Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7536. 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:\Year 2\Y2 Inorganic Comp\ASP216_BORAZINE_FREQ2_631G_DP.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- Borazine Frequency and MOs -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.09505 -1.20958 0. H 0. -2.64594 0. H -2.09505 -1.20958 0. H -2.29145 1.32297 0. H 0. 2.41916 0. H 2.29145 1.32297 0. B 1.25643 0.7254 0. B -1.25643 0.7254 0. B 0. -1.45081 0. N 0. 1.40946 0. N 1.22063 -0.70473 0. N -1.22063 -0.70473 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.095055 -1.209580 0.000000 2 1 0 0.000000 -2.645937 0.000000 3 1 0 -2.095055 -1.209580 0.000000 4 1 0 -2.291449 1.322969 0.000000 5 1 0 0.000000 2.419161 0.000000 6 1 0 2.291449 1.322969 0.000000 7 5 0 1.256434 0.725403 0.000000 8 5 0 -1.256434 0.725403 0.000000 9 5 0 0.000000 -1.450805 0.000000 10 7 0 0.000000 1.409464 0.000000 11 7 0 1.220631 -0.704732 0.000000 12 7 0 -1.220631 -0.704732 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540153 0.000000 3 H 4.190110 2.540153 0.000000 4 H 5.065098 4.582898 2.540153 0.000000 5 H 4.190109 5.065098 4.190109 2.540153 0.000000 6 H 2.540153 4.582898 5.065098 4.582898 2.540153 7 B 2.108896 3.597855 3.869966 3.597855 2.108896 8 B 3.869966 3.597855 2.108896 1.195132 2.108896 9 B 2.108897 1.195132 2.108897 3.597855 3.869966 10 N 3.353900 4.055401 3.353900 2.293081 1.009697 11 N 1.009697 2.293080 3.353900 4.055401 3.353900 12 N 3.353900 2.293080 1.009697 2.293081 3.353900 6 7 8 9 10 6 H 0.000000 7 B 1.195132 0.000000 8 B 3.597855 2.512868 0.000000 9 B 3.597855 2.512868 2.512868 0.000000 10 N 2.293081 1.430582 1.430582 2.860269 0.000000 11 N 2.293081 1.430583 2.860269 1.430582 2.441263 12 N 4.055401 2.860269 1.430583 1.430582 2.441263 11 12 11 N 0.000000 12 N 2.441262 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.095055 -1.209580 0.000000 2 1 0 0.000000 -2.645937 0.000000 3 1 0 -2.095055 -1.209580 0.000000 4 1 0 -2.291449 1.322969 0.000000 5 1 0 0.000000 2.419161 0.000000 6 1 0 2.291449 1.322969 0.000000 7 5 0 1.256434 0.725403 0.000000 8 5 0 -1.256434 0.725403 0.000000 9 5 0 0.000000 -1.450805 0.000000 10 7 0 0.000000 1.409464 0.000000 11 7 0 1.220631 -0.704732 0.000000 12 7 0 -1.220631 -0.704732 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688908 5.2688908 2.6344454 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 197.7509739646 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) = -242.684581943 A.U. after 11 cycles NFock= 11 Conv=0.43D-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= 5.68D+00 6.81D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.27D-01 8.18D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.87D-03 1.19D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 3.03D-05 9.27D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.10D-07 4.69D-05. 10 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.78D-10 2.28D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.53D-13 1.00D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 103 with 15 vectors. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83516 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43404 -0.43404 -0.43201 Alpha occ. eigenvalues -- -0.38643 -0.36133 -0.31991 -0.31991 -0.27593 Alpha occ. eigenvalues -- -0.27593 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08952 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12499 0.16902 0.19642 0.19642 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28705 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42110 0.45505 0.45505 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63687 0.67019 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79018 0.79018 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87422 0.88031 0.88500 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07215 1.07215 1.09347 Alpha virt. eigenvalues -- 1.11090 1.12895 1.20965 1.20965 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30851 1.30851 1.31033 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49849 1.66277 1.74479 1.74479 Alpha virt. eigenvalues -- 1.80270 1.80270 1.84803 1.84803 1.91406 Alpha virt. eigenvalues -- 1.93279 1.93279 1.98910 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29927 2.32504 2.33075 2.33075 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35664 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47259 2.49610 2.49610 2.59837 2.59837 Alpha virt. eigenvalues -- 2.71126 2.71126 2.73530 2.90043 2.90043 Alpha virt. eigenvalues -- 2.90131 3.11335 3.14803 3.14803 3.15224 Alpha virt. eigenvalues -- 3.44213 3.44213 3.56579 3.62924 3.62924 Alpha virt. eigenvalues -- 4.02046 4.16630 4.16630 4.31311 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 1 1 H 1S 0.00015 -0.00009 0.00014 -0.00023 0.00002 2 2S -0.00027 0.00016 -0.00033 0.00026 0.00040 3 3PX 0.00007 -0.00004 0.00003 -0.00021 -0.00004 4 3PY -0.00004 0.00002 -0.00002 0.00012 0.00034 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00000 7 2S 0.00000 0.00000 0.00006 0.00410 0.00000 8 3PX -0.00001 0.00000 0.00000 0.00000 0.00009 9 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00015 -0.00009 0.00014 -0.00023 -0.00002 12 2S 0.00027 0.00016 -0.00033 0.00026 -0.00040 13 3PX 0.00007 0.00004 -0.00003 0.00021 -0.00004 14 3PY 0.00004 0.00002 -0.00002 0.00012 -0.00034 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 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 5 H 1S 0.00000 0.00017 0.00014 -0.00023 0.00000 22 2S 0.00000 -0.00031 -0.00033 0.00026 0.00000 23 3PX -0.00001 0.00000 0.00000 0.00000 0.00056 24 3PY 0.00000 0.00009 0.00004 -0.00024 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00001 0.00000 0.00001 -0.00061 -0.00052 27 2S 0.00000 0.00000 0.00006 0.00410 -0.00031 28 3PX 0.00001 0.00001 0.00002 0.00001 -0.00010 29 3PY 0.00001 0.00000 0.00001 0.00001 -0.00011 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.57325 0.70198 32 2S 0.00010 0.00006 0.00022 0.03277 0.03997 33 2PX -0.00001 -0.00028 -0.00025 -0.00139 -0.00105 34 2PY -0.00028 0.00032 -0.00015 -0.00080 -0.00054 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00041 -0.00024 -0.00054 -0.00460 -0.00844 37 3PX 0.00002 0.00022 0.00007 -0.00490 0.00198 38 3PY 0.00022 -0.00023 0.00004 -0.00283 0.00169 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00002 0.00019 0.00011 -0.00456 -0.00672 41 4YY 0.00021 -0.00008 0.00021 -0.00478 -0.00603 42 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 -0.00726 43 4XY 0.00000 -0.00013 -0.00009 0.00022 -0.00025 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00001 0.57325 -0.70198 47 2S -0.00010 0.00006 0.00022 0.03277 -0.03997 48 2PX -0.00001 0.00028 0.00025 0.00139 -0.00105 49 2PY 0.00028 0.00032 -0.00015 -0.00080 0.00054 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00041 -0.00024 -0.00054 -0.00460 0.00844 52 3PX 0.00002 -0.00022 -0.00007 0.00490 0.00198 53 3PY -0.00022 -0.00023 0.00004 -0.00283 -0.00169 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00002 0.00019 0.00011 -0.00456 0.00672 56 4YY -0.00021 -0.00008 0.00021 -0.00478 0.00603 57 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 0.00726 58 4XY 0.00000 0.00013 0.00009 -0.00022 -0.00025 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00001 0.57325 0.00000 62 2S 0.00000 -0.00012 0.00022 0.03277 0.00000 63 2PX 0.00048 0.00000 0.00000 0.00000 -0.00011 64 2PY 0.00000 -0.00017 0.00029 0.00160 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00048 -0.00054 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0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 108 2PX 0.00000 -0.00003 -0.00011 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 3S 0.00001 -0.00031 -0.00124 0.00000 0.00000 112 3PX 0.00005 -0.00111 -0.00198 