) N 6 - B 11 1.13 1.12 0.032 3. BD ( 1) H 3 - N 4 / 64. RY*( 1) B 7 0.90 1.53 0.033 3. BD ( 1) H 3 - N 4 / 78. RY*( 1) B 9 0.90 1.53 0.033 3. BD ( 1) H 3 - N 4 /109. BD*( 1) N 4 - B 7 1.13 1.12 0.032 3. BD ( 1) H 3 - N 4 /110. BD*( 1) N 4 - B 9 1.13 1.12 0.032 3. BD ( 1) H 3 - N 4 /112. BD*( 1) N 5 - B 9 1.83 1.12 0.040 3. BD ( 1) H 3 - N 4 /115. BD*( 1) N 6 - B 7 1.83 1.12 0.040 4. BD ( 1) N 4 - B 7 / 79. RY*( 2) B 9 1.29 1.11 0.034 4. BD ( 1) N 4 - B 7 /107. BD*( 1) H 2 - N 6 1.89 1.18 0.042 4. BD ( 1) N 4 - B 7 /108. BD*( 1) H 3 - N 4 1.64 1.18 0.039 4. BD ( 1) N 4 - B 7 /110. BD*( 1) N 4 - B 9 5.01 1.19 0.069 4. BD ( 1) N 4 - B 7 /112. BD*( 1) N 5 - B 9 0.63 1.19 0.024 4. BD ( 1) N 4 - B 7 /119. BD*( 1) B 9 - H 10 1.52 1.20 0.038 5. BD ( 1) N 4 - B 9 / 65. RY*( 2) B 7 1.29 1.11 0.034 5. BD ( 1) N 4 - B 9 /106. BD*( 1) H 1 - N 5 1.89 1.18 0.042 5. BD ( 1) N 4 - B 9 /108. BD*( 1) H 3 - N 4 1.64 1.18 0.039 5. BD ( 1) N 4 - B 9 /109. BD*( 1) N 4 - B 7 5.01 1.19 0.069 5. BD ( 1) N 4 - B 9 /115. BD*( 1) N 6 - B 7 0.63 1.19 0.024 5. BD ( 1) N 4 - B 9 /118. BD*( 1) B 7 - H 8 1.52 1.20 0.038 6. BD ( 2) N 4 - B 9 / 31. RY*( 2) H 3 0.74 2.54 0.040 6. BD ( 2) N 4 - B 9 / 66. RY*( 3) B 7 0.95 1.85 0.039 6. BD ( 2) N 4 - B 9 / 70. RY*( 7) B 7 1.17 1.08 0.033 6. BD ( 2) N 4 - B 9 /111. BD*( 2) N 4 - B 9 0.72 0.33 0.014 6. BD ( 2) N 4 - B 9 /116. BD*( 2) N 6 - B 7 37.59 0.33 0.100 7. BD ( 1) N 5 - B 9 / 93. RY*( 2) B 11 1.29 1.11 0.034 7. BD ( 1) N 5 - B 9 /106. BD*( 1) H 1 - N 5 1.64 1.18 0.039 7. BD ( 1) N 5 - B 9 /108. BD*( 1) H 3 - N 4 1.89 1.18 0.042 7. BD ( 1) N 5 - B 9 /113. BD*( 1) N 5 - B 11 5.01 1.19 0.069 7. BD ( 1) N 5 - B 9 /117. BD*( 1) N 6 - B 11 0.63 1.19 0.024 7. BD ( 1) N 5 - B 9 /120. BD*( 1) B 11 - H 12 1.52 1.20 0.038 8. BD ( 1) N 5 - B 11 / 79. RY*( 2) B 9 1.29 1.11 0.034 8. BD ( 1) N 5 - B 11 /106. BD*( 1) H 1 - N 5 1.64 1.18 0.039 8. BD ( 1) N 5 - B 11 /107. BD*( 1) H 2 - N 6 1.89 1.18 0.042 8. BD ( 1) N 5 - B 11 /110. BD*( 1) N 4 - B 9 0.63 1.19 0.024 8. BD ( 1) N 5 - B 11 /112. BD*( 1) N 5 - B 9 5.01 1.19 0.069 8. BD ( 1) N 5 - B 11 /119. BD*( 1) B 9 - H 10 1.52 1.20 0.038 9. BD ( 2) N 5 - B 11 / 23. RY*( 2) H 1 0.74 2.54 0.040 9. BD ( 2) N 5 - B 11 / 80. RY*( 3) B 9 0.95 1.85 0.039 9. BD ( 2) N 5 - B 11 / 84. RY*( 7) B 9 1.17 1.08 0.033 9. BD ( 2) N 5 - B 11 /111. BD*( 2) N 4 - B 9 37.59 0.33 0.100 9. BD ( 2) N 5 - B 11 /114. BD*( 2) N 5 - B 11 0.72 0.33 0.014 10. BD ( 1) N 6 - B 7 / 93. RY*( 2) B 11 1.29 1.11 0.034 10. BD ( 1) N 6 - B 7 /107. BD*( 1) H 2 - N 6 1.64 1.18 0.039 10. BD ( 1) N 6 - B 7 /108. BD*( 1) H 3 - N 4 1.89 1.18 0.042 10. BD ( 1) N 6 - B 7 /113. BD*( 1) N 5 - B 11 0.63 1.19 0.024 10. BD ( 1) N 6 - B 7 /117. BD*( 1) N 6 - B 11 5.01 1.19 0.069 10. BD ( 1) N 6 - B 7 /120. BD*( 1) B 11 - H 12 1.52 1.20 0.038 11. BD ( 2) N 6 - B 7 / 27. RY*( 2) H 2 0.74 2.54 0.040 11. BD ( 2) N 6 - B 7 / 94. RY*( 3) B 11 0.95 1.85 0.039 11. BD ( 2) N 6 - B 7 / 98. RY*( 7) B 11 1.17 1.08 0.033 11. BD ( 2) N 6 - B 7 /114. BD*( 2) N 5 - B 11 37.59 0.33 0.100 11. BD ( 2) N 6 - B 7 /116. BD*( 2) N 6 - B 7 0.72 0.33 0.014 12. BD ( 1) N 6 - B 11 / 65. RY*( 2) B 7 1.29 1.11 0.034 12. BD ( 