Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8888. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jj1516\Desktop\Y2 MO Lab\Aromaticity Project\Borazine\ 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 OPT 1 D3H_FREQ ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -1.2564 0.72538 0. H -2.29141 1.32295 0. B 1.2564 0.72538 0. H 2.29141 1.32295 0. B 0. -1.45076 0. H 0. -2.64589 0. N 0. 1.40948 0. H 0. 2.41918 0. N 1.22065 -0.70474 0. H 2.09507 -1.20959 0. N -1.22065 -0.70474 0. H -2.09507 -1.20959 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 -1.256397 0.725381 0.000000 2 1 0 -2.291407 1.322945 0.000000 3 5 0 1.256397 0.725381 0.000000 4 1 0 2.291407 1.322945 0.000000 5 5 0 0.000000 -1.450763 0.000000 6 1 0 0.000000 -2.645889 0.000000 7 7 0 0.000000 1.409484 0.000000 8 1 0 0.000000 2.419180 0.000000 9 7 0 1.220649 -0.704742 0.000000 10 1 0 2.095071 -1.209590 0.000000 11 7 0 -1.220649 -0.704742 0.000000 12 1 0 -2.095071 -1.209590 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195127 0.000000 3 B 2.512794 3.597777 0.000000 4 H 3.597777 4.582814 1.195127 0.000000 5 B 2.512794 3.597777 2.512794 3.597777 0.000000 6 H 3.597776 4.582815 3.597776 4.582815 1.195126 7 N 1.430570 2.293041 1.430570 2.293041 2.860247 8 H 2.108907 2.540133 2.108907 2.540133 3.869943 9 N 2.860246 4.055373 1.430570 2.293041 1.430570 10 H 3.869942 5.065069 2.108907 2.540134 2.108907 11 N 1.430570 2.293041 2.860246 4.055373 1.430570 12 H 2.108907 2.540134 3.869942 5.065069 2.108907 6 7 8 9 10 6 H 0.000000 7 N 4.055373 0.000000 8 H 5.065069 1.009696 0.000000 9 N 2.293041 2.441298 3.353934 0.000000 10 H 2.540133 3.353934 4.190143 1.009696 0.000000 11 N 2.293041 2.441298 3.353934 2.441298 3.353934 12 H 2.540133 3.353934 4.190143 3.353934 4.190142 11 12 11 N 0.000000 12 H 1.009696 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 1.256397 0.725381 0.000000 2 1 0 2.291407 1.322945 0.000000 3 5 0 -1.256397 0.725381 0.000000 4 1 0 -2.291407 1.322945 0.000000 5 5 0 0.000000 -1.450762 0.000000 6 1 0 0.000000 -2.645889 0.000000 7 7 0 0.000000 1.409484 0.000000 8 1 0 0.000000 2.419180 0.000000 9 7 0 -1.220649 -0.704742 0.000000 10 1 0 -2.095071 -1.209590 0.000000 11 7 0 1.220649 -0.704742 0.000000 12 1 0 2.095071 -1.209590 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689512 5.2689512 2.6344756 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 197.7520716507 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -242.684599203 A.U. after 11 cycles NFock= 11 Conv=0.36D-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=33414918. 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 2.84D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 1.38D-04 2.15D-03. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 6.90D-07 1.44D-04. 9 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.58D-09 7.30D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.49D-12 3.50D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 6.67D-09 XBig12= 7.07D-15 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 8.90D-16 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 -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88857 -0.83517 -0.83517 -0.55139 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43406 -0.43406 -0.43202 Alpha occ. eigenvalues -- -0.38643 -0.36135 -0.31990 -0.31990 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08950 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16898 0.19643 0.19643 0.24255 Alpha virt. eigenvalues -- 0.27185 0.27185 0.28691 0.34560 0.34560 Alpha virt. eigenvalues -- 0.42103 0.45506 0.45506 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55310 0.55310 0.63684 0.67020 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88032 0.88496 0.88909 Alpha virt. eigenvalues -- 0.88909 1.02088 1.07213 1.07213 1.09347 Alpha virt. eigenvalues -- 1.11094 1.12891 1.20967 1.20967 1.24715 Alpha virt. eigenvalues -- 1.24715 1.30849 1.30849 1.31023 1.42172 Alpha virt. eigenvalues -- 1.42172 1.49848 1.66277 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80272 1.80272 1.84805 1.84805 1.91407 Alpha virt. eigenvalues -- 1.93280 1.93280 1.98909 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29927 2.32504 2.33076 2.33076 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35666 2.37699 2.37699 2.44112 Alpha virt. eigenvalues -- 2.47262 2.49607 2.49607 2.59837 2.59837 Alpha virt. eigenvalues -- 2.71130 2.71130 2.73531 2.90041 2.90041 Alpha virt. eigenvalues -- 2.90131 3.11341 3.14802 3.14802 3.15224 Alpha virt. eigenvalues -- 3.44211 3.44211 3.56583 3.62923 3.62923 Alpha virt. eigenvalues -- 4.02049 4.16633 4.16633 4.31304 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74679 1 1 B 1S 0.00000 0.00000 0.00001 0.57325 0.70198 2 2S -0.00010 0.00006 0.00022 0.03277 0.03997 3 2PX 0.00001 -0.00028 -0.00025 -0.00139 -0.00105 4 2PY 0.00028 0.00032 -0.00015 -0.00080 -0.00054 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00041 -0.00024 -0.00054 -0.00460 -0.00844 7 3PX -0.00002 0.00022 0.00007 -0.00490 0.00198 8 3PY -0.00022 -0.00023 0.00004 -0.00283 0.00169 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00002 0.00019 0.00011 -0.00456 -0.00672 11 4YY -0.00021 -0.00008 0.00021 -0.00478 -0.00603 12 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 -0.00726 13 4XY 0.00000 -0.00013 -0.00009 0.00022 -0.00025 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 -0.00052 17 2S 0.00000 0.00000 0.00006 0.00410 -0.00031 18 3PX -0.00001 0.00001 0.00002 0.00001 -0.00010 19 3PY -0.00001 0.00000 0.00001 0.00001 -0.00011 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S 0.00000 0.00000 0.00001 0.57325 -0.70198 22 2S 0.00010 0.00006 0.00022 0.03277 -0.03997 23 2PX 0.00001 0.00028 0.00025 0.00139 -0.00105 24 2PY -0.00028 0.00032 -0.00015 -0.00080 0.00054 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.00041 -0.00024 -0.00054 -0.00460 0.00844 27 3PX -0.00002 -0.00022 -0.00007 0.00490 0.00198 28 3PY 0.00022 -0.00023 0.00004 -0.00283 -0.00169 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.00002 0.00019 0.00011 -0.00456 0.00672 31 4YY 0.00021 -0.00008 0.00021 -0.00478 0.00603 32 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 0.00726 33 4XY 0.00000 0.00013 0.00009 -0.00022 -0.00025 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 0.00001 0.00000 0.00001 -0.00061 0.00052 37 2S 0.00000 0.00000 0.00006 0.00410 0.00031 38 3PX -0.00001 -0.00001 -0.00002 -0.00001 -0.00010 39 3PY 0.00001 0.00000 0.00001 0.00001 0.00011 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 0.00000 0.00001 0.57325 0.00000 42 2S 0.00000 -0.00012 0.00022 0.03277 0.00000 43 2PX -0.00048 0.00000 0.00000 0.00000 -0.00011 44 2PY 0.00000 -0.00017 0.00029 0.00160 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 0.00048 -0.00054 -0.00460 0.00000 47 3PX 0.00036 0.00000 0.00000 0.00000 -0.00094 48 3PY 0.00000 0.00015 -0.00008 0.00566 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00000 -0.00018 0.00025 -0.00489 0.00000 51 4YY 0.00000 -0.00004 0.00007 -0.00446 0.00000 52 4ZZ 0.00000 0.00005 -0.00006 -0.00588 0.00000 53 4XY -0.00023 0.00000 0.00000 0.00000 0.00044 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 0.00000 -0.00001 0.00001 -0.00061 0.00000 57 2S 0.00000 0.00000 0.00006 0.00410 0.00000 58 3PX 0.00001 0.00000 0.00000 0.00000 0.00009 59 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00000 62 2S 0.00000 0.02840 0.02017 0.00097 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00027 64 2PY 