Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6264. 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 11-May-2018 ****************************************** %chk=H:\Chemistry\Year 2\Computational Labs\Inorganic Comp Labs\emck_borazine_fr eq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- Borazine Frequency and MOs -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. -2.64591 0. H 2.29142 1.32295 0. H -2.29142 1.32295 0. B -1.25647 0.72542 0. B 1.25647 0.72542 0. B 0. -1.45084 0. N 0. 1.40941 0. H 0. 2.41911 0. N -1.22058 -0.7047 0. H -2.09501 -1.20955 0. N 1.22058 -0.7047 0. H 2.09501 -1.20955 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 0.000000 -2.645907 0.000000 2 1 0 2.291423 1.322953 0.000000 3 1 0 -2.291423 1.322953 0.000000 4 5 0 -1.256467 0.725421 0.000000 5 5 0 1.256467 0.725421 0.000000 6 5 0 0.000000 -1.450843 0.000000 7 7 0 0.000000 1.409405 0.000000 8 1 0 0.000000 2.419107 0.000000 9 7 0 -1.220581 -0.704703 0.000000 10 1 0 -2.095008 -1.209554 0.000000 11 7 0 1.220581 -0.704703 0.000000 12 1 0 2.095008 -1.209554 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.582845 0.000000 3 H 4.582845 4.582846 0.000000 4 B 3.597855 3.597856 1.195064 0.000000 5 B 3.597855 1.195064 3.597856 2.512934 0.000000 6 B 1.195064 3.597855 3.597855 2.512933 2.512933 7 N 4.055312 2.293053 2.293053 1.430575 1.430575 8 H 5.065014 2.540113 2.540113 2.108858 2.108858 9 N 2.293053 4.055313 2.293053 1.430574 2.860248 10 H 2.540112 5.065014 2.540112 2.108857 3.869950 11 N 2.293053 2.293053 4.055313 2.860248 1.430574 12 H 2.540112 2.540112 5.065014 3.869950 2.108857 6 7 8 9 10 6 B 0.000000 7 N 2.860248 0.000000 8 H 3.869950 1.009702 0.000000 9 N 1.430574 2.441162 3.353805 0.000000 10 H 2.108857 3.353805 4.190017 1.009701 0.000000 11 N 1.430574 2.441162 3.353805 2.441162 3.353805 12 H 2.108857 3.353805 4.190017 3.353805 4.190016 11 12 11 N 0.000000 12 H 1.009701 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 0.000000 -2.645907 0.000000 2 1 0 2.291422 1.322953 0.000000 3 1 0 -2.291422 1.322953 0.000000 4 5 0 -1.256467 0.725422 0.000000 5 5 0 1.256467 0.725422 0.000000 6 5 0 0.000000 -1.450843 0.000000 7 7 0 0.000000 1.409405 0.000000 8 1 0 0.000000 2.419107 0.000000 9 7 0 -1.220581 -0.704703 0.000000 10 1 0 -2.095008 -1.209554 0.000000 11 7 0 1.220581 -0.704703 0.000000 12 1 0 2.095008 -1.209554 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2690164 5.2690164 2.6345082 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 197.7533498757 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33473238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684599172 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33414918. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.44D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 6.36D+00 7.08D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.71D-01 9.54D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.35D-03 1.50D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 2.20D-05 9.87D-04. 14 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.16D-07 6.16D-05. 11 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 2.30D-10 3.18D-06. 2 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 4.34D-13 1.33D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 102 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 -6.74679 -6.74678 Alpha occ. eigenvalues -- -6.74678 -0.88856 -0.83516 -0.83516 -0.55136 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43402 -0.43402 -0.43201 Alpha occ. eigenvalues -- -0.38645 -0.36134 -0.31993 -0.31993 -0.27593 Alpha occ. eigenvalues -- -0.27593 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08952 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12497 0.16898 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28693 0.34564 0.34564 Alpha virt. eigenvalues -- 0.42103 0.45503 0.45503 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50090 0.55309 0.55309 0.63684 0.67021 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79018 0.79018 0.83801 Alpha virt. eigenvalues -- 0.83801 0.87420 0.88029 0.88497 0.88909 Alpha virt. eigenvalues -- 0.88909 1.02088 1.07220 1.07220 1.09348 Alpha virt. eigenvalues -- 1.11084 1.12898 1.20962 1.20962 1.24715 Alpha virt. eigenvalues -- 1.24715 1.30855 1.30855 1.31026 1.42173 Alpha virt. eigenvalues -- 1.42173 1.49851 1.66280 1.74481 1.74481 Alpha virt. eigenvalues -- 1.80270 1.80270 1.84801 1.84801 1.91405 Alpha virt. eigenvalues -- 1.93282 1.93282 1.98907 2.14878 2.14878 Alpha virt. eigenvalues -- 2.29927 2.32508 2.33077 2.33077 2.34723 Alpha virt. eigenvalues -- 2.34723 2.35662 2.37699 2.37699 2.44112 Alpha virt. eigenvalues -- 2.47259 2.49616 2.49616 2.59838 2.59838 Alpha virt. eigenvalues -- 2.71129 2.71129 2.73531 2.90051 2.90051 Alpha virt. eigenvalues -- 2.90137 3.11332 3.14811 3.14811 3.15231 Alpha virt. eigenvalues -- 3.44222 3.44222 3.56574 3.62924 3.62924 Alpha virt. eigenvalues -- 4.02045 4.16627 4.16627 4.31319 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 -6.74679 -6.74678 1 1 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00000 2 2S 0.00000 0.00000 0.00006 0.00410 0.00000 3 3PX 0.00001 0.00000 0.00000 0.00000 -0.00009 4 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00001 0.00000 0.00001 -0.00061 0.00052 7 2S 0.00000 0.00000 0.00006 0.00410 0.00031 8 3PX -0.00001 0.00001 0.00002 0.00001 0.00010 9 3PY -0.00001 0.00000 0.00001 0.00001 0.00011 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00000 0.00001 -0.00061 -0.00052 12 2S 0.00000 0.00000 0.00006 0.00410 -0.00031 13 3PX -0.00001 -0.00001 -0.00002 -0.00001 0.00010 14 3PY 0.00001 0.00000 0.00001 0.00001 -0.00011 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 B 1S 