Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7628. 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 17-May-2018 ****************************************** %chk=H:\3rdyearlab\Benzene and Borazine\gzy_borazine_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- borazine freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 1.25651 0.72544 0. H 2.29143 1.32296 0. B 0. -1.45089 0. H 0. -2.64592 0. B -1.25651 0.72544 0. H -2.29143 1.32296 0. N 0. 1.40922 0. H 0. 2.41895 0. N 1.22042 -0.70461 0. H 2.09487 -1.20947 0. N -1.22042 -0.70461 0. H -2.09487 -1.20947 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 1.256506 0.725444 0.000000 2 1 0 2.291432 1.322959 0.000000 3 5 0 0.000000 -1.450888 0.000000 4 1 0 0.000000 -2.645918 0.000000 5 5 0 -1.256506 0.725444 0.000000 6 1 0 -2.291432 1.322959 0.000000 7 7 0 0.000000 1.409216 0.000000 8 1 0 0.000000 2.418947 0.000000 9 7 0 1.220417 -0.704608 0.000000 10 1 0 2.094870 -1.209474 0.000000 11 7 0 -1.220417 -0.704608 0.000000 12 1 0 -2.094870 -1.209474 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195030 0.000000 3 B 2.513012 3.597900 0.000000 4 H 3.597901 4.582864 1.195030 0.000000 5 B 2.513012 3.597901 2.513012 3.597901 0.000000 6 H 3.597901 4.582864 3.597900 4.582864 1.195030 7 N 1.430507 2.293055 2.860104 4.055134 1.430507 8 H 2.108734 2.540049 3.869835 5.064865 2.108734 9 N 1.430507 2.293055 1.430507 2.293055 2.860104 10 H 2.108735 2.540050 2.108734 2.540050 3.869836 11 N 2.860104 4.055134 1.430507 2.293055 1.430507 12 H 3.869836 5.064865 2.108734 2.540050 2.108735 6 7 8 9 10 6 H 0.000000 7 N 2.293055 0.000000 8 H 2.540049 1.009731 0.000000 9 N 4.055134 2.440834 3.353508 0.000000 10 H 5.064865 3.353508 4.189740 1.009732 0.000000 11 N 2.293055 2.440834 3.353508 2.440834 3.353508 12 H 2.540050 3.353508 4.189740 3.353508 4.189740 11 12 11 N 0.000000 12 H 1.009732 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 1.256506 0.725444 0.000000 2 1 0 2.291432 1.322959 0.000000 3 5 0 0.000000 -1.450888 0.000000 4 1 0 0.000000 -2.645918 0.000000 5 5 0 -1.256506 0.725444 0.000000 6 1 0 -2.291432 1.322959 0.000000 7 7 0 0.000000 1.409216 0.000000 8 1 0 0.000000 2.418947 0.000000 9 7 0 1.220417 -0.704608 0.000000 10 1 0 2.094870 -1.209474 0.000000 11 7 0 -1.220417 -0.704608 0.000000 12 1 0 -2.094870 -1.209474 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2695729 5.2695729 2.6347864 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 197.7628360262 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33473238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684587907 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33413847. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.44D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 6.56D+00 6.97D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 6.62D-01 1.60D-01. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 1.72D-02 2.85D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 1.38D-04 2.14D-03. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 6.89D-07 1.45D-04. 9 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.58D-09 7.33D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.47D-12 3.51D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 6.67D-09 XBig12= 7.24D-15 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -- -14.31544 -14.31544 -14.31543 -6.74676 -6.74675 Alpha occ. eigenvalues -- -6.74675 -0.88858 -0.83515 -0.83515 -0.55134 Alpha occ. eigenvalues -- -0.52458 -0.52458 -0.43398 -0.43398 -0.43202 Alpha occ. eigenvalues -- -0.38646 -0.36135 -0.31996 -0.31996 -0.27592 Alpha occ. eigenvalues -- -0.27592 Alpha virt. eigenvalues -- 0.02424 0.02424 0.08955 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12503 0.16901 0.19642 0.19642 0.24249 Alpha virt. eigenvalues -- 0.27181 0.27181 0.28705 0.34574 0.34574 Alpha virt. eigenvalues -- 0.42109 0.45501 0.45501 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50093 0.55310 0.55310 0.63695 0.67032 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79022 0.79022 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87417 0.88027 0.88507 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02087 1.07232 1.07232 1.09349 Alpha virt. eigenvalues -- 1.11073 1.12906 1.20958 1.20958 1.24718 Alpha virt. eigenvalues -- 1.24718 1.30866 1.30866 1.31038 1.42178 Alpha virt. eigenvalues -- 1.42178 1.49856 1.66293 1.74490 1.74490 Alpha virt. eigenvalues -- 1.80270 1.80270 1.84799 1.84799 1.91407 Alpha virt. eigenvalues -- 1.93288 1.93288 1.98914 2.14887 2.14887 Alpha virt. eigenvalues -- 2.29928 2.32512 2.33079 2.33079 2.34727 Alpha virt. eigenvalues -- 2.34727 2.35656 2.37704 2.37704 2.44112 Alpha virt. eigenvalues -- 2.47267 2.49634 2.49634 2.59839 2.59839 Alpha virt. eigenvalues -- 2.71136 2.71136 2.73533 2.90062 2.90062 Alpha virt. eigenvalues -- 2.90153 3.11318 3.14817 3.14817 3.15234 Alpha virt. eigenvalues -- 3.44240 3.44240 3.56562 3.62934 3.62934 Alpha virt. eigenvalues -- 4.02055 4.16626 4.16626 4.31361 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31544 -14.31544 -14.31543 -6.74676 -6.74675 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 0.00168 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 0.00411 -0.00031 18 3PX 0.00001 0.00001 0.00002 0.00001 -0.00010 19 3PY 0.00001 0.00000 0.00001 0.00001 -0.00011 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S 0.00000 0.00000 0.00001 0.57325 0.00000 22 2S 0.00000 -0.00012 0.00022 0.03277 0.00000 23 2PX 0.00048 0.00000 0.00000 0.00000 -0.00011 24 2PY 0.00000 -0.00017 0.00029 0.00160 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 0.00048 -0.00054 -0.00460 0.00000 27 3PX -0.00036 0.00000 0.00000 0.00000 -0.00094 28 3PY 0.00000 0.00015 -0.00008 0.00566 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 -0.00018 0.00025 -0.00489 0.00000 31 4YY 0.00000 -0.00004 0.00007 -0.00446 0.00000 32 4ZZ 0.00000 0.00005 -0.00006 -0.00588 0.00000 33 4XY 0.00023 0.00000 0.00000 0.00000 0.00044 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00000 37 2S 0.00000 0.00000 0.00006 0.00411 0.00000 38 3PX -0.00001 0.00000 0.00000 0.00000 0.00009 39 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 0.00000 0.00001 0.57325 -0.70198 42 2S -0.00010 0.00006 0.00022 0.03277 -0.03997 43 2PX -0.00001 0.00028 0.00025 0.00139 -0.00105 44 2PY 0.00028 0.00032 -0.00015 -0.00080 0.00054 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00041 -0.00024 -0.00054 -0.00460 0.00844 47 3PX 0.00002 -0.00022 -0.00007 0.00490 0.00198 48 3PY -0.00022 -0.00023 0.00004 -0.00283 -0.00168 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00002 0.00019 0.00011 -0.00456 0.00672 51 4YY -0.00021 -0.00008 0.00021 -0.00478 0.00603 52 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 0.00726 53 4XY 0.00000 0.00013 0.00009 -0.00022 -0.00025 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.00001 0.00000 0.00001 -0.00061 0.00052 57 2S 0.00000 0.00000 0.00006 0.00411 0.00031 58 3PX 0.00001 -0.00001 -0.00002 -0.00001 -0.00010 59 3PY -0.00001 0.00000 0.00001 0.00001 0.00011 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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-0.00051 -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 0.21648 97 2S 0.07940 0.07787 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 -0.02569 0.38289 103 2PX 0.00000 0.00000 0.50633 104 2PY 0.00000 0.00000 0.00000 0.53802 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.57226 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 0.11644 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 -0.00192 0.02938 0.07212 0.02404 0.00000 117 2S -0.00033 0.00213 0.02808 0.00936 0.00000 118 3PX -0.00034 0.00403 0.00110 0.00293 0.00000 119 3PY -0.00011 0.00134 0.00293 0.00017 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00275 106 107 108 109 110 106 3S 0.41238 107 3PX 0.00000 0.09579 