1) N 6 - B 11 /106. BD*( 1) H 1 - N 5 1.89 1.18 0.042 12. BD ( 1) N 6 - B 11 /107. BD*( 1) H 2 - N 6 1.64 1.18 0.039 12. BD ( 1) N 6 - B 11 /109. BD*( 1) N 4 - B 7 0.63 1.19 0.024 12. BD ( 1) N 6 - B 11 /115. BD*( 1) N 6 - B 7 5.01 1.19 0.069 12. BD ( 1) N 6 - B 11 /118. BD*( 1) B 7 - H 8 1.52 1.20 0.038 13. BD ( 1) B 7 - H 8 / 34. RY*( 1) N 4 0.70 1.88 0.032 13. BD ( 1) B 7 - H 8 / 54. RY*( 1) N 6 0.70 1.88 0.032 13. BD ( 1) B 7 - H 8 /110. BD*( 1) N 4 - B 9 3.39 0.91 0.050 13. BD ( 1) B 7 - H 8 /117. BD*( 1) N 6 - B 11 3.39 0.91 0.050 14. BD ( 1) B 9 - H 10 / 34. RY*( 1) N 4 0.70 1.88 0.032 14. BD ( 1) B 9 - H 10 / 44. RY*( 1) N 5 0.70 1.88 0.032 14. BD ( 1) B 9 - H 10 /109. BD*( 1) N 4 - B 7 3.39 0.91 0.050 14. BD ( 1) B 9 - H 10 /113. BD*( 1) N 5 - B 11 3.39 0.91 0.050 15. BD ( 1) B 11 - H 12 / 44. RY*( 1) N 5 0.70 1.88 0.032 15. BD ( 1) B 11 - H 12 / 54. RY*( 1) N 6 0.70 1.88 0.032 15. BD ( 1) B 11 - H 12 /112. BD*( 1) N 5 - B 9 3.39 0.91 0.050 15. BD ( 1) B 11 - H 12 /115. BD*( 1) N 6 - B 7 3.39 0.91 0.050 16. CR ( 1) N 4 / 65. RY*( 2) B 7 1.82 14.56 0.145 16. CR ( 1) N 4 / 79. RY*( 2) B 9 1.82 14.56 0.145 16. CR ( 1) N 4 /109. BD*( 1) N 4 - B 7 0.75 14.64 0.094 16. CR ( 1) N 4 /110. BD*( 1) N 4 - B 9 0.75 14.64 0.094 17. CR ( 1) N 5 / 79. RY*( 2) B 9 1.82 14.56 0.145 17. CR ( 1) N 5 / 93. RY*( 2) B 11 1.82 14.56 0.145 17. CR ( 1) N 5 /112. BD*( 1) N 5 - B 9 0.75 14.64 0.094 17. CR ( 1) N 5 /113. BD*( 1) N 5 - B 11 0.75 14.64 0.094 18. CR ( 1) N 6 / 65. RY*( 2) B 7 1.82 14.56 0.145 18. CR ( 1) N 6 / 93. RY*( 2) B 11 1.82 14.56 0.145 18. CR ( 1) N 6 /115. BD*( 1) N 6 - B 7 0.75 14.64 0.094 18. CR ( 1) N 6 /117. BD*( 1) N 6 - B 11 0.75 14.64 0.094 19. CR ( 1) B 7 /107. BD*( 1) H 2 - N 6 0.95 7.14 0.074 19. CR ( 1) B 7 /108. BD*( 1) H 3 - N 4 0.95 7.14 0.074 19. CR ( 1) B 7 /110. BD*( 1) N 4 - B 9 2.03 7.16 0.108 19. CR ( 1) B 7 /117. BD*( 1) N 6 - B 11 2.03 7.16 0.108 20. CR ( 1) B 9 /106. BD*( 1) H 1 - N 5 0.95 7.14 0.074 20. CR ( 1) B 9 /108. BD*( 1) H 3 - N 4 0.95 7.14 0.074 20. CR ( 1) B 9 /109. BD*( 1) N 4 - B 7 2.03 7.16 0.108 20. CR ( 1) B 9 /113. BD*( 1) N 5 - B 11 2.03 7.16 0.108 21. CR ( 1) B 11 /106. BD*( 1) H 1 - N 5 0.95 7.14 0.074 21. CR ( 1) B 11 /107. BD*( 1) H 2 - N 6 0.95 7.14 0.074 21. CR ( 1) B 11 /112. BD*( 1) N 5 - B 9 2.03 7.16 0.108 21. CR ( 1) B 11 /115. BD*( 1) N 6 - B 7 2.03 7.16 0.108 111. BD*( 2) N 4 - B 9 / 80. RY*( 3) B 9 0.52 1.51 0.084 111. BD*( 2) N 4 - B 9 / 84. RY*( 7) B 9 1.60 0.75 0.104 114. BD*( 2) N 5 - B 11 / 94. RY*( 3) B 11 0.52 1.51 0.084 114. BD*( 2) N 5 - B 11 / 98. RY*( 7) B 11 1.60 0.75 0.104 116. BD*( 2) N 6 - B 7 / 66. RY*( 3) B 7 0.52 1.51 0.084 116. BD*( 2) N 6 - B 7 / 70. RY*( 7) B 7 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - N 5 1.98494 -0.61507 110(v),117(v),112(g),113(g) 78(v),92(v) 2. BD ( 1) H 2 - N 6 1.98494 -0.61507 109(v),113(v),115(g),117(g) 64(v),92(v) 3. BD ( 1) H 3 - N 4 1.98494 -0.61507 112(v),115(v),109(g),110(g) 64(v),78(v) 4. BD ( 1) N 4 - B 7 1.98436 -0.68877 110(g),107(v),108(g),119(v) 79(v),112(v) 5. BD ( 1) N 4 - B 9 1.98436 -0.68877 109(g),106(v),108(g),118(v) 65(v),115(v) 6. BD ( 2) N 4 - B 9 1.82091 -0.27147 