0.00000 0.00000 0.00001 0.57325 0.70198 17 2S 0.00010 0.00006 0.00022 0.03277 0.03997 18 2PX 0.00001 0.00028 0.00025 0.00139 0.00105 19 2PY -0.00028 0.00032 -0.00015 -0.00080 -0.00054 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00041 -0.00024 -0.00054 -0.00460 -0.00844 22 3PX -0.00002 -0.00022 -0.00007 0.00490 -0.00198 23 3PY 0.00022 -0.00023 0.00004 -0.00283 0.00168 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00002 0.00019 0.00011 -0.00456 -0.00672 26 4YY 0.00021 -0.00008 0.00021 -0.00478 -0.00603 27 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 -0.00726 28 4XY 0.00000 0.00013 0.00009 -0.00022 0.00025 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 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 -0.00168 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 6 B 1S 0.00000 0.00000 0.00001 0.57325 0.00000 47 2S 0.00000 -0.00012 0.00022 0.03277 0.00000 48 2PX -0.00048 0.00000 0.00000 0.00000 0.00011 49 2PY 0.00000 -0.00017 0.00029 0.00160 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00048 -0.00054 -0.00460 0.00000 52 3PX 0.00036 0.00000 0.00000 0.00000 0.00094 53 3PY 0.00000 0.00015 -0.00008 0.00566 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00018 0.00025 -0.00489 0.00000 56 4YY 0.00000 -0.00004 0.00007 -0.00446 0.00000 57 4ZZ 0.00000 0.00005 -0.00006 -0.00588 0.00000 58 4XY -0.00023 0.00000 0.00000 0.00000 -0.00044 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 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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-0.00002 -0.00001 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00005 -0.00001 0.00000 0.00000 0.00000 107 3PX -0.00009 -0.00004 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.21647 97 2S 0.07938 0.07784 98 3PX 0.00000 0.00000 0.00093 99 3PY 0.00000 0.00000 0.00000 0.00068 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00004 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00017 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00004 0.00057 0.00000 0.00000 0.00000 107 3PX 0.00010 0.00127 0.00000 0.00000 0.00000 108 3PY 0.00001 0.00006 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 N 1S 2.06025 102 2S -0.02568 0.38288 103 2PX 0.00000 0.00000 0.50632 104 2PY 0.00000 0.00000 0.00000 0.53801 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 106 3S -0.03114 0.30353 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.11307 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.11646 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.22454 110 4XX -0.00074 -0.00332 0.00000 0.00000 0.00000 111 4YY -0.00076 -0.00306 0.00000 0.00000 0.00000 112 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00193 0.02939 0.07212 0.02404 0.00000 117 2S -0.00033 0.00213 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 0.00018 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00275 106 107 108 109 110 106 3S 0.41241 107 3PX 0.00000 0.09578 108 3PY 0.00000 0.00000 0.09663 109 3PZ 0.00000 0.00000 0.00000 0.32850 110 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 111 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 112 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.04686 0.05340 0.01780 0.00000 0.00190 117 2S 0.00344 0.03411 0.01137 0.00000 0.00168 118 3PX 0.00268 -0.00001 0.00071 0.00000 0.00001 119 3PY 0.00089 0.00071 0.00066 0.00000 -0.00003 120 3PZ 0.00000 0.00000 0.00000 0.00334 0.00000 111 112 113 114 115 111 4YY 0.00049 112 4ZZ 0.00010 0.00060 113 4XY 0.00000 0.00000 0.00065 114 4XZ 0.00000 0.00000 0.00000 0.00007 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 116 12 H 1S -0.00076 -0.00103 0.00213 0.00000 0.00000 117 2S -0.00051 -0.00096 0.00029 0.00000 0.00000 118 3PX -0.00007 -0.00007 0.00005 0.00000 0.00000 119 3PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 116 117 118 119 120 116 12 H 1S 0.21647 117 2S 0.07938 0.07784 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 H 1S 0.52871 2 2S 0.55196 3 3PX 0.00042 4 3PY 0.00513 5 3PZ 0.00052 6 2 H 1S 0.52871 7 2S 0.55196 8 3PX 0.00395 9 3PY 0.00160 10 3PZ 0.00052 11 3 H 1S 0.52871 12 2S 0.55196 13 3PX 0.00395 14 3PY 0.00160 15 3PZ 0.00052 16 4 B 1S 1.99177 17 2S 0.54677 18 2PX 0.63447 19 2PY 0.61135 20 2PZ 0.25166 21 3S 0.24548 22 3PX 0.09917 23 3PY 0.05926 24 3PZ 0.16728 25 4XX 0.02597 26 4YY 0.02927 27 4ZZ -0.02133 28 4XY 0.02978 29 4XZ 0.00820 30 4YZ 0.01361 31 5 B 1S 1.99177 32 2S 0.54677 33 2PX 0.63447 34 2PY 0.61135 35 2PZ 0.25166 36 3S 0.24548 37 3PX 0.09917 38 3PY 0.05926 39 3PZ 0.16728 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 6 B 1S 1.99177 47 2S 0.54677 48 2PX 0.59980 49 2PY 0.64602 50 2PZ 0.25166 51 3S 0.24548 52 3PX 0.03931 53 3PY 0.11912 54 3PZ 0.16728 55 4XX 0.02928 56 4YY 0.02268 57 4ZZ -0.02133 58 4XY 0.03307 59 4XZ 0.01632 60 4YZ 0.00550 61 7 N 1S 1.99164 62 2S 0.77181 63 2PX 0.88749 64 2PY 0.80679 65 2PZ 0.86380 66 3S 0.79854 67 3PX 0.33526 68 3PY 0.35000 69 3PZ 0.68624 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 0.20145 78 3PX 0.00600 79 3PY 0.01428 80 3PZ 0.00700 81 9 N 1S 1.99164 82 2S 0.77181 83 2PX 0.82697 84 2PY 0.86731 85 2PZ 0.86380 86 3S 0.79854 87 3PX 0.34631 88 3PY 0.33894 89 3PZ 0.68624 90 4XX -0.00543 91 4YY -0.00505 92 4ZZ -0.01870 93 4XY 0.00683 94 4XZ 0.00070 95 4YZ 0.00099 96 10 H 1S 0.52088 97 2S 0.20145 98 3PX 0.01221 99 3PY 0.00807 100 3PZ 0.00700 101 11 N 1S 1.99164 102 2S 0.77181 103 2PX 0.82697 104 2PY 0.86731 105 2PZ 0.86380 106 3S 0.79854 107 3PX 0.34631 108 3PY 0.33894 109 3PZ 0.68624 110 4XX -0.00543 111 4YY -0.00505 112 4ZZ -0.01870 113 4XY 0.00683 114 4XZ 0.00070 115 4YZ 0.00099 116 12 H 1S 0.52088 117 2S 0.20145 118 3PX 0.01221 119 3PY 0.00807 120 3PZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779607 -0.000098 -0.000098 0.002908 0.002908 0.383123 2 H -0.000098 0.779607 -0.000098 0.002908 0.383123 0.002908 3 H -0.000098 -0.000098 0.779607 0.383123 0.002908 0.002908 4 B 0.002908 0.002908 0.383123 3.477727 -0.009027 -0.009027 5 B 0.002908 0.383123 0.002908 -0.009027 3.477727 -0.009027 6 B 0.383123 0.002908 0.002908 -0.009027 -0.009027 3.477727 7 N -0.000062 -0.037326 -0.037326 0.460206 0.460206 -0.017051 8 H 0.000008 -0.003446 -0.003446 -0.030047 -0.030047 0.000833 9 N -0.037326 -0.000062 -0.037326 0.460206 -0.017051 0.460206 10 H -0.003446 0.000008 -0.003446 -0.030047 0.000833 -0.030047 11 N -0.037326 -0.037326 -0.000062 -0.017051 0.460206 0.460206 12 H -0.003446 -0.003446 0.000008 0.000833 -0.030047 -0.030047 7 8 9 10 11 12 1 H -0.000062 0.000008 -0.037326 -0.003446 -0.037326 -0.003446 2 H -0.037326 -0.003446 -0.000062 0.000008 -0.037326 -0.003446 3 H -0.037326 -0.003446 -0.037326 -0.003446 -0.000062 0.000008 4 B 0.460206 -0.030047 0.460206 -0.030047 -0.017051 0.000833 5 B 0.460206 -0.030047 -0.017051 0.000833 0.460206 -0.030047 6 B -0.017051 0.000833 0.460206 -0.030047 0.460206 -0.030047 7 N 6.334855 0.356209 -0.026635 0.002242 -0.026635 0.002242 8 H 0.356209 0.455276 0.002242 -0.000108 0.002242 -0.000108 9 N -0.026635 0.002242 6.334855 0.356209 -0.026635 0.002242 10 H 0.002242 -0.000108 0.356209 0.455276 0.002242 -0.000108 11 N -0.026635 0.002242 -0.026635 0.002242 6.334855 0.356209 12 H 0.002242 -0.000108 0.002242 -0.000108 0.356209 0.455276 Mulliken charges: 1 1 H -0.086752 2 H -0.086752 3 H -0.086752 4 B 0.307286 5 B 0.307286 6 B 0.307286 7 N -0.470925 8 H 0.250391 9 N -0.470925 10 H 0.250391 11 N -0.470925 12 H 0.250391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B 0.220534 5 B 0.220534 6 B 0.220534 7 N -0.220534 9 N -0.220534 11 N -0.220534 APT charges: 1 1 H -0.206434 2 H -0.206432 3 H -0.206432 4 B 0.837984 5 B 0.837984 6 B 0.838002 7 N -0.820458 8 H 0.188898 9 N -0.820467 10 H 0.188903 11 N -0.820467 12 H 0.188903 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 4 B 0.631553 5 B 0.631553 6 B 0.631569 7 N -0.631560 9 N -0.631564 11 N -0.631564 Electronic spatial extent (au): = 476.2249 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= -33.2450 YY= -33.2450 ZZ= -36.8211 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1920 YY= 1.1920 ZZ= -2.3840 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3948 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3948 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8618 YYYY= -303.8618 ZZZZ= -36.6047 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2873 XXZZ= -61.7515 YYZZ= -61.7515 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977533498757D+02 E-N=-9.595093655415D+02 KE= 2.403806299257D+02 Symmetry A1 KE= 1.512553576675D+02 Symmetry A2 KE= 2.950925353210D+00 Symmetry B1 KE= 8.093719425724D+01 Symmetry B2 KE= 5.237152647784D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315461 21.954825 2 (E')--O -14.315461 21.954825 3 (A1')--O -14.315458 21.954757 4 (A1')--O -6.746791 10.796647 5 (E')--O -6.746783 10.794921 6 (E')--O -6.746783 10.794921 7 (A1')--O -0.888564 1.825039 8 (E')--O -0.835158 1.979273 9 (E')--O -0.835158 1.979273 10 (A1')--O -0.551364 1.276514 11 (E')--O -0.524562 1.473249 12 (E')--O -0.524562 1.473249 13 (E')--O -0.434025 1.481392 14 (E')--O -0.434025 1.481392 15 (A2')--O -0.432012 1.596669 16 (A1')--O -0.386452 0.902794 17 (A2")--O -0.361337 1.143114 18 (E')--O -0.319929 1.188267 19 (E')--O -0.319929 1.188267 20 (E")--O -0.275929 1.475463 21 (E")--O -0.275929 1.475463 22 (E")--V 0.024231 1.052975 23 (E")--V 0.024231 1.052975 24 (A1')--V 0.089522 1.039843 25 (E')--V 0.118249 1.085529 26 (E')--V 0.118249 1.085529 27 (A2")--V 0.124971 1.392355 28 (A1')--V 0.168981 1.091850 29 (E')--V 0.196427 1.111684 30 (E')--V 0.196427 1.111684 31 (A2')--V 0.242527 0.752666 32 (E')--V 0.271832 1.069731 33 (E')--V 0.271832 1.069731 34 (A1')--V 0.286934 1.027050 35 (E')--V 0.345643 1.607756 36 (E')--V 0.345643 1.607756 37 (A2")--V 0.421031 1.588882 38 (E')--V 0.455030 1.253691 39 (E')--V 0.455030 1.253691 40 (E")--V 0.479101 1.517001 41 (E")--V 0.479101 1.517001 42 (A1')--V 0.500899 1.391571 43 (E')--V 0.553085 2.133324 44 (E')--V 0.553085 2.133324 45 (A1')--V 0.636841 3.007917 46 (A2')--V 0.670210 2.914017 47 (E')--V 0.763915 2.072897 48 (E')--V 0.763915 2.072897 49 (E")--V 0.790181 2.857716 50 (E")--V 0.790181 2.857716 51 (E')--V 0.838008 2.552864 52 (E')--V 0.838008 2.552864 53 (A1')--V 0.874202 1.924514 54 (A2")--V 0.880291 2.876471 55 (A1')--V 0.884972 2.849039 56 (E')--V 0.889090 2.602115 57 (E')--V 0.889090 2.602115 58 (A2')--V 1.020881 2.261534 59 (E')--V 1.072198 2.407034 60 (E')--V 1.072198 2.407034 61 (A1")--V 1.093475 2.039209 62 (A1')--V 1.110836 2.632653 63 (A2")--V 1.128982 2.032509 64 (E")--V 1.209621 2.101172 65 (E")--V 1.209621 2.101172 66 (E')--V 1.247147 2.313097 67 (E')--V 1.247147 2.313097 68 (E")--V 1.308552 2.291475 69 (E")--V 1.308552 2.291475 70 (A1')--V 1.310259 2.176825 71 (E')--V 1.421732 2.745477 72 (E')--V 1.421732 2.745477 73 (A1')--V 1.498505 2.514564 74 (A2')--V 1.662796 3.325554 75 (E')--V 1.744813 3.159297 76 (E')--V 1.744813 3.159297 77 (E')--V 1.802699 3.023929 78 (E')--V 1.802699 3.023929 79 (E")--V 1.848007 2.818050 80 (E")--V 1.848007 2.818050 81 (A2")--V 1.914046 2.886482 82 (E')--V 1.932820 3.310673 83 (E')--V 1.932820 3.310673 84 (A1')--V 1.989071 3.270345 85 (E")--V 2.148779 3.311305 86 (E")--V 2.148779 3.311305 87 (A2')--V 2.299266 3.603957 88 (A2")--V 2.325084 3.123986 89 (E')--V 2.330768 3.548072 90 (E')--V 2.330768 3.548072 91 (E")--V 2.347233 3.141120 92 (E")--V 2.347233 3.141120 93 (A1')--V 2.356620 3.796524 94 (E')--V 2.376991 3.711773 95 (E')--V 2.376991 3.711773 96 (A2')--V 2.441119 