108 3PY 0.00000 0.00000 0.09660 109 3PZ 0.00000 0.00000 0.00000 0.32849 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 0.04685 0.05341 0.01780 0.00000 0.00190 117 2S 0.00342 0.03412 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 0.21648 117 2S 0.07940 0.07787 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 0.54679 3 2PX 0.63451 4 2PY 0.61138 5 2PZ 0.25170 6 3S 0.24548 7 3PX 0.09918 8 3PY 0.05927 9 3PZ 0.16725 10 4XX 0.02598 11 4YY 0.02927 12 4ZZ -0.02133 13 4XY 0.02978 14 4XZ 0.00820 15 4YZ 0.01361 16 2 H 1S 0.52872 17 2S 0.55192 18 3PX 0.00395 19 3PY 0.00160 20 3PZ 0.00052 21 3 B 1S 1.99177 22 2S 0.54679 23 2PX 0.59981 24 2PY 0.64607 25 2PZ 0.25170 26 3S 0.24548 27 3PX 0.03931 28 3PY 0.11914 29 3PZ 0.16725 30 4XX 0.02927 31 4YY 0.02268 32 4ZZ -0.02133 33 4XY 0.03308 34 4XZ 0.01632 35 4YZ 0.00550 36 4 H 1S 0.52872 37 2S 0.55192 38 3PX 0.00042 39 3PY 0.00513 40 3PZ 0.00052 41 5 B 1S 1.99177 42 2S 0.54679 43 2PX 0.63451 44 2PY 0.61138 45 2PZ 0.25170 46 3S 0.24548 47 3PX 0.09918 48 3PY 0.05927 49 3PZ 0.16725 50 4XX 0.02598 51 4YY 0.02927 52 4ZZ -0.02133 53 4XY 0.02978 54 4XZ 0.00820 55 4YZ 0.01361 56 6 H 1S 0.52872 57 2S 0.55192 58 3PX 0.00395 59 3PY 0.00160 60 3PZ 0.00052 61 7 N 1S 1.99164 62 2S 0.77183 63 2PX 0.88750 64 2PY 0.80681 65 2PZ 0.86380 66 3S 0.79849 67 3PX 0.33519 68 3PY 0.34998 69 3PZ 0.68623 70 4XX -0.00295 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 0.20148 78 3PX 0.00600 79 3PY 0.01428 80 3PZ 0.00700 81 9 N 1S 1.99164 82 2S 0.77183 83 2PX 0.82698 84 2PY 0.86733 85 2PZ 0.86380 86 3S 0.79849 87 3PX 0.34628 88 3PY 0.33888 89 3PZ 0.68623 90 4XX -0.00543 91 4YY -0.00504 92 4ZZ -0.01870 93 4XY 0.00684 94 4XZ 0.00070 95 4YZ 0.00099 96 10 H 1S 0.52088 97 2S 0.20148 98 3PX 0.01221 99 3PY 0.00807 100 3PZ 0.00700 101 11 N 1S 1.99164 102 2S 0.77183 103 2PX 0.82698 104 2PY 0.86733 105 2PZ 0.86380 106 3S 0.79849 107 3PX 0.34628 108 3PY 0.33888 109 3PZ 0.68623 110 4XX -0.00543 111 4YY -0.00504 112 4ZZ -0.01870 113 4XY 0.00684 114 4XZ 0.00070 115 4YZ 0.00099 116 12 H 1S 0.52088 117 2S 0.20148 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 3.477783 0.383124 -0.009025 0.002907 -0.009025 0.002907 2 H 0.383124 0.779549 0.002907 -0.000098 0.002907 -0.000098 3 B -0.009025 0.002907 3.477783 0.383124 -0.009025 0.002907 4 H 0.002907 -0.000098 0.383124 0.779549 0.002907 -0.000098 5 B -0.009025 0.002907 -0.009025 0.002907 3.477783 0.383124 6 H 0.002907 -0.000098 0.002907 -0.000098 0.383124 0.779549 7 N 0.460243 -0.037313 -0.017049 -0.000062 0.460243 -0.037313 8 H -0.030053 -0.003448 0.000833 0.000008 -0.030053 -0.003448 9 N 0.460243 -0.037313 0.460243 -0.037313 -0.017049 -0.000062 10 H -0.030053 -0.003448 -0.030053 -0.003448 0.000833 0.000008 11 N -0.017049 -0.000062 0.460243 -0.037313 0.460243 -0.037313 12 H 0.000833 0.000008 -0.030053 -0.003448 -0.030053 -0.003448 7 8 9 10 11 12 1 B 0.460243 -0.030053 0.460243 -0.030053 -0.017049 0.000833 2 H -0.037313 -0.003448 -0.037313 -0.003448 -0.000062 0.000008 3 B -0.017049 0.000833 0.460243 -0.030053 0.460243 -0.030053 4 H -0.000062 0.000008 -0.037313 -0.003448 -0.037313 -0.003448 5 B 0.460243 -0.030053 -0.017049 0.000833 0.460243 -0.030053 6 H -0.037313 -0.003448 -0.000062 0.000008 -0.037313 -0.003448 7 N 6.334763 0.356190 -0.026691 0.002245 -0.026691 0.002245 8 H 0.356190 0.455338 0.002245 -0.000108 0.002245 -0.000108 9 N -0.026691 0.002245 6.334763 0.356190 -0.026691 0.002245 10 H 0.002245 -0.000108 0.356190 0.455338 0.002245 -0.000108 11 N -0.026691 0.002245 -0.026691 0.002245 6.334763 0.356190 12 H 0.002245 -0.000108 0.002245 -0.000108 0.356190 0.455338 Mulliken charges: 1 1 B 0.307166 2 H -0.086716 3 B 0.307166 4 H -0.086716 5 B 0.307166 6 H -0.086716 7 N -0.470809 8 H 0.250359 9 N -0.470809 10 H 0.250359 11 N -0.470809 12 H 0.250359 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220450 3 B 0.220450 5 B 0.220450 7 N -0.220450 9 N -0.220450 11 N -0.220450 APT charges: 1 1 B 0.837927 2 H -0.206394 3 B 0.837921 4 H -0.206388 5 B 0.837927 6 H -0.206394 7 N -0.820410 8 H 0.188827 9 N -0.820364 10 H 0.188819 11 N -0.820364 12 H 0.188819 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.631534 3 B 0.631533 5 B 0.631534 7 N -0.631583 9 N -0.631545 11 N -0.631545 Electronic spatial extent (au): = 476.1827 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= -33.2444 YY= -33.2444 ZZ= -36.8202 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1919 YY= 1.1919 ZZ= -2.3839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3889 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3889 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8440 YYYY= -303.8440 ZZZZ= -36.6027 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2813 XXZZ= -61.7456 YYZZ= -61.7456 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977628360262D+02 E-N=-9.595295182179D+02 KE= 2.403815781513D+02 Symmetry A1 KE= 1.512557588930D+02 Symmetry A2 KE= 2.950953167701D+00 Symmetry B1 KE= 8.093766666316D+01 Symmetry B2 KE= 5.237199427427D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315436 21.954822 2 (E')--O -14.315436 21.954822 3 (A1')--O -14.315433 21.954752 4 (A1')--O -6.746762 10.796637 5 (E')--O -6.746754 10.794914 6 (E')--O -6.746754 10.794914 7 (A1')--O -0.888580 1.825049 8 (E')--O -0.835150 1.979306 9 (E')--O -0.835150 1.979306 10 (A1')--O -0.551341 1.276480 11 (E')--O -0.524579 1.473353 12 (E')--O -0.524579 1.473353 13 (E')--O -0.433981 1.481344 14 (E')--O -0.433981 1.481344 15 (A2')--O -0.432019 1.596735 16 (A1')--O -0.386462 0.902862 17 (A2")--O -0.361349 1.143123 18 (E')--O -0.319956 1.188360 19 (E')--O -0.319956 1.188360 20 (E")--O -0.275919 1.475477 21 (E")--O -0.275919 1.475477 22 (E")--V 0.024242 1.053012 23 (E")--V 0.024242 1.053012 24 (A1')--V 0.089547 1.039775 25 (E')--V 0.118254 1.085498 26 (E')--V 0.118254 1.085498 27 (A2")--V 0.125028 1.392403 28 (A1')--V 0.169011 1.091902 29 (E')--V 0.196424 1.111712 30 (E')--V 0.196424 1.111712 31 (A2')--V 0.242495 0.752660 32 (E')--V 0.271815 1.069667 33 (E')--V 0.271815 1.069667 34 (A1')--V 0.287049 1.026968 35 (E')--V 0.345741 1.607496 36 (E')--V 0.345741 1.607496 37 (A2")--V 0.421089 1.588790 38 (E')--V 0.455011 1.253724 39 (E')--V 0.455011 1.253724 40 (E")--V 0.479114 1.516978 41 (E")--V 0.479114 1.516978 42 (A1')--V 0.500926 1.391378 43 (E')--V 0.553100 2.133256 44 (E')--V 0.553100 2.133256 45 (A1')--V 0.636950 3.008266 46 (A2')--V 0.670319 2.914168 47 (E')--V 0.763924 2.072861 48 (E')--V 0.763924 2.072861 49 (E")--V 0.790218 2.857702 50 (E")--V 0.790218 2.857702 51 (E')--V 0.837998 2.553192 52 (E')--V 0.837998 2.553192 53 (A1')--V 0.874165 1.921533 54 (A2")--V 0.880270 2.876454 55 (A1')--V 0.885074 2.852006 56 (E')--V 0.889078 2.602075 57 (E')--V 0.889078 2.602075 58 (A2')--V 1.020874 2.261311 59 (E')--V 1.072323 2.407305 60 (E')--V 1.072323 2.407305 61 (A1")--V 1.093488 2.039236 62 (A1')--V 1.110729 2.632548 63 (A2")--V 1.129061 2.032641 64 (E")--V 1.209581 2.101162 65 (E")--V 1.209581 2.101162 66 (E')--V 1.247179 2.312959 67 (E')--V 1.247179 2.312959 68 (E")--V 1.308658 2.291600 69 (E")--V 1.308658 2.291600 70 (A1')--V 1.310379 2.176950 71 (E')--V 1.421776 2.745434 72 (E')--V 1.421776 2.745434 73 (A1')--V 1.498558 2.514648 74 (A2')--V 1.662930 3.325886 75 (E')--V 1.744902 3.159540 76 (E')--V 1.744902 3.159540 77 (E')--V 1.802704 3.024146 78 (E')--V 1.802704 3.024146 79 (E")--V 1.847990 2.817971 80 (E")--V 1.847990 2.817971 81 (A2")--V 1.914073 2.886446 82 (E')--V 1.932883 3.310711 83 (E')--V 1.932883 3.310711 84 (A1')--V 1.989142 3.270152 85 (E")--V 2.148871 3.311434 86 (E")--V 2.148871 3.311434 87 (A2')--V 2.299281 3.604261 88 (A2")--V 2.325116 3.124040 89 (E')--V 2.330792 3.548216 90 (E')--V 2.330792 3.548216 91 (E")--V 2.347268 3.141203 92 (E")--V 2.347268 3.141203 93 (A1')--V 2.356565 3.796499 94 (E')--V 2.377043 3.711613 95 (E')--V 2.377043 3.711613 96 (A2')--V 2.441117 3.419638 97 (A1")--V 2.472673 3.627623 98 (E')--V 2.496337 3.784116 99 (E')--V 2.496337 3.784116 100 (E")--V 2.598392 3.553961 101 (E")--V 2.598392 3.553961 102 (E')--V 2.711364 4.140872 103 (E')--V 2.711364 4.140872 104 (A2")--V 2.735331 3.729429 105 (E')--V 2.900621 4.502398 106 (E')--V 2.900621 4.502398 107 (A1')--V 2.901530 4.661612 108 (A2')--V 3.113177 4.564147 109 (E')--V 3.148172 4.609122 110 (E')--V 3.148172 4.609122 111 (A1')--V 3.152342 5.006011 112 (E')--V 3.442401 5.692301 113 (E')--V 3.442401 5.692301 114 (A1')--V 3.565616 6.696950 115 (E')--V 3.629336 7.638067 116 (E')--V 3.629336 7.638067 117 (A1')--V 4.020546 7.867921 118 (E')--V 4.166255 9.795675 119 (E')--V 4.166255 9.795675 120 (A1')--V 4.313609 8.870693 Total kinetic energy from orbitals= 2.403815781513D+02 Exact polarizability: 62.440 0.000 62.438 0.000 0.000 27.639 Approx polarizability: 84.815 0.000 84.815 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 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 -6.65177 2 B 1 S Val( 2S) 0.62936 0.07011 3 B 1 S Ryd( 3S) 0.00092 0.77047 4 B 1 S Ryd( 4S) 0.00018 3.13984 5 B 1 px Val( 2p) 0.68986 0.19765 6 B 1 px Ryd( 3p) 0.00365 0.57865 7 B 1 py Val( 2p) 0.54929 0.19365 8 B 1 py Ryd( 3p) 0.00446 0.49237 9 B 1 pz Val( 2p) 0.37020 0.01430 10 B 1 pz Ryd( 3p) 0.00048 0.44323 11 B 1 dxy Ryd( 3d) 0.00150 2.20044 12 B 1 dxz Ryd( 3d) 0.00072 1.52599 13 B 1 dyz Ryd( 3d) 0.00102 1.56186 14 B 1 dx2y2 Ryd( 3d) 0.00177 2.08672 15 B 1 dz2 Ryd( 3d) 0.00050 1.90444 16 H 2 S Val( 1S) 1.07583 0.00996 17 H 2 S Ryd( 2S) 0.00025 0.73750 18 H 2 px Ryd( 2p) 0.00032 2.82223 19 H 2 py Ryd( 2p) 0.00011 2.54037 20 H 2 pz Ryd( 2p) 0.00001 2.22595 21 B 3 S Cor( 1S) 1.99917 -6.65177 22 B 3 S Val( 2S) 0.62936 0.07011 23 B 3 S Ryd( 3S) 0.00092 0.77047 24 B 3 S Ryd( 4S) 0.00018 3.13984 25 B 3 px Val( 2p) 0.47901 0.19164 26 B 3 px Ryd( 3p) 0.00486 0.44922 27 B 3 py Val( 2p) 0.76015 0.19966 28 B 3 py Ryd( 3p) 0.00325 0.62179 29 B 3 pz Val( 2p) 0.37020 0.01430 30 B 3 pz Ryd( 3p) 0.00048 0.44323 31 B 3 dxy Ryd( 3d) 0.00191 2.02986 32 B 3 dxz Ryd( 3d) 0.00118 1.57979 33 B 3 dyz Ryd( 3d) 0.00057 1.50806 34 B 3 dx2y2 Ryd( 3d) 0.00136 2.25731 35 B 3 dz2 Ryd( 3d) 0.00050 1.90444 36 H 4 S Val( 1S) 1.07583 0.00996 37 H 4 S Ryd( 2S) 0.00025 0.73750 38 H 4 px Ryd( 2p) 0.00001 2.39945 39 H 4 py Ryd( 2p) 0.00042 2.96316 40 H 4 pz Ryd( 2p) 0.00001 2.22595 41 B 5 S Cor( 1S) 1.99917 -6.65177 42 B 5 S Val( 2S) 0.62936 0.07011 43 B 5 S Ryd( 3S) 0.00092 0.77047 44 B 5 S Ryd( 4S) 0.00018 3.13984 45 B 5 px Val( 2p) 0.68986 0.19765 46 B 5 px Ryd( 3p) 0.00365 0.57865 47 B 5 py Val( 2p) 0.54929 0.19365 48 B 5 py Ryd( 3p) 0.00446 0.49237 49 B 5 pz Val( 2p) 0.37020 0.01430 50 B 5 pz Ryd( 3p) 0.00048 0.44323 51 B 5 dxy Ryd( 3d) 0.00150 2.20044 52 B 5 dxz Ryd( 3d) 0.00072 1.52599 53 B 5 dyz Ryd( 3d) 0.00102 1.56186 54 B 5 dx2y2 Ryd( 3d) 0.00177 2.08672 55 B 5 dz2 Ryd( 3d) 0.00050 1.90444 56 H 6 S Val( 1S) 1.07583 0.00996 57 H 6 S Ryd( 2S) 0.00025 0.73750 58 H 6 px Ryd( 2p) 0.00032 2.82223 59 H 6 py Ryd( 2p) 0.00011 2.54037 60 H 6 pz Ryd( 2p) 0.00001 2.22595 61 N 7 S Cor( 1S) 1.99943 -14.13056 62 N 7 S Val( 2S) 1.38319 -0.58955 63 N 7 S Ryd( 3S) 0.00034 1.59058 64 N 7 S Ryd( 4S) 0.00002 3.78990 65 N 7 px Val( 2p) 1.60175 -0.28169 66 N 7 px Ryd( 3p) 0.00094 1.15464 67 N 7 py Val( 2p) 1.48618 -0.22332 68 N 7 py Ryd( 3p) 0.00238 1.28113 69 N 7 pz Val( 2p) 1.62700 -0.22312 70 N 7 pz Ryd( 3p) 0.00005 0.82008 71 N 7 dxy Ryd( 3d) 0.00014 2.54174 72 N 7 dxz Ryd( 3d) 0.00004 1.98346 73 N 7 dyz Ryd( 3d) 0.00007 1.94399 74 N 7 dx2y2 Ryd( 3d) 0.00039 2.73181 75 N 7 dz2 Ryd( 3d) 0.00040 2.36155 76 H 8 S Val( 1S) 0.56576 0.16528 77 H 8 S Ryd( 2S) 0.00101 0.62905 78 H 8 px Ryd( 2p) 0.00035 2.51079 79 H 8 py Ryd( 2p) 0.00053 3.09285 80 H 8 pz Ryd( 2p) 0.00039 2.26812 81 N 9 S Cor( 1S) 1.99943 -14.13056 82 N 9 S Val( 2S) 1.38319 -0.58955 83 N 9 S Ryd( 3S) 0.00034 1.59058 84 N 9 S Ryd( 4S) 0.00002 3.78990 85 N 9 px Val( 2p) 1.51508 -0.23791 86 N 9 px Ryd( 3p) 0.00202 1.24951 87 N 9 py Val( 2p) 1.57286 -0.26710 88 N 9 py Ryd( 3p) 0.00130 1.18626 89 N 9 pz Val( 2p) 1.62700 -0.22312 90 N 9 pz Ryd( 3p) 0.00005 0.82008 91 N 9 dxy Ryd( 3d) 0.00033 2.68429 92 N 9 dxz Ryd( 3d) 0.00006 1.95386 93 N 9 dyz Ryd( 3d) 0.00005 1.97360 94 N 9 dx2y2 Ryd( 3d) 0.00021 2.58926 95 N 9 dz2 Ryd( 3d) 0.00040 2.36155 96 H 10 S Val( 1S) 0.56576 0.16528 97 H 10 S Ryd( 2S) 0.00101 0.62905 98 H 10 px Ryd( 2p) 0.00049 2.94733 99 H 10 py Ryd( 2p) 0.00040 2.65631 100 H 10 pz Ryd( 2p) 0.00039 2.26812 101 N 11 S Cor( 1S) 1.99943 -14.13056 102 N 11 S Val( 2S) 1.38319 -0.58955 103 N 11 S Ryd( 3S) 0.00034 1.59058 104 N 11 S Ryd( 4S) 0.00002 3.78990 105 N 11 px Val( 2p) 1.51508 -0.23791 106 N 11 px Ryd( 3p) 0.00202 1.24951 107 N 11 py Val( 2p) 1.57286 -0.26710 108 N 11 py Ryd( 3p) 0.00130 1.18626 109 N 11 pz Val( 2p) 1.62700 -0.22312 110 N 11 pz Ryd( 3p) 0.00005 0.82008 111 N 11 dxy Ryd( 3d) 0.00033 2.68429 112 N 11 dxz Ryd( 3d) 0.00006 1.95386 113 N 11 dyz Ryd( 3d) 0.00005 1.97360 114 N 11 dx2y2 Ryd( 3d) 0.00021 2.58926 115 N 11 dz2 Ryd( 3d) 0.00040 2.36155 116 H 12 S Val( 1S) 0.56576 0.16528 117 H 12 S Ryd( 2S) 0.00101 0.62905 118 H 12 px Ryd( 2p) 0.00049 2.94733 119 H 12 py Ryd( 2p) 0.00040 2.65631 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 0.74691 1.99917 2.23872 0.01521 4.25309 H 2 -0.07652 0.00000 1.07583 0.00069 1.07652 B 3 0.74691 1.99917 2.23872 0.01521 4.25309 H 4 -0.07652 0.00000 1.07583 0.00069 1.07652 B 5 0.74691 1.99917 2.23872 0.01521 4.25309 H 6 -0.07652 0.00000 1.07583 0.00069 1.07652 N 7 -1.10234 1.99943 6.09813 0.00478 8.10234 H 8 0.43196 0.00000 0.56576 0.00228 0.56804 N 9 -1.10234 1.99943 6.09813 0.00478 8.10234 H 10 0.43196 0.00000 0.56576 0.00228 0.56804 N 11 -1.10234 1.99943 6.09813 0.00478 8.10234 H 12 0.43196 0.00000 0.56576 0.00228 0.56804 ======================================================================= * Total * 0.00000 11.99579 29.93531 0.06890 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93531 ( 99.7844% of 30) Natural Minimal Basis 41.93110 ( 99.8360% of 42) Natural Rydberg Basis 0.06890 ( 0.1640% 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( 4.71) H 8 1S( 0.57) N 9 [core]2S( 1.38)2p( 4.71) H 10 1S( 0.57) N 11 [core]2S( 1.38)2p( 4.71) 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 40.69803 1.30197 6 12 0 3 3 3 0.03 2(2) 1.90 40.69803 1.30197 6 12 0 3 3 3 0.03 3(1) 1.80 41.27957 0.72043 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28377 ( 97.613% of 30) ================== ============================ Total Lewis 41.27957 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67717 ( 1.612% of 42) Rydberg non-Lewis 0.04326 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72043 ( 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( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6120 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 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 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3932 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 76.47%) 0.8745* N 7 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3378 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 3. (1.82088) BD ( 2) B 1 - N 7 ( 11.79%) 0.3433* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 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 4. (1.98437) BD ( 1) B 1 - N 9 ( 23.53%) 0.4851* B 1 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 76.47%) 0.8745* N 9 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0610 0.0137 0.7812 -0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 5. (1.98670) BD ( 1) B 3 - H 4 ( 45.97%) 0.6780* B 3 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6120 0.0129 -0.0016 0.0000 0.0000 -0.7898 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 6. (1.98437) BD ( 1) B 3 - N 9 ( 23.53%) 0.4851* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 76.47%) 0.8745* N 9 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4435 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0027 0.0085 7. (1.82088) BD ( 2) B 3 - N 9 ( 11.79%) 0.3433* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0477 0.0387 0.0000 0.0000 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0042 0.0019 0.0000 0.0000 8. (1.98437) BD ( 1) B 3 - N 11 ( 23.53%) 0.4851* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6461 -0.0138 -0.4435 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0027 -0.0085 9. (1.98670) BD ( 1) B 5 - H 6 ( 45.97%) 0.6780* B 5 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6120 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 10. (1.98437) BD ( 1) B 5 - N 7 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3932 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 76.47%) 0.8745* N 7 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3378 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 11. (1.98437) BD ( 1) B 5 - N 11 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0610 -0.0137 0.7812 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 12. (1.82088) BD ( 2) B 5 - N 11 ( 11.79%) 0.3433* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 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 0.0037 0.0027 0.0000 0.0000 13. (1.98494) BD ( 1) N 7 - H 8 ( 71.92%) 0.8481* N 7 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 0.0000 0.0000 0.8783 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( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 0.7606 0.0113 -0.4392 -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( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 0.7606 0.0113 0.4392 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 ( 28.08%) 0.5299* H 12 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 16. (1.99917) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00332) RY*( 1) B 1 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3830 0.0000 0.0000 0.2211 -0.0479 23. (0.00272) 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 -0.0068 0.0000 0.0000 0.0118 0.0000 24. (0.00202) RY*( 3) B 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 -0.5074 0.8602 0.0000 0.0000 25. (0.00072) RY*( 4) B 1 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.27%) 0.0000 0.0145 0.9310 0.0055 -0.0258 0.1484 -0.0149 0.0857 0.0000 0.0000 0.2763 0.0000 0.0000 0.1595 0.0306 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 0.0092 -0.0499 -0.0159 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 27. (0.00021) RY*( 6) B 1 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1350 0.9215 0.0067 -0.1170 0.0038 -0.0676 0.0000 0.0000 -0.2925 0.0000 0.0000 -0.1688 0.0136 28. (0.00012) RY*( 7) B 1 s( 0.00%)p 1.00( 63.33%)d 0.58( 36.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7958 0.0000 -0.5150 -0.3186 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( 36.80%)d 1.72( 63.20%) 31. (0.00001) RY*(10) B 1 s( 0.19%)p 1.20( 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 0.0302 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( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -0.0479 37. (0.00272) RY*( 2) B 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0819 0.9966 0.0000 0.0000 0.0000 0.0000 0.0136 0.0000 0.0000 0.0000 0.0000 38. (0.00202) RY*( 3) B 3 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 0.9987 0.0093 0.0000 0.0000 39. (0.00072) RY*( 4) B 3 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.27%) 0.0000 0.0145 0.9310 0.0055 0.0000 0.0000 0.0297 -0.1714 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3190 0.0306 40. (0.00042) RY*( 5) B 3 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0576 -0.0183 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 41. (0.00021) RY*( 6) B 3 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1350 0.9215 0.0000 0.0000 -0.0077 0.1351 0.0000 0.0000 0.0000 0.0000 0.0000 0.3377 0.0136 42. (0.00012) RY*( 7) B 3 s( 0.00%)p 1.00( 63.33%)d 0.58( 36.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7958 0.0000 -0.0184 0.6053 0.0000 0.0000 43. (0.00000) RY*( 8) B 3 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 44. (0.00000) RY*( 9) B 3 s( 26.29%)p 0.57( 14.96%)d 2.23( 58.75%) 45. (0.00001) RY*(10) B 3 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 46. (0.00025) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0349 0.0000 47. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00001) RY*( 3) H 4 s( 0.16%)p99.99( 99.84%) 49. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 50. (0.00332) RY*( 1) B 5 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3830 0.0000 0.0000 0.2211 -0.0479 51. (0.00272) RY*( 2) B 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0068 0.0000 0.0000 0.0118 0.0000 52. (0.00202) RY*( 3) B 5 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 0.4913 0.8696 0.0000 0.0000 53. (0.00072) RY*( 4) B 5 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.27%) 0.0000 0.0145 0.9310 0.0055 0.0258 -0.1484 -0.0149 0.0857 0.0000 0.0000 -0.2763 0.0000 0.0000 0.1595 0.0306 54. (0.00042) RY*( 5) B 5 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0092 -0.0499 -0.0159 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 55. (0.00021) RY*( 6) B 5 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1350 0.9215 -0.0067 0.1170 0.0038 -0.0676 0.0000 0.0000 0.2925 0.0000 0.0000 -0.1688 0.0136 56. (0.00012) RY*( 7) B 5 s( 0.00%)p 1.00( 63.33%)d 0.58( 36.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7958 0.0000 0.5334 -0.2867 0.0000 0.0000 57. (0.00000) RY*( 8) B 5 s( 26.28%)p 0.57( 15.00%)d 2.23( 58.72%) 58. (0.00000) RY*( 9) B 5 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 59. (0.00001) RY*(10) B 5 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 60. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0302 0.0175 0.0000 61. (0.00001) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) 62. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 63. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 64. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.48%)d 9.45( 6.80%) 0.0000 -0.0249 0.0790 -0.0185 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 -0.0001 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( 81.12%)p 0.00( 0.12%)d 0.23( 18.76%) 0.0000 -0.0044 0.8798 0.1927 0.0000 0.0000 0.0050 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3794 -0.2091 67. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.02%)d 0.72( 41.98%) 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( 0.23%) 71. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.98%)d 1.38( 58.02%) 72. (0.00001) RY*( 9) N 7 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 73. (0.00001) RY*(10) N 7 s( 5.34%)p 0.01( 0.04%)d17.70( 94.62%) 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%)p64.94( 98.48%) 78. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.48%)d 9.45( 6.80%) 0.0000 -0.0249 0.0790 -0.0185 0.0034 0.8328 -0.0020 -0.4808 0.0000 0.0000 0.2258 0.0000 0.0000 -0.1303 -0.0001 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( 81.12%)p 0.00( 0.12%)d 0.23( 18.76%) 0.0000 -0.0044 0.8798 0.1927 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3285 0.0000 0.0000 0.1897 -0.2091 81. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.02%)d 0.72( 41.98%) 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( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 85. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.98%)d 1.38( 58.02%) 86. (0.00001) RY*( 9) N 9 s( 13.28%)p 0.54( 7.23%)d 5.99( 79.50%) 87. (0.00001) RY*(10) N 9 s( 5.29%)p 0.01( 0.03%)d17.90( 94.68%) 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%)p64.94( 98.48%) 92. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.48%)d 9.45( 6.80%) 0.0000 -0.0249 0.0790 -0.0185 -0.0034 -0.8328 -0.0020 -0.4808 0.0000 0.0000 -0.2258 0.0000 0.0000 -0.1303 -0.0001 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( 81.12%)p 0.00( 0.12%)d 0.23( 18.76%) 0.0000 -0.0044 0.8798 0.1927 -0.0044 -0.0296 -0.0025 -0.0171 0.0000 0.0000 0.3285 0.0000 0.0000 0.1897 -0.2091 95. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.02%)d 0.72( 41.98%) 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( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 99. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.98%)d 1.38( 58.02%) 100. (0.00001) RY*( 9) N 11 s( 13.28%)p 0.54( 7.23%)d 5.99( 79.50%) 101. (0.00001) RY*(10) N 11 s( 5.29%)p 0.01( 0.03%)d17.90( 94.68%) 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%)p64.94( 98.48%) 106. (0.00614) BD*( 1) B 1 - H 2 ( 54.03%) 0.7351* B 1 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6120 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 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 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3932 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 23.53%) -0.4851* N 7 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3378 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 108. (0.17644) BD*( 2) B 1 - N 7 ( 88.21%) 0.9392* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 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 109. (0.01540) BD*( 1) B 1 - N 9 ( 76.47%) 0.8745* B 1 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 23.53%) -0.4851* N 9 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0610 0.0137 0.7812 -0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 110. (0.00614) BD*( 1) B 3 - H 4 ( 54.03%) 0.7351* B 3 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6120 0.0129 -0.0016 0.0000 0.0000 -0.7898 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 45.97%) -0.6780* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 111. (0.01540) BD*( 1) B 3 - N 9 ( 76.47%) 0.8745* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 23.53%) -0.4851* N 9 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4435 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0027 0.0085 112. (0.17644) BD*( 2) B 3 - N 9 ( 88.21%) 0.9392* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0477 0.0387 0.0000 0.0000 ( 11.79%) -0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0042 0.0019 0.0000 0.0000 113. (0.01540) BD*( 1) B 3 - N 11 ( 76.47%) 0.8745* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6461 -0.0138 -0.4435 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0027 -0.0085 114. (0.00614) BD*( 1) B 5 - H 6 ( 54.03%) 0.7351* B 5 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6120 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 115. (0.01540) BD*( 1) B 5 - N 7 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3932 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 23.53%) -0.4851* N 7 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3378 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 116. (0.01540) BD*( 1) B 5 - N 11 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0610 -0.0137 0.7812 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 117. (0.17644) BD*( 2) B 5 - N 11 ( 88.21%) 0.9392* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 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 0.0037 0.0027 0.0000 0.0000 118. (0.01235) BD*( 1) N 7 - H 8 ( 28.08%) 0.5299* N 7 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 0.0000 0.0000 -0.8783 -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. (0.01235) BD*( 1) N 9 - H 10 ( 28.08%) 0.5299* N 9 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 -0.7606 -0.0113 0.4392 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. (0.01235) BD*( 1) N 11 - H 12 ( 28.08%) 0.5299* N 11 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 -0.7606 -0.0113 -0.4392 -0.0065 0.0000 0.0000 0.0105 0.0000 0.0000 0.0061 -0.0119 ( 71.92%) -0.8481* H 12 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0256 0.0148 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) B 1 - N 7 90.0 151.4 90.0 149.1 2.3 90.0 335.5 4.1 3. BD ( 2) B 1 - N 7 90.0 151.4 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) B 1 - N 9 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 6. BD ( 1) B 3 - N 9 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 7. BD ( 2) B 3 - N 9 90.0 31.4 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) B 3 - N 11 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 10. BD ( 1) B 5 - N 7 90.0 28.6 90.0 30.9 2.3 90.0 204.5 4.1 11. BD ( 1) B 5 - N 11 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 12. BD ( 2) B 5 - N 11 90.0 271.4 0.0 0.0 90.0 0.0 0.0 90.0 108. BD*( 2) B 1 - N 7 90.0 151.4 0.0 0.0 90.0 0.0 0.0 90.0 112. BD*( 2) B 3 - N 9 90.0 31.4 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 5 - N 11 90.0 271.4 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 - H 2 / 64. RY*( 1) N 7 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 / 78. RY*( 1) N 9 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 /111. BD*( 1) B 3 - N 9 3.39 0.91 0.050 1. BD ( 1) B 1 - H 2 /115. BD*( 1) B 5 - N 7 3.39 0.91 0.050 2. BD ( 1) B 1 - N 7 / 51. RY*( 2) B 5 1.29 1.12 0.034 2. BD ( 1) B 1 - N 7 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 2. BD ( 1) B 1 - N 7 /115. BD*( 1) B 5 - N 7 5.01 1.19 0.069 2. BD ( 1) B 1 - N 7 /116. BD*( 1) B 5 - N 11 0.64 1.19 0.025 2. BD ( 1) B 1 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 2. BD ( 1) B 1 - N 7 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 3. BD ( 2) B 1 - N 7 / 52. RY*( 3) B 5 0.95 1.85 0.039 3. BD ( 2) B 1 - N 7 / 56. RY*( 7) B 5 1.18 1.08 0.033 3. BD ( 2) B 1 - N 7 / 75. RY*( 2) H 8 0.74 2.54 0.040 3. BD ( 2) B 1 - N 7 /108. BD*( 2) B 1 - N 7 0.72 0.33 0.014 3. BD ( 2) B 1 - N 7 /117. BD*( 2) B 5 - N 11 37.57 0.33 0.100 4. BD ( 1) B 1 - N 9 / 37. RY*( 2) B 3 1.29 1.12 0.034 4. BD ( 1) B 1 - N 9 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 4. BD ( 1) B 1 - N 9 /111. BD*( 1) B 3 - N 9 5.01 1.19 0.069 4. BD ( 1) B 1 - N 9 /113. BD*( 1) B 3 - N 11 0.64 1.19 0.025 4. BD ( 1) B 1 - N 9 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 4. BD ( 1) B 1 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 5. BD ( 1) B 3 - H 4 / 78. RY*( 1) N 9 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 / 92. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 /109. BD*( 1) B 1 - N 9 3.39 0.91 0.050 5. BD ( 1) B 3 - H 4 /116. BD*( 1) B 5 - N 11 3.39 0.91 0.050 6. BD ( 1) B 3 - N 9 / 23. RY*( 2) B 1 1.29 1.12 0.034 6. BD ( 1) B 3 - N 9 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 6. BD ( 1) B 3 - N 9 /107. BD*( 1) B 1 - N 7 0.64 1.19 0.025 6. BD ( 1) B 3 - N 9 /109. BD*( 1) B 1 - N 9 5.01 1.19 0.069 6. BD ( 1) B 3 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 6. BD ( 1) B 3 - N 9 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 7. BD ( 2) B 3 - N 9 / 24. RY*( 3) B 1 0.95 1.85 0.039 7. BD ( 2) B 3 - N 9 / 28. RY*( 7) B 1 1.18 1.08 0.033 7. BD ( 2) B 3 - N 9 / 89. RY*( 2) H 10 0.74 2.54 0.040 7. BD ( 2) B 3 - N 9 /108. BD*( 2) B 1 - N 7 37.57 0.33 0.100 7. BD ( 2) B 3 - N 9 /112. BD*( 2) B 3 - N 9 0.72 0.33 0.014 8. BD ( 1) B 3 - N 11 / 51. RY*( 2) B 5 1.29 1.12 0.034 8. BD ( 1) B 3 - N 11 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 8. BD ( 1) B 3 - N 11 /115. BD*( 1) B 5 - N 7 0.64 1.19 0.025 8. BD ( 1) B 3 - N 11 /116. BD*( 1) B 5 - N 11 5.01 1.19 0.069 8. BD ( 1) B 3 - N 11 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 8. BD ( 1) B 3 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 9. BD ( 1) B 5 - H 6 / 64. RY*( 1) N 7 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 / 92. RY*( 1) N 11 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 /107. BD*( 1) B 1 - N 7 3.39 0.91 0.050 9. BD ( 1) B 5 - H 6 /113. BD*( 1) B 3 - N 11 3.39 0.91 0.050 10. BD ( 1) B 5 - N 7 / 23. RY*( 2) B 1 1.29 1.12 0.034 10. BD ( 1) B 5 - N 7 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 10. BD ( 1) B 5 - N 7 /107. BD*( 1) B 1 - N 7 5.01 1.19 0.069 10. BD ( 1) B 5 - N 7 /109. BD*( 1) B 1 - N 9 0.64 1.19 0.025 10. BD ( 1) B 5 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 10. BD ( 1) B 5 - N 7 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 11. BD ( 1) B 5 - N 11 / 37. RY*( 2) B 3 1.29 1.12 0.034 11. BD ( 1) B 5 - N 11 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 11. BD ( 1) B 5 - N 11 /111. BD*( 1) B 3 - N 9 0.64 1.19 0.025 11. BD ( 1) B 5 - N 11 /113. BD*( 1) B 3 - N 11 5.01 1.19 0.069 11. BD ( 1) B 5 - N 11 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 11. BD ( 1) B 5 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 12. BD ( 2) B 5 - N 11 / 38. RY*( 3) B 3 0.95 1.85 0.039 12. BD ( 2) B 5 - N 11 / 42. RY*( 7) B 3 1.18 1.08 0.033 12. BD ( 2) B 5 - N 11 /103. RY*( 2) H 12 0.74 2.54 0.040 12. BD ( 2) B 5 - N 11 /112. BD*( 2) B 3 - N 9 37.57 0.33 0.100 12. BD ( 2) B 5 - N 11 /117. BD*( 2) B 5 - N 11 0.72 0.33 0.014 13. BD ( 1) N 7 - H 8 / 22. RY*( 1) B 1 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 / 50. RY*( 1) B 5 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 /107. BD*( 1) B 1 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /109. BD*( 1) B 1 - N 9 1.83 1.12 0.040 13. BD ( 1) N 7 - H 8 /115. BD*( 1) B 5 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /116. BD*( 1) B 5 - N 11 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 / 22. RY*( 1) B 1 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 / 36. RY*( 1) B 3 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 /107. BD*( 1) B 1 - N 7 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 /109. BD*( 1) B 1 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /111. BD*( 1) B 3 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /113. BD*( 1) B 3 - N 11 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 / 36. RY*( 1) B 3 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 / 50. RY*( 1) B 5 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 /111. BD*( 1) B 3 - N 9 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /113. BD*( 1) B 3 - N 11 1.12 1.12 0.032 15. BD ( 1) N 11 - H 12 /115. BD*( 1) B 5 - N 7 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /116. BD*( 1) B 5 - N 11 1.12 1.12 0.032 16. CR ( 1) B 1 /111. BD*( 1) B 3 - N 9 2.03 7.16 0.108 16. CR ( 1) B 1 /115. BD*( 1) B 5 - N 7 2.03 7.16 0.108 16. CR ( 1) B 1 /118. BD*( 1) N 7 - H 8 0.94 7.14 0.074 16. CR ( 1) B 1 /119. BD*( 1) N 9 - H 10 0.94 7.14 0.074 17. CR ( 1) B 3 /109. BD*( 1) B 1 - N 9 2.03 7.16 0.108 17. CR ( 1) B 3 /116. BD*( 1) B 5 - N 11 2.03 7.16 0.108 17. CR ( 1) B 3 /119. BD*( 1) N 9 - H 10 0.94 7.14 0.074 17. CR ( 1) B 3 /120. BD*( 1) N 11 - H 12 0.94 7.14 0.074 18. CR ( 1) B 5 /107. BD*( 1) B 1 - N 7 2.03 7.16 0.108 18. CR ( 1) B 5 /113. BD*( 1) B 3 - N 11 2.03 7.16 0.108 18. CR ( 1) B 5 /118. BD*( 1) N 7 - H 8 0.94 7.14 0.074 18. CR ( 1) B 5 /120. BD*( 1) N 11 - H 12 0.94 7.14 0.074 19. CR ( 1) N 7 / 23. RY*( 2) B 1 1.82 14.56 0.145 19. CR ( 1) N 7 / 51. RY*( 2) B 5 1.82 14.56 0.145 19. CR ( 1) N 7 /107. BD*( 1) B 1 - N 7 0.75 14.64 0.094 19. CR ( 1) N 7 /115. BD*( 1) B 5 - N 7 0.75 14.64 0.094 20. CR ( 1) N 9 / 23. RY*( 2) B 1 1.82 14.56 0.145 20. CR ( 1) N 9 / 37. RY*( 2) B 3 1.82 14.56 0.145 20. CR ( 1) N 9 /109. BD*( 1) B 1 - N 9 0.75 14.64 0.094 20. CR ( 1) N 9 /111. BD*( 1) B 3 - N 9 0.75 14.64 0.094 21. CR ( 1) N 11 / 37. RY*( 2) B 3 1.82 14.56 0.145 21. CR ( 1) N 11 / 51. RY*( 2) B 5 1.82 14.56 0.145 21. CR ( 1) N 11 /113. BD*( 1) B 3 - N 11 0.75 14.64 0.094 21. CR ( 1) N 11 /116. BD*( 1) B 5 - N 11 0.75 14.64 0.094 108. BD*( 2) B 1 - N 7 / 24. RY*( 3) B 1 0.52 1.51 0.084 108. BD*( 2) B 1 - N 7 / 28. RY*( 7) B 1 1.61 0.75 0.104 112. BD*( 2) B 3 - N 9 / 38. RY*( 3) B 3 0.52 1.51 0.084 112. BD*( 2) B 3 - N 9 / 42. RY*( 7) B 3 1.61 0.75 0.104 117. BD*( 2) B 5 - N 11 / 52. RY*( 3) B 5 0.52 1.51 0.084 117. BD*( 2) B 5 - N 11 / 56. RY*( 7) B 5 1.61 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 -0.40391 111(v),115(v),64(v),78(v) 2. BD ( 1) B 1 - N 7 1.98437 -0.68880 115(g),119(v),118(g),114(v) 51(v),116(v) 3. BD ( 2) B 1 - N 7 1.82088 -0.27141 117(v),56(v),52(v),75(v) 108(g) 4. BD ( 1) B 1 - N 9 1.98437 -0.68880 111(g),118(v),119(g),110(v) 37(v),113(v) 5. BD ( 1) B 3 - H 4 1.98670 -0.40391 109(v),116(v),78(v),92(v) 6. BD ( 1) B 3 - N 9 1.98437 -0.68880 109(g),120(v),119(g),106(v) 23(v),107(v) 7. BD ( 2) B 3 - N 9 1.82088 -0.27141 108(v),28(v),24(v),89(v) 112(g) 8. BD ( 1) B 3 - N 11 1.98437 -0.68880 116(g),119(v),120(g),114(v) 51(v),115(v) 9. BD ( 1) B 5 - H 6 1.98670 -0.40391 107(v),113(v),64(v),92(v) 10. BD ( 1) B 5 - N 7 1.98437 -0.68880 107(g),120(v),118(g),106(v) 23(v),109(v) 11. BD ( 1) B 5 - N 11 1.98437 -0.68880 113(g),118(v),120(g),110(v) 37(v),111(v) 12. BD ( 2) B 5 - N 11 1.82088 -0.27141 112(v),42(v),38(v),103(v) 117(g) 13. BD ( 1) N 7 - H 8 1.98494 -0.61476 109(v),116(v),107(g),115(g) 22(v),50(v) 14. BD ( 1) N 9 - H 10 1.98494 -0.61476 107(v),113(v),109(g),111(g) 22(v),36(v) 15. BD ( 1) N 11 - H 12 1.98494 -0.61476 111(v),115(v),113(g),116(g) 36(v),50(v) 16. CR ( 1) B 1 1.99917 -6.65240 111(v),115(v),118(v),119(v) 17. CR ( 1) B 3 1.99917 -6.65240 109(v),116(v),119(v),120(v) 18. CR ( 1) B 5 1.99917 -6.65240 107(v),113(v),118(v),120(v) 19. CR ( 1) N 7 1.99943 -14.13089 23(v),51(v),107(g),115(g) 20. CR ( 1) N 9 1.99943 -14.13089 23(v),37(v),109(g),111(g) 21. CR ( 1) N 11 1.99943 -14.13089 37(v),51(v),113(g),116(g) 22. RY*( 1) B 1 0.00332 0.91859 23. RY*( 2) B 1 0.00272 0.42624 24. RY*( 3) B 1 0.00202 1.57578 25. RY*( 4) B 1 0.00072 0.92332 26. RY*( 5) B 1 0.00042 2.00913 27. RY*( 6) B 1 0.00021 2.78019 28. RY*( 7) B 1 0.00012 0.80972 29. RY*( 8) B 1 0.00000 2.16599 30. RY*( 9) B 1 0.00000 1.14500 31. RY*( 10) B 1 0.00001 1.89147 32. RY*( 1) H 2 0.00025 0.73516 33. RY*( 2) H 2 0.00001 2.82206 34. RY*( 3) H 2 0.00001 2.54020 35. RY*( 4) H 2 0.00001 2.22595 36. RY*( 1) B 3 0.00332 0.91859 37. RY*( 2) B 3 0.00272 0.42624 38. RY*( 3) B 3 0.00202 1.57578 39. RY*( 4) B 3 0.00072 0.92332 40. RY*( 5) B 3 0.00042 2.00913 41. RY*( 6) B 3 0.00021 2.78019 42. RY*( 7) B 3 0.00012 0.80972 43. RY*( 8) B 3 0.00000 1.14500 44. RY*( 9) B 3 0.00000 2.16834 45. RY*( 10) B 3 0.00001 1.88912 46. RY*( 1) H 4 0.00025 0.73516 47. RY*( 2) H 4 0.00001 2.39945 48. RY*( 3) H 4 0.00001 2.96282 49. RY*( 4) H 4 0.00001 2.22595 50. RY*( 1) B 5 0.00332 0.91859 51. RY*( 2) B 5 0.00272 0.42624 52. RY*( 3) B 5 0.00202 1.57578 53. RY*( 4) B 5 0.00072 0.92332 54. RY*( 5) B 5 0.00042 2.00913 55. RY*( 6) B 5 0.00021 2.78019 56. RY*( 7) B 5 0.00012 0.80972 57. RY*( 8) B 5 0.00000 2.16599 58. RY*( 9) B 5 0.00000 1.14500 59. RY*( 10) B 5 0.00001 1.89147 60. RY*( 1) H 6 0.00025 0.73516 61. RY*( 2) H 6 0.00001 2.82206 62. RY*( 3) H 6 0.00001 2.54020 63. RY*( 4) H 6 0.00001 2.22595 64. RY*( 1) N 7 0.00156 1.47238 65. RY*( 2) N 7 0.00095 1.19049 66. RY*( 3) N 7 0.00010 2.12700 67. RY*( 4) N 7 0.00009 1.25364 68. RY*( 5) N 7 0.00004 1.98342 69. RY*( 6) N 7 0.00003 2.50511 70. RY*( 7) N 7 0.00002 3.43871 71. RY*( 8) N 7 0.00000 1.51037 72. RY*( 9) N 7 0.00001 2.49551 73. RY*( 10) N 7 0.00001 2.22061 74. RY*( 1) H 8 0.00102 0.69915 75. RY*( 2) H 8 0.00039 2.26812 76. RY*( 3) H 8 0.00035 2.51079 77. RY*( 4) H 8 0.00001 3.01248 78. RY*( 1) N 9 0.00156 1.47238 79. RY*( 2) N 9 0.00095 1.19049 80. RY*( 3) N 9 0.00010 2.12700 81. RY*( 4) N 9 0.00009 1.25364 82. RY*( 5) N 9 0.00004 1.98342 83. RY*( 6) N 9 0.00003 2.50511 84. RY*( 7) N 9 0.00002 3.44220 85. RY*( 8) N 9 0.00000 1.51037 86. RY*( 9) N 9 0.00001 2.49080 87. RY*( 10) N 9 0.00001 2.22184 88. RY*( 1) H 10 0.00102 0.69915 89. RY*( 2) H 10 0.00039 2.26812 90. RY*( 3) H 10 0.00035 2.51079 91. RY*( 4) H 10 0.00001 3.01248 92. RY*( 1) N 11 0.00156 1.47238 93. RY*( 2) N 11 0.00095 1.19049 94. RY*( 3) N 11 0.00010 2.12700 95. RY*( 4) N 11 0.00009 1.25364 96. RY*( 5) N 11 0.00004 1.98342 97. RY*( 6) N 11 0.00003 2.50511 98. RY*( 7) N 11 0.00002 3.44220 99. RY*( 8) N 11 0.00000 1.51037 100. RY*( 9) N 11 0.00001 2.49080 101. RY*( 10) N 11 0.00001 2.22184 102. RY*( 1) H 12 0.00102 0.69915 103. RY*( 2) H 12 0.00039 2.26812 104. RY*( 3) H 12 0.00035 2.51079 105. RY*( 4) H 12 0.00001 3.01248 106. BD*( 1) B 1 - H 2 0.00614 0.50960 107. BD*( 1) B 1 - N 7 0.01540 0.50541 108. BD*( 2) B 1 - N 7 0.17644 0.06327 117(v),112(v),28(g),24(g) 109. BD*( 1) B 1 - N 9 0.01540 0.50541 110. BD*( 1) B 3 - H 4 0.00614 0.50960 111. BD*( 1) B 3 - N 9 0.01540 0.50541 112. BD*( 2) B 3 - N 9 0.17644 0.06327 117(v),108(v),42(g),38(g) 113. BD*( 1) B 3 - N 11 0.01540 0.50541 114. BD*( 1) B 5 - H 6 0.00614 0.50960 115. BD*( 1) B 5 - N 7 0.01540 0.50541 116. BD*( 1) B 5 - N 11 0.01540 0.50541 117. BD*( 2) B 5 - N 11 0.17644 0.06327 112(v),108(v),56(g),52(g) 118. BD*( 1) N 7 - H 8 0.01235 0.49138 119. BD*( 1) N 9 - H 10 0.01235 0.49138 120. BD*( 1) N 11 - H 12 0.01235 0.49138 ------------------------------- Total Lewis 41.27957 ( 98.2847%) Valence non-Lewis 0.67717 ( 1.6123%) Rydberg non-Lewis 0.04326 ( 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 --- -11.1371 -10.9083 -10.7025 -0.0104 -0.0093 0.0939 Low frequencies --- 289.1003 289.1090 403.9346 Diagonal vibrational polarizability: 7.3575497 7.3564942 14.1739277 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 -- 289.1003 289.1089 403.9346 Red. masses -- 2.9273 2.9273 1.9264 Frc consts -- 0.1441 0.1442 0.1852 IR Inten -- 0.0000 0.0000 23.7920 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.10 2 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 0.53 3 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 0.10 4 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 0.53 5 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.10 6 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 0.53 7 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 -0.13 8 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 0.16 9 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.13 10 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.16 11 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 -0.13 12 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 0.16 4 5 6 E' E' E" Frequencies -- 524.9135 524.9163 708.9625 Red. masses -- 6.4521 6.4521 1.1573 Frc consts -- 1.0474 1.0475 0.3427 IR Inten -- 0.6327 0.6334 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.14 -0.06 0.00 0.28 0.20 0.00 0.00 0.00 0.01 2 1 -0.04 0.26 0.00 0.33 0.12 0.00 0.00 0.00 -0.03 3 5 0.03 0.35 0.00 -0.13 0.09 0.00 0.00 0.00 -0.05 4 1 -0.07 0.34 0.00 0.24 0.09 0.00 0.00 0.00 0.13 5 5 -0.27 0.05 0.00 0.17 -0.21 0.00 0.00 0.00 0.04 6 1 -0.13 0.28 0.00 0.31 0.03 0.00 0.00 0.00 -0.09 7 7 -0.05 -0.35 0.00 0.17 -0.09 0.00 0.00 0.00 0.07 8 1 0.05 -0.35 0.00 -0.17 -0.09 0.00 0.00 0.00 -0.77 9 7 0.29 -0.02 0.00 -0.16 0.24 0.00 0.00 0.00 -0.05 10 1 0.16 -0.24 0.00 -0.28 0.02 0.00 0.00 0.00 0.57 11 7 -0.17 0.10 0.00 -0.28 -0.22 0.00 0.00 0.00 -0.02 12 1 0.01 -0.20 0.00 -0.32 -0.13 0.00 0.00 0.00 0.21 7 8 9 E" A2" A1' Frequencies -- 708.9633 731.1370 864.6490 Red. masses -- 1.1573 1.2618 7.4082 Frc consts -- 0.3427 0.3974 3.2632 IR Inten -- 0.0000 60.1544 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.01 0.00 0.00 2 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.02 0.01 0.00 3 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 -0.01 0.00 4 1 0.00 0.00 0.03 0.00 0.00 0.08 0.00 -0.02 0.00 5 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 6 1 0.00 0.00 0.09 0.00 0.00 0.08 -0.02 0.01 0.00 7 7 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.41 0.00 8 1 0.00 0.00 -0.21 0.00 0.00 0.56 0.00 0.41 0.00 9 7 0.00 0.00 0.05 0.00 0.00 0.02 0.35 -0.20 0.00 10 1 0.00 0.00 -0.57 0.00 0.00 0.56 0.36 -0.21 0.00 11 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.35 -0.20 0.00 12 1 0.00 0.00 0.77 0.00 0.00 0.56 -0.36 -0.21 0.00 10 11 12 E" E" A2" Frequencies -- 927.7442 927.7444 936.9618 Red. masses -- 1.4793 1.4793 1.4555 Frc consts -- 0.7502 0.7502 0.7528 IR Inten -- 0.0000 0.0000 235.5792 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.00 -0.04 0.00 0.00 0.10 2 1 0.00 0.00 -0.75 0.00 0.00 0.20 0.00 0.00 -0.49 3 5 0.00 0.00 -0.04 0.00 0.00 0.16 0.00 0.00 0.10 4 1 0.00 0.00 0.20 0.00 0.00 -0.75 0.00 0.00 -0.49 5 5 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.10 6 1 0.00 0.00 0.55 0.00 0.00 0.55 0.00 0.00 -0.49 7 7 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.06 8 1 0.00 0.00 0.05 0.00 0.00 -0.18 0.00 0.00 0.27 9 7 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.06 10 1 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 0.27 11 7 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.06 12 1 0.00 0.00 -0.18 0.00 0.00 0.05 0.00 0.00 0.27 13 14 15 ?A ?A ?A Frequencies -- 944.7806 944.7831 945.0844 Red. masses -- 1.6466 1.6466 5.7214 Frc consts -- 0.8660 0.8660 3.0109 IR Inten -- 0.0046 0.0044 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.10 -0.09 0.00 -0.08 0.08 0.00 -0.35 -0.20 0.00 2 1 -0.02 -0.22 0.00 -0.37 0.57 0.00 -0.37 -0.21 0.00 3 5 0.11 -0.04 0.00 -0.03 -0.13 0.00 0.00 0.39 0.00 4 1 0.68 -0.04 0.00 -0.18 -0.13 0.00 0.01 0.42 0.00 5 5 -0.04 0.11 0.00 0.12 0.02 0.00 0.34 -0.20 0.00 6 1 0.16 0.48 0.00 0.33 0.38 0.00 0.37 -0.20 0.00 7 7 0.05 -0.02 0.00 -0.01 -0.09 0.00 0.00 0.01 0.00 8 1 0.31 -0.03 0.00 -0.09 -0.09 0.00 0.00 -0.01 0.00 9 7 -0.04 0.06 0.00 0.07 0.00 0.00 0.01 0.00 0.00 10 1 0.06 0.23 0.00 0.17 0.16 0.00 -0.01 0.01 0.00 11 7 -0.07 -0.05 0.00 -0.04 0.03 0.00 -0.01 0.00 0.00 12 1 -0.04 -0.12 0.00 -0.18 0.26 0.00 0.01 0.01 0.00 16 17 18 A2' E' E' Frequencies -- 1051.9744 1080.7762 1080.7788 Red. masses -- 1.0305 1.2589 1.2589 Frc consts -- 0.6719 0.8664 0.8664 IR Inten -- 0.0000 0.2079 0.2077 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.01 0.00 -0.05 -0.02 0.00 0.00 -0.03 0.00 2 1 -0.25 0.43 0.00 -0.11 0.09 0.00 0.24 -0.44 0.00 3 5 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.05 0.00 4 1 0.49 0.00 0.00 -0.50 -0.01 0.00 0.13 -0.05 0.00 5 5 0.00 0.01 0.00 -0.04 0.00 0.00 0.02 -0.03 0.00 6 1 -0.25 -0.43 0.00 -0.21 -0.30 0.00 -0.15 -0.34 0.00 7 7 0.02 0.00 0.00 0.09 -0.01 0.00 -0.02 -0.03 0.00 8 1 0.30 0.00 0.00 0.60 -0.01 0.00 -0.16 -0.04 0.00 9 7 -0.01 -0.02 0.00 0.01 0.07 0.00 0.06 0.05 0.00 10 1 -0.15 -0.26 0.00 0.20 0.39 0.00 0.24 0.36 0.00 11 7 -0.01 0.02 0.00 -0.02 -0.04 0.00 -0.05 0.07 0.00 12 1 -0.15 0.26 0.00 0.05 -0.16 0.00 -0.31 0.51 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.9529 1314.1840 1400.3986 Red. masses -- 4.3104 1.4721 1.9469 Frc consts -- 3.9425 1.4980 2.2495 IR Inten -- 0.0000 0.0000 10.6570 Atom AN X Y Z X Y Z X Y Z 1 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.04 -0.08 0.00 2 1 0.14 -0.25 0.00 0.12 -0.21 0.00 -0.15 0.05 0.00 3 5 0.29 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 0.00 4 1 -0.29 0.00 0.00 -0.24 0.00 0.00 -0.45 -0.03 0.00 5 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.03 0.15 0.00 6 1 0.14 0.25 0.00 0.12 0.21 0.00 -0.23 -0.25 0.00 7 7 0.15 0.00 0.00 -0.11 0.00 0.00 0.07 -0.02 0.00 8 1 0.39 0.00 0.00 0.51 0.00 0.00 -0.59 -0.02 0.00 9 7 -0.07 -0.13 0.00 0.05 0.09 0.00 -0.02 0.07 0.00 10 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 -0.27 -0.34 0.00 11 7 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.06 -0.06 0.00 12 1 -0.19 0.33 0.00 -0.26 0.44 0.00 -0.15 0.09 0.00 22 23 24 E' E' E' Frequencies -- 1400.4094 1492.6234 1492.6241 Red. masses -- 1.9469 4.2424 4.2426 Frc consts -- 2.2495 5.5688 5.5691 IR Inten -- 10.6444 494.1770 494.1352 Atom AN X Y Z X Y Z X Y Z 1 5 0.11 -0.16 0.00 0.18 0.02 0.00 -0.09 0.24 0.00 2 1 -0.20 0.40 0.00 0.13 0.15 0.00 0.16 -0.18 0.00 3 5 0.05 0.07 0.00 0.26 0.04 0.00 -0.07 0.17 0.00 4 1 -0.12 0.10 0.00 -0.24 0.05 0.00 0.06 0.19 0.00 5 5 -0.12 -0.10 0.00 0.20 0.10 0.00 -0.01 0.22 0.00 6 1 0.10 0.32 0.00 0.03 -0.22 0.00 -0.21 -0.08 0.00 7 7 0.02 0.08 0.00 -0.27 -0.02 0.00 0.07 -0.09 0.00 8 1 -0.16 0.09 0.00 0.59 -0.02 0.00 -0.16 -0.09 0.00 9 7 -0.08 -0.02 0.00 -0.16 -0.14 0.00 -0.04 -0.21 0.00 10 1 0.16 0.41 0.00 0.16 0.40 0.00 0.27 0.34 0.00 11 7 0.05 -0.05 0.00 -0.12 0.02 0.00 0.12 -0.25 0.00 12 1 -0.27 0.52 0.00 0.00 -0.18 0.00 -0.31 0.50 0.00 25 26 27 E' E' A1' Frequencies -- 2640.4306 2640.4325 2650.3558 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5132 4.5132 4.5564 IR Inten -- 283.6700 283.6028 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.06 -0.04 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 2 1 0.68 0.39 0.00 0.18 0.10 0.00 -0.50 -0.29 0.00 3 5 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 4 1 0.00 0.21 0.00 0.00 0.78 0.00 0.00 0.57 0.00 5 5 -0.05 0.03 0.00 0.05 -0.03 0.00 -0.05 0.03 0.00 6 1 0.50 -0.29 0.00 -0.50 0.29 0.00 0.50 -0.29 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 28 29 30 A1' E' E' Frequencies -- 3641.3185 3643.1426 3643.1426 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4121 8.4152 8.4152 IR Inten -- 0.0000 39.6343 39.6304 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 8 1 0.00 0.58 0.00 0.00 -0.21 0.00 0.00 0.79 0.00 9 7 -0.04 0.02 0.00 0.04 -0.02 0.00 0.04 -0.02 0.00 10 1 0.50 -0.29 0.00 -0.50 0.29 0.00 -0.50 0.29 0.00 11 7 0.04 0.02 0.00 0.05 0.03 0.00 -0.01 -0.01 0.00 12 1 -0.50 -0.29 0.00 -0.68 -0.39 0.00 0.18 0.10 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 5 and mass 11.00931 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.48339 342.48339 684.96679 X 0.90479 -0.42586 0.00000 Y 0.42586 0.90479 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25290 0.25290 0.12645 Rotational constants (GHZ): 5.26957 5.26957 2.63479 Zero-point vibrational energy 245780.7 (Joules/Mol) 58.74300 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.95 415.96 581.17 755.23 755.24 (Kelvin) 1020.04 1020.04 1051.94 1244.04 1334.82 1334.82 1348.08 1359.33 1359.33 1359.76 1513.55 1554.99 1555.00 1792.65 1890.82 2014.86 2014.87 2147.55 2147.55 3798.99 3798.99 3813.27 5239.04 5241.66 5241.66 Zero-point correction= 0.093613 (Hartree/Particle) Thermal correction to Energy= 0.098826 Thermal correction to Enthalpy= 0.099771 Thermal correction to Gibbs Free Energy= 0.067177 Sum of electronic and zero-point Energies= -242.590975 Sum of electronic and thermal Energies= -242.585761 Sum of electronic and thermal Enthalpies= -242.584817 Sum of electronic and thermal Free Energies= -242.617411 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.015 20.452 68.600 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.237 14.490 7.179 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 Vibration 3 0.769 1.462 0.948 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.126164D-30 -30.899063 -71.147722 Total V=0 0.144479D+13 12.159805 27.998987 Vib (Bot) 0.259961D-42 -42.585091 -98.055796 Vib (Bot) 1 0.661802D+00 -0.179272 -0.412789 Vib (Bot) 2 0.661779D+00 -0.179287 -0.412824 Vib (Bot) 3 0.439976D+00 -0.356571 -0.821035 Vib (Bot) 4 0.306118D+00 -0.514111 -1.183785 Vib (Bot) 5 0.306116D+00 -0.514115 -1.183793 Vib (V=0) 0.297699D+01 0.473777 1.090913 Vib (V=0) 1 0.132945D+01 0.123671 0.284763 Vib (V=0) 2 0.132943D+01 0.123665 0.284749 Vib (V=0) 3 0.116602D+01 0.066705 0.153594 Vib (V=0) 4 0.108627D+01 0.035936 0.082746 Vib (V=0) 5 0.108627D+01 0.035936 0.082745 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169110D+05 4.228169 9.735720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000092869 -0.000053618 0.000000000 2 1 0.000038587 0.000022278 0.000000000 3 5 0.000000000 0.000107236 0.000000000 4 1 0.000000000 -0.000044557 0.000000000 5 5 0.000092869 -0.000053618 0.000000000 6 1 -0.000038587 0.000022278 0.000000000 7 7 0.000000000 0.000201213 0.000000000 8 1 0.000000000 -0.000013375 0.000000000 9 7 0.000174255 -0.000100606 0.000000000 10 1 -0.000011583 0.000006688 0.000000000 11 7 -0.000174255 -0.000100606 0.000000000 12 1 0.000011583 0.000006688 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201213 RMS 0.000067175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00859 0.00859 0.01375 0.02645 0.03931 Eigenvalues --- 0.03931 0.04349 0.04713 0.04713 0.05460 Eigenvalues --- 0.05460 0.08138 0.08138 0.13847 0.16563 Eigenvalues --- 0.16563 0.17014 0.17474 0.22368 0.32873 Eigenvalues --- 0.32873 0.60022 0.60023 0.71546 0.74290 Eigenvalues --- 0.99848 0.99848 1.15150 1.15150 1.15377 Angle between quadratic step and forces= 43.38 degrees. ClnCor: largest displacement from symmetrization is 3.83D-09 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-15 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 2.37445 -0.00009 0.00000 -0.00014 -0.00014 2.37431 Y1 1.37089 -0.00005 0.00000 -0.00008 -0.00008 1.37081 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 4.33018 0.00004 0.00000 0.00004 0.00004 4.33022 Y2 2.50003 0.00002 0.00000 0.00002 0.00002 2.50005 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -2.74178 0.00011 0.00000 0.00017 0.00017 -2.74161 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -5.00006 -0.00004 0.00000 -0.00004 -0.00004 -5.00010 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -2.37445 0.00009 0.00000 0.00014 0.00014 -2.37431 Y5 1.37089 -0.00005 0.00000 -0.00008 -0.00008 1.37081 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -4.33018 -0.00004 0.00000 -0.00004 -0.00004 -4.33022 Y6 2.50003 0.00002 0.00000 0.00002 0.00002 2.50005 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 2.66303 0.00020 0.00000 0.00045 0.00045 2.66348 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 4.57115 -0.00001 0.00000 0.00039 0.00039 4.57154 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.30625 0.00017 0.00000 0.00039 0.00039 2.30664 Y9 -1.33152 -0.00010 0.00000 -0.00022 -0.00022 -1.33174 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 3.95873 -0.00001 0.00000 0.00034 0.00034 3.95907 Y10 -2.28557 0.00001 0.00000 -0.00020 -0.00020 -2.28577 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.30625 -0.00017 0.00000 -0.00039 -0.00039 -2.30664 Y11 -1.33152 -0.00010 0.00000 -0.00022 -0.00022 -1.33174 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -3.95873 0.00001 0.00000 -0.00034 -0.00034 -3.95907 Y12 -2.28557 0.00001 0.00000 -0.00020 -0.00020 -2.28577 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000448 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-1.571983D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-129|Freq|RB3LYP|6-31G(d,p)|B3H6N3|ZG916|17- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| borazine freq||0,1|B,1.2565059227,0.7254441339,0.|H,2.2914319627,1.322 9590646,0.|B,0.0000001082,-1.4508881517,0.|H,0.0000001973,-2.645917858 8,0.|B,-1.2565060309,0.7254439464,0.|H,-2.2914321601,1.3229587228,0.|N ,-0.0000001051,1.409216,0.|H,-0.0000001804,2.418947,0.|N,1.2204169286, -0.7046079447,0.|H,2.0948696632,-1.2094733795,0.|N,-1.2204168235,-0.70 46081267,0.|H,-2.0948694828,-1.209473692,0.||Version=EM64W-G09RevD.01| State=1-A1'|HF=-242.6845879|RMSD=2.352e-009|RMSF=6.718e-005|ZeroPoint= 0.0936129|Thermal=0.0988264|Dipole=0.,0.,0.|DipoleDeriv=1.0317658,-0.0 847437,0.,-0.0847453,1.1294924,0.,0.,0.,0.3525238,-0.3054213,-0.100846 2,0.,-0.1008497,-0.1888789,0.,0.,0.,-0.1248811,1.1784848,0.0000281,0., 0.0000273,0.9827795,0.,0.,0.,0.3524976,-0.1306658,-0.0000193,0.,-0.000 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00004456,0.,-0.00009287,0.00005362,0.,0.00003859,-0.00002228,0.,0.,-0. 00020121,0.,0.,0.00001338,0.,-0.00017426,0.00010061,0.,0.00001158,-0.0 0000669,0.,0.00017426,0.00010061,0.,-0.00001158,-0.00000669,0.|||@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 11 minutes 43.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 16:22:09 2018.