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00038 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 115 4XX 0.00000 0.00001 0.00005 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.41241 97 3PX 0.00000 0.09579 98 3PY 0.00000 0.00000 0.09663 99 3PZ 0.00000 0.00000 0.00000 0.32852 100 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 101 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 102 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00001 0.00005 0.00000 0.00000 0.00000 107 2S -0.00031 -0.00111 0.00000 0.00000 0.00001 108 2PX -0.00124 -0.00198 0.00000 0.00000 0.00005 109 2PY 0.00000 0.00000 0.00038 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 111 3S -0.00109 -0.00396 0.00000 0.00000 0.00031 112 3PX -0.00396 -0.00414 0.00000 0.00000 0.00055 113 3PY 0.00000 0.00000 0.00207 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 115 4XX 0.00031 0.00055 0.00000 0.00000 0.00000 116 4YY -0.00005 -0.00009 0.00000 0.00000 0.00000 117 4ZZ -0.00001 -0.00004 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4YY 0.00049 102 4ZZ 0.00010 0.00060 103 4XY 0.00000 0.00000 0.00065 104 4XZ 0.00000 0.00000 0.00000 0.00007 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00005 -0.00001 0.00000 0.00000 0.00000 112 3PX -0.00009 -0.00004 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 N 1S 2.06025 107 2S -0.02568 0.38288 108 2PX 0.00000 0.00000 0.50631 109 2PY 0.00000 0.00000 0.00000 0.53801 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.57228 111 3S -0.03114 0.30353 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.11307 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11646 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 115 4XX -0.00074 -0.00332 0.00000 0.00000 0.00000 116 4YY -0.00076 -0.00306 0.00000 0.00000 0.00000 117 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.41241 112 3PX 0.00000 0.09579 113 3PY 0.00000 0.00000 0.09663 114 3PZ 0.00000 0.00000 0.00000 0.32852 115 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 116 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 117 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00049 117 4ZZ 0.00010 0.00060 118 4XY 0.00000 0.00000 0.00065 119 4XZ 0.00000 0.00000 0.00000 0.00007 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 Gross orbital populations: 1 1 1 H 1S 0.52088 2 2S 0.20144 3 3PX 0.01221 4 3PY 0.00807 5 3PZ 0.00700 6 2 H 1S 0.52870 7 2S 0.55200 8 3PX 0.00042 9 3PY 0.00513 10 3PZ 0.00052 11 3 H 1S 0.52088 12 2S 0.20144 13 3PX 0.01221 14 3PY 0.00807 15 3PZ 0.00700 16 4 H 1S 0.52870 17 2S 0.55200 18 3PX 0.00395 19 3PY 0.00160 20 3PZ 0.00052 21 5 H 1S 0.52088 22 2S 0.20144 23 3PX 0.00600 24 3PY 0.01428 25 3PZ 0.00700 26 6 H 1S 0.52870 27 2S 0.55200 28 3PX 0.00395 29 3PY 0.00160 30 3PZ 0.00052 31 7 B 1S 1.99177 32 2S 0.54677 33 2PX 0.63444 34 2PY 0.61135 35 2PZ 0.25166 36 3S 0.24549 37 3PX 0.09917 38 3PY 0.05926 39 3PZ 0.16724 40 4XX 0.02597 41 4YY 0.02927 42 4ZZ -0.02133 43 4XY 0.02978 44 4XZ 0.00820 45 4YZ 0.01361 46 8 B 1S 1.99177 47 2S 0.54677 48 2PX 0.63444 49 2PY 0.61135 50 2PZ 0.25166 51 3S 0.24549 52 3PX 0.09917 53 3PY 0.05926 54 3PZ 0.16724 55 4XX 0.02597 56 4YY 0.02927 57 4ZZ -0.02133 58 4XY 0.02978 59 4XZ 0.00820 60 4YZ 0.01361 61 9 B 1S 1.99177 62 2S 0.54677 63 2PX 0.59981 64 2PY 0.64599 65 2PZ 0.25166 66 3S 0.24549 67 3PX 0.03930 68 3PY 0.11912 69 3PZ 0.16724 70 4XX 0.02928 71 4YY 0.02267 72 4ZZ -0.02133 73 4XY 0.03307 74 4XZ 0.01632 75 4YZ 0.00550 76 10 N 1S 1.99164 77 2S 0.77181 78 2PX 0.88748 79 2PY 0.80679 80 2PZ 0.86381 81 3S 0.79856 82 3PX 0.33527 83 3PY 0.35001 84 3PZ 0.68626 85 4XX -0.00295 86 4YY -0.00372 87 4ZZ -0.01870 88 4XY 0.00303 89 4XZ 0.00113 90 4YZ 0.00056 91 11 N 1S 1.99164 92 2S 0.77181 93 2PX 0.82697 94 2PY 0.86731 95 2PZ 0.86381 96 3S 0.79856 97 3PX 0.34632 98 3PY 0.33895 99 3PZ 0.68626 100 4XX -0.00543 101 4YY -0.00505 102 4ZZ -0.01870 103 4XY 0.00683 104 4XZ 0.00070 105 4YZ 0.00099 106 12 N 1S 1.99164 107 2S 0.77181 108 2PX 0.82697 109 2PY 0.86731 110 2PZ 0.86381 111 3S 0.79856 112 3PX 0.34632 113 3PY 0.33895 114 3PZ 0.68626 115 4XX -0.00543 116 4YY -0.00505 117 4ZZ -0.01870 118 4XY 0.00683 119 4XZ 0.00070 120 4YZ 0.00099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455248 -0.003444 -0.000107 0.000008 -0.000107 -0.003444 2 H -0.003444 0.779630 -0.003444 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003444 0.455248 -0.003444 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003444 0.779630 -0.003444 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003444 0.455248 -0.003444 6 H -0.003444 -0.000098 0.000008 -0.000098 -0.003444 0.779630 7 B -0.030042 0.002908 0.000833 0.002908 -0.030042 0.383117 8 B 0.000833 0.002908 -0.030042 0.383117 -0.030042 0.002908 9 B -0.030042 0.383117 -0.030042 0.002908 0.000833 0.002908 10 N 0.002241 -0.000062 0.002241 -0.037330 0.356211 -0.037330 11 N 0.356211 -0.037330 0.002241 -0.000062 0.002241 -0.037330 12 N 0.002241 -0.037330 0.356211 -0.037330 0.002241 -0.000062 7 8 9 10 11 12 1 H -0.030042 0.000833 -0.030042 0.002241 0.356211 0.002241 2 H 0.002908 0.002908 0.383117 -0.000062 -0.037330 -0.037330 3 H 0.000833 -0.030042 -0.030042 0.002241 0.002241 0.356211 4 H 0.002908 0.383117 0.002908 -0.037330 -0.000062 -0.037330 5 H -0.030042 -0.030042 0.000833 0.356211 0.002241 0.002241 6 H 0.383117 0.002908 0.002908 -0.037330 -0.037330 -0.000062 7 B 3.477713 -0.009036 -0.009036 0.460197 0.460197 -0.017051 8 B -0.009036 3.477713 -0.009036 0.460197 -0.017051 0.460197 9 B -0.009036 -0.009036 3.477713 -0.017051 0.460197 0.460197 10 N 0.460197 0.460197 -0.017051 6.334898 -0.026618 -0.026618 11 N 0.460197 -0.017051 0.460197 -0.026618 6.334898 -0.026618 12 N -0.017051 0.460197 0.460197 -0.026618 -0.026618 6.334898 Mulliken charges: 1 1 H 0.250405 2 H -0.086764 3 H 0.250405 4 H -0.086764 5 H 0.250405 6 H -0.086764 7 B 0.307334 8 B 0.307334 9 B 0.307334 10 N -0.470976 11 N -0.470976 12 N -0.470976 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220571 8 B 0.220571 9 B 0.220571 10 N -0.220571 11 N -0.220571 12 N -0.220571 APT charges: 1 1 H 0.188946 2 H -0.206459 3 H 0.188946 4 H -0.206465 5 H 0.188955 6 H -0.206465 7 B 0.838079 8 B 0.838079 9 B 0.838072 10 N -0.820620 11 N -0.820575 12 N -0.820575 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631614 8 B 0.631614 9 B 0.631613 10 N -0.631666 11 N -0.631628 12 N -0.631628 Electronic spatial extent (au): = 476.2373 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= -36.8209 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1916 YY= 1.1916 ZZ= -2.3833 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3980 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3980 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8727 YYYY= -303.8727 ZZZZ= -36.6038 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2909 XXZZ= -61.7534 YYZZ= -61.7534 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977509739646D+02 E-N=-9.595043056041D+02 KE= 2.403803539246D+02 Symmetry A1 KE= 1.512551709202D+02 Symmetry A2 KE= 2.950937586977D+00 Symmetry B1 KE= 8.093701083168D+01 Symmetry B2 KE= 5.237234585818D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315464 21.954825 2 (E')--O -14.315464 21.954825 3 (A1')--O -14.315461 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 -0.888560 1.825048 8 (E')--O -0.835163 1.979271 9 (E')--O -0.835163 1.979271 10 (A1')--O -0.551370 1.276553 11 (E')--O -0.524555 1.473244 12 (E')--O -0.524555 1.473244 13 (E')--O -0.434043 1.481409 14 (E')--O -0.434043 1.481409 15 (A2')--O -0.432014 1.596660 16 (A1')--O -0.386434 0.902732 17 (A2")--O -0.361334 1.143148 18 (E')--O -0.319911 1.188174 19 (E')--O -0.319911 1.188174 20 (E")--O -0.275933 1.475469 21 (E")--O -0.275933 1.475469 22 (E")--V 0.024232 1.052987 23 (E")--V 0.024232 1.052987 24 (A1')--V 0.089518 1.039841 25 (E')--V 0.118247 1.085545 26 (E')--V 0.118247 1.085545 27 (A2")--V 0.124991 1.392553 28 (A1')--V 0.169015 1.092060 29 (E')--V 0.196420 1.111637 30 (E')--V 0.196420 1.111637 31 (A2')--V 0.242532 0.752643 32 (E')--V 0.271831 1.069716 33 (E')--V 0.271831 1.069716 34 (A1')--V 0.287045 1.027309 35 (E')--V 0.345614 1.607881 36 (E')--V 0.345614 1.607881 37 (A2")--V 0.421097 1.588715 38 (E')--V 0.455050 1.253728 39 (E')--V 0.455050 1.253728 40 (E")--V 0.479113 1.516991 41 (E")--V 0.479113 1.516991 42 (A1')--V 0.500914 1.391783 43 (E')--V 0.553088 2.133418 44 (E')--V 0.553088 2.133418 45 (A1')--V 0.636869 3.007441 46 (A2')--V 0.670190 2.914011 47 (E')--V 0.763911 2.072724 48 (E')--V 0.763911 2.072724 49 (E")--V 0.790179 2.857703 50 (E")--V 0.790179 2.857703 51 (E')--V 0.838003 2.552833 52 (E')--V 0.838003 2.552833 53 (A1')--V 0.874217 1.926707 54 (A2")--V 0.880312 2.876446 55 (A1')--V 0.885000 2.846918 56 (E')--V 0.889082 2.602152 57 (E')--V 0.889082 2.602152 58 (A2')--V 1.020883 2.261617 59 (E')--V 1.072151 2.406942 60 (E')--V 1.072151 2.406942 61 (A1")--V 1.093472 2.039209 62 (A1')--V 1.110900 2.632524 63 (A2")--V 1.128947 2.032450 64 (E")--V 1.209647 2.101186 65 (E")--V 1.209647 2.101186 66 (E')--V 1.247137 2.313138 67 (E')--V 1.247137 2.313138 68 (E")--V 1.308515 2.291442 69 (E")--V 1.308515 2.291442 70 (A1')--V 1.310333 2.176714 71 (E')--V 1.421700 2.745540 72 (E')--V 1.421700 2.745540 73 (A1')--V 1.498490 2.514504 74 (A2')--V 1.662767 3.325449 75 (E')--V 1.744794 3.159092 76 (E')--V 1.744794 3.159092 77 (E')--V 1.802695 3.023930 78 (E')--V 1.802695 3.023930 79 (E")--V 1.848028 2.818090 80 (E")--V 1.848028 2.818090 81 (A2")--V 1.914057 2.886499 82 (E')--V 1.932791 3.310708 83 (E')--V 1.932791 3.310708 84 (A1')--V 1.989100 3.270401 85 (E")--V 2.148759 3.311272 86 (E")--V 2.148759 3.311272 87 (A2')--V 2.299272 3.603828 88 (A2")--V 2.325040 3.123919 89 (E')--V 2.330753 3.548012 90 (E')--V 2.330753 3.548012 91 (E")--V 2.347184 3.141038 92 (E")--V 2.347184 3.141038 93 (A1')--V 2.356636 3.796501 94 (E')--V 2.376985 3.711848 95 (E')--V 2.376985 3.711848 96 (A2')--V 2.441105 3.419837 97 (A1")--V 2.472591 3.627529 98 (E')--V 2.496096 3.783725 99 (E')--V 2.496096 3.783725 100 (E")--V 2.598370 3.553960 101 (E")--V 2.598370 3.553960 102 (E')--V 2.711257 4.140658 103 (E')--V 2.711257 4.140658 104 (A2")--V 2.735296 3.729410 105 (E')--V 2.900428 4.501584 106 (E')--V 2.900428 4.501584 107 (A1')--V 2.901305 4.661560 108 (A2')--V 3.113346 4.564286 109 (E')--V 3.148026 4.608558 110 (E')--V 3.148026 4.608558 111 (A1')--V 3.152245 5.005654 112 (E')--V 3.442130 5.692703 113 (E')--V 3.442130 5.692703 114 (A1')--V 3.565793 6.696762 115 (E')--V 3.629238 7.638392 116 (E')--V 3.629238 7.638392 117 (A1')--V 4.020456 7.867596 118 (E')--V 4.166296 9.795274 119 (E')--V 4.166296 9.795274 120 (A1')--V 4.313110 8.871122 Total kinetic energy from orbitals= 2.403803539246D+02 Exact polarizability: 62.444 0.000 62.443 0.000 0.000 27.638 Approx polarizability: 84.820 0.000 84.820 0.000 0.000 40.288 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Borazine Frequency and MOs Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56572 0.16533 2 H 1 S Ryd( 2S) 0.00101 0.62895 3 H 1 px Ryd( 2p) 0.00049 2.94733 4 H 1 py Ryd( 2p) 0.00040 2.65622 5 H 1 pz Ryd( 2p) 0.00039 2.26813 6 H 2 S Val( 1S) 1.07585 0.00992 7 H 2 S Ryd( 2S) 0.00025 0.73752 8 H 2 px Ryd( 2p) 0.00001 2.39941 9 H 2 py Ryd( 2p) 0.00042 2.96300 10 H 2 pz Ryd( 2p) 0.00001 2.22591 11 H 3 S Val( 1S) 0.56572 0.16533 12 H 3 S Ryd( 2S) 0.00101 0.62895 13 H 3 px Ryd( 2p) 0.00049 2.94733 14 H 3 py Ryd( 2p) 0.00040 2.65622 15 H 3 pz Ryd( 2p) 0.00039 2.26813 16 H 4 S Val( 1S) 1.07585 0.00992 17 H 4 S Ryd( 2S) 0.00025 0.73752 18 H 4 px Ryd( 2p) 0.00032 2.82210 19 H 4 py Ryd( 2p) 0.00011 2.54031 20 H 4 pz Ryd( 2p) 0.00001 2.22591 21 H 5 S Val( 1S) 0.56572 0.16533 22 H 5 S Ryd( 2S) 0.00101 0.62895 23 H 5 px Ryd( 2p) 0.00035 2.51067 24 H 5 py Ryd( 2p) 0.00053 3.09288 25 H 5 pz Ryd( 2p) 0.00039 2.26813 26 H 6 S Val( 1S) 1.07585 0.00992 27 H 6 S Ryd( 2S) 0.00025 0.73752 28 H 6 px Ryd( 2p) 0.00032 2.82210 29 H 6 py Ryd( 2p) 0.00011 2.54031 30 H 6 pz Ryd( 2p) 0.00001 2.22591 31 B 7 S Cor( 1S) 1.99917 -6.65183 32 B 7 S Val( 2S) 0.62936 0.07002 33 B 7 S Ryd( 3S) 0.00092 0.77043 34 B 7 S Ryd( 4S) 0.00018 3.14006 35 B 7 px Val( 2p) 0.68985 0.19756 36 B 7 px Ryd( 3p) 0.00366 0.57873 37 B 7 py Val( 2p) 0.54929 0.19362 38 B 7 py Ryd( 3p) 0.00446 0.49239 39 B 7 pz Val( 2p) 0.37017 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44325 41 B 7 dxy Ryd( 3d) 0.00150 2.20028 42 B 7 dxz Ryd( 3d) 0.00072 1.52588 43 B 7 dyz Ryd( 3d) 0.00102 1.56182 44 B 7 dx2y2 Ryd( 3d) 0.00177 2.08655 45 B 7 dz2 Ryd( 3d) 0.00050 1.90433 46 B 8 S Cor( 1S) 1.99917 -6.65183 47 B 8 S Val( 2S) 0.62936 0.07002 48 B 8 S Ryd( 3S) 0.00092 0.77043 49 B 8 S Ryd( 4S) 0.00018 3.14006 50 B 8 px Val( 2p) 0.68985 0.19756 51 B 8 px Ryd( 3p) 0.00366 0.57873 52 B 8 py Val( 2p) 0.54929 0.19362 53 B 8 py Ryd( 3p) 0.00446 0.49239 54 B 8 pz Val( 2p) 0.37017 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44325 56 B 8 dxy Ryd( 3d) 0.00150 2.20028 57 B 8 dxz Ryd( 3d) 0.00072 1.52588 58 B 8 dyz Ryd( 3d) 0.00102 1.56182 59 B 8 dx2y2 Ryd( 3d) 0.00177 2.08655 60 B 8 dz2 Ryd( 3d) 0.00050 1.90433 61 B 9 S Cor( 1S) 1.99917 -6.65183 62 B 9 S Val( 2S) 0.62936 0.07002 63 B 9 S Ryd( 3S) 0.00092 0.77043 64 B 9 S Ryd( 4S) 0.00018 3.14006 65 B 9 px Val( 2p) 0.47901 0.19165 66 B 9 px Ryd( 3p) 0.00486 0.44922 67 B 9 py Val( 2p) 0.76013 0.19953 68 B 9 py Ryd( 3p) 0.00325 0.62190 69 B 9 pz Val( 2p) 0.37017 0.01427 70 B 9 pz Ryd( 3p) 0.00048 0.44325 71 B 9 dxy Ryd( 3d) 0.00190 2.02968 72 B 9 dxz Ryd( 3d) 0.00118 1.57979 73 B 9 dyz Ryd( 3d) 0.00057 1.50790 74 B 9 dx2y2 Ryd( 3d) 0.00136 2.25715 75 B 9 dz2 Ryd( 3d) 0.00050 1.90433 76 N 10 S Cor( 1S) 1.99943 -14.13061 77 N 10 S Val( 2S) 1.38320 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59071 79 N 10 S Ryd( 4S) 0.00002 3.78967 80 N 10 px Val( 2p) 1.60175 -0.28168 81 N 10 px Ryd( 3p) 0.00094 1.15450 82 N 10 py Val( 2p) 1.48622 -0.22336 83 N 10 py Ryd( 3p) 0.00238 1.28109 84 N 10 pz Val( 2p) 1.62703 -0.22314 85 N 10 pz Ryd( 3p) 0.00005 0.82007 86 N 10 dxy Ryd( 3d) 0.00014 2.54174 87 N 10 dxz Ryd( 3d) 0.00004 1.98334 88 N 10 dyz Ryd( 3d) 0.00007 1.94403 89 N 10 dx2y2 Ryd( 3d) 0.00039 2.73157 90 N 10 dz2 Ryd( 3d) 0.00040 2.36146 91 N 11 S Cor( 1S) 1.99943 -14.13061 92 N 11 S Val( 2S) 1.38320 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59071 94 N 11 S Ryd( 4S) 0.00002 3.78967 95 N 11 px Val( 2p) 1.51510 -0.23794 96 N 11 px Ryd( 3p) 0.00202 1.24944 97 N 11 py Val( 2p) 1.57287 -0.26710 98 N 11 py Ryd( 3p) 0.00130 1.18615 99 N 11 pz Val( 2p) 1.62703 -0.22314 100 N 11 pz Ryd( 3p) 0.00005 0.82007 101 N 11 dxy Ryd( 3d) 0.00033 2.68411 102 N 11 dxz Ryd( 3d) 0.00006 1.95386 103 N 11 dyz Ryd( 3d) 0.00005 1.97351 104 N 11 dx2y2 Ryd( 3d) 0.00021 2.58919 105 N 11 dz2 Ryd( 3d) 0.00040 2.36146 106 N 12 S Cor( 1S) 1.99943 -14.13061 107 N 12 S Val( 2S) 1.38320 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59071 109 N 12 S Ryd( 4S) 0.00002 3.78967 110 N 12 px Val( 2p) 1.51510 -0.23794 111 N 12 px Ryd( 3p) 0.00202 1.24944 112 N 12 py Val( 2p) 1.57287 -0.26710 113 N 12 py Ryd( 3p) 0.00130 1.18615 114 N 12 pz Val( 2p) 1.62703 -0.22314 115 N 12 pz Ryd( 3p) 0.00005 0.82007 116 N 12 dxy Ryd( 3d) 0.00033 2.68411 117 N 12 dxz Ryd( 3d) 0.00006 1.95386 118 N 12 dyz Ryd( 3d) 0.00005 1.97351 119 N 12 dx2y2 Ryd( 3d) 0.00021 2.58919 120 N 12 dz2 Ryd( 3d) 0.00040 2.36146 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43200 0.00000 0.56572 0.00228 0.56800 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 H 3 0.43200 0.00000 0.56572 0.00228 0.56800 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 H 5 0.43200 0.00000 0.56572 0.00228 0.56800 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 B 7 0.74695 1.99917 2.23867 0.01521 4.25305 B 8 0.74695 1.99917 2.23867 0.01521 4.25305 B 9 0.74695 1.99917 2.23867 0.01521 4.25305 N 10 -1.10240 1.99943 6.09820 0.00478 8.10240 N 11 -1.10240 1.99943 6.09820 0.00478 8.10240 N 12 -1.10240 1.99943 6.09820 0.00478 8.10240 ======================================================================= * Total * 0.00000 11.99579 29.93530 0.06890 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93530 ( 99.7843% of 30) Natural Minimal Basis 41.93110 ( 99.8359% of 42) Natural Rydberg Basis 0.06890 ( 0.1641% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 1.08) H 3 1S( 0.57) H 4 1S( 1.08) H 5 1S( 0.57) H 6 1S( 1.08) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69814 1.30186 6 12 0 3 3 3 0.03 2(2) 1.90 40.69814 1.30186 6 12 0 3 3 3 0.03 3(1) 1.80 41.27963 0.72037 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28383 ( 97.613% of 30) ================== ============================ Total Lewis 41.27963 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67711 ( 1.612% of 42) Rydberg non-Lewis 0.04327 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72037 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98494) BD ( 1) H 1 - N 11 ( 28.08%) 0.5299* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 71.92%) 0.8481* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 2. (1.98670) BD ( 1) H 2 - B 9 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 ( 45.97%) 0.6780* B 9 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.0000 0.0000 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 3. (1.98494) BD ( 1) H 3 - N 12 ( 28.08%) 0.5299* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 71.92%) 0.8481* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 4. (1.98670) BD ( 1) H 4 - B 8 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 8 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 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 5. (1.98494) BD ( 1) H 5 - N 10 ( 28.08%) 0.5299* H 5 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 71.92%) 0.8481* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 6. (1.98670) BD ( 1) H 6 - B 7 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 7 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 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 7. (1.98437) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -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 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 8. (1.98437) BD ( 1) B 7 - N 11 ( 23.53%) 0.4851* B 7 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 9. (1.82089) BD ( 2) B 7 - N 11 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0096 -0.0607 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 10. (1.98437) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 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 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 11. (1.82089) BD ( 2) B 8 - N 10 ( 11.79%) 0.3433* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0573 0.0220 0.0000 0.0000 ( 88.21%) 0.9392* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0005 -0.0046 0.0000 0.0000 12. (1.98437) BD ( 1) B 8 - N 12 ( 23.53%) 0.4851* B 8 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 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0609 -0.0137 0.7813 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 13. (1.98437) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 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 14. (1.98437) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -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 12 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 15. (1.82089) BD ( 2) B 9 - N 12 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0477 0.0386 0.0000 0.0000 ( 88.21%) 0.9392* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0042 0.0019 0.0000 0.0000 16. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1035 -0.0598 0.0000 23. (0.00039) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00035) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.93( 98.48%) 26. (0.00025) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0349 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 28. (0.00001) RY*( 3) H 2 s( 0.16%)p99.99( 99.84%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1035 -0.0598 0.0000 31. (0.00039) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 32. (0.00035) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.93( 98.48%) 34. (0.00025) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0302 0.0174 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.12%)p99.99( 99.88%) 36. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 37. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 38. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 0.0000 39. (0.00039) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 40. (0.00035) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.93( 98.48%) 42. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0302 0.0174 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) 44. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 45. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0299 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -0.0480 47. (0.00273) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0116 0.0000 48. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 -0.4913 0.8695 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 -0.0258 0.1483 -0.0149 0.0856 0.0000 0.0000 0.2761 0.0000 0.0000 0.1594 0.0305 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.0091 -0.0499 -0.0158 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0067 -0.1172 0.0038 -0.0676 0.0000 0.0000 -0.2926 0.0000 0.0000 -0.1689 0.0137 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7956 0.0000 -0.5336 -0.2868 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 26.28%)p 0.57( 14.99%)d 2.23( 58.72%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 55. (0.00001) RY*(10) B 7 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0299 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -0.0480 57. (0.00273) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0067 0.0000 0.0000 0.0116 0.0000 58. (0.00202) RY*( 3) B 8 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 0.5074 0.8602 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 0.0258 -0.1483 -0.0149 0.0856 0.0000 0.0000 -0.2761 0.0000 0.0000 0.1594 0.0305 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0091 -0.0499 -0.0158 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 -0.0067 0.1172 0.0038 -0.0676 0.0000 0.0000 0.2926 0.0000 0.0000 -0.1689 0.0137 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7956 0.0000 0.5152 -0.3187 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.28%)p 0.57( 14.99%)d 2.23( 58.72%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 65. (0.00001) RY*(10) B 8 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0299 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -0.0480 67. (0.00273) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0819 0.9966 0.0000 0.0000 0.0000 0.0000 0.0134 0.0000 0.0000 0.0000 0.0000 68. (0.00202) RY*( 3) B 9 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 0.9987 -0.0093 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 0.0000 0.0000 0.0297 -0.1713 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3189 0.0305 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0576 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.73%)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 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7956 0.0000 0.0184 0.6055 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 74. (0.00000) RY*( 9) B 9 s( 26.29%)p 0.57( 14.96%)d 2.23( 58.75%) 75. (0.00001) RY*(10) B 9 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 76. (0.00156) RY*( 1) N 10 s( 0.71%)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 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.17%)p 0.00( 0.12%)d 0.23( 18.71%) 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 -0.3790 -0.2085 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.06%)d 0.72( 41.94%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.94%)d 1.38( 58.06%) 84. (0.00001) RY*( 9) N 10 s( 13.22%)p 0.55( 7.21%)d 6.02( 79.57%) 85. (0.00001) RY*(10) N 10 s( 5.31%)p 0.01( 0.04%)d17.82( 94.65%) 86. (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 -0.1304 -0.0002 87. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.17%)p 0.00( 0.12%)d 0.23( 18.71%) 0.0000 -0.0044 0.8801 0.1926 0.0044 0.0297 -0.0025 -0.0172 0.0000 0.0000 -0.3282 0.0000 0.0000 0.1895 -0.2085 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.06%)d 0.72( 41.94%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.94%)d 1.38( 58.06%) 94. (0.00001) RY*( 9) N 11 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 95. (0.00001) RY*(10) N 11 s( 5.26%)p 0.01( 0.03%)d18.02( 94.71%) 96. (0.00156) RY*( 1) N 12 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 -0.1304 -0.0002 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.17%)p 0.00( 0.12%)d 0.23( 18.71%) 0.0000 -0.0044 0.8801 0.1926 -0.0044 -0.0297 -0.0025 -0.0172 0.0000 0.0000 0.3282 0.0000 0.0000 0.1895 -0.2085 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.06%)d 0.72( 41.94%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.94%)d 1.38( 58.06%) 104. (0.00001) RY*( 9) N 12 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 105. (0.00001) RY*(10) N 12 s( 5.26%)p 0.01( 0.03%)d18.02( 94.71%) 106. (0.01234) BD*( 1) H 1 - N 11 ( 71.92%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 28.08%) -0.5299* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 107. (0.00614) BD*( 1) H 2 - B 9 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 0.0000 ( 54.03%) -0.7351* B 9 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0000 0.0000 0.7899 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.0098 108. (0.01234) BD*( 1) H 3 - N 12 ( 71.92%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 28.08%) -0.5299* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 109. (0.00614) BD*( 1) H 4 - B 8 ( 45.97%) 0.6780* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 8 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) 0.0006 -0.6120 -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 110. (0.01234) BD*( 1) H 5 - N 10 ( 71.92%) 0.8481* H 5 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 28.08%) -0.5299* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 111. (0.00614) BD*( 1) H 6 - B 7 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 7 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) 0.0006 -0.6120 -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 112. (0.01540) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -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 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 113. (0.01540) BD*( 1) B 7 - N 11 ( 76.47%) 0.8745* B 7 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 114. (0.17643) BD*( 2) B 7 - N 11 ( 88.21%) 0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0096 -0.0607 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 115. (0.01540) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 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 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 116. (0.17643) BD*( 2) B 8 - N 10 ( 88.21%) 0.9392* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0573 0.0220 0.0000 0.0000 ( 11.79%) -0.3433* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0005 -0.0046 0.0000 0.0000 117. (0.01540) BD*( 1) B 8 - N 12 ( 76.47%) 0.8745* B 8 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 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0609 -0.0137 0.7813 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 118. (0.01540) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 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 119. (0.01540) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -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 12 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 120. (0.17643) BD*( 2) B 9 - N 12 ( 88.21%) 0.9392* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0477 0.0386 0.0000 0.0000 ( 11.79%) -0.3433* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0042 0.0019 0.0000 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 ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 151.4 90.0 149.1 2.3 90.0 335.5 4.1 8. BD ( 1) B 7 - N 11 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 9. BD ( 2) B 7 - N 11 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 10 90.0 28.6 90.0 30.9 2.3 90.0 204.5 4.1 11. BD ( 2) B 8 - N 10 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 12 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 13. BD ( 1) B 9 - N 11 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 14. BD ( 1) B 9 - N 12 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 15. BD ( 2) B 9 - N 12 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 114. BD*( 2) B 7 - N 11 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 10 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) B 9 - N 12 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 1. BD ( 1) H 1 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 1. BD ( 1) H 1 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 1. BD ( 1) H 1 - N 11 /113. BD*( 1) B 7 - N 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 11 /119. BD*( 1) B 9 - N 12 1.83 1.12 0.040 2. BD ( 1) H 2 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 2. BD ( 1) H 2 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 2. BD ( 1) H 2 - B 9 /113. BD*( 1) B 7 - N 11 3.38 0.91 0.050 2. BD ( 1) H 2 - B 9 /117. BD*( 1) B 8 - N 12 3.38 0.91 0.050 3. BD ( 1) H 3 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 3. BD ( 1) H 3 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 3. BD ( 1) H 3 - N 12 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 3. BD ( 1) H 3 - N 12 /117. BD*( 1) B 8 - N 12 1.12 1.12 0.032 3. BD ( 1) H 3 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 3. BD ( 1) H 3 - N 12 /119. BD*( 1) B 9 - N 12 1.12 1.12 0.032 4. BD ( 1) H 4 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 4. BD ( 1) H 4 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 4. BD ( 1) H 4 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 4. BD ( 1) H 4 - B 8 /119. BD*( 1) B 9 - N 12 3.38 0.91 0.050 5. BD ( 1) H 5 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 5. BD ( 1) H 5 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 5. BD ( 1) H 5 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 10 /113. BD*( 1) B 7 - N 11 1.83 1.12 0.040 5. BD ( 1) H 5 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 10 /117. BD*( 1) B 8 - N 12 1.83 1.12 0.040 6. BD ( 1) H 6 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 6. BD ( 1) H 6 - B 7 / 86. RY*( 1) N 11 0.70 1.88 0.032 6. BD ( 1) H 6 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 6. BD ( 1) H 6 - B 7 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 7. BD ( 1) B 7 - N 10 / 57. RY*( 2) B 8 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /106. BD*( 1) H 1 - N 11 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /110. BD*( 1) H 5 - N 10 1.65 1.18 0.039 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.01 1.19 0.069 7. BD ( 1) B 7 - N 10 /117. BD*( 1) B 8 - N 12 0.63 1.19 0.025 8. BD ( 1) B 7 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 