3.419792 97 (A1")--V 2.472592 3.627531 98 (E')--V 2.496164 3.783891 99 (E')--V 2.496164 3.783891 100 (E")--V 2.598384 3.553965 101 (E")--V 2.598384 3.553965 102 (E')--V 2.711289 4.140663 103 (E')--V 2.711289 4.140663 104 (A2")--V 2.735314 3.729417 105 (E')--V 2.900507 4.501766 106 (E')--V 2.900507 4.501766 107 (A1')--V 2.901367 4.661529 108 (A2')--V 3.113317 4.564234 109 (E')--V 3.148109 4.608827 110 (E')--V 3.148109 4.608827 111 (A1')--V 3.152308 5.005790 112 (E')--V 3.442219 5.692630 113 (E')--V 3.442219 5.692630 114 (A1')--V 3.565738 6.697001 115 (E')--V 3.629241 7.638301 116 (E')--V 3.629241 7.638301 117 (A1')--V 4.020448 7.867941 118 (E')--V 4.166273 9.795345 119 (E')--V 4.166273 9.795345 120 (A1')--V 4.313195 8.870643 Total kinetic energy from orbitals= 2.403806299257D+02 Exact polarizability: 62.443 0.000 62.442 0.000 0.000 27.641 Approx polarizability: 84.819 0.000 84.819 0.000 0.000 40.291 ******************************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) 1.07584 0.00995 2 H 1 S Ryd( 2S) 0.00025 0.73750 3 H 1 px Ryd( 2p) 0.00001 2.39944 4 H 1 py Ryd( 2p) 0.00042 2.96310 5 H 1 pz Ryd( 2p) 0.00001 2.22594 6 H 2 S Val( 1S) 1.07584 0.00995 7 H 2 S Ryd( 2S) 0.00025 0.73750 8 H 2 px Ryd( 2p) 0.00032 2.82218 9 H 2 py Ryd( 2p) 0.00011 2.54035 10 H 2 pz Ryd( 2p) 0.00001 2.22594 11 H 3 S Val( 1S) 1.07584 0.00995 12 H 3 S Ryd( 2S) 0.00025 0.73750 13 H 3 px Ryd( 2p) 0.00032 2.82218 14 H 3 py Ryd( 2p) 0.00011 2.54035 15 H 3 pz Ryd( 2p) 0.00001 2.22594 16 B 4 S Cor( 1S) 1.99917 -6.65181 17 B 4 S Val( 2S) 0.62936 0.07004 18 B 4 S Ryd( 3S) 0.00092 0.77036 19 B 4 S Ryd( 4S) 0.00018 3.14009 20 B 4 px Val( 2p) 0.68985 0.19759 21 B 4 px Ryd( 3p) 0.00365 0.57868 22 B 4 py Val( 2p) 0.54929 0.19362 23 B 4 py Ryd( 3p) 0.00446 0.49238 24 B 4 pz Val( 2p) 0.37018 0.01427 25 B 4 pz Ryd( 3p) 0.00048 0.44321 26 B 4 dxy Ryd( 3d) 0.00150 2.20034 27 B 4 dxz Ryd( 3d) 0.00072 1.52591 28 B 4 dyz Ryd( 3d) 0.00102 1.56182 29 B 4 dx2y2 Ryd( 3d) 0.00177 2.08660 30 B 4 dz2 Ryd( 3d) 0.00050 1.90435 31 B 5 S Cor( 1S) 1.99917 -6.65181 32 B 5 S Val( 2S) 0.62936 0.07004 33 B 5 S Ryd( 3S) 0.00092 0.77036 34 B 5 S Ryd( 4S) 0.00018 3.14009 35 B 5 px Val( 2p) 0.68985 0.19759 36 B 5 px Ryd( 3p) 0.00365 0.57868 37 B 5 py Val( 2p) 0.54929 0.19362 38 B 5 py Ryd( 3p) 0.00446 0.49238 39 B 5 pz Val( 2p) 0.37018 0.01427 40 B 5 pz Ryd( 3p) 0.00048 0.44321 41 B 5 dxy Ryd( 3d) 0.00150 2.20034 42 B 5 dxz Ryd( 3d) 0.00072 1.52591 43 B 5 dyz Ryd( 3d) 0.00102 1.56182 44 B 5 dx2y2 Ryd( 3d) 0.00177 2.08660 45 B 5 dz2 Ryd( 3d) 0.00050 1.90435 46 B 6 S Cor( 1S) 1.99917 -6.65181 47 B 6 S Val( 2S) 0.62936 0.07004 48 B 6 S Ryd( 3S) 0.00092 0.77036 49 B 6 S Ryd( 4S) 0.00018 3.14009 50 B 6 px Val( 2p) 0.47901 0.19164 51 B 6 px Ryd( 3p) 0.00486 0.44923 52 B 6 py Val( 2p) 0.76014 0.19957 53 B 6 py Ryd( 3p) 0.00325 0.62183 54 B 6 pz Val( 2p) 0.37018 0.01427 55 B 6 pz Ryd( 3p) 0.00048 0.44321 56 B 6 dxy Ryd( 3d) 0.00190 2.02973 57 B 6 dxz Ryd( 3d) 0.00118 1.57978 58 B 6 dyz Ryd( 3d) 0.00057 1.50795 59 B 6 dx2y2 Ryd( 3d) 0.00136 2.25721 60 B 6 dz2 Ryd( 3d) 0.00050 1.90435 61 N 7 S Cor( 1S) 1.99943 -14.13060 62 N 7 S Val( 2S) 1.38320 -0.58957 63 N 7 S Ryd( 3S) 0.00034 1.59073 64 N 7 S Ryd( 4S) 0.00002 3.78960 65 N 7 px Val( 2p) 1.60175 -0.28168 66 N 7 px Ryd( 3p) 0.00094 1.15454 67 N 7 py Val( 2p) 1.48620 -0.22334 68 N 7 py Ryd( 3p) 0.00238 1.28105 69 N 7 pz Val( 2p) 1.62702 -0.22314 70 N 7 pz Ryd( 3p) 0.00005 0.82006 71 N 7 dxy Ryd( 3d) 0.00014 2.54172 72 N 7 dxz Ryd( 3d) 0.00004 1.98336 73 N 7 dyz Ryd( 3d) 0.00007 1.94402 74 N 7 dx2y2 Ryd( 3d) 0.00039 2.73162 75 N 7 dz2 Ryd( 3d) 0.00040 2.36147 76 H 8 S Val( 1S) 0.56573 0.16532 77 H 8 S Ryd( 2S) 0.00101 0.62897 78 H 8 px Ryd( 2p) 0.00035 2.51070 79 H 8 py Ryd( 2p) 0.00053 3.09287 80 H 8 pz Ryd( 2p) 0.00039 2.26813 81 N 9 S Cor( 1S) 1.99943 -14.13060 82 N 9 S Val( 2S) 1.38320 -0.58957 83 N 9 S Ryd( 3S) 0.00034 1.59073 84 N 9 S Ryd( 4S) 0.00002 3.78960 85 N 9 px Val( 2p) 1.51509 -0.23793 86 N 9 px Ryd( 3p) 0.00202 1.24942 87 N 9 py Val( 2p) 1.57286 -0.26710 88 N 9 py Ryd( 3p) 0.00130 1.18616 89 N 9 pz Val( 2p) 1.62702 -0.22314 90 N 9 pz Ryd( 3p) 0.00005 0.82006 91 N 9 dxy Ryd( 3d) 0.00033 2.68414 92 N 9 dxz Ryd( 3d) 0.00006 1.95385 93 N 9 dyz Ryd( 3d) 0.00005 1.97353 94 N 9 dx2y2 Ryd( 3d) 0.00021 2.58920 95 N 9 dz2 Ryd( 3d) 0.00040 2.36147 96 H 10 S Val( 1S) 0.56573 0.16532 97 H 10 S Ryd( 2S) 0.00101 0.62897 98 H 10 px Ryd( 2p) 0.00049 2.94733 99 H 10 py Ryd( 2p) 0.00040 2.65625 100 H 10 pz Ryd( 2p) 0.00039 2.26813 101 N 11 S Cor( 1S) 1.99943 -14.13060 102 N 11 S Val( 2S) 1.38320 -0.58957 103 N 11 S Ryd( 3S) 0.00034 1.59073 104 N 11 S Ryd( 4S) 0.00002 3.78960 105 N 11 px Val( 2p) 1.51509 -0.23793 106 N 11 px Ryd( 3p) 0.00202 1.24942 107 N 11 py Val( 2p) 1.57286 -0.26710 108 N 11 py Ryd( 3p) 0.00130 1.18616 109 N 11 pz Val( 2p) 1.62702 -0.22314 110 N 11 pz Ryd( 3p) 0.00005 0.82006 111 N 11 dxy Ryd( 3d) 0.00033 2.68414 112 N 11 dxz Ryd( 3d) 0.00006 1.95385 113 N 11 dyz Ryd( 3d) 0.00005 1.97353 114 N 11 dx2y2 Ryd( 3d) 0.00021 2.58920 115 N 11 dz2 Ryd( 3d) 0.00040 2.36147 116 H 12 S Val( 1S) 0.56573 0.16532 117 H 12 S Ryd( 2S) 0.00101 0.62897 118 H 12 px Ryd( 2p) 0.00049 2.94733 119 H 12 py Ryd( 2p) 0.00040 2.65625 120 H 12 pz Ryd( 2p) 0.00039 2.26813 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07653 0.00000 1.07584 0.00069 1.07653 H 2 -0.07653 0.00000 1.07584 0.00069 1.07653 H 3 -0.07653 0.00000 1.07584 0.00069 1.07653 B 4 0.74693 1.99917 2.23869 0.01521 4.25307 B 5 0.74693 1.99917 2.23869 0.01521 4.25307 B 6 0.74693 1.99917 2.23869 0.01521 4.25307 N 7 -1.10238 1.99943 6.09817 0.00478 8.10238 H 8 0.43199 0.00000 0.56573 0.00228 0.56801 N 9 -1.10238 1.99943 6.09817 0.00478 8.10238 H 10 0.43199 0.00000 0.56573 