0.00000 0.00038 0.00025 -0.00038 0.00000 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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0.00000 0.00000 -0.00092 0.00000 106 3S -0.00109 -0.00396 0.00000 0.00000 0.00031 107 3PX -0.00396 -0.00414 0.00000 0.00000 0.00055 108 3PY 0.00000 0.00000 0.00207 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 110 4XX 0.00031 0.00055 0.00000 0.00000 0.00000 111 4YY -0.00005 -0.00009 0.00000 0.00000 0.00000 112 4ZZ -0.00001 -0.00004 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00004 0.00010 0.00001 0.00000 0.00000 117 2S 0.00057 0.00127 0.00006 0.00000 -0.00002 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 0.00049 92 4ZZ 0.00010 0.00060 93 4XY 0.00000 0.00000 0.00065 94 4XZ 0.00000 0.00000 0.00000 0.00007 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 96 10 H 1S -0.00076 -0.00103 0.00213 0.00000 0.00000 97 2S -0.00051 -0.00096 0.00029 0.00000 0.00000 98 3PX -0.00007 -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 0.21647 97 2S 0.07938 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 0.50631 104 2PY 0.00000 0.00000 0.00000 0.53802 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 106 3S -0.03114 0.30352 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.11307 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.11646 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 0.41240 107 3PX 0.00000 0.09578 108 3PY 0.00000 0.00000 0.09664 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 0.04687 0.05340 0.01780 0.00000 0.00190 117 2S 0.00345 0.03410 0.01137 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 0.21647 117 2S 0.07938 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 0.63445 4 2PY 0.61136 5 2PZ 0.25165 6 3S 0.24548 7 3PX 0.09918 8 3PY 0.05926 9 3PZ 0.16727 10 4XX 0.02597 11 4YY 0.02927 12 4ZZ -0.02133 13 4XY 0.02979 14 4XZ 0.00820 15 4YZ 0.01361 16 2 H 1S 0.52870 17 2S 0.55201 18 3PX 0.00395 19 3PY 0.00160 20 3PZ 0.00052 21 3 B 1S 1.99177 22 2S 0.54677 23 2PX 0.63445 24 2PY 0.61136 25 2PZ 0.25165 26 3S 0.24548 27 3PX 0.09918 28 3PY 0.05926 29 3PZ 0.16727 30 4XX 0.02597 31 4YY 0.02927 32 4ZZ -0.02133 33 4XY 0.02979 34 4XZ 0.00820 35 4YZ 0.01361 36 4 H 1S 0.52870 37 2S 0.55201 38 3PX 0.00395 39 3PY 0.00160 40 3PZ 0.00052 41 5 B 1S 1.99177 42 2S 0.54677 43 2PX 0.59982 44 2PY 0.64599 45 2PZ 0.25165 46 3S 0.24548 47 3PX 0.03930 48 3PY 0.11915 49 3PZ 0.16727 50 4XX 0.02929 51 4YY 0.02267 52 4ZZ -0.02133 53 4XY 0.03307 54 4XZ 0.01632 55 4YZ 0.00550 56 6 H 1S 0.52870 57 2S 0.55201 58 3PX 0.00042 59 3PY 0.00513 60 3PZ 0.00052 61 7 N 1S 1.99164 62 2S 0.77181 63 2PX 0.88750 64 2PY 0.80679 65 2PZ 0.86381 66 3S 0.79853 67 3PX 0.33527 68 3PY 0.34998 69 3PZ 0.68624 70 4XX -0.00296 71 4YY -0.00372 72 4ZZ -0.01870 73 4XY 0.00303 74 4XZ 0.00113 75 4YZ 0.00056 76 8 H 1S 0.52088 77 2S 0.20143 78 3PX 0.00600 79 3PY 0.01428 80 3PZ 0.00700 81 9 N 1S 1.99164 82 2S 0.77181 83 2PX 0.82697 84 2PY 0.86732 85 2PZ 0.86381 86 3S 0.79853 87 3PX 0.34631 88 3PY 0.33895 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 0.20143 98 3PX 0.01221 99 3PY 0.00807 100 3PZ 0.00700 101 11 N 1S 1.99164 102 2S 0.77181 103 2PX 0.82697 104 2PY 0.86732 105 2PZ 0.86381 106 3S 0.79853 107 3PX 0.34631 108 3PY 0.33895 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 0.20143 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 3.477725 0.383121 -0.009022 0.002909 -0.009022 0.002909 2 H 0.383121 0.779651 0.002909 -0.000098 0.002909 -0.000098 3 B -0.009022 0.002909 3.477725 0.383121 -0.009022 0.002909 4 H 0.002909 -0.000098 0.383121 0.779651 0.002909 -0.000098 5 B -0.009022 0.002909 -0.009022 0.002909 3.477725 0.383121 6 H 0.002909 -0.000098 0.002909 -0.000098 0.383121 0.779651 7 N 0.460199 -0.037334 0.460199 -0.037334 -0.017053 -0.000062 8 H -0.030045 -0.003445 -0.030045 -0.003445 0.000833 0.000008 9 N -0.017053 -0.000062 0.460199 -0.037334 0.460199 -0.037334 10 H 0.000833 0.000008 -0.030045 -0.003445 -0.030045 -0.003445 11 N 0.460199 -0.037334 -0.017053 -0.000062 0.460199 -0.037334 12 H -0.030045 -0.003445 0.000833 0.000008 -0.030045 -0.003445 7 8 9 10 11 12 1 B 0.460199 -0.030045 -0.017053 0.000833 0.460199 -0.030045 2 H -0.037334 -0.003445 -0.000062 0.000008 -0.037334 -0.003445 3 B 0.460199 -0.030045 0.460199 -0.030045 -0.017053 0.000833 4 H -0.037334 -0.003445 -0.037334 -0.003445 -0.000062 0.000008 5 B -0.017053 0.000833 0.460199 -0.030045 0.460199 -0.030045 6 H -0.000062 0.000008 -0.037334 -0.003445 -0.037334 -0.003445 7 N 6.334829 0.356222 -0.026612 0.002241 -0.026612 0.002241 8 H 0.356222 0.455238 0.002241 -0.000107 0.002241 -0.000107 9 N -0.026612 0.002241 6.334829 0.356222 -0.026612 0.002241 10 H 0.002241 -0.000107 0.356222 0.455238 0.002241 -0.000107 11 N -0.026612 0.002241 -0.026612 0.002241 6.334829 0.356222 12 H 0.002241 -0.000107 0.002241 -0.000107 0.356222 0.455238 Mulliken charges: 1 1 B 0.307292 2 H -0.086780 3 B 0.307292 4 H -0.086780 5 B 0.307292 6 H -0.086780 7 N -0.470925 8 H 0.250413 9 N -0.470925 10 H 0.250413 11 N -0.470925 12 H 0.250413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220512 3 B 0.220512 5 B 0.220512 7 N -0.220512 9 N -0.220512 11 N -0.220512 APT charges: 1 1 B 0.838022 2 H -0.206471 3 B 0.838022 4 H -0.206471 5 B 0.838040 6 H -0.206473 7 N -0.820510 8 H 0.188954 9 N -0.820518 10 H 0.188959 11 N -0.820518 12 H 0.188959 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.631550 3 B 0.631551 5 B 0.631566 7 N -0.631555 9 N -0.631560 11 N -0.631560 Electronic spatial extent (au): = 476.2334 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= -33.2460 YY= -33.2460 ZZ= -36.8211 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1917 YY= 1.1917 ZZ= -2.3834 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3999 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3999 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8661 YYYY= -303.8661 ZZZZ= -36.6047 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2887 XXZZ= -61.7529 YYZZ= -61.7529 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977520716507D+02 E-N=-9.595063797543D+02 KE= 2.403804615192D+02 Symmetry A1 KE= 1.512552394783D+02 Symmetry A2 KE= 2.950941175222D+00 Symmetry B1 KE= 8.093710936765D+01 Symmetry B2 KE= 5.237171497963D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315471 21.954825 2 (E')--O -14.315471 21.954825 3 (A1')--O -14.315468 21.954757 4 (A1')--O -6.746799 10.796650 5 (E')--O -6.746791 10.794923 6 (E')--O -6.746791 10.794923 7 (A1')--O -0.888569 1.825051 8 (E')--O -0.835172 1.979283 9 (E')--O -0.835172 1.979283 10 (A1')--O -0.551386 1.276549 11 (E')--O -0.524557 1.473259 12 (E')--O -0.524557 1.473259 13 (E')--O -0.434058 1.481436 14 (E')--O -0.434058 1.481436 15 (A2')--O -0.432022 1.596674 16 (A1')--O -0.386430 0.902731 17 (A2")--O -0.361346 1.143115 18 (E')--O -0.319904 1.188155 19 (E')--O -0.319904 1.188155 20 (E")--O -0.275942 1.475471 21 (E")--O -0.275942 1.475471 22 (E")--V 0.024233 1.052974 23 (E")--V 0.024233 1.052974 24 (A1')--V 0.089504 1.039888 25 (E')--V 0.118246 1.085547 26 (E')--V 0.118246 1.085547 27 (A2")--V 0.124964 1.392415 28 (A1')--V 0.168979 1.091861 29 (E')--V 0.196431 1.111627 30 (E')--V 0.196431 1.111627 31 (A2')--V 0.242548 0.752637 32 (E')--V 0.271846 1.069726 33 (E')--V 0.271846 1.069726 34 (A1')--V 0.286913 1.027182 35 (E')--V 0.345599 1.607871 36 (E')--V 0.345599 1.607871 37 (A2")--V 0.421034 1.588888 38 (E')--V 0.455058 1.253684 39 (E')--V 0.455058 1.253684 40 (E")--V 0.479097 1.516997 41 (E")--V 0.479097 1.516997 