8. BD ( 1) B 7 - N 11 /106. BD*( 1) H 1 - N 11 1.65 1.18 0.039 8. BD ( 1) B 7 - N 11 /107. BD*( 1) H 2 - B 9 1.52 1.20 0.038 8. BD ( 1) B 7 - N 11 /110. BD*( 1) H 5 - N 10 1.89 1.18 0.042 8. BD ( 1) B 7 - N 11 /118. BD*( 1) B 9 - N 11 5.01 1.19 0.069 8. BD ( 1) B 7 - N 11 /119. BD*( 1) B 9 - N 12 0.63 1.19 0.025 9. BD ( 2) B 7 - N 11 / 23. RY*( 2) H 1 0.74 2.54 0.040 9. BD ( 2) B 7 - N 11 / 68. RY*( 3) B 9 0.95 1.85 0.039 9. BD ( 2) B 7 - N 11 / 72. RY*( 7) B 9 1.18 1.08 0.033 9. BD ( 2) B 7 - N 11 /114. BD*( 2) B 7 - N 11 0.72 0.33 0.014 9. BD ( 2) B 7 - N 11 /120. BD*( 2) B 9 - N 12 37.57 0.33 0.100 10. BD ( 1) B 8 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 10 /108. BD*( 1) H 3 - N 12 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - N 10 1.65 1.18 0.039 10. BD ( 1) B 8 - N 10 /111. BD*( 1) H 6 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 5.01 1.19 0.069 10. BD ( 1) B 8 - N 10 /113. BD*( 1) B 7 - N 11 0.63 1.19 0.025 11. BD ( 2) B 8 - N 10 / 39. RY*( 2) H 5 0.74 2.54 0.040 11. BD ( 2) B 8 - N 10 / 48. RY*( 3) B 7 0.95 1.85 0.039 11. BD ( 2) B 8 - N 10 / 52. RY*( 7) B 7 1.18 1.08 0.033 11. BD ( 2) B 8 - N 10 /114. BD*( 2) B 7 - N 11 37.57 0.33 0.100 11. BD ( 2) B 8 - N 10 /116. BD*( 2) B 8 - N 10 0.72 0.33 0.014 12. BD ( 1) B 8 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - B 9 1.52 1.20 0.038 12. BD ( 1) B 8 - N 12 /108. BD*( 1) H 3 - N 12 1.65 1.18 0.039 12. BD ( 1) B 8 - N 12 /110. BD*( 1) H 5 - N 10 1.89 1.18 0.042 12. BD ( 1) B 8 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 12. BD ( 1) B 8 - N 12 /119. BD*( 1) B 9 - N 12 5.01 1.19 0.069 13. BD ( 1) B 9 - N 11 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /106. BD*( 1) H 1 - N 11 1.65 1.18 0.039 13. BD ( 1) B 9 - N 11 /108. BD*( 1) H 3 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /111. BD*( 1) H 6 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /113. BD*( 1) B 7 - N 11 5.01 1.19 0.069 14. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 14. BD ( 1) B 9 - N 12 /106. BD*( 1) H 1 - N 11 1.89 1.18 0.042 14. BD ( 1) B 9 - N 12 /108. BD*( 1) H 3 - N 12 1.65 1.18 0.039 14. BD ( 1) B 9 - N 12 /109. BD*( 1) H 4 - B 8 1.52 1.20 0.038 14. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 /117. BD*( 1) B 8 - N 12 5.01 1.19 0.069 15. BD ( 2) B 9 - N 12 / 31. RY*( 2) H 3 0.74 2.54 0.040 15. BD ( 2) B 9 - N 12 / 58. RY*( 3) B 8 0.95 1.85 0.039 15. BD ( 2) B 9 - N 12 / 62. RY*( 7) B 8 1.18 1.08 0.033 15. BD ( 2) B 9 - N 12 /116. BD*( 2) B 8 - N 10 37.57 0.33 0.100 15. BD ( 2) B 9 - N 12 /120. BD*( 2) B 9 - N 12 0.72 0.33 0.014 16. CR ( 1) B 7 /106. BD*( 1) H 1 - N 11 0.95 7.14 0.074 16. CR ( 1) B 7 /110. BD*( 1) H 5 - N 10 0.95 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 10 2.03 7.16 0.108 16. CR ( 1) B 7 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 17. CR ( 1) B 8 /108. BD*( 1) H 3 - N 12 0.95 7.14 0.074 17. CR ( 1) B 8 /110. BD*( 1) H 5 - N 10 0.95 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /119. BD*( 1) B 9 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /106. BD*( 1) H 1 - N 11 0.95 7.14 0.074 18. CR ( 1) B 9 /108. BD*( 1) H 3 - N 12 0.95 7.14 0.074 18. CR ( 1) B 9 /113. BD*( 1) B 7 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /117. BD*( 1) B 8 - N 12 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 57. RY*( 2) B 8 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /115. BD*( 1) B 8 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 47. RY*( 2) B 7 1.82 14.56 0.145 20. CR ( 1) N 11 / 67. RY*( 2) B 9 1.82 14.56 0.145 20. CR ( 1) N 11 /113. BD*( 1) B 7 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /118. BD*( 1) B 9 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 57. RY*( 2) B 8 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /117. BD*( 1) B 8 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /119. BD*( 1) B 9 - N 12 0.75 14.64 0.094 114. BD*( 2) B 7 - N 11 / 48. RY*( 3) B 7 0.52 1.51 0.084 114. BD*( 2) B 7 - N 11 / 52. RY*( 7) B 7 1.60 0.75 0.104 116. BD*( 2) B 8 - N 10 / 58. RY*( 3) B 8 0.52 1.51 0.084 116. BD*( 2) B 8 - N 10 / 62. RY*( 7) B 8 1.60 0.75 0.104 120. BD*( 2) B 9 - N 12 / 68. RY*( 3) B 9 0.52 1.51 0.084 120. BD*( 2) B 9 - N 12 / 72. RY*( 7) B 9 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - N 11 1.98494 -0.61485 112(v),119(v),113(g),118(g) 46(v),66(v) 2. BD ( 1) H 2 - B 9 1.98670 -0.40387 113(v),117(v),86(v),96(v) 3. BD ( 1) H 3 - N 12 1.98494 -0.61485 115(v),118(v),117(g),119(g) 56(v),66(v) 4. BD ( 1) H 4 - B 8 1.98670 -0.40387 112(v),119(v),76(v),96(v) 5. BD ( 1) H 5 - N 10 1.98494 -0.61485 113(v),117(v),112(g),115(g) 46(v),56(v) 6. BD ( 1) H 6 - B 7 1.98670 -0.40387 115(v),118(v),76(v),86(v) 7. BD ( 1) B 7 - N 10 1.98437 -0.68876 115(g),106(v),110(g),109(v) 57(v),117(v) 8. BD ( 1) B 7 - N 11 1.98437 -0.68876 118(g),110(v),106(g),107(v) 67(v),119(v) 9. BD ( 2) B 7 - N 11 1.82089 -0.27142 120(v),72(v),68(v),23(v) 114(g) 10. BD ( 1) B 8 - N 10 1.98437 -0.68876 112(g),108(v),110(g),111(v) 47(v),113(v) 11. BD ( 2) B 8 - N 10 1.82089 -0.27142 114(v),52(v),48(v),39(v) 116(g) 12. BD ( 1) B 8 - N 12 1.98437 -0.68876 119(g),110(v),108(g),107(v) 67(v),118(v) 13. BD ( 1) B 9 - N 11 1.98437 -0.68876 113(g),108(v),106(g),111(v) 47(v),112(v) 14. BD ( 1) B 9 - N 12 1.98437 -0.68876 117(g),106(v),108(g),109(v) 57(v),115(v) 15. BD ( 2) B 9 - N 12 1.82089 -0.27142 116(v),62(v),58(v),31(v) 120(g) 16. CR ( 1) B 7 1.99917 -6.65246 115(v),118(v),106(v),110(v) 17. CR ( 1) B 8 1.99917 -6.65246 112(v),119(v),108(v),110(v) 18. CR ( 1) B 9 1.99917 -6.65246 113(v),117(v),106(v),108(v) 19. CR ( 1) N 10 1.99943 -14.13094 47(v),57(v),112(g),115(g) 20. CR ( 1) N 11 1.99943 -14.13094 47(v),67(v),113(g),118(g) 21. CR ( 1) N 12 1.99943 -14.13094 57(v),67(v),117(g),119(g) 22. RY*( 1) H 1 0.00102 0.69907 23. RY*( 2) H 1 0.00039 2.26813 24. RY*( 3) H 1 0.00035 2.51067 25. RY*( 4) H 1 0.00001 3.01250 26. RY*( 1) H 2 0.00025 0.73518 27. RY*( 2) H 2 0.00001 2.39941 28. RY*( 3) H 2 0.00001 2.96266 29. RY*( 4) H 2 0.00001 2.22591 30. RY*( 1) H 3 0.00102 0.69907 31. RY*( 2) H 3 0.00039 2.26813 32. RY*( 3) H 3 0.00035 2.51067 33. RY*( 4) H 3 0.00001 3.01250 34. RY*( 1) H 4 0.00025 0.73518 35. RY*( 2) H 4 0.00001 2.82194 36. RY*( 3) H 4 0.00001 2.54013 37. RY*( 4) H 4 0.00001 2.22591 38. RY*( 1) H 5 0.00102 0.69907 39. RY*( 2) H 5 0.00039 2.26813 40. RY*( 3) H 5 0.00035 2.51067 41. RY*( 4) H 5 0.00001 3.01250 42. RY*( 1) H 6 0.00025 0.73518 43. RY*( 2) H 6 0.00001 2.82194 44. RY*( 3) H 6 0.00001 2.54013 45. RY*( 4) H 6 0.00001 2.22591 46. RY*( 1) B 7 0.00332 0.91856 47. RY*( 2) B 7 0.00273 0.42621 48. RY*( 3) B 7 0.00202 1.57578 49. RY*( 4) B 7 0.00072 0.92323 50. RY*( 5) B 7 0.00042 2.00899 51. RY*( 6) B 7 0.00021 2.78003 52. RY*( 7) B 7 0.00012 0.80991 53. RY*( 8) B 7 0.00000 2.16646 54. RY*( 9) B 7 0.00000 1.14466 55. RY*( 10) B 7 0.00001 1.89130 56. RY*( 1) B 8 0.00332 0.91856 57. RY*( 2) B 8 0.00273 0.42621 58. RY*( 3) B 8 0.00202 1.57578 59. RY*( 4) B 8 0.00072 0.92323 60. RY*( 5) B 8 0.00042 2.00899 61. RY*( 6) B 8 0.00021 2.78003 62. RY*( 7) B 8 0.00012 0.80991 63. RY*( 8) B 8 0.00000 2.16646 64. RY*( 9) B 8 0.00000 1.14466 65. RY*( 10) B 8 0.00001 1.89130 66. RY*( 1) B 9 0.00332 0.91856 67. RY*( 2) B 9 0.00273 0.42621 68. RY*( 3) B 9 0.00202 1.57578 69. RY*( 4) B 9 0.00072 0.92323 70. RY*( 5) B 9 0.00042 2.00899 71. RY*( 6) B 9 0.00021 2.78003 72. RY*( 7) B 9 0.00012 0.80991 73. RY*( 8) B 9 0.00000 1.14466 74. RY*( 9) B 9 0.00000 2.16881 75. RY*( 10) B 9 0.00001 1.88895 76. RY*( 1) N 10 0.00156 1.47228 77. RY*( 2) N 10 0.00095 1.19036 78. RY*( 3) N 10 0.00010 2.12642 79. RY*( 4) N 10 0.00009 1.25325 80. RY*( 5) N 10 0.00004 1.98330 81. RY*( 6) N 10 0.00003 2.50510 82. RY*( 7) N 10 0.00002 3.43858 83. RY*( 8) N 10 0.00000 1.51079 84. RY*( 9) N 10 0.00001 2.49536 85. RY*( 10) N 10 0.00001 2.22110 86. RY*( 1) N 11 0.00156 1.47228 87. RY*( 2) N 11 0.00095 1.19036 88. RY*( 3) N 11 0.00010 2.12642 89. RY*( 4) N 11 0.00009 1.25325 90. RY*( 5) N 11 0.00004 1.98330 91. RY*( 6) N 11 0.00003 2.50510 92. RY*( 7) N 11 0.00002 3.44202 93. RY*( 8) N 11 0.00000 1.51079 94. RY*( 9) N 11 0.00001 2.49072 95. RY*( 10) N 11 0.00001 2.22230 96. RY*( 1) N 12 0.00156 1.47228 97. RY*( 2) N 12 0.00095 1.19036 98. RY*( 3) N 12 0.00010 2.12642 99. RY*( 4) N 12 0.00009 1.25325 100. RY*( 5) N 12 0.00004 1.98330 101. RY*( 6) N 12 0.00003 2.50510 102. RY*( 7) N 12 0.00002 3.44202 103. RY*( 8) N 12 0.00000 1.51079 104. RY*( 9) N 12 0.00001 2.49072 105. RY*( 10) N 12 0.00001 2.22230 106. BD*( 1) H 1 - N 11 0.01234 0.49146 107. BD*( 1) H 2 - B 9 0.00614 0.50948 108. BD*( 1) H 3 - N 12 0.01234 0.49146 109. BD*( 1) H 4 - B 8 0.00614 0.50948 110. BD*( 1) H 5 - N 10 0.01234 0.49146 111. BD*( 1) H 6 - B 7 0.00614 0.50948 112. BD*( 1) B 7 - N 10 0.01540 0.50528 113. BD*( 1) B 7 - N 11 0.01540 0.50528 114. BD*( 2) B 7 - N 11 0.17643 0.06324 120(v),116(v),52(g),48(g) 115. BD*( 1) B 8 - N 10 0.01540 0.50528 116. BD*( 2) B 8 - N 10 0.17643 0.06324 114(v),120(v),62(g),58(g) 117. BD*( 1) B 8 - N 12 0.01540 0.50528 118. BD*( 1) B 9 - N 11 0.01540 0.50528 119. BD*( 1) B 9 - N 12 0.01540 0.50528 120. BD*( 2) B 9 - N 12 0.17643 0.06324 114(v),116(v),72(g),68(g) ------------------------------- Total Lewis 41.27963 ( 98.2848%) Valence non-Lewis 0.67711 ( 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 --- -13.6679 -13.4715 -10.3782 -0.0099 0.0321 0.0716 Low frequencies --- 289.1330 289.1422 404.0164 Diagonal vibrational polarizability: 7.3638212 7.3630668 14.2023930 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 -- 289.1328 289.1420 404.0164 Red. masses -- 2.9314 2.9314 1.9284 Frc consts -- 0.1444 0.1444 0.1855 IR Inten -- 0.0000 0.0000 23.9496 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.25 0.00 0.00 -0.11 0.00 0.00 0.16 2 1 0.00 0.00 -0.07 0.00 0.00 0.69 0.00 0.00 0.53 3 1 0.00 0.00 -0.22 0.00 0.00 -0.16 0.00 0.00 0.16 4 1 0.00 0.00 0.63 0.00 0.00 -0.29 0.00 0.00 0.53 5 1 0.00 0.00 -0.03 0.00 0.00 0.27 0.00 0.00 0.16 6 1 0.00 0.00 -0.57 0.00 0.00 -0.41 0.00 0.00 0.53 7 5 0.00 0.00 -0.18 0.00 0.00 -0.13 0.00 0.00 0.10 8 5 0.00 0.00 0.21 0.00 0.00 -0.09 0.00 0.00 0.10 9 5 0.00 0.00 -0.02 0.00 0.00 0.22 0.00 0.00 0.10 10 7 0.00 0.00 -0.02 0.00 0.00 0.24 0.00 0.00 -0.13 11 7 0.00 0.00 0.22 0.00 0.00 -0.10 0.00 0.00 -0.13 12 7 0.00 0.00 -0.20 0.00 0.00 -0.14 0.00 0.00 -0.13 4 5 6 E' E' E" Frequencies -- 524.8323 524.8340 708.5324 Red. masses -- 6.4527 6.4528 1.1571 Frc consts -- 1.0472 1.0472 0.3422 IR Inten -- 0.6367 0.6365 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.21 0.00 -0.15 -0.12 0.00 0.00 0.00 0.77 2 1 0.19 -0.23 0.00 0.17 0.27 0.00 0.00 0.00 0.03 3 1 -0.19 0.09 0.00 -0.27 -0.22 0.00 0.00 0.00 -0.57 4 1 0.28 -0.22 0.00 0.18 0.18 0.00 0.00 0.00 -0.13 5 1 -0.13 0.24 0.00 -0.12 -0.27 0.00 0.00 0.00 -0.21 6 1 0.22 -0.15 0.00 0.25 0.24 0.00 0.00 0.00 0.09 7 5 0.04 0.17 0.00 0.32 0.13 0.00 0.00 0.00 -0.04 8 5 0.32 -0.15 0.00 0.00 -0.15 0.00 0.00 0.00 0.05 9 5 -0.10 -0.24 0.00 -0.09 0.27 0.00 0.00 0.00 -0.01 10 7 0.14 0.24 0.00 0.12 -0.28 0.00 0.00 0.00 0.02 11 7 -0.33 0.15 0.00 0.03 0.19 0.00 0.00 0.00 -0.07 12 7 -0.02 -0.21 0.00 -0.33 -0.12 0.00 0.00 0.00 0.05 7 8 9 E" A2" A1' Frequencies -- 708.5725 731.0297 864.4475 Red. masses -- 1.1571 1.2612 7.4074 Frc consts -- 0.3423 0.3971 3.2613 IR Inten -- 0.0000 60.4013 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.21 0.00 0.00 0.56 0.36 -0.21 0.00 2 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 3 1 0.00 0.00 -0.56 0.00 0.00 0.56 -0.36 -0.21 0.00 4 1 0.00 0.00 0.03 0.00 0.00 0.08 -0.02 0.01 0.00 5 1 0.00 0.00 0.77 0.00 0.00 0.56 0.00 0.41 0.00 6 1 0.00 0.00 0.09 0.00 0.00 0.08 0.02 0.01 0.00 7 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.01 0.00 0.00 8 5 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 9 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 10 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 11 7 0.00 0.00 0.02 0.00 0.00 0.02 0.35 -0.20 0.00 12 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 10 11 12 E" E" A2" Frequencies -- 928.0974 928.0985 937.1751 Red. masses -- 1.4785 1.4785 1.4550 Frc consts -- 0.7503 0.7503 0.7529 IR Inten -- 0.0000 0.0000 235.3845 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 -0.27 2 1 0.00 0.00 -0.10 0.00 0.00 0.77 0.00 0.00 0.49 3 1 0.00 0.00 0.17 0.00 0.00 -0.07 0.00 0.00 -0.27 4 1 0.00 0.00 -0.62 0.00 0.00 -0.47 0.00 0.00 0.49 5 1 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 -0.27 6 1 0.00 0.00 0.72 0.00 0.00 -0.30 0.00 0.00 0.49 7 5 0.00 0.00 -0.15 0.00 0.00 0.06 0.00 0.00 -0.10 8 5 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 -0.10 9 5 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.10 10 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 11 7 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 12 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 13 14 15 ?A ?A ?A Frequencies -- 944.6732 944.6798 944.9650 Red. masses -- 1.6478 1.6477 5.7222 Frc consts -- 0.8664 0.8664 3.0105 IR Inten -- 0.0039 0.0040 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.28 0.00 -0.08 0.06 0.00 0.01 -0.01 0.00 2 1 0.33 -0.12 0.00 0.62 0.06 0.00 -0.01 -0.42 0.00 3 1 -0.16 0.11 0.00 0.09 -0.26 0.00 -0.01 -0.01 0.00 4 1 0.35 0.61 0.00 -0.11 0.09 0.00 -0.37 0.20 0.00 5 1 0.15 -0.08 0.00 0.29 0.04 0.00 0.00 0.01 0.00 6 1 -0.29 0.27 0.00 0.23 -0.55 0.00 0.37 0.21 0.00 7 5 -0.12 0.00 0.00 -0.01 -0.12 0.00 0.35 0.20 0.00 8 5 0.06 0.09 0.00 -0.11 0.07 0.00 -0.34 0.20 0.00 9 5 0.05 -0.12 0.00 0.10 0.06 0.00 0.00 -0.39 0.00 10 7 0.02 -0.08 0.00 0.04 0.04 0.00 0.00 -0.01 0.00 11 7 0.03 0.04 0.00 -0.08 0.05 0.00 -0.01 0.00 0.00 12 7 -0.08 -0.02 0.00 -0.02 -0.06 0.00 0.01 0.00 0.00 16 17 18 A2' E' E' Frequencies -- 1052.0507 1080.6592 1080.6630 Red. masses -- 1.0304 1.2586 1.2586 Frc consts -- 0.6720 0.8660 0.8660 IR Inten -- 0.0000 0.2018 0.2027 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.26 0.00 0.08 0.21 0.00 0.30 0.49 0.00 2 1 0.49 0.00 0.00 -0.51 0.01 0.00 -0.08 -0.05 0.00 3 1 -0.15 0.26 0.00 0.17 -0.35 0.00 -0.26 0.41 0.00 4 1 -0.25 -0.43 0.00 -0.14 -0.14 0.00 -0.23 -0.43 0.00 5 1 0.30 0.00 0.00 0.61 0.01 0.00 0.09 -0.04 0.00 6 1 -0.25 0.43 0.00 -0.20 0.26 0.00 0.17 -0.37 0.00 7 5 0.00 -0.01 0.00 -0.04 -0.01 0.00 -0.02 -0.03 0.00 8 5 0.00 0.01 0.00 -0.05 0.02 0.00 0.01 -0.03 0.00 9 5 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 -0.05 0.00 10 7 0.02 0.00 0.00 0.09 0.01 0.00 0.01 -0.04 0.00 11 7 -0.01 -0.02 0.00 -0.01 0.05 0.00 0.06 0.07 0.00 12 7 -0.01 0.02 0.00 0.01 -0.07 0.00 -0.06 0.05 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.5571 1313.9326 1400.2063 Red. masses -- 4.3206 1.4710 1.9461 Frc consts -- 3.9493 1.4963 2.2480 IR Inten -- 0.0000 0.0000 10.5967 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 0.23 0.25 0.00 2 1 -0.29 0.00 0.00 -0.25 0.00 0.00 0.46 0.01 0.00 3 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.21 -0.20 0.00 4 1 0.14 0.25 0.00 0.12 0.21 0.00 0.20 0.17 0.00 5 1 0.38 0.00 0.00 0.51 0.00 0.00 0.61 0.00 0.00 6 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.19 -0.14 0.00 7 5 -0.14 0.25 0.00 0.01 -0.01 0.00 0.01 0.11 0.00 8 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.00 -0.13 0.00 9 5 0.29 0.00 0.00 -0.01 0.00 0.00 -0.20 0.00 0.00 10 7 0.15 0.00 0.00 -0.11 0.00 0.00 -0.07 0.00 0.00 11 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.04 -0.07 0.00 12 7 -0.07 0.13 0.00 0.05 -0.09 0.00 0.05 0.07 0.00 22 23 24 E' E' E' Frequencies -- 1400.2204 1492.2853 1492.2873 Red. masses -- 1.9461 4.2422 4.2421 Frc consts -- 2.2481 5.5660 5.5659 IR Inten -- 10.5869 494.3707 494.3947 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.47 0.00 0.31 0.50 0.00 -0.02 0.15 0.00 2 1 -0.02 0.10 0.00 -0.08 0.19 0.00 -0.24 -0.06 0.00 3 1 -0.24 0.49 0.00 -0.26 0.32 0.00 0.17 -0.42 0.00 4 1 0.15 0.37 0.00 -0.16 -0.19 0.00 0.14 -0.14 0.00 5 1 -0.03 0.09 0.00 0.19 -0.09 0.00 0.58 0.03 0.00 6 1 -0.17 0.38 0.00 0.21 -0.07 0.00 0.02 0.23 0.00 7 5 0.12 -0.14 0.00 0.02 0.22 0.00 0.20 -0.11 0.00 8 5 -0.12 -0.13 0.00 0.10 0.24 0.00 0.17 -0.04 0.00 9 5 0.01 0.08 0.00 0.08 0.16 0.00 0.25 -0.05 0.00 10 7 0.00 0.08 0.00 -0.09 -0.09 0.00 -0.27 0.03 0.00 11 7 -0.07 -0.03 0.00 -0.12 -0.25 0.00 -0.11 0.00 0.00 12 7 0.07 -0.04 0.00 0.03 -0.20 0.00 -0.16 0.15 0.00 25 26 27 E' E' A1' Frequencies -- 2639.7002 2639.7006 2649.6322 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5106 4.5106 4.5539 IR Inten -- 283.8237 283.7914 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 2 1 0.00 0.21 0.00 0.00 0.78 0.00 0.00 0.57 0.00 3 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 4 1 0.50 -0.29 0.00 -0.50 0.29 0.00 0.50 -0.29 0.00 5 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 0.68 0.39 0.00 0.18 0.10 0.00 -0.50 -0.29 0.00 7 5 -0.06 -0.04 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 8 5 -0.05 0.03 0.00 0.05 -0.03 0.00 -0.05 0.03 0.00 9 5 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A1' E' E' Frequencies -- 3641.7657 3643.5864 3643.5875 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4142 8.4173 8.4173 IR Inten -- 0.0000 39.7767 39.7657 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 -0.29 0.00 0.68 -0.39 0.00 -0.19 0.11 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.50 -0.29 0.00 0.50 0.29 0.00 0.50 0.29 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.58 0.00 0.00 -0.21 0.00 0.00 0.79 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 11 7 -0.04 0.02 0.00 -0.05 0.03 0.00 0.01 -0.01 0.00 12 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.52773 342.52773 685.05547 X 0.74134 -0.67113 0.00000 Y 0.67113 0.74134 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): 5.26889 5.26889 2.63445 Zero-point vibrational energy 245761.2 (Joules/Mol) 58.73833 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.00 416.01 581.29 755.12 755.12 (Kelvin) 1019.42 1019.48 1051.79 1243.75 1335.32 1335.33 1348.38 1359.17 1359.18 1359.59 1513.66 1554.83 1554.83 1792.08 1890.45 2014.58 2014.60 2147.06 2147.07 3797.94 3797.94 3812.23 5239.68 5242.30 5242.30 Zero-point correction= 0.093605 (Hartree/Particle) Thermal correction to Energy= 0.098819 Thermal correction to Enthalpy= 0.099763 Thermal correction to Gibbs Free Energy= 0.067169 Sum of electronic and zero-point Energies= -242.590976 Sum of electronic and thermal Energies= -242.585763 Sum of electronic and thermal Enthalpies= -242.584818 Sum of electronic and thermal Free Energies= -242.617413 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.010 20.454 68.601 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.233 14.493 7.180 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 Vibration 3 0.769 1.461 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 0.127193D-30 -30.895538 -71.139604 Total V=0 0.144514D+13 12.159909 27.999226 Vib (Bot) 0.262029D-42 -42.581650 -98.047873 Vib (Bot) 1 0.661715D+00 -0.179329 -0.412920 Vib (Bot) 2 0.661691D+00 -0.179345 -0.412956 Vib (Bot) 3 0.439861D+00 -0.356685 -0.821298 Vib (Bot) 4 0.306188D+00 -0.514011 -1.183555 Vib (Bot) 5 0.306187D+00 -0.514013 -1.183560 Vib (V=0) 0.297712D+01 0.473797 1.090958 Vib (V=0) 1 0.132938D+01 0.123648 0.284711 Vib (V=0) 2 0.132936D+01 0.123642 0.284696 Vib (V=0) 3 0.116594D+01 0.066677 0.153528 Vib (V=0) 4 0.108630D+01 0.035951 0.082780 Vib (V=0) 5 0.108630D+01 0.035951 0.082780 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169143D+05 4.228254 9.735914 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002173 -0.000001254 0.000000000 2 1 0.000000000 -0.000006457 0.000000000 3 1 -0.000002173 -0.000001254 0.000000000 4 1 -0.000005592 0.000003229 0.000000000 5 1 0.000000000 0.000002509 0.000000000 6 1 0.000005592 0.000003229 0.000000000 7 5 -0.000014040 -0.000008106 0.000000000 8 5 0.000014040 -0.000008106 0.000000000 9 5 0.000000000 0.000016212 0.000000000 10 7 0.000000000 -0.000006869 0.000000000 11 7 -0.000005949 0.000003435 0.000000000 12 7 0.000005949 0.000003435 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016212 RMS 0.000005462 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 --- 0.00860 0.00860 0.01377 0.02643 0.03931 Eigenvalues --- 0.03931 0.04350 0.04704 0.04705 0.05458 Eigenvalues --- 0.05458 0.08135 0.08135 0.13843 0.16557 Eigenvalues --- 0.16557 0.17010 0.17468 0.22361 0.32860 Eigenvalues --- 0.32861 0.60001 0.60002 0.71511 0.74239 Eigenvalues --- 0.99795 0.99795 1.15153 1.15153 1.15391 Angle between quadratic step and forces= 23.34 degrees. ClnCor: largest displacement from symmetrization is 4.40D-10 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 5. 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 3.95908 0.00000 0.00000 0.00000 0.00000 3.95908 Y1 -2.28578 0.00000 0.00000 0.00000 0.00000 -2.28577 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -5.00010 -0.00001 0.00000 0.00000 0.00000 -5.00010 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.95908 0.00000 0.00000 0.00000 0.00000 -3.95908 Y3 -2.28578 0.00000 0.00000 0.00000 0.00000 -2.28577 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -4.33021 -0.00001 0.00000 0.00000 0.00000 -4.33021 Y4 2.50005 0.00000 0.00000 0.00000 0.00000 2.50005 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 4.57155 0.00000 0.00000 -0.00001 -0.00001 4.57155 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 4.33021 0.00001 0.00000 0.00000 0.00000 4.33021 Y6 2.50005 0.00000 0.00000 0.00000 0.00000 2.50005 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 2.37432 -0.00001 0.00000 -0.00002 -0.00002 2.37429 Y7 1.37081 -0.00001 0.00000 -0.00001 -0.00001 1.37080 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -2.37432 0.00001 0.00000 0.00002 0.00002 -2.37429 Y8 1.37081 -0.00001 0.00000 -0.00001 -0.00001 1.37080 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -2.74162 0.00002 0.00000 0.00003 0.00003 -2.74160 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 2.66350 -0.00001 0.00000 -0.00001 -0.00001 2.66349 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.30666 -0.00001 0.00000 -0.00001 -0.00001 2.30665 Y11 -1.33175 0.00000 0.00000 0.00001 0.00001 -1.33174 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -2.30666 0.00001 0.00000 0.00001 0.00001 -2.30665 Y12 -1.33175 0.00000 0.00000 0.00001 0.00001 -1.33174 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-7.242784D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-140|Freq|RB3LYP|6-31G(d,p)|B3H6N3|ASP216|17 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |Borazine Frequency and MOs||0,1|H,2.0950548261,-1.2095803012,0.|H,0., -2.645937,0.|H,-2.0950548261,-1.2095803012,0.|H,-2.2914488032,1.322968 75,0.|H,0.,2.4191611023,0.|H,2.2914488032,1.32296875,0.|B,1.2564341408 ,0.7254027561,0.|B,-1.2564341408,0.7254027561,0.|B,0.,-1.4508050122,0. |N,0.,1.409464,0.|N,1.2206314854,-0.70473175,0.|N,-1.2206314854,-0.704 73175,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.6845819|RMSD=4. 303e-009|RMSF=5.462e-006|ZeroPoint=0.0936055|Thermal=0.0988193|Dipole= 0.,0.,0.|DipoleDeriv=0.1410473,0.0237045,0.,0.0236608,0.168392,0.,0.,0 .,0.2573998,-0.1306705,0.,0.,0.,-0.3637854,0.,0.,0.,-0.1249213,0.14104 73,-0.0237045,0.,-0.0236608,0.168392,0.,0.,0.,0.2573998,-0.3055249,0.1 009243,0.,0.1009261,-0.1889399,0.,0.,0.,-0.1249303,0.1820695,0.0000106 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T. A. EDISON. Job cpu time: 0 days 0 hours 9 minutes 3.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 14:53:10 2018.