0.00228 0.56801 N 11 -1.10238 1.99943 6.09817 0.00478 8.10238 H 12 0.43199 0.00000 0.56573 0.00228 0.56801 ======================================================================= * 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 ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 1.08) H 3 1S( 1.08) B 4 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 5 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 6 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) 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 40.69810 1.30190 6 12 0 3 3 3 0.03 2(2) 1.90 40.69810 1.30190 6 12 0 3 3 3 0.03 3(1) 1.80 41.27961 0.72039 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28382 ( 97.613% of 30) ================== ============================ Total Lewis 41.27961 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67713 ( 1.612% of 42) Rydberg non-Lewis 0.04326 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72039 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 6 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 ( 45.97%) 0.6780* B 6 s( 37.47%)p 1.67( 62.46%)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 2. (1.98670) BD ( 1) H 2 - B 5 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 5 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6841 -0.0233 0.3949 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 3. (1.98670) BD ( 1) H 3 - B 4 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 4 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6841 0.0233 0.3949 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 4. (1.98437) BD ( 1) B 4 - N 7 ( 23.53%) 0.4851* B 4 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.7260 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 5. (1.82089) BD ( 2) B 4 - N 7 ( 11.79%) 0.3433* B 4 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 6. (1.98437) BD ( 1) B 4 - N 9 ( 23.53%) 0.4851* B 4 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0224 -0.0360 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0609 -0.0137 0.7813 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 7. (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 0.5588 -0.0174 0.0032 -0.7260 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 8. (1.98437) BD ( 1) B 5 - N 11 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.0224 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 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 10. (1.98437) BD ( 1) B 6 - N 9 ( 23.53%) 0.4851* B 6 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 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 11. (1.82089) BD ( 2) B 6 - N 9 ( 11.79%) 0.3433* B 6 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0477 0.0386 0.0000 0.0000 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0042 0.0019 0.0000 0.0000 12. (1.98437) BD ( 1) B 6 - N 11 ( 23.53%) 0.4851* B 6 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 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 13. (1.98494) BD ( 1) N 7 - H 8 ( 71.92%) 0.8481* N 7 s( 22.82%)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 ( 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( 22.82%)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 ( 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( 22.82%)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 ( 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 4 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 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 18. (1.99917) CR ( 1) B 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00025) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0349 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 1 s( 0.16%)p99.99( 99.84%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00025) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0302 0.0175 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 28. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00025) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0302 0.0175 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.12%)p99.99( 99.88%) 32. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00332) RY*( 1) B 4 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3830 0.0000 0.0000 0.2211 -0.0480 35. (0.00273) RY*( 2) B 4 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 0.0117 0.0000 36. (0.00202) RY*( 3) B 4 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0161 0.0000 0.5074 0.8602 0.0000 0.0000 37. (0.00072) RY*( 4) B 4 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0258 -0.1484 -0.0149 0.0857 0.0000 0.0000 -0.2762 0.0000 0.0000 0.1594 0.0305 38. (0.00042) RY*( 5) B 4 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 39. (0.00021) RY*( 6) B 4 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.43%) 0.0000 -0.0031 0.1351 0.9214 -0.0067 0.1172 0.0039 -0.0676 0.0000 0.0000 0.2926 0.0000 0.0000 -0.1689 0.0136 40. (0.00012) RY*( 7) B 4 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 0.5157 -0.3190 0.0000 0.0000 41. (0.00000) RY*( 8) B 4 s( 26.29%)p 0.57( 15.00%)d 2.23( 58.72%) 42. (0.00000) RY*( 9) B 4 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 43. (0.00001) RY*(10) B 4 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 44. (0.00332) RY*( 1) B 5 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3830 0.0000 0.0000 0.2211 -0.0480 45. (0.00273) RY*( 2) B 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0117 0.0000 46. (0.00202) RY*( 3) B 5 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0161 0.0000 -0.4913 0.8695 0.0000 0.0000 47. (0.00072) RY*( 4) B 5 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0258 0.1484 -0.0149 0.0857 0.0000 0.0000 0.2762 0.0000 0.0000 0.1594 0.0305 