42 (A1')--V 0.500906 1.391773 43 (E')--V 0.553103 2.133506 44 (E')--V 0.553103 2.133506 45 (A1')--V 0.636845 3.007641 46 (A2')--V 0.670199 2.914027 47 (E')--V 0.763913 2.072771 48 (E')--V 0.763913 2.072771 49 (E")--V 0.790165 2.857697 50 (E")--V 0.790165 2.857697 51 (E')--V 0.837999 2.552814 52 (E')--V 0.837999 2.552814 53 (A1')--V 0.874204 1.926771 54 (A2")--V 0.880316 2.876479 55 (A1')--V 0.884957 2.846857 56 (E')--V 0.889090 2.602154 57 (E')--V 0.889090 2.602154 58 (A2')--V 1.020879 2.261650 59 (E')--V 1.072128 2.406858 60 (E')--V 1.072128 2.406858 61 (A1")--V 1.093471 2.039219 62 (A1')--V 1.110941 2.632693 63 (A2")--V 1.128914 2.032405 64 (E")--V 1.209665 2.101204 65 (E")--V 1.209665 2.101204 66 (E')--V 1.247148 2.313179 67 (E')--V 1.247148 2.313179 68 (E")--V 1.308494 2.291442 69 (E")--V 1.308494 2.291442 70 (A1')--V 1.310234 2.176735 71 (E')--V 1.421715 2.745570 72 (E')--V 1.421715 2.745570 73 (A1')--V 1.498476 2.514508 74 (A2')--V 1.662768 3.325423 75 (E')--V 1.744804 3.159062 76 (E')--V 1.744804 3.159062 77 (E')--V 1.802725 3.023955 78 (E')--V 1.802725 3.023955 79 (E")--V 1.848046 2.818130 80 (E")--V 1.848046 2.818130 81 (A2")--V 1.914066 2.886532 82 (E')--V 1.932801 3.310803 83 (E')--V 1.932801 3.310803 84 (A1')--V 1.989086 3.270480 85 (E")--V 2.148759 3.311280 86 (E")--V 2.148759 3.311280 87 (A2')--V 2.299274 3.603784 88 (A2")--V 2.325036 3.123914 89 (E')--V 2.330756 3.547989 90 (E')--V 2.330756 3.547989 91 (E")--V 2.347184 3.141029 92 (E")--V 2.347184 3.141029 93 (A1')--V 2.356664 3.796561 94 (E')--V 2.376989 3.711920 95 (E')--V 2.376989 3.711920 96 (A2')--V 2.441121 3.419899 97 (A1")--V 2.472616 3.627561 98 (E')--V 2.496070 3.783732 99 (E')--V 2.496070 3.783732 100 (E")--V 2.598367 3.553964 101 (E")--V 2.598367 3.553964 102 (E')--V 2.711299 4.140683 103 (E')--V 2.711299 4.140683 104 (A2")--V 2.735309 3.729435 105 (E')--V 2.900414 4.501519 106 (E')--V 2.900414 4.501519 107 (A1')--V 2.901314 4.661682 108 (A2')--V 3.113410 4.564397 109 (E')--V 3.148024 4.608549 110 (E')--V 3.148024 4.608549 111 (A1')--V 3.152241 5.005581 112 (E')--V 3.442105 5.692733 113 (E')--V 3.442105 5.692733 114 (A1')--V 3.565830 6.696914 115 (E')--V 3.629234 7.638497 116 (E')--V 3.629234 7.638497 117 (A1')--V 4.020490 7.867770 118 (E')--V 4.166326 9.795254 119 (E')--V 4.166326 9.795254 120 (A1')--V 4.313044 8.870949 Total kinetic energy from orbitals= 2.403804615192D+02 Exact polarizability: 62.443 0.000 62.442 0.000 0.000 27.641 Approx polarizability: 84.818 0.000 84.818 0.000 0.000 40.290 ******************************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 OPT 1 D3H_FREQ 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 -6.65183 2 B 1 S Val( 2S) 0.62935 0.07002 3 B 1 S Ryd( 3S) 0.00092 0.77042 4 B 1 S Ryd( 4S) 0.00018 3.14008 5 B 1 px Val( 2p) 0.68986 0.19755 6 B 1 px Ryd( 3p) 0.00365 0.57871 7 B 1 py Val( 2p) 0.54930 0.19362 8 B 1 py Ryd( 3p) 0.00446 0.49239 9 B 1 pz Val( 2p) 0.37018 0.01427 10 B 1 pz Ryd( 3p) 0.00048 0.44321 11 B 1 dxy Ryd( 3d) 0.00150 2.20031 12 B 1 dxz Ryd( 3d) 0.00072 1.52587 13 B 1 dyz Ryd( 3d) 0.00102 1.56183 14 B 1 dx2y2 Ryd( 3d) 0.00177 2.08657 15 B 1 dz2 Ryd( 3d) 0.00050 1.90433 16 H 2 S Val( 1S) 1.07585 0.00993 17 H 2 S Ryd( 2S) 0.00025 0.73752 18 H 2 px Ryd( 2p) 0.00032 2.82212 19 H 2 py Ryd( 2p) 0.00011 2.54032 20 H 2 pz Ryd( 2p) 0.00001 2.22592 21 B 3 S Cor( 1S) 1.99917 -6.65183 22 B 3 S Val( 2S) 0.62935 0.07002 23 B 3 S Ryd( 3S) 0.00092 0.77042 24 B 3 S Ryd( 4S) 0.00018 3.14008 25 B 3 px Val( 2p) 0.68986 0.19755 26 B 3 px Ryd( 3p) 0.00365 0.57871 27 B 3 py Val( 2p) 0.54930 0.19362 28 B 3 py Ryd( 3p) 0.00446 0.49239 29 B 3 pz Val( 2p) 0.37018 0.01427 30 B 3 pz Ryd( 3p) 0.00048 0.44321 31 B 3 dxy Ryd( 3d) 0.00150 2.20031 32 B 3 dxz Ryd( 3d) 0.00072 1.52587 33 B 3 dyz Ryd( 3d) 0.00102 1.56183 34 B 3 dx2y2 Ryd( 3d) 0.00177 2.08657 35 B 3 dz2 Ryd( 3d) 0.00050 1.90433 36 H 4 S Val( 1S) 1.07585 0.00993 37 H 4 S Ryd( 2S) 0.00025 0.73752 38 H 4 px Ryd( 2p) 0.00032 2.82212 39 H 4 py Ryd( 2p) 0.00011 2.54032 40 H 4 pz Ryd( 2p) 0.00001 2.22592 41 B 5 S Cor( 1S) 1.99917 -6.65183 42 B 5 S Val( 2S) 0.62935 0.07002 43 B 5 S Ryd( 3S) 0.00092 0.77042 44 B 5 S Ryd( 4S) 0.00018 3.14008 45 B 5 px Val( 2p) 0.47902 0.19166 46 B 5 px Ryd( 3p) 0.00486 0.44924 47 B 5 py Val( 2p) 0.76014 0.19951 48 B 5 py Ryd( 3p) 0.00325 0.62187 49 B 5 pz Val( 2p) 0.37018 0.01427 50 B 5 pz Ryd( 3p) 0.00048 0.44321 51 B 5 dxy Ryd( 3d) 0.00190 2.02969 52 B 5 dxz Ryd( 3d) 0.00118 1.57981 53 B 5 dyz Ryd( 3d) 0.00057 1.50789 54 B 5 dx2y2 Ryd( 3d) 0.00136 2.25719 55 B 5 dz2 Ryd( 3d) 0.00050 1.90433 56 H 6 S Val( 1S) 1.07585 0.00993 57 H 6 S Ryd( 2S) 0.00025 0.73752 58 H 6 px Ryd( 2p) 0.00001 2.39942 59 H 6 py Ryd( 2p) 0.00042 2.96302 60 H 6 pz Ryd( 2p) 0.00001 2.22592 61 N 7 S Cor( 1S) 1.99943 -14.13061 62 N 7 S Val( 2S) 1.38319 -0.58958 63 N 7 S Ryd( 3S) 0.00034 1.59089 64 N 7 S Ryd( 4S) 0.00002 3.78946 65 N 7 px Val( 2p) 1.60176 -0.28169 66 N 7 px Ryd( 3p) 0.00094 1.15449 67 N 7 py Val( 2p) 1.48622 -0.22337 68 N 7 py Ryd( 3p) 0.00238 1.28107 69 N 7 pz Val( 2p) 1.62703 -0.22315 70 N 7 pz Ryd( 3p) 0.00005 0.82006 71 N 7 dxy Ryd( 3d) 0.00014 2.54176 72 N 7 dxz Ryd( 3d) 0.00004 1.98334 73 N 7 dyz Ryd( 3d) 0.00007 1.94404 74 N 7 dx2y2 Ryd( 3d) 0.00039 2.73154 75 N 7 dz2 Ryd( 3d) 0.00040 2.36147 76 H 8 S Val( 1S) 0.56570 0.16533 77 H 8 S Ryd( 2S) 0.00101 0.62894 78 H 8 px Ryd( 2p) 0.00035 2.51066 79 H 8 py Ryd( 2p) 0.00053 3.09287 80 H 8 pz Ryd( 2p) 0.00039 2.26812 81 N 9 S Cor( 1S) 1.99943 -14.13061 82 N 9 S Val( 2S) 1.38319 -0.58958 83 N 9 S Ryd( 3S) 0.00034 1.59089 84 N 9 S Ryd( 4S) 0.00002 3.78946 85 N 9 px Val( 2p) 1.51511 -0.23795 86 N 9 px Ryd( 3p) 0.00202 1.24942 87 N 9 py Val( 2p) 1.57287 -0.26711 88 N 9 py Ryd( 3p) 0.00130 1.18614 89 N 9 pz Val( 2p) 1.62703 -0.22315 90 N 9 pz Ryd( 3p) 0.00005 0.82006 91 N 9 dxy Ryd( 3d) 0.00033 2.68410 92 N 9 dxz Ryd( 3d) 0.00006 1.95386 93 N 9 dyz Ryd( 3d) 0.00005 1.97351 94 N 9 dx2y2 Ryd( 3d) 0.00021 2.58921 95 N 9 dz2 Ryd( 3d) 0.00040 2.36147 96 H 10 S Val( 1S) 0.56570 0.16533 97 H 10 S Ryd( 2S) 0.00101 0.62894 98 H 10 px Ryd( 2p) 0.00049 2.94732 99 H 10 py Ryd( 2p) 0.00040 2.65621 100 H 10 pz Ryd( 2p) 0.00039 2.26812 101 N 11 S Cor( 1S) 1.99943 -14.13061 102 N 11 S Val( 2S) 1.38319 -0.58958 103 N 11 S Ryd( 3S) 0.00034 1.59089 104 N 11 S Ryd( 4S) 0.00002 3.78946 105 N 11 px Val( 2p) 1.51511 -0.23795 106 N 11 px Ryd( 3p) 0.00202 1.24942 107 N 11 py Val( 2p) 1.57287 -0.26711 108 N 11 py Ryd( 3p) 0.00130 1.18614 109 N 11 pz Val( 2p) 1.62703 -0.22315 110 N 11 pz Ryd( 3p) 0.00005 0.82006 111 N 11 dxy Ryd( 3d) 0.00033 2.68410 112 N 11 dxz Ryd( 3d) 0.00006 1.95386 113 N 11 dyz Ryd( 3d) 0.00005 1.97351 114 N 11 dx2y2 Ryd( 3d) 0.00021 2.58921 115 N 11 dz2 Ryd( 3d) 0.00040 2.36147 116 H 12 S Val( 1S) 0.56570 0.16533 117 H 12 S Ryd( 2S) 0.00101 0.62894 118 H 12 px Ryd( 2p) 0.00049 2.94732 119 H 12 py Ryd( 2p) 0.00040 2.65621 120 H 12 pz Ryd( 2p) 0.00039 2.26812 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.74693 1.99917 2.23869 0.01521 4.25307 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 B 3 0.74693 1.99917 2.23869 0.01521 4.25307 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 B 5 0.74693 1.99917 2.23869 0.01521 4.25307 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 N 7 -1.10240 1.99943 6.09819 0.00478 8.10240 H 8 0.43201 0.00000 0.56570 0.00228 0.56799 N 9 -1.10240 1.99943 6.09819 0.00478 8.10240 H 10 0.43201 0.00000 0.56570 0.00228 0.56799 N 11 -1.10240 1.99943 6.09819 0.00478 8.10240 