116(v),70(v),66(v),31(v) 111(g) 7. BD ( 1) N 5 - B 9 1.98436 -0.68877 113(g),108(v),106(g),120(v) 93(v),117(v) 8. BD ( 1) N 5 - B 11 1.98436 -0.68877 112(g),107(v),106(g),119(v) 79(v),110(v) 9. BD ( 2) N 5 - B 11 1.82091 -0.27147 111(v),84(v),80(v),23(v) 114(g) 10. BD ( 1) N 6 - B 7 1.98436 -0.68877 117(g),108(v),107(g),120(v) 93(v),113(v) 11. BD ( 2) N 6 - B 7 1.82090 -0.27147 114(v),98(v),94(v),27(v) 116(g) 12. BD ( 1) N 6 - B 11 1.98436 -0.68877 115(g),106(v),107(g),118(v) 65(v),109(v) 13. BD ( 1) B 7 - H 8 1.98669 -0.40370 110(v),117(v),34(v),54(v) 14. BD ( 1) B 9 - H 10 1.98669 -0.40370 109(v),113(v),34(v),44(v) 15. BD ( 1) B 11 - H 12 1.98669 -0.40370 112(v),115(v),44(v),54(v) 16. CR ( 1) N 4 1.99943 -14.13100 65(v),79(v),109(g),110(g) 17. CR ( 1) N 5 1.99943 -14.13100 79(v),93(v),112(g),113(g) 18. CR ( 1) N 6 1.99943 -14.13100 65(v),93(v),115(g),117(g) 19. CR ( 1) B 7 1.99917 -6.65254 110(v),117(v),107(v),108(v) 20. CR ( 1) B 9 1.99917 -6.65254 109(v),113(v),106(v),108(v) 21. CR ( 1) B 11 1.99917 -6.65254 112(v),115(v),106(v),107(v) 22. RY*( 1) H 1 0.00102 0.69888 23. RY*( 2) H 1 0.00039 2.26813 24. RY*( 3) H 1 0.00035 2.51045 25. RY*( 4) H 1 0.00001 3.01256 26. RY*( 1) H 2 0.00102 0.69888 27. RY*( 2) H 2 0.00039 2.26813 28. RY*( 3) H 2 0.00035 2.51045 29. RY*( 4) H 2 0.00001 3.01256 30. RY*( 1) H 3 0.00102 0.69888 31. RY*( 2) H 3 0.00039 2.26813 32. RY*( 3) H 3 0.00035 2.51045 33. RY*( 4) H 3 0.00001 3.01256 34. RY*( 1) N 4 0.00156 1.47223 35. RY*( 2) N 4 0.00095 1.19007 36. RY*( 3) N 4 0.00010 2.12530 37. RY*( 4) N 4 0.00009 1.25243 38. RY*( 5) N 4 0.00004 1.98311 39. RY*( 6) N 4 0.00003 2.50528 40. RY*( 7) N 4 0.00002 3.40548 41. RY*( 8) N 4 0.00001 2.34503 42. RY*( 9) N 4 0.00001 2.40527 43. RY*( 10) N 4 0.00000 1.51170 44. RY*( 1) N 5 0.00156 1.47223 45. RY*( 2) N 5 0.00095 1.19007 46. RY*( 3) N 5 0.00010 2.12534 47. RY*( 4) N 5 0.00009 1.25249 48. RY*( 5) N 5 0.00004 1.98311 49. RY*( 6) N 5 0.00002 3.41143 50. RY*( 7) N 5 0.00001 2.48037 51. RY*( 8) N 5 0.00002 2.28976 52. RY*( 9) N 5 0.00002 2.47946 53. RY*( 10) N 5 0.00000 1.51165 54. RY*( 1) N 6 0.00156 1.47223 55. RY*( 2) N 6 0.00095 1.19007 56. RY*( 3) N 6 0.00010 2.12534 57. RY*( 4) N 6 0.00009 1.25249 58. RY*( 5) N 6 0.00004 1.98311 59. RY*( 6) N 6 0.00002 3.41143 60. RY*( 7) N 6 0.00001 2.48037 61. RY*( 8) N 6 0.00002 2.28976 62. RY*( 9) N 6 0.00002 2.47946 63. RY*( 10) N 6 0.00000 1.51165 64. RY*( 1) B 7 0.00333 0.91875 65. RY*( 2) B 7 0.00273 0.42617 66. RY*( 3) B 7 0.00202 1.57591 67. RY*( 4) B 7 0.00072 0.92310 68. RY*( 5) B 7 0.00042 2.00885 69. RY*( 6) B 7 0.00021 2.77988 70. RY*( 7) B 7 0.00012 0.81226 71. RY*( 8) B 7 0.00000 2.20940 72. RY*( 9) B 7 0.00001 1.84862 73. RY*( 10) B 7 0.00000 1.14193 74. RY*( 1) H 8 0.00025 0.73527 75. RY*( 2) H 8 0.00001 2.22579 76. RY*( 3) H 8 0.00001 2.82156 77. RY*( 4) H 8 0.00001 2.53993 78. RY*( 1) B 9 0.00333 0.91875 79. RY*( 2) B 9 0.00273 0.42617 80. RY*( 3) B 9 0.00202 1.57590 81. RY*( 4) B 9 0.00072 0.92310 82. RY*( 5) B 9 0.00042 2.00885 83. RY*( 6) B 9 0.00021 2.77988 84. RY*( 7) B 9 0.00012 0.81226 85. RY*( 8) B 9 0.00000 2.20940 86. RY*( 9) B 9 0.00001 1.84862 87. RY*( 10) B 9 0.00000 1.14193 88. RY*( 1) H 10 0.00025 0.73527 89. RY*( 2) H 10 0.00001 2.22579 90. RY*( 3) H 10 0.00001 2.82156 91. RY*( 4) H 10 0.00001 2.53993 92. RY*( 1) B 11 0.00333 0.91874 93. RY*( 2) B 11 0.00273 0.42617 94. RY*( 3) B 11 0.00202 1.57591 95. RY*( 4) B 11 0.00072 0.92305 96. RY*( 5) B 11 0.00042 2.00885 97. RY*( 6) B 11 0.00021 2.77992 98. RY*( 7) B 11 0.00012 0.81223 99. RY*( 8) B 11 0.00000 1.14195 100. RY*( 9) B 11 0.00001 2.01650 101. RY*( 10) B 11 0.00000 2.04150 102. RY*( 1) H 12 0.00025 0.73527 103. RY*( 2) H 12 0.00001 2.22580 104. RY*( 3) H 12 0.00001 2.39930 105. RY*( 4) H 12 0.00001 2.96219 106. BD*( 1) H 1 - N 5 0.01232 0.49161 107. BD*( 1) H 2 - N 6 0.01232 0.49161 108. BD*( 1) H 3 - N 4 0.01232 0.49161 109. BD*( 1) N 4 - B 7 0.01541 0.50515 110. BD*( 1) N 4 - B 9 0.01541 0.50515 111. BD*( 2) N 4 - B 9 0.17641 0.06319 116(v),114(v),84(g),80(g) 112. BD*( 1) N 5 - B 9 0.01541 0.50515 113. BD*( 1) N 5 - B 11 0.01541 0.50515 114. BD*( 2) N 5 - B 11 0.17642 0.06319 116(v),111(v),98(g),94(g) 115. BD*( 1) N 6 - B 7 0.01541 0.50515 116. BD*( 2) N 6 - B 7 0.17641 0.06319 111(v),114(v),70(g),66(g) 117. BD*( 1) N 6 - B 11 0.01541 0.50515 118. BD*( 1) B 7 - H 8 0.00616 0.50906 119. BD*( 1) B 9 - H 10 0.00616 0.50906 120. BD*( 1) B 11 - H 12 0.00616 0.50907 ------------------------------- Total Lewis 41.27958 ( 98.2847%) Valence non-Lewis 0.67714 ( 1.6122%) Rydberg non-Lewis 0.04329 ( 0.1031%) ------------------------------- 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 --- -0.0008 0.0004 0.0011 5.4370 6.0114 8.0002 Low frequencies --- 289.8759 289.9500 404.4254 Diagonal vibrational polarizability: 14.1745329 7.3695519 7.3696085 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 A2 B1 B1 Frequencies -- 289.8756 289.9498 404.4254 Red. masses -- 2.9303 2.9303 1.9290 Frc consts -- 0.1451 0.1451 0.1859 IR Inten -- 0.0000 0.0000 23.8250 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 0.00 0.00 -0.13 0.00 0.00 -0.16 0.00 0.00 2 1 -0.23 0.00 0.00 -0.13 0.00 0.00 -0.16 0.00 0.00 3 1 0.00 0.00 0.00 0.27 0.00 0.00 -0.16 0.00 0.00 4 7 0.00 0.00 0.00 0.24 0.00 0.00 0.13 0.00 0.00 5 7 0.21 0.00 0.00 -0.12 0.00 0.00 0.13 0.00 0.00 6 7 -0.21 0.00 0.00 -0.12 0.00 0.00 0.13 0.00 0.00 7 5 0.20 0.00 0.00 -0.11 0.00 0.00 -0.10 0.00 0.00 8 1 0.60 0.00 0.00 -0.35 0.00 0.00 -0.53 0.00 0.00 9 5 -0.20 0.00 0.00 -0.11 0.00 0.00 -0.10 0.00 0.00 10 1 -0.60 0.00 0.00 -0.35 0.00 0.00 -0.53 0.00 0.00 11 5 0.00 0.00 0.00 0.23 0.00 0.00 -0.10 0.00 0.00 12 1 0.00 0.00 0.00 0.70 0.00 0.00 -0.53 0.00 0.00 4 5 6 A1 B2 A2 Frequencies -- 525.0008 525.0060 709.2253 Red. masses -- 6.4546 6.4545 1.1569 Frc consts -- 1.0482 1.0482 0.3429 IR Inten -- 0.6382 0.6374 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.08 0.22 0.00 0.32 -0.08 -0.69 0.00 0.00 2 1 0.00 0.08 0.22 0.00 0.32 0.08 0.69 0.00 0.00 3 1 0.00 0.00 0.36 0.00 0.18 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.37 0.00 -0.18 0.00 0.00 0.00 0.00 5 7 0.00 -0.24 -0.04 0.00 0.23 -0.24 0.06 0.00 0.00 6 7 0.00 0.24 -0.04 0.00 0.23 0.24 -0.06 0.00 0.00 7 5 0.00 0.21 0.01 0.00 -0.24 0.21 -0.05 0.00 0.00 8 1 0.00 0.05 -0.28 0.00 -0.33 0.05 0.11 0.00 0.00 9 5 0.00 -0.21 0.01 0.00 -0.24 -0.21 0.05 0.00 0.00 10 1 0.00 -0.05 -0.28 0.00 -0.33 -0.05 -0.11 0.00 0.00 11 5 0.00 0.00 -0.36 0.00 0.13 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.36 0.00 -0.25 0.00 0.00 0.00 0.00 7 8 9 B1 B1 A1 Frequencies -- 709.3199 732.0536 864.4180 Red. masses -- 1.1569 1.2598 7.4061 Frc consts -- 0.3429 0.3978 3.2605 IR Inten -- 0.0008 60.8144 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.40 0.00 0.00 0.56 0.00 0.00 0.00 0.36 -0.21 2 1 -0.40 0.00 0.00 0.56 0.00 0.00 0.00 -0.36 -0.21 3 1 0.80 0.00 0.00 0.57 0.00 0.00 0.00 0.00 0.41 4 7 -0.07 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.41 5 7 0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.35 -0.20 6 7 0.04 0.00 0.00 0.02 0.00 0.00 0.00 -0.35 -0.20 7 5 -0.03 0.00 0.00 -0.09 0.00 0.00 0.00 -0.01 0.00 8 1 0.07 0.00 0.00 0.08 0.00 0.00 0.00 -0.02 0.01 9 5 -0.03 0.00 0.00 -0.09 0.00 0.00 0.00 0.01 0.00 10 1 0.07 0.00 0.00 0.08 0.00 0.00 0.00 0.02 0.01 11 5 0.05 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 12 1 -0.13 0.00 0.00 0.08 0.00 0.00 0.00 0.00 -0.02 10 11 12 B1 A2 B1 Frequencies -- 928.6045 928.6208 937.5820 Red. masses -- 1.4791 1.4791 1.4565 Frc consts -- 0.7515 0.7515 0.7544 IR Inten -- 0.0003 0.0000 235.2076 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.00 0.00 -0.16 0.00 0.00 -0.27 0.00 0.00 2 1 -0.09 0.00 0.00 0.16 0.00 0.00 -0.27 0.00 0.00 3 1 0.18 0.00 0.00 0.00 0.00 0.00 -0.27 0.00 0.00 4 7 -0.05 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 5 7 0.03 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 6 7 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 7 5 0.08 0.00 0.00 0.14 0.00 0.00 -0.10 0.00 0.00 8 1 -0.39 0.00 0.00 -0.67 0.00 0.00 0.50 0.00 0.00 9 5 0.08 0.00 0.00 -0.14 0.00 0.00 -0.10 0.00 0.00 10 1 -0.39 0.00 0.00 0.67 0.00 0.00 0.50 0.00 0.00 11 5 -0.17 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 12 1 0.78 0.00 0.00 0.00 0.00 0.00 0.49 0.00 0.00 13 14 15 A1 B2 A1 Frequencies -- 945.0498 945.0750 945.0947 Red. masses -- 1.6789 1.6498 5.4005 Frc consts -- 0.8834 0.8682 2.8421 IR Inten -- 0.0031 0.0032 0.0001 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.18 0.22 0.00 -0.01 -0.18 0.00 -0.06 -0.06 2 1 0.00 -0.18 0.22 0.00 -0.01 0.18 0.00 0.06 -0.06 3 1 0.00 0.00 -0.10 0.00 -0.33 0.00 0.00 0.00 0.02 4 7 0.00 0.00 -0.09 0.00 -0.05 0.00 0.00 0.00 0.03 5 7 0.00 0.06 0.01 0.00 0.05 -0.06 0.00 -0.01 -0.01 6 7 0.00 -0.06 0.01 0.00 0.05 0.06 0.00 0.01 -0.01 7 5 0.00 0.13 0.03 0.00 0.07 -0.10 0.00 0.30 -0.20 8 1 0.00 0.39 0.47 0.00 -0.07 -0.36 0.00 0.25 -0.34 9 5 0.00 -0.13 0.03 0.00 0.07 0.10 0.00 -0.30 -0.20 10 1 0.00 -0.39 0.47 0.00 -0.07 0.36 0.00 -0.25 -0.34 11 5 0.00 0.00 -0.10 0.00 -0.11 0.00 0.00 0.00 0.42 12 1 0.00 0.00 -0.10 0.00 -0.70 0.00 0.00 0.00 0.44 16 17 18 B2 A1 B2 Frequencies -- 1052.5317 1080.6655 1080.6903 Red. masses -- 1.0303 1.2567 1.2568 Frc consts -- 0.6725 0.8647 0.8648 IR Inten -- 0.0000 0.2052 0.2042 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.15 0.26 0.00 0.28 0.45 0.00 0.13 0.28 2 1 0.00 0.15 -0.26 0.00 -0.28 0.45 0.00 0.13 -0.28 3 1 0.00 -0.30 0.00 0.00 0.00 -0.04 0.00 0.62 0.00 4 7 0.00 -0.02 0.00 0.00 0.00 -0.04 0.00 0.09 0.00 5 7 0.00 0.01 0.02 0.00 0.06 0.06 0.00 0.00 0.06 6 7 0.00 0.01 -0.02 0.00 -0.06 0.06 0.00 0.00 -0.06 7 5 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 -0.05 0.01 8 1 0.00 0.25 0.43 0.00 -0.20 -0.40 0.00 -0.17 -0.20 9 5 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.05 -0.01 10 1 0.00 0.25 -0.43 0.00 0.20 -0.40 0.00 -0.17 0.20 11 5 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 -0.02 0.00 12 1 0.00 -0.49 0.00 0.00 0.00 -0.05 0.00 -0.52 0.00 19 20 21 B2 B2 A1 Frequencies -- 1245.8807 1313.6475 1400.3025 Red. masses -- 4.2873 1.4752 1.9432 Frc consts -- 3.9209 1.4999 2.2449 IR Inten -- 0.0000 0.0000 10.0040 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.19 0.33 0.00 -0.26 -0.44 0.00 -0.23 -0.48 2 1 0.00 0.19 -0.33 0.00 -0.26 0.44 0.00 0.23 -0.48 3 1 0.00 -0.38 0.00 0.00 0.51 0.00 0.00 0.00 -0.09 4 7 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 0.00 -0.08 5 7 0.00 0.07 0.13 0.00 0.05 0.09 0.00 0.07 0.04 6 7 0.00 0.07 -0.13 0.00 0.05 -0.09 0.00 -0.07 0.04 7 5 0.00 0.14 0.25 0.00 0.01 0.01 0.00 0.12 0.13 8 1 0.00 -0.14 -0.25 0.00 0.12 0.21 0.00 -0.16 -0.38 9 5 0.00 0.14 -0.25 0.00 0.01 -0.01 0.00 -0.12 0.13 10 1 0.00 -0.14 0.25 0.00 0.12 -0.21 0.00 0.16 -0.37 11 5 0.00 -0.29 0.00 0.00 -0.02 0.00 0.00 0.00 -0.08 12 1 0.00 0.29 0.00 0.00 -0.25 0.00 0.00 0.00 -0.10 22 23 24 B2 A1 B2 Frequencies -- 1400.3406 1492.3003 1492.3096 Red. masses -- 1.9433 4.2622 4.2609 Frc consts -- 2.2452 5.5924 5.5908 IR Inten -- 10.0351 495.1650 495.1416 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.22 -0.23 0.00 -0.30 -0.43 0.00 -0.08 -0.30 2 1 0.00 -0.22 0.23 0.00 0.30 -0.43 0.00 -0.08 0.30 3 1 0.00 -0.61 0.00 0.00 0.00 0.09 0.00 -0.60 0.00 4 7 0.00 0.07 0.00 0.00 0.00 0.09 0.00 0.28 0.00 5 7 0.00 -0.04 0.07 0.00 0.08 0.24 0.00 0.14 0.08 6 7 0.00 -0.04 -0.07 0.00 -0.08 0.24 0.00 0.14 -0.08 7 5 0.00 -0.01 0.12 0.00 -0.04 -0.24 0.00 -0.20 -0.04 8 1 0.00 -0.19 -0.16 0.00 0.20 0.14 0.00 -0.09 0.20 9 5 0.00 -0.01 -0.12 0.00 0.04 -0.24 0.00 -0.20 0.04 10 1 0.00 -0.19 0.16 0.00 -0.20 0.14 0.00 -0.09 -0.20 11 5 0.00 0.20 0.00 0.00 0.00 -0.17 0.00 -0.27 0.00 12 1 0.00 -0.47 0.00 0.00 0.00 -0.20 0.00 0.25 0.00 25 26 27 A1 B2 A1 Frequencies -- 2637.4599 2637.4814 2647.4276 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5029 4.5030 4.5463 IR Inten -- 284.3691 284.3673 0.0006 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 5 0.00 -0.03 0.02 0.00 -0.06 0.03 0.00 0.05 -0.03 8 1 0.00 0.35 -0.20 0.00 0.61 -0.35 0.00 -0.50 0.29 9 5 0.00 0.03 0.02 0.00 -0.06 -0.03 0.00 -0.05 -0.03 10 1 0.00 -0.35 -0.20 0.00 0.61 0.35 0.00 0.50 0.29 11 5 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.06 12 1 0.00 0.00 -0.81 0.00 0.00 0.00 0.00 0.00 -0.57 28 29 30 A1 A1 B2 Frequencies -- 3643.2123 3645.0120 3645.0449 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4211 8.4240 8.4241 IR Inten -- 0.0065 40.1490 40.1568 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.49 -0.29 0.00 -0.36 0.21 0.00 0.61 -0.35 2 1 0.00 -0.49 -0.29 0.00 0.36 0.21 0.00 0.61 0.35 3 1 0.00 0.00 0.59 0.00 0.00 0.81 0.00 0.00 0.00 4 7 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.00 5 7 0.00 -0.04 0.02 0.00 0.03 -0.01 0.00 -0.04 0.03 6 7 0.00 0.04 0.02 0.00 -0.03 -0.01 0.00 -0.04 -0.03 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 5 and mass 11.00931 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 -- 342.56355 342.56364 685.12720 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26834 5.26834 2.63417 Zero-point vibrational energy 245794.4 (Joules/Mol) 58.74626 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 417.07 417.17 581.88 755.36 755.37 (Kelvin) 1020.42 1020.55 1053.26 1243.70 1336.05 1336.08 1348.97 1359.71 1359.75 1359.78 1514.36 1554.83 1554.87 1792.54 1890.04 2014.72 2014.78 2147.08 2147.10 3794.71 3794.74 3809.05 5241.76 5244.35 5244.40 Zero-point correction= 0.093618 (Hartree/Particle) Thermal correction to Energy= 0.098828 Thermal correction to Enthalpy= 0.099772 Thermal correction to Gibbs Free Energy= 0.066147 Sum of electronic and zero-point Energies= -242.590981 Sum of electronic and thermal Energies= -242.585771 Sum of electronic and thermal Enthalpies= -242.584827 Sum of electronic and thermal Free Energies= -242.618451 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.015 20.442 70.769 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 24.512 Vibrational 60.238 14.480 7.164 Vibration 1 0.686 1.693 1.475 Vibration 2 0.686 1.692 1.474 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.195 0.598 Vibration 5 0.880 1.195 0.598 Q Log10(Q) Ln(Q) Total Bot 0.375269D-30 -30.425658 -70.057665 Total V=0 0.432115D+13 12.635600 29.094544 Vib (Bot) 0.257656D-42 -42.588959 -98.064703 Vib (Bot) 1 0.659753D+00 -0.180619 -0.415890 Vib (Bot) 2 0.659558D+00 -0.180747 -0.416186 Vib (Bot) 3 0.439283D+00 -0.357256 -0.822612 Vib (Bot) 4 0.306042D+00 -0.514218 -1.184032 Vib (Bot) 5 0.306038D+00 -0.514225 -1.184046 Vib (V=0) 0.296687D+01 0.472298 1.087506 Vib (V=0) 1 0.132781D+01 0.123137 0.283533 Vib (V=0) 2 0.132766D+01 0.123086 0.283416 Vib (V=0) 3 0.116556D+01 0.066534 0.153201 Vib (V=0) 4 0.108623D+01 0.035921 0.082710 Vib (V=0) 5 0.108622D+01 0.035920 0.082708 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.507508D+05 4.705443 10.834683 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000037483 -0.000021358 0.000000000 2 1 0.000037483 -0.000021358 0.000000000 3 1 0.000000000 0.000042983 0.000000000 4 7 0.000000000 -0.000410975 0.000000000 5 7 0.000343949 0.000209798 0.000000000 6 7 -0.000343949 0.000209798 0.000000000 7 5 0.000374244 0.000216423 0.000000000 8 1 -0.000122201 -0.000070649 0.000000000 9 5 -0.000374244 0.000216423 0.000000000 10 1 0.000122201 -0.000070649 0.000000000 11 5 0.000000000 -0.000440801 0.000000000 12 1 0.000000000 0.000140365 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440801 RMS 0.000176915 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 --- 0.00864 0.00865 0.01380 0.02648 0.03936 Eigenvalues --- 0.03936 0.04352 0.04713 0.04713 0.05456 Eigenvalues --- 0.05456 0.08136 0.08136 0.13838 0.16588 Eigenvalues --- 0.16590 0.17009 0.17468 0.22402 0.32840 Eigenvalues --- 0.32841 0.59991 0.59994 0.71440 0.74275 Eigenvalues --- 0.99768 0.99771 1.15248 1.15248 1.15476 Angle between quadratic step and forces= 39.67 degrees. ClnCor: largest displacement from symmetrization is 7.97D-12 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.53D-28 for atom 12. TrRot= 0.000000 -0.000001 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 -3.95970 -0.00004 0.00000 0.00059 0.00059 -3.95911 Y1 -2.28613 -0.00002 0.00000 0.00036 0.00036 -2.28577 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.95970 0.00004 0.00000 -0.00059 -0.00059 3.95911 Y2 -2.28613 -0.00002 0.00000 0.00036 0.00036 -2.28577 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 4.57227 0.00004 0.00000 -0.00073 -0.00073 4.57154 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 2.66437 -0.00041 0.00000 -0.00089 -0.00089 2.66347 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -2.30741 0.00034 0.00000 0.00074 0.00074 -2.30667 Y5 -1.33219 0.00021 0.00000 0.00044 0.00044 -1.33174 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 2.30741 -0.00034 0.00000 -0.00074 -0.00074 2.30667 Y6 -1.33219 0.00021 0.00000 0.00044 0.00044 -1.33174 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 2.37365 0.00037 0.00000 0.00066 0.00066 2.37431 Y7 1.37043 0.00022 0.00000 0.00038 0.00038 1.37081 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 4.33012 -0.00012 0.00000 0.00008 0.00008 4.33019 Y8 2.49999 -0.00007 0.00000 0.00006 0.00006 2.50005 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -2.37365 -0.00037 0.00000 -0.00066 -0.00066 -2.37431 Y9 1.37043 0.00022 0.00000 0.00038 0.00038 1.37081 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -4.33012 0.00012 0.00000 -0.00008 -0.00008 -4.33019 Y10 2.49999 -0.00007 0.00000 0.00006 0.00006 2.50005 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 -2.74086 -0.00044 0.00000 -0.00076 -0.00076 -2.74162 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 -4.99999 0.00014 0.00000 -0.00010 -0.00010 -5.00009 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000177 0.000300 YES Maximum Displacement 0.000895 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-9.634566D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-121|Freq|RB3LYP|6-31G(d,p)|B3H6N3|JC5516|24 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine||borazine frequency optimisation||0,1|H,-2.095 384,-1.20977,0.|H,2.095384,-1.20977,0.|H,0.,2.419541,0.|N,0.,1.409923, 0.|N,-1.221029,-0.704962,0.|N,1.221029,-0.704962,0.|B,1.256082,0.72519 9,0.|H,2.2914,1.32294,0.|B,-1.256082,0.725199,0.|H,-2.2914,1.32294,0.| B,0.,-1.450399,0.|H,0.,-2.64588,0.||Version=EM64W-G09RevD.01|State=1-A 1|HF=-242.6845987|RMSD=3.986e-009|RMSF=1.769e-004|ZeroPoint=0.0936181| Thermal=0.0988279|Dipole=0.,0.0000062,0.|DipoleDeriv=0.1416197,-0.0234 351,0.,-0.0234258,0.1686809,0.,0.,0.,0.2574675,0.1416197,0.0234351,0., 0.0234258,0.1686809,0.,0.,0.,0.2574675,0.1821974,0.,0.,0.,0.1280855,0. ,0.,0.,0.2574558,-1.3276714,0.,0.,0.,-0.6499452,0.,0.,0.,-0.4849126,-0 .819338,0.2934294,0.,0.2934057,-1.15821,0.,0.,0.,-0.4848779,-0.819338, 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FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 3 minutes 58.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 17:43:47 2018.