48. (0.00042) RY*( 5) B 5 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.0091 -0.0499 -0.0158 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 49. (0.00021) RY*( 6) B 5 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.43%) 0.0000 -0.0031 0.1351 0.9214 0.0067 -0.1172 0.0039 -0.0676 0.0000 0.0000 -0.2926 0.0000 0.0000 -0.1689 0.0136 50. (0.00012) RY*( 7) B 5 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 -0.5341 -0.2871 0.0000 0.0000 51. (0.00000) RY*( 8) B 5 s( 26.29%)p 0.57( 15.00%)d 2.23( 58.72%) 52. (0.00000) RY*( 9) B 5 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 53. (0.00001) RY*(10) B 5 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 54. (0.00332) RY*( 1) B 6 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -0.0480 55. (0.00273) RY*( 2) B 6 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 0.0135 0.0000 0.0000 0.0000 0.0000 56. (0.00202) RY*( 3) B 6 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0161 0.0000 0.9987 -0.0093 0.0000 0.0000 57. (0.00072) RY*( 4) B 6 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 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 58. (0.00042) RY*( 5) B 6 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 59. (0.00021) RY*( 6) B 6 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.43%) 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 0.0136 60. (0.00012) RY*( 7) B 6 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 0.0184 0.6061 0.0000 0.0000 61. (0.00000) RY*( 8) B 6 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 62. (0.00000) RY*( 9) B 6 s( 26.29%)p 0.57( 14.96%)d 2.23( 58.75%) 63. (0.00001) RY*(10) B 6 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 64. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.49%)d 9.49( 6.80%) 0.0000 -0.0249 0.0787 -0.0183 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 -0.0002 65. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 66. (0.00010) RY*( 3) N 7 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8800 0.1927 0.0000 0.0000 0.0051 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3792 -0.2087 67. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 68. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 70. (0.00002) RY*( 7) N 7 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 71. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 72. (0.00001) RY*( 9) N 7 s( 13.23%)p 0.55( 7.21%)d 6.01( 79.56%) 73. (0.00001) RY*(10) N 7 s( 5.32%)p 0.01( 0.04%)d17.78( 94.64%) 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%)p64.96( 98.48%) 78. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.49( 6.80%) 0.0000 -0.0249 0.0787 -0.0183 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2258 0.0000 0.0000 -0.1303 -0.0002 79. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 80. (0.00010) RY*( 3) N 9 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8800 0.1927 -0.0044 -0.0296 -0.0025 -0.0171 0.0000 0.0000 0.3284 0.0000 0.0000 0.1896 -0.2087 81. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 82. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 83. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 84. (0.00002) RY*( 7) N 9 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 85. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 86. (0.00001) RY*( 9) N 9 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 87. (0.00001) RY*(10) N 9 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 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%)p64.96( 98.48%) 92. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.49( 6.80%) 0.0000 -0.0249 0.0787 -0.0183 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2258 0.0000 0.0000 -0.1303 -0.0002 93. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 94. (0.00010) RY*( 3) N 11 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8800 0.1927 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3284 0.0000 0.0000 0.1896 -0.2087 95. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 96. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 97. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 98. (0.00002) RY*( 7) N 11 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 99. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 100. (0.00001) RY*( 9) N 11 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 101. (0.00001) RY*(10) N 11 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 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%)p64.96( 98.48%) 106. (0.00614) BD*( 1) H 1 - B 6 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 0.0000 ( 54.03%) -0.7351* B 6 s( 37.47%)p 1.67( 62.46%)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 107. (0.00614) BD*( 1) H 2 - B 5 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 5 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6841 0.0233 -0.3949 0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 108. (0.00614) BD*( 1) H 3 - B 4 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 4 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6841 -0.0233 -0.3949 0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 0.0098 109. (0.01540) BD*( 1) B 4 - N 7 ( 76.47%) 0.8745* B 4 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.7260 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 23.53%) -0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 110. (0.17643) BD*( 2) B 4 - N 7 ( 88.21%) 0.9392* B 4 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 111. (0.01540) BD*( 1) B 4 - N 9 ( 76.47%) 0.8745* B 4 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0224 -0.0360 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 23.53%) -0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0609 -0.0137 0.7813 