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 40.69810 1.30190 6 12 0 3 3 3 0.03 2(2) 1.90 40.69810 1.30190 6 12 0 3 3 3 0.03 3(1) 1.80 41.27960 0.72040 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28381 ( 97.613% of 30) ================== ============================ Total Lewis 41.27960 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67713 ( 1.612% of 42) Rydberg non-Lewis 0.04327 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72040 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) B 1 - H 2 ( 45.97%) 0.6780* B 1 s( 37.47%)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( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7259 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 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. (1.98437) BD ( 1) B 1 - N 11 ( 23.53%) 0.4851* B 1 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.0224 0.0360 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 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 4. (1.82089) BD ( 2) B 1 - N 11 ( 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 -0.0315 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 5. (1.98670) BD ( 1) B 3 - H 4 ( 45.97%) 0.6780* B 3 s( 37.47%)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 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 6. (1.98437) BD ( 1) B 3 - N 7 ( 23.53%) 0.4851* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.7259 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 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 7. (1.82089) BD ( 2) B 3 - N 7 ( 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 -0.0315 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 8. (1.98437) BD ( 1) B 3 - N 9 ( 23.53%) 0.4851* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0224 -0.0360 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 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 9. (1.98670) BD ( 1) B 5 - H 6 ( 45.97%) 0.6780* B 5 s( 37.47%)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 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 10. (1.98437) BD ( 1) B 5 - N 9 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7036 -0.0572 0.4320 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 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 11. (1.82089) BD ( 2) B 5 - N 9 ( 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 -0.0315 0.0000 -0.0477 0.0386 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 12. (1.98437) BD ( 1) B 5 - N 11 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.7036 -0.0572 -0.4320 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 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 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 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 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( 19.78%) 0.0000 -0.0053 0.0133 0.0300 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3830 0.0000 0.0000 0.2211 -0.0480 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 -0.0161 0.0000 -0.4913 0.8695 0.0000 0.0000 25. (0.00072) RY*( 4) B 1 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 -0.0258 0.1484 -0.0149 0.0857 0.0000 0.0000 0.2761 0.0000 0.0000 0.1594 0.0305 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( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0067 -0.1172 0.0039 -0.0676 0.0000 0.0000 -0.2926 0.0000 0.0000 -0.1690 0.0137 28. (0.00012) RY*( 7) B 1 s( 0.00%)p 1.00( 63.21%)d 0.58( 36.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7950 0.0000 -0.5343 -0.2872 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( 36.92%)d 1.71( 63.08%) 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( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3830 0.0000 0.0000 0.2211 -0.0480 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 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0067 0.0000 0.0000 0.0116 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 0.0161 0.0000 0.5074 0.8602 0.0000 0.0000 39. (0.00072) RY*( 4) B 3 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 0.0258 -0.1484 -0.0149 0.0857 0.0000 0.0000 -0.2761 0.0000 0.0000 0.1594 0.0305 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 -0.0288 -0.0091 -0.0499 -0.0157 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 41. (0.00021) RY*( 6) B 3 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 -0.0067 0.1172 0.0039 -0.0676 0.0000 0.0000 0.2926 0.0000 0.0000 -0.1690 0.0137 42. (0.00012) RY*( 7) B 3 s( 0.00%)p 1.00( 63.21%)d 0.58( 36.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7950 0.0000 0.5159 -0.3191 0.0000 0.0000 43. (0.00000) RY*( 8) B 3 s( 26.28%)p 0.57( 15.00%)d 2.23( 58.72%) 44. (0.00000) RY*( 9) B 3 s( 0.00%)p 1.00( 36.92%)d 1.71( 63.08%) 45. (0.00001) RY*(10) B 3 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 46. (0.00025) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0303 0.0175 0.0000 47. (0.00001) RY*( 2) H 4 s( 0.12%)p99.99( 99.88%) 48. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 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( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -0.0480 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 -0.0819 0.9966 0.0000 0.0000 0.0000 0.0000 0.0134 0.0000 0.0000 0.0000 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 -0.0161 0.0000 0.9987 -0.0093 0.0000 0.0000 53. (0.00072) RY*( 4) B 5 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 0.0000 0.0000 0.0297 -0.1713 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3188 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 -0.0576 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 55. (0.00021) RY*( 6) B 5 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0000 0.0000 -0.0077 0.1353 0.0000 0.0000 0.0000 0.0000 0.0000 0.3379 0.0137 56. (0.00012) RY*( 7) B 5 s( 0.00%)p 1.00( 63.21%)d 0.58( 36.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7950 0.0000 0.0184 0.6063 0.0000 0.0000 57. (0.00000) RY*( 8) B 5 s( 0.00%)p 1.00( 36.92%)d 1.71( 63.08%) 58. (0.00000) RY*( 9) B 5 s( 26.29%)p 0.57( 14.96%)d 2.23( 58.75%) 59. (0.00001) RY*(10) B 5 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 60. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0349 0.0000 61. (0.00001) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 62. (0.00001) RY*( 3) H 6 s( 0.16%)p99.99( 99.84%) 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 9.53( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 -0.0002 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( 81.18%)p 0.00( 0.12%)d 0.23( 18.70%) 0.0000 -0.0044 0.8801 0.1926 0.0000 0.0000 0.0051 0.0343 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3789 -0.2084 67. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.10%)d 0.72( 41.90%) 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( 41.90%)d 1.39( 58.10%) 72. (0.00001) RY*( 9) N 7 s( 13.22%)p 0.55( 7.21%)d 6.02( 79.57%) 73. (0.00001) RY*(10) N 7 s( 5.31%)p 0.01( 0.04%)d17.83( 94.66%) 74. (0.00102) RY*( 1) H 8 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1195 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%)p64.95( 98.48%) 78. (0.00156) RY*( 1) N 9 s( 0.71%)p99.99( 92.49%)d 9.53( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2258 0.0000 0.0000 -0.1303 -0.0002 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( 81.18%)p 0.00( 0.12%)d 0.23( 18.70%) 0.0000 -0.0044 0.8801 0.1926 -0.0044 -0.0297 -0.0025 -0.0171 0.0000 0.0000 0.3282 0.0000 0.0000 0.1895 -0.2084 81. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.10%)d 0.72( 41.90%) 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( 0.11%)d 0.00( 0.22%) 85. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.90%)d 1.39( 58.10%) 86. (0.00001) RY*( 9) N 9 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 87. (0.00001) RY*(10) N 9 s( 5.25%)p 0.01( 0.03%)d18.02( 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%)p64.95( 98.48%) 92. (0.00156) RY*( 1) N 11 s( 0.71%)p99.99( 92.49%)d 9.53( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2258 0.0000 0.0000 -0.1303 -0.0002 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( 81.18%)p 0.00( 0.12%)d 0.23( 18.70%) 0.0000 -0.0044 0.8801 0.1926 0.0044 0.0297 -0.0025 -0.0171 0.0000 0.0000 -0.3282 0.0000 0.0000 0.1895 -0.2084 95. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.10%)d 0.72( 41.90%) 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( 0.11%)d 0.00( 0.22%) 99. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.90%)d 1.39( 58.10%) 100. (0.00001) RY*( 9) N 11 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 101. (0.00001) RY*(10) N 11 s( 5.25%)p 0.01( 0.03%)d18.02( 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%)p64.95( 98.48%) 106. (0.00615) BD*( 1) B 1 - H 2 ( 54.03%) 0.7351* B 1 s( 37.47%)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( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7259 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 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. (0.01540) BD*( 1) B 1 - N 11 ( 76.47%) 0.8745* B 1 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.0224 0.0360 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 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 109. (0.17643) BD*( 2) B 1 - N 11 ( 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 -0.0315 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 110. (0.00615) BD*( 1) B 3 - H 4 ( 54.03%) 0.7351* B 3 s( 37.47%)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 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 111. (0.01540) BD*( 1) B 3 - N 7 ( 76.47%) 0.8745* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.7259 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 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 112. (0.17643) BD*( 2) B 3 - N 7 ( 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 -0.0315 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 113. (0.01540) BD*( 1) B 3 - N 9 ( 76.47%) 0.8745* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0224 -0.0360 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 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 114. (0.00615) BD*( 1) B 5 - H 6 ( 54.03%) 0.7351* B 5 s( 37.47%)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 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 115. (0.01540) BD*( 1) B 5 - N 9 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7036 -0.0572 0.4320 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 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 116. (0.17643) BD*( 2) B 5 - N 9 ( 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 -0.0315 0.0000 -0.0477 0.0386 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 117. (0.01540) BD*( 1) B 5 - N 11 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.7036 -0.0572 -0.4320 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 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 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 ( 1) B 1 - N 11 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 4. BD ( 2) B 1 - N 11 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 1) B 3 - N 7 90.0 28.6 90.0 30.9 2.3 90.0 204.5 4.1 7. BD ( 2) B 3 - N 7 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) B 3 - N 9 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 10. BD ( 1) B 5 - N 9 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 11. BD ( 2) B 5 - N 9 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 5 - N 11 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 109. BD*( 2) B 1 - N 11 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 112. BD*( 2) B 3 - N 7 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 5 - N 9 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 - H 2 / 64. RY*( 1) N 7 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 / 92. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 /111. BD*( 1) B 3 - N 7 3.38 0.91 0.050 1. BD ( 1) B 1 - H 2 /117. BD*( 1) B 5 - N 11 3.38 0.91 0.050 2. BD ( 1) B 1 - N 7 / 37. RY*( 2) B 3 1.29 1.11 0.034 2. BD ( 1) B 1 - N 7 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 2. BD ( 1) B 1 - N 7 /111. BD*( 1) B 3 - N 7 5.01 1.19 0.069 2. BD ( 1) B 1 - N 7 /113. BD*( 1) B 3 - N 9 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 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 3. BD ( 1) B 1 - N 11 / 51. RY*( 2) B 5 1.29 1.11 0.034 3. BD ( 1) B 1 - N 11 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 3. BD ( 1) B 1 - N 11 /115. BD*( 1) B 5 - N 9 0.63 1.19 0.025 3. BD ( 1) B 1 - N 11 /117. BD*( 1) B 5 - N 11 5.01 1.19 0.069 3. BD ( 1) B 1 - N 11 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 3. BD ( 1) B 1 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 4. BD ( 2) B 1 - N 11 / 52. RY*( 3) B 5 0.95 1.85 0.039 4. BD ( 2) B 1 - N 11 / 56. RY*( 7) B 5 1.17 1.08 0.033 4. BD ( 2) B 1 - N 11 /103. RY*( 2) H 12 0.74 2.54 0.040 4. BD ( 2) B 1 - N 11 /109. BD*( 2) B 1 - N 11 0.72 0.33 0.014 4. BD ( 2) B 1 - N 11 /116. BD*( 2) B 5 - N 9 37.58 0.33 0.100 5. BD ( 1) B 3 - H 4 / 64. RY*( 1) N 7 0.70 1.88 0.032 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 /107. BD*( 1) B 1 - N 7 3.38 0.91 0.050 5. BD ( 1) B 3 - H 4 /115. BD*( 1) B 5 - N 9 3.38 0.91 0.050 6. BD ( 1) B 3 - N 7 / 23. RY*( 2) B 1 1.29 1.11 0.034 6. BD ( 1) B 3 - N 7 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 6. BD ( 1) B 3 - N 7 /107. BD*( 1) B 1 - N 7 5.01 1.19 0.069 6. BD ( 1) B 3 - N 7 /108. BD*( 1) B 1 - N 11 0.63 1.19 0.025 6. BD ( 1) B 3 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 6. BD ( 1) B 3 - N 7 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 7. BD ( 2) B 3 - N 7 / 24. RY*( 3) B 1 0.95 1.85 0.039 7. BD ( 2) B 3 - N 7 / 28. RY*( 7) B 1 1.17 1.08 0.033 7. BD ( 2) B 3 - N 7 / 75. RY*( 2) H 8 0.74 2.54 0.040 7. BD ( 2) B 3 - N 7 /109. BD*( 2) B 1 - N 11 37.58 0.33 0.100 7. BD ( 2) B 3 - N 7 /112. BD*( 2) B 3 - N 7 0.72 0.33 0.014 8. BD ( 1) B 3 - N 9 / 51. RY*( 2) B 5 1.29 1.11 0.034 8. BD ( 1) B 3 - N 9 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 8. BD ( 1) B 3 - N 9 /115. BD*( 1) B 5 - N 9 5.01 1.19 0.069 8. BD ( 1) B 3 - N 9 /117. BD*( 1) B 5 - N 11 0.63 1.19 0.025 8. BD ( 1) B 3 - N 9 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 8. BD ( 1) B 3 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 9. BD ( 1) B 5 - H 6 / 78. RY*( 1) N 9 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 /108. BD*( 1) B 1 - N 11 3.38 0.91 0.050 9. BD ( 1) B 5 - H 6 /113. BD*( 1) B 3 - N 9 3.38 0.91 0.050 10. BD ( 1) B 5 - N 9 / 37. RY*( 2) B 3 1.29 1.11 0.034 10. BD ( 1) B 5 - N 9 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 10. BD ( 1) B 5 - N 9 /111. BD*( 1) B 3 - N 7 0.63 1.19 0.025 10. BD ( 1) B 5 - N 9 /113. BD*( 1) B 3 - N 9 5.01 1.19 0.069 10. BD ( 1) B 5 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 10. BD ( 1) B 5 - N 9 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 11. BD ( 2) B 5 - N 9 / 38. RY*( 3) B 3 0.95 1.85 0.039 11. BD ( 2) B 5 - N 9 / 42. RY*( 7) B 3 1.17 1.08 0.033 11. BD ( 2) B 5 - N 9 / 89. RY*( 2) H 10 0.74 2.54 0.040 11. BD ( 2) B 5 - N 9 /112. BD*( 2) B 3 - N 7 37.58 0.33 0.100 11. BD ( 2) B 5 - N 9 /116. BD*( 2) B 5 - N 9 0.72 0.33 0.014 12. BD ( 1) B 5 - N 11 / 23. RY*( 2) B 1 1.29 1.11 0.034 12. BD ( 1) B 5 - N 11 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 12. BD ( 1) B 5 - N 11 /107. BD*( 1) B 1 - N 7 0.63 1.19 0.025 12. BD ( 1) B 5 - N 11 /108. BD*( 1) B 1 - N 11 5.01 1.19 0.069 12. BD ( 1) B 5 - N 11 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 12. BD ( 1) B 5 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 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 / 36. RY*( 1) B 3 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 /107. BD*( 1) B 1 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /108. BD*( 1) B 1 - N 11 1.83 1.12 0.040 13. BD ( 1) N 7 - H 8 /111. BD*( 1) B 3 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /113. BD*( 1) B 3 - N 9 1.83 1.12 0.040 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 / 50. RY*( 1) B 5 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 /111. BD*( 1) B 3 - N 7 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 /113. BD*( 1) B 3 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /115. BD*( 1) B 5 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /117. BD*( 1) B 5 - N 11 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 / 22. RY*( 1) B 1 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 /107. BD*( 1) B 1 - N 7 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /108. BD*( 1) B 1 - N 11 1.12 1.12 0.032 15. BD ( 1) N 11 - H 12 /115. BD*( 1) B 5 - N 9 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /117. BD*( 1) B 5 - N 11 1.12 1.12 0.032 16. CR ( 1) B 1 /111. BD*( 1) B 3 - N 7 2.03 7.16 0.108 16. CR ( 1) B 1 /117. BD*( 1) B 5 - N 11 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 /120. BD*( 1) N 11 - H 12 0.95 7.14 0.074 17. CR ( 1) B 3 /107. BD*( 1) B 1 - N 7 2.03 7.16 0.108 17. CR ( 1) B 3 /115. BD*( 1) B 5 - N 9 2.03 7.16 0.108 17. CR ( 1) B 3 /118. BD*( 1) N 7 - H 8 0.95 7.14 0.074 17. CR ( 1) B 3 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 18. CR ( 1) B 5 /108. BD*( 1) B 1 - N 11 2.03 7.16 0.108 18. CR ( 1) B 5 /113. BD*( 1) B 3 - N 9 2.03 7.16 0.108 18. CR ( 1) B 5 /119. BD*( 1) N 9 - H 10 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 / 37. RY*( 2) B 3 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 /111. BD*( 1) B 3 - N 7 0.75 14.64 0.094 20. CR ( 1) N 9 / 37. RY*( 2) B 3 1.82 14.56 0.145 20. CR ( 1) N 9 / 51. RY*( 2) B 5 1.82 14.56 0.145 20. CR ( 1) N 9 /113. BD*( 1) B 3 - N 9 0.75 14.64 0.094 20. CR ( 1) N 9 /115. BD*( 1) B 5 - N 9 0.75 14.64 0.094 21. CR ( 1) N 11 / 23. RY*( 2) B 1 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 /108. BD*( 1) B 1 - N 11 0.75 14.64 0.094 21. CR ( 1) N 11 /117. BD*( 1) B 5 - N 11 0.75 14.64 0.094 109. BD*( 2) B 1 - N 11 / 24. RY*( 3) B 1 0.52 1.51 0.084 109. BD*( 2) B 1 - N 11 / 28. RY*( 7) B 1 1.60 0.75 0.104 112. BD*( 2) B 3 - N 7 / 38. RY*( 3) B 3 0.52 1.51 0.084 112. BD*( 2) B 3 - N 7 / 42. RY*( 7) B 3 1.60 0.75 0.104 116. BD*( 2) B 5 - N 9 / 52. RY*( 3) B 5 0.52 1.51 0.084 116. BD*( 2) B 5 - N 9 / 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 1.98670 -0.40386 111(v),117(v),64(v),92(v) 2. BD ( 1) B 1 - N 7 1.98437 -0.68877 111(g),120(v),118(g),110(v) 37(v),113(v) 3. BD ( 1) B 1 - N 11 1.98437 -0.68877 117(g),118(v),120(g),114(v) 51(v),115(v) 4. BD ( 2) B 1 - N 11 1.82089 -0.27142 116(v),56(v),52(v),103(v) 109(g) 5. BD ( 1) B 3 - H 4 1.98670 -0.40386 107(v),115(v),64(v),78(v) 6. BD ( 1) B 3 - N 7 1.98437 -0.68877 107(g),119(v),118(g),106(v) 23(v),108(v) 7. BD ( 2) B 3 - N 7 1.82089 -0.27142 109(v),28(v),24(v),75(v) 112(g) 8. BD ( 1) B 3 - N 9 1.98437 -0.68877 115(g),118(v),119(g),114(v) 51(v),117(v) 9. BD ( 1) B 5 - H 6 1.98670 -0.40386 108(v),113(v),78(v),92(v) 10. BD ( 1) B 5 - N 9 1.98437 -0.68877 113(g),120(v),119(g),110(v) 37(v),111(v) 11. BD ( 2) B 5 - N 9 1.82089 -0.27142 112(v),42(v),38(v),89(v) 116(g) 12. BD ( 1) B 5 - N 11 1.98437 -0.68877 108(g),119(v),120(g),106(v) 23(v),107(v) 13. BD ( 1) N 7 - H 8 1.98494 -0.61487 108(v),113(v),107(g),111(g) 22(v),36(v) 14. BD ( 1) N 9 - H 10 1.98494 -0.61487 111(v),117(v),113(g),115(g) 36(v),50(v) 15. BD ( 1) N 11 - H 12 1.98494 -0.61487 107(v),115(v),108(g),117(g) 22(v),50(v) 16. CR ( 1) B 1 1.99917 -6.65245 111(v),117(v),118(v),120(v) 17. CR ( 1) B 3 1.99917 -6.65245 107(v),115(v),118(v),119(v) 18. CR ( 1) B 5 1.99917 -6.65245 108(v),113(v),119(v),120(v) 19. CR ( 1) N 7 1.99943 -14.13094 23(v),37(v),107(g),111(g) 20. CR ( 1) N 9 1.99943 -14.13094 37(v),51(v),113(g),115(g) 21. CR ( 1) N 11 1.99943 -14.13094 23(v),51(v),108(g),117(g) 22. RY*( 1) B 1 0.00332 0.91860 23. RY*( 2) B 1 0.00273 0.42621 24. RY*( 3) B 1 0.00202 1.57580 25. RY*( 4) B 1 0.00072 0.92313 26. RY*( 5) B 1 0.00042 2.00901 27. RY*( 6) B 1 0.00021 2.78014 28. RY*( 7) B 1 0.00012 0.81088 29. RY*( 8) B 1 0.00000 2.16645 30. RY*( 9) B 1 0.00000 1.14365 31. RY*( 10) B 1 0.00001 1.89127 32. RY*( 1) H 2 0.00025 0.73518 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 2.22592 36. RY*( 1) B 3 0.00332 0.91860 37. RY*( 2) B 3 0.00273 0.42621 38. RY*( 3) B 3 0.00202 1.57580 39. RY*( 4) B 3 0.00072 0.92313 40. RY*( 5) B 3 0.00042 2.00901 41. RY*( 6) B 3 0.00021 2.78014 42. RY*( 7) B 3 0.00012 0.81088 43. RY*( 8) B 3 0.00000 2.16645 44. RY*( 9) B 3 0.00000 1.14365 45. RY*( 10) B 3 0.00001 1.89127 46. RY*( 1) H 4 0.00025 0.73518 47. RY*( 2) H 4 0.00001 2.82195 48. RY*( 3) H 4 0.00001 2.54015 49. RY*( 4) H 4 0.00001 2.22592 50. RY*( 1) B 5 0.00332 0.91860 51. RY*( 2) B 5 0.00273 0.42621 52. RY*( 3) B 5 0.00202 1.57580 53. RY*( 4) B 5 0.00072 0.92313 54. RY*( 5) B 5 0.00042 2.00901 55. RY*( 6) B 5 0.00021 2.78014 56. RY*( 7) B 5 0.00012 0.81088 57. RY*( 8) B 5 0.00000 1.14365 58. RY*( 9) B 5 0.00000 2.16881 59. RY*( 10) B 5 0.00001 1.88891 60. RY*( 1) H 6 0.00025 0.73518 61. RY*( 2) H 6 0.00001 2.39942 62. RY*( 3) H 6 0.00001 2.96267 63. RY*( 4) H 6 0.00001 2.22592 64. RY*( 1) N 7 0.00156 1.47224 65. RY*( 2) N 7 0.00095 1.19034 66. RY*( 3) N 7 0.00010 2.12655 67. RY*( 4) N 7 0.00009 1.25281 68. RY*( 5) N 7 0.00004 1.98329 69. RY*( 6) N 7 0.00003 2.50513 70. RY*( 7) N 7 0.00002 3.43832 71. RY*( 8) N 7 0.00000 1.51123 72. RY*( 9) N 7 0.00001 2.49540 73. RY*( 10) N 7 0.00001 2.22116 74. RY*( 1) H 8 0.00102 0.69904 75. RY*( 2) H 8 0.00039 2.26812 76. RY*( 3) H 8 0.00035 2.51066 77. RY*( 4) H 8 0.00001 3.01251 78. RY*( 1) N 9 0.00156 1.47224 79. RY*( 2) N 9 0.00095 1.19034 80. RY*( 3) N 9 0.00010 2.12655 81. RY*( 4) N 9 0.00009 1.25281 82. RY*( 5) N 9 0.00004 1.98329 83. RY*( 6) N 9 0.00003 2.50513 84. RY*( 7) N 9 0.00002 3.44176 85. RY*( 8) N 9 0.00000 1.51123 86. RY*( 9) N 9 0.00001 2.49077 87. RY*( 10) N 9 0.00001 2.22236 88. RY*( 1) H 10 0.00102 0.69904 89. RY*( 2) H 10 0.00039 2.26812 90. RY*( 3) H 10 0.00035 2.51066 91. RY*( 4) H 10 0.00001 3.01251 92. RY*( 1) N 11 0.00156 1.47224 93. RY*( 2) N 11 0.00095 1.19034 94. RY*( 3) N 11 0.00010 2.12655 95. RY*( 4) N 11 0.00009 1.25281 96. RY*( 5) N 11 0.00004 1.98329 97. RY*( 6) N 11 0.00003 2.50513 98. RY*( 7) N 11 0.00002 3.44176 99. RY*( 8) N 11 0.00000 1.51123 100. RY*( 9) N 11 0.00001 2.49077 101. RY*( 10) N 11 0.00001 2.22236 102. RY*( 1) H 12 0.00102 0.69904 103. RY*( 2) H 12 0.00039 2.26812 104. RY*( 3) H 12 0.00035 2.51066 105. RY*( 4) H 12 0.00001 3.01251 106. BD*( 1) B 1 - H 2 0.00615 0.50949 107. BD*( 1) B 1 - N 7 0.01540 0.50529 108. BD*( 1) B 1 - N 11 0.01540 0.50529 109. BD*( 2) B 1 - N 11 0.17643 0.06323 116(v),112(v),28(g),24(g) 110. BD*( 1) B 3 - H 4 0.00615 0.50949 111. BD*( 1) B 3 - N 7 0.01540 0.50529 112. BD*( 2) B 3 - N 7 0.17643 0.06323 109(v),116(v),42(g),38(g) 113. BD*( 1) B 3 - N 9 0.01540 0.50529 114. BD*( 1) B 5 - H 6 0.00615 0.50949 115. BD*( 1) B 5 - N 9 0.01540 0.50529 116. BD*( 2) B 5 - N 9 0.17643 0.06323 109(v),112(v),56(g),52(g) 117. BD*( 1) B 5 - N 11 0.01540 0.50529 118. BD*( 1) N 7 - H 8 0.01234 0.49146 119. BD*( 1) N 9 - H 10 0.01234 0.49146 120. BD*( 1) N 11 - H 12 0.01234 0.49146 ------------------------------- Total Lewis 41.27960 ( 98.2848%) Valence non-Lewis 0.67713 ( 1.6122%) 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 --- -4.8064 -4.7828 -4.0590 -0.0030 0.0035 0.0050 Low frequencies --- 289.6877 289.6884 404.4509 Diagonal vibrational polarizability: 7.3607640 7.3605673 14.1292033 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 -- 289.6877 289.6884 404.4509 Red. masses -- 2.9264 2.9264 1.9266 Frc consts -- 0.1447 0.1447 0.1857 IR Inten -- 0.0000 0.0000 23.6138 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 -0.16 0.00 0.00 -0.16 0.00 0.00 0.10 4 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 0.53 5 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 0.10 6 1 0.00 0.00 0.67 0.00 0.00 -0.18 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 -0.06 0.00 0.00 0.24 0.00 0.00 -0.13 10 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 0.16 11 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.13 12 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.16 4 5 6 E' E' E" Frequencies -- 525.0834 525.0853 710.0700 Red. masses -- 6.4521 6.4521 1.1572 Frc consts -- 1.0481 1.0481 0.3438 IR Inten -- 0.6325 0.6328 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 -0.05 2 1 -0.04 0.26 0.00 0.33 0.12 0.00 0.00 0.00 0.13 3 5 -0.27 0.05 0.00 0.17 -0.21 0.00 0.00 0.00 0.04 4 1 -0.13 0.28 0.00 0.31 0.03 0.00 0.00 0.00 -0.09 5 5 0.03 0.35 0.00 -0.13 0.09 0.00 0.00 0.00 0.01 6 1 -0.07 0.34 0.00 0.24 0.09 0.00 0.00 0.00 -0.03 7 7 -0.05 -0.35 0.00 0.17 -0.09 0.00 0.00 0.00 -0.02 8 1 0.05 -0.35 0.00 -0.17 -0.09 0.00 0.00 0.00 0.21 9 7 -0.17 0.10 0.00 -0.28 -0.22 0.00 0.00 0.00 0.07 10 1 0.01 -0.20 0.00 -0.32 -0.13 0.00 0.00 0.00 -0.77 11 7 0.29 -0.02 0.00 -0.16 0.24 0.00 0.00 0.00 -0.05 12 1 0.16 -0.24 0.00 -0.28 0.02 0.00 0.00 0.00 0.57 7 8 9 E" A2" A1' Frequencies -- 710.0703 732.3226 864.5541 Red. masses -- 1.1572 1.2615 7.4072 Frc consts -- 0.3438 0.3986 3.2620 IR Inten -- 0.0000 60.1174 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.01 0.00 0.00 -0.09 0.01 0.00 0.00 2 1 0.00 0.00 -0.03 0.00 0.00 0.08 0.02 0.01 0.00 3 5 0.00 0.00 0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 4 1 0.00 0.00 -0.09 0.00 0.00 0.08 -0.02 0.01 0.00 5 5 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 6 1 0.00 0.00 0.13 0.00 0.00 0.08 0.00 -0.02 0.00 7 7 0.00 0.00 0.07 0.00 0.00 0.02 0.00 0.41 0.00 8 1 0.00 0.00 -0.77 0.00 0.00 0.56 0.00 0.41 0.00 9 7 0.00 0.00 -0.02 0.00 0.00 0.02 -0.35 -0.20 0.00 10 1 0.00 0.00 0.21 0.00 0.00 0.56 -0.36 -0.21 0.00 11 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.35 -0.20 0.00 12 1 0.00 0.00 0.57 0.00 0.00 0.56 0.36 -0.21 0.00 10 11 12 E" E" A2" Frequencies -- 927.9069 927.9082 937.1782 Red. masses -- 1.4797 1.4797 1.4557 Frc consts -- 0.7506 0.7506 0.7533 IR Inten -- 0.0000 0.0000 235.8922 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.04 0.00 0.00 0.16 0.00 0.00 0.10 2 1 0.00 0.00 -0.20 0.00 0.00 -0.75 0.00 0.00 -0.49 3 5 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 0.10 4 1 0.00 0.00 -0.55 0.00 0.00 0.55 0.00 0.00 -0.49 5 5 0.00 0.00 -0.16 0.00 0.00 -0.04 0.00 0.00 0.10 6 1 0.00 0.00 0.75 0.00 0.00 0.20 0.00 0.00 -0.49 7 7 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.06 8 1 0.00 0.00 0.18 0.00 0.00 0.05 0.00 0.00 0.28 9 7 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.06 10 1 0.00 0.00 -0.05 0.00 0.00 -0.18 0.00 0.00 0.28 11 7 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.06 12 1 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 0.28 13 14 15 ?A ?A ?A Frequencies -- 944.7900 944.7909 945.0798 Red. masses -- 1.6469 1.6468 5.7229 Frc consts -- 0.8661 0.8661 3.0116 IR Inten -- 0.0038 0.0038 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.08 0.07 0.00 -0.10 -0.09 0.00 0.34 0.20 0.00 2 1 -0.37 0.57 0.00 -0.02 -0.22 0.00 0.36 0.21 0.00 3 5 0.12 0.02 0.00 -0.04 0.11 0.00 -0.34 0.20 0.00 4 1 0.33 0.38 0.00 0.16 0.48 0.00 -0.36 0.21 0.00 5 5 -0.03 -0.13 0.00 0.11 -0.03 0.00 0.00 -0.40 0.00 6 1 -0.18 -0.13 0.00 0.68 -0.03 0.00 0.00 -0.42 0.00 7 7 -0.01 -0.09 0.00 0.05 -0.02 0.00 0.00 -0.01 0.00 8 1 -0.08 -0.09 0.00 0.31 -0.02 0.00 0.00 0.01 0.00 9 7 -0.04 0.03 0.00 -0.07 -0.05 0.00 0.01 0.00 0.00 10 1 -0.18 0.26 0.00 -0.04 -0.12 0.00 -0.01 0.00 0.00 11 7 0.07 0.00 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 12 1 0.17 0.16 0.00 0.06 0.23 0.00 0.01 0.00 0.00 16 17 18 A2' E' E' Frequencies -- 1052.1266 1080.7798 1080.7804 Red. masses -- 1.0305 1.2588 1.2588 Frc consts -- 0.6721 0.8663 0.8663 IR Inten -- 0.0000 0.2052 0.2052 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.01 0.00 0.00 0.03 0.00 -0.05 -0.02 0.00 2 1 -0.25 0.43 0.00 -0.24 0.44 0.00 -0.11 0.09 0.00 3 5 0.00 0.01 0.00 -0.02 0.03 0.00 -0.04 0.00 0.00 4 1 -0.25 -0.43 0.00 0.15 0.34 0.00 -0.21 -0.30 0.00 5 5 -0.01 0.00 0.00 -0.01 0.05 0.00 -0.02 -0.01 0.00 6 1 0.49 0.00 0.00 -0.13 0.05 0.00 -0.50 -0.01 0.00 7 7 0.02 0.00 0.00 0.02 0.03 0.00 0.09 -0.01 0.00 8 1 0.30 0.00 0.00 0.16 0.04 0.00 0.60 -0.01 0.00 9 7 -0.01 0.02 0.00 0.05 -0.07 0.00 -0.02 -0.04 0.00 10 1 -0.15 0.26 0.00 0.31 -0.51 0.00 0.05 -0.16 0.00 11 7 -0.01 -0.02 0.00 -0.06 -0.05 0.00 0.01 0.07 0.00 12 1 -0.15 -0.26 0.00 -0.24 -0.36 0.00 0.20 0.39 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.8170 1314.0517 1400.3311 Red. masses -- 4.2950 1.4739 1.9466 Frc consts -- 3.9275 1.4995 2.2490 IR Inten -- 0.0000 0.0000 10.5817 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 -0.11 0.16 0.00 2 1 0.14 -0.25 0.00 -0.12 0.21 0.00 0.20 -0.40 0.00 3 5 -0.14 -0.25 0.00 -0.01 -0.01 0.00 0.12 0.10 0.00 4 1 0.14 0.25 0.00 -0.12 -0.21 0.00 -0.10 -0.32 0.00 5 5 0.29 0.00 0.00 0.02 0.00 0.00 -0.05 -0.07 0.00 6 1 -0.29 0.00 0.00 0.24 0.00 0.00 0.12 -0.10 0.00 7 7 0.15 0.00 0.00 0.11 0.00 0.00 -0.02 -0.08 0.00 8 1 0.39 0.00 0.00 -0.51 0.00 0.00 0.16 -0.09 0.00 9 7 -0.07 0.13 0.00 -0.05 0.09 0.00 -0.05 0.05 0.00 10 1 -0.19 0.33 0.00 0.26 -0.44 0.00 0.27 -0.52 0.00 11 7 -0.07 -0.13 0.00 -0.05 -0.09 0.00 0.08 0.02 0.00 12 1 -0.19 -0.33 0.00 0.26 0.44 0.00 -0.16 -0.41 0.00 22 23 24 E' E' E' Frequencies -- 1400.3331 1492.4898 1492.4902 Red. masses -- 1.9466 4.2434 4.2434 Frc consts -- 2.2490 5.5692 5.5692 IR Inten -- 10.5865 494.3404 494.3343 Atom AN X Y Z X Y Z X Y Z 1 5 -0.04 -0.08 0.00 0.18 0.02 0.00 -0.09 0.24 0.00 2 1 -0.15 0.05 0.00 0.13 0.15 0.00 0.17 -0.18 0.00 3 5 0.03 0.15 0.00 0.20 0.10 0.00 -0.01 0.22 0.00 4 1 -0.23 -0.25 0.00 0.03 -0.22 0.00 -0.21 -0.08 0.00 5 5 0.20 -0.02 0.00 0.26 0.04 0.00 -0.07 0.17 0.00 6 1 -0.45 -0.03 0.00 -0.24 0.05 0.00 0.06 0.19 0.00 7 7 0.07 -0.02 0.00 -0.27 -0.02 0.00 0.07 -0.09 0.00 8 1 -0.59 -0.02 0.00 0.59 -0.02 0.00 -0.16 -0.09 0.00 9 7 -0.06 -0.06 0.00 -0.12 0.02 0.00 0.12 -0.25 0.00 10 1 -0.15 0.09 0.00 0.00 -0.18 0.00 -0.31 0.50 0.00 11 7 -0.02 0.07 0.00 -0.16 -0.14 0.00 -0.04 -0.21 0.00 12 1 -0.27 -0.34 0.00 0.16 0.40 0.00 0.27 0.34 0.00 25 26 27 E' E' A1' Frequencies -- 2639.8989 2639.8994 2649.8266 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5113 4.5113 4.5546 IR Inten -- 283.8103 283.8159 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.02 -0.01 0.00 -0.06 -0.04 0.00 0.05 0.03 0.00 2 1 0.18 0.10 0.00 0.68 0.39 0.00 -0.50 -0.29 0.00 3 5 0.05 -0.03 0.00 -0.05 0.03 0.00 -0.05 0.03 0.00 4 1 -0.50 0.29 0.00 0.50 -0.29 0.00 0.50 -0.29 0.00 5 5 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 6 1 0.00 0.78 0.00 0.00 0.21 0.00 0.00 0.57 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 -0.01 0.00 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 -0.01 0.00 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 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 28 29 30 A1' E' E' Frequencies -- 3642.1941 3644.0169 3644.0169 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4163 8.4193 8.4193 IR Inten -- 0.0000 39.8083 39.8097 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 -0.06 0.00 0.00 -0.02 0.00 8 1 0.00 -0.58 0.00 0.00 0.79 0.00 0.00 0.21 0.00 9 7 -0.04 -0.02 0.00 -0.01 -0.01 0.00 -0.05 -0.03 0.00 10 1 0.50 0.29 0.00 0.18 0.10 0.00 0.68 0.39 0.00 11 7 0.04 -0.02 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 12 1 -0.50 0.29 0.00 -0.50 0.29 0.00 0.50 -0.29 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 -- 342.52380 342.52380 685.04761 X 0.23467 0.97208 0.00000 Y 0.97208 -0.23467 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25287 0.25287 0.12643 Rotational constants (GHZ): 5.26895 5.26895 2.63448 Zero-point vibrational energy 245818.9 (Joules/Mol) 58.75214 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.80 416.80 581.91 755.48 755.48 (Kelvin) 1021.63 1021.63 1053.65 1243.90 1335.05 1335.05 1348.39 1359.34 1359.34 1359.76 1513.77 1555.00 1555.00 1792.45 1890.62 2014.76 2014.76 2147.36 2147.36 3798.22 3798.22 3812.50 5240.30 5242.92 5242.92 Zero-point correction= 0.093627 (Hartree/Particle) Thermal correction to Energy= 0.098837 Thermal correction to Enthalpy= 0.099782 Thermal correction to Gibbs Free Energy= 0.067194 Sum of electronic and zero-point Energies= -242.590972 Sum of electronic and thermal Energies= -242.585762 Sum of electronic and thermal Enthalpies= -242.584818 Sum of electronic and thermal Free Energies= -242.617405 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.021 20.441 68.587 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.244 14.480 7.166 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.476 Vibration 3 0.770 1.461 0.946 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.123888D-30 -30.906969 -71.165927 Total V=0 0.144078D+13 12.158596 27.996203 Vib (Bot) 0.255226D-42 -42.593074 -98.074178 Vib (Bot) 1 0.660249D+00 -0.180293 -0.415139 Vib (Bot) 2 0.660247D+00 -0.180294 -0.415142 Vib (Bot) 3 0.439247D+00 -0.357291 -0.822694 Vib (Bot) 4 0.305971D+00 -0.514320 -1.184265 Vib (Bot) 5 0.305969D+00 -0.514322 -1.184271 Vib (V=0) 0.296819D+01 0.472491 1.087951 Vib (V=0) 1 0.132821D+01 0.123266 0.283831 Vib (V=0) 2 0.132821D+01 0.123266 0.283829 Vib (V=0) 3 0.116554D+01 0.066526 0.153181 Vib (V=0) 4 0.108619D+01 0.035906 0.082676 Vib (V=0) 5 0.108619D+01 0.035905 0.082675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169140D+05 4.228246 9.735897 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000025346 0.000014633 0.000000000 2 1 -0.000002609 0.000001506 0.000000000 3 5 0.000025346 0.000014633 0.000000000 4 1 0.000002609 0.000001506 0.000000000 5 5 0.000000000 -0.000029267 0.000000000 6 1 0.000000000 -0.000003013 0.000000000 7 7 0.000000000 -0.000023995 0.000000000 8 1 0.000000000 0.000006116 0.000000000 9 7 -0.000020780 0.000011997 0.000000000 10 1 0.000005297 -0.000003058 0.000000000 11 7 0.000020780 0.000011997 0.000000000 12 1 -0.000005297 -0.000003058 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029267 RMS 0.000011101 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 --- 0.00863 0.00863 0.01377 0.02653 0.03932 Eigenvalues --- 0.03932 0.04351 0.04721 0.04721 0.05459 Eigenvalues --- 0.05459 0.08140 0.08140 0.13846 0.16583 Eigenvalues --- 0.16583 0.17011 0.17472 0.22397 0.32871 Eigenvalues --- 0.32871 0.60014 0.60014 0.71525 0.74281 Eigenvalues --- 0.99832 0.99832 1.15189 1.15189 1.15422 Angle between quadratic step and forces= 44.20 degrees. ClnCor: largest displacement from symmetrization is 8.65D-10 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 6. 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 -2.37425 -0.00003 0.00000 -0.00007 -0.00007 -2.37432 Y1 1.37077 0.00001 0.00000 0.00004 0.00004 1.37081 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -4.33013 0.00000 0.00000 -0.00007 -0.00007 -4.33020 Y2 2.50000 0.00000 0.00000 0.00004 0.00004 2.50004 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.37425 0.00003 0.00000 0.00007 0.00007 2.37432 Y3 1.37077 0.00001 0.00000 0.00004 0.00004 1.37081 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 4.33013 0.00000 0.00000 0.00007 0.00007 4.33020 Y4 2.50000 0.00000 0.00000 0.00004 0.00004 2.50004 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.74154 -0.00003 0.00000 -0.00008 -0.00008 -2.74162 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -5.00001 0.00000 0.00000 -0.00008 -0.00008 -5.00009 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 2.66354 -0.00002 0.00000 -0.00004 -0.00004 2.66350 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 4.57159 0.00001 0.00000 -0.00002 -0.00002 4.57156 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.30669 -0.00002 0.00000 -0.00004 -0.00004 2.30666 Y9 -1.33177 0.00001 0.00000 0.00002 0.00002 -1.33175 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 3.95911 0.00001 0.00000 -0.00002 -0.00002 3.95909 Y10 -2.28579 0.00000 0.00000 0.00001 0.00001 -2.28578 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.30669 0.00002 0.00000 0.00004 0.00004 -2.30666 Y11 -1.33177 0.00001 0.00000 0.00002 0.00002 -1.33175 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -3.95911 -0.00001 0.00000 0.00002 0.00002 -3.95909 Y12 -2.28579 0.00000 0.00000 0.00001 0.00001 -2.28578 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000084 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-5.201178D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RB3LYP|6-31G(d,p)|B3H6N3|JJ1516|15 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine||Borazine OPT 1 D3H_FREQ||0,1|B,-1.256396978,0 .7253810382,0.|H,-2.2914072801,1.3229445148,0.|B,1.256396978,0.7253810 382,0.|H,2.2914072801,1.3229445148,0.|B,0.,-1.4507623621,0.|H,0.,-2.64 58893153,0.|N,0.,1.409484,0.|H,0.,2.41918,0.|N,1.2206490327,-0.7047421 429,0.|H,2.0950714188,-1.2095901429,0.|N,-1.2206490327,-0.7047421429,0 .|H,-2.0950714188,-1.2095901429,0.||Version=EM64W-G09RevD.01|State=1-A 1'|HF=-242.6845992|RMSD=3.589e-009|RMSF=1.110e-005|ZeroPoint=0.0936275 |Thermal=0.0988374|Dipole=0.,0.,0.|DipoleDeriv=1.0317421,0.0849644,0., 0.0850008,1.1298518,0.,0.,0.,0.3524709,-0.3055211,0.1009309,0.,0.10093 19,-0.1889578,0.,0.,0.,-0.1249344,1.0317421,-0.0849644,0.,-0.0850008,1 .1298518,0.,0.,0.,0.3524709,-0.3055211,-0.1009309,0.,-0.1009319,-0.188 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,0.00000301,0.,0.,0.00002399,0.,0.,-0.00000612,0.,0.00002078,-0.000012 00,0.,-0.00000530,0.00000306,0.,-0.00002078,-0.00001200,0.,0.00000530, 0.00000306,0.|||@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 7 minutes 7.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 15 17:46:14 2018.