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 112. (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 0.5588 -0.0174 0.0032 -0.7260 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 23.53%) -0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 113. (0.01540) BD*( 1) B 5 - N 11 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.0224 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 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 115. (0.01540) BD*( 1) B 6 - N 9 ( 76.47%) 0.8745* B 6 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 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 23.53%) -0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 116. (0.17643) BD*( 2) B 6 - N 9 ( 88.21%) 0.9392* B 6 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0477 0.0386 0.0000 0.0000 ( 11.79%) -0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0042 0.0019 0.0000 0.0000 117. (0.01540) BD*( 1) B 6 - N 11 ( 76.47%) 0.8745* B 6 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 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 118. (0.01234) BD*( 1) N 7 - H 8 ( 28.08%) 0.5299* N 7 s( 22.82%)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 ( 71.92%) -0.8481* H 8 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 0.0295 0.0000 119. (0.01234) BD*( 1) N 9 - H 10 ( 28.08%) 0.5299* N 9 s( 22.82%)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 ( 71.92%) -0.8481* H 10 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0256 0.0148 0.0000 120. (0.01234) BD*( 1) N 11 - H 12 ( 28.08%) 0.5299* N 11 s( 22.82%)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 ( 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 ======================================================================================== 4. BD ( 1) B 4 - N 7 90.0 28.6 90.0 30.9 2.3 90.0 204.5 4.1 5. BD ( 2) B 4 - N 7 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 1) B 4 - N 9 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 7. BD ( 1) B 5 - N 7 90.0 151.4 90.0 149.1 2.3 90.0 335.5 4.1 8. BD ( 1) B 5 - N 11 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 9. BD ( 2) B 5 - N 11 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 6 - N 9 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 11. BD ( 2) B 6 - N 9 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 6 - N 11 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 110. BD*( 2) B 4 - N 7 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 114. BD*( 2) B 5 - N 11 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 6 - N 9 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 6 / 78. RY*( 1) N 9 0.70 1.88 0.032 1. BD ( 1) H 1 - B 6 / 92. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) H 1 - B 6 /111. BD*( 1) B 4 - N 9 3.38 0.91 0.050 1. BD ( 1) H 1 - B 6 /113. BD*( 1) B 5 - N 11 3.38 0.91 0.050 2. BD ( 1) H 2 - B 5 / 64. RY*( 1) N 7 0.70 1.88 0.032 2. BD ( 1) H 2 - B 5 / 92. RY*( 1) N 11 0.70 1.88 0.032 2. BD ( 1) H 2 - B 5 /109. BD*( 1) B 4 - N 7 3.38 0.91 0.050 2. BD ( 1) H 2 - B 5 /117. BD*( 1) B 6 - N 11 3.38 0.91 0.050 3. BD ( 1) H 3 - B 4 / 64. RY*( 1) N 7 0.70 1.88 0.032 3. BD ( 1) H 3 - B 4 / 78. RY*( 1) N 9 0.70 1.88 0.032 3. BD ( 1) H 3 - B 4 /112. BD*( 1) B 5 - N 7 3.38 0.91 0.050 3. BD ( 1) H 3 - B 4 /115. BD*( 1) B 6 - N 9 3.38 0.91 0.050 4. BD ( 1) B 4 - N 7 / 45. RY*( 2) B 5 1.29 1.11 0.034 4. BD ( 1) B 4 - N 7 /107. BD*( 1) H 2 - B 5 1.52 1.20 0.038 4. BD ( 1) B 4 - N 7 /112. BD*( 1) B 5 - N 7 5.01 1.19 0.069 4. BD ( 1) B 4 - N 7 /113. BD*( 1) B 5 - N 11 0.63 1.19 0.025 4. BD ( 1) B 4 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 4. BD ( 1) B 4 - N 7 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 5. BD ( 2) B 4 - N 7 / 46. RY*( 3) B 5 0.95 1.85 0.039 5. BD ( 2) B 4 - N 7 / 50. RY*( 7) B 5 1.18 1.08 0.033 5. BD ( 2) B 4 - N 7 / 75. RY*( 2) H 8 0.74 2.54 0.040 5. BD ( 2) B 4 - N 7 /110. BD*( 2) B 4 - N 7 0.72 0.33 0.014 5. BD ( 2) B 4 - N 7 /114. BD*( 2) B 5 - N 11 37.57 0.33 0.100 6. BD ( 1) B 4 - N 9 / 55. RY*( 2) B 6 1.29 1.11 0.034 6. BD ( 1) B 4 - N 9 /106. BD*( 1) H 1 - B 6 1.52 1.20 0.038 6. BD ( 1) B 4 - N 9 /115. BD*( 1) B 6 - N 9 5.01 1.19 0.069 6. BD ( 1) B 4 - N 9 /117. BD*( 1) B 6 - N 11 0.63 1.19 0.025 6. BD ( 1) B 4 - N 9 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 6. BD ( 1) B 4 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 7. BD ( 1) B 5 - N 7 / 35. RY*( 2) B 4 1.29 1.11 0.034 7. BD ( 1) B 5 - N 7 /108. BD*( 1) H 3 - B 4 1.52 1.20 0.038 7. BD ( 1) B 5 - N 7 /109. BD*( 1) B 4 - N 7 5.01 1.19 0.069 7. BD ( 1) B 5 - N 7 /111. BD*( 1) B 4 - N 9 0.63 1.19 0.025 7. BD ( 1) B 5 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 7. BD ( 1) B 5 - N 7 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 8. BD ( 1) B 5 - N 11 / 55. RY*( 2) B 6 1.29 1.11 0.034 8. BD ( 1) B 5 - N 11 /106. BD*( 1) H 1 - B 6 1.52 1.20 0.038 8. BD ( 1) B 5 - N 11 /115. BD*( 1) B 6 - N 9 0.63 1.19 0.025 8. BD ( 1) B 5 - N 11 /117. BD*( 1) B 6 - N 11 5.01 1.19 0.069 8. BD ( 1) B 5 - N 11 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 8. BD ( 1) B 5 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 9. BD ( 2) B 5 - N 11 / 56. RY*( 3) B 6 0.95 1.85 0.039 9. BD ( 2) B 5 - N 11 / 60. RY*( 7) B 6 1.18 1.08 0.033 9. BD ( 2) B 5 - N 11 /103. RY*( 2) H 12 0.74 2.54 0.040 9. BD ( 2) B 5 - N 11 /114. BD*( 2) B 5 - N 11 0.72 0.33 0.014 9. BD ( 2) B 5 - N 11 /116. BD*( 2) B 6 - N 9 37.57 0.33 0.100 10. BD ( 1) B 6 - N 9 / 35. RY*( 2) B 4 1.29 1.11 0.034 10. BD ( 1) B 6 - N 9 /108. BD*( 1) H 3 - B 4 1.52 1.20 0.038 10. BD ( 1) B 6 - N 9 /109. BD*( 1) B 4 - N 7 0.63 1.19 0.025 10. BD ( 1) B 6 - N 9 /111. BD*( 1) B 4 - N 9 5.01 1.19 0.069 10. BD ( 1) B 6 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 10. BD ( 1) B 6 - N 9 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 11. BD ( 2) B 6 - N 9 / 36. RY*( 3) B 4 0.95 1.85 0.039 11. BD ( 2) B 6 - N 9 / 40. RY*( 7) B 4 1.18 1.08 0.033 11. BD ( 2) B 6 - N 9 / 89. RY*( 2) H 10 0.74 2.54 0.040 11. BD ( 2) B 6 - N 9 /110. BD*( 2) B 4 - N 7 37.57 0.33 0.100 11. BD ( 2) B 6 - N 9 /116. BD*( 2) B 6 - N 9 0.72 0.33 0.014 12. BD ( 1) B 6 - N 11 / 45. RY*( 2) B 5 1.29 1.11 0.034 12. BD ( 1) B 6 - N 11 /107. BD*( 1) H 2 - B 5 1.52 1.20 0.038 12. BD ( 1) B 6 - N 11 /112. BD*( 1) B 5 - N 7 0.63 1.19 0.025 12. BD ( 1) B 6 - N 11 /113. BD*( 1) B 5 - N 11 5.01 1.19 0.069 12. BD ( 1) B 6 - N 11 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 12. BD ( 1) B 6 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 13. BD ( 1) N 7 - H 8 / 34. RY*( 1) B 4 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 / 44. RY*( 1) B 5 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 /109. BD*( 1) B 4 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /111. BD*( 1) B 4 - N 9 1.83 1.12 0.040 13. BD ( 1) N 7 - H 8 /112. BD*( 1) B 5 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /113. BD*( 1) B 5 - N 11 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 / 34. RY*( 1) B 4 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 / 54. RY*( 1) B 6 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 /109. BD*( 1) B 4 - N 7 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 /111. BD*( 1) B 4 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /115. BD*( 1) B 6 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /117. BD*( 1) B 6 - N 11 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 / 44. RY*( 1) B 5 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 / 54. RY*( 1) B 6 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 /112. BD*( 1) B 5 - N 7 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /113. BD*( 1) B 5 - N 11 1.12 1.12 0.032 15. BD ( 1) N 11 - H 12 /115. BD*( 1) B 6 - N 9 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /117. BD*( 1) B 6 - N 11 1.12 1.12 0.032 16. CR ( 1) B 4 /112. BD*( 1) B 5 - N 7 2.03 7.16 0.108 16. CR ( 1) B 4 /115. BD*( 1) B 6 - N 9 2.03 7.16 0.108 16. CR ( 1) B 4 /118. BD*( 1) N 7 - H 8 0.95 7.14 0.074 16. CR ( 1) B 4 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 17. CR ( 1) B 5 /109. BD*( 1) B 4 - N 7 2.03 7.16 0.108 17. CR ( 1) B 5 /117. BD*( 1) B 6 - N 11 2.03 7.16 0.108 17. CR ( 1) B 5 /118. BD*( 1) N 7 - H 8 0.95 7.14 0.074 17. CR ( 1) B 5 /120. BD*( 1) N 11 - H 12 0.95 7.14 0.074 18. CR ( 1) B 6 /111. BD*( 1) B 4 - N 9 2.03 7.16 0.108 18. CR ( 1) B 6 /113. BD*( 1) B 5 - N 11 2.03 7.16 0.108 18. CR ( 1) B 6 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 18. CR ( 1) B 6 /120. BD*( 1) N 11 - H 12 0.95 7.14 0.074 19. CR ( 1) N 7 / 35. RY*( 2) B 4 1.82 14.56 0.145 19. CR ( 1) N 7 / 45. RY*( 2) B 5 1.82 14.56 0.145 19. CR ( 1) N 7 /109. BD*( 1) B 4 - N 7 0.75 14.64 0.094 19. CR ( 1) N 7 /112. BD*( 1) B 5 - N 7 0.75 14.64 0.094 20. CR ( 1) N 9 / 35. RY*( 2) B 4 1.82 14.56 0.145 20. CR ( 1) N 9 / 55. RY*( 2) B 6 1.82 14.56 0.145 20. CR ( 1) N 9 /111. BD*( 1) B 4 - N 9 0.75 14.64 0.094 20. CR ( 1) N 9 /115. BD*( 1) B 6 - N 9 0.75 14.64 0.094 21. CR ( 1) N 11 / 45. RY*( 2) B 5 1.82 14.56 0.145 21. CR ( 1) N 11 / 55. RY*( 2) B 6 1.82 14.56 0.145 21. CR ( 1) N 11 /113. BD*( 1) B 5 - N 11 0.75 14.64 0.094 21. CR ( 1) N 11 /117. BD*( 1) B 6 - N 11 0.75 14.64 0.094 110. BD*( 2) B 4 - N 7 / 36. RY*( 3) B 4 0.52 1.51 0.084 110. BD*( 2) B 4 - N 7 / 40. RY*( 7) B 4 1.60 0.75 0.104 114. BD*( 2) B 5 - N 11 / 46. RY*( 3) B 5 0.52 1.51 0.084 114. BD*( 2) B 5 - N 11 / 50. RY*( 7) B 5 1.60 0.75 0.104 116. BD*( 2) B 6 - N 9 / 56. RY*( 3) B 6 0.52 1.51 0.084 116. BD*( 2) B 6 - N 9 / 60. RY*( 7) B 6 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 - B 6 1.98670 -0.40389 111(v),113(v),78(v),92(v) 2. BD ( 1) H 2 - B 5 1.98670 -0.40389 109(v),117(v),64(v),92(v) 3. BD ( 1) H 3 - B 4 1.98670 -0.40389 112(v),115(v),64(v),78(v) 4. BD ( 1) B 4 - N 7 1.98437 -0.68876 112(g),119(v),118(g),107(v) 45(v),113(v) 5. BD ( 2) B 4 - N 7 1.82089 -0.27141 114(v),50(v),46(v),75(v) 110(g) 6. BD ( 1) B 4 - N 9 1.98437 -0.68876 115(g),118(v),119(g),106(v) 55(v),117(v) 7. BD ( 1) B 5 - N 7 1.98437 -0.68876 109(g),120(v),118(g),108(v) 35(v),111(v) 8. BD ( 1) B 5 - N 11 1.98437 -0.68876 117(g),118(v),120(g),106(v) 55(v),115(v) 9. BD ( 2) B 5 - N 11 1.82089 -0.27141 116(v),60(v),56(v),103(v) 114(g) 10. BD ( 1) B 6 - N 9 1.98437 -0.68876 111(g),120(v),119(g),108(v) 35(v),109(v) 11. BD ( 2) B 6 - N 9 1.82089 -0.27141 110(v),40(v),36(v),89(v) 116(g) 12. BD ( 1) B 6 - N 11 1.98437 -0.68876 113(g),119(v),120(g),107(v) 45(v),112(v) 13. BD ( 1) N 7 - H 8 1.98494 -0.61483 111(v),113(v),109(g),112(g) 34(v),44(v) 14. BD ( 1) N 9 - H 10 1.98494 -0.61483 109(v),117(v),111(g),115(g) 34(v),54(v) 15. BD ( 1) N 11 - H 12 1.98494 -0.61483 112(v),115(v),113(g),117(g) 44(v),54(v) 16. CR ( 1) B 4 1.99917 -6.65244 112(v),115(v),118(v),119(v) 17. CR ( 1) B 5 1.99917 -6.65244 109(v),117(v),118(v),120(v) 18. CR ( 1) B 6 1.99917 -6.65244 111(v),113(v),119(v),120(v) 19. CR ( 1) N 7 1.99943 -14.13093 35(v),45(v),109(g),112(g) 20. CR ( 1) N 9 1.99943 -14.13093 35(v),55(v),111(g),115(g) 21. CR ( 1) N 11 1.99943 -14.13093 45(v),55(v),113(g),117(g) 22. RY*( 1) H 1 0.00025 0.73516 23. RY*( 2) H 1 0.00001 2.39944 24. RY*( 3) H 1 0.00001 2.96275 25. RY*( 4) H 1 0.00001 2.22594 26. RY*( 1) H 2 0.00025 0.73516 27. RY*( 2) H 2 0.00001 2.82201 28. RY*( 3) H 2 0.00001 2.54018 29. RY*( 4) H 2 0.00001 2.22594 30. RY*( 1) H 3 0.00025 0.73516 31. RY*( 2) H 3 0.00001 2.82201 32. RY*( 3) H 3 0.00001 2.54018 33. RY*( 4) H 3 0.00001 2.22594 34. RY*( 1) B 4 0.00332 0.91857 35. RY*( 2) B 4 0.00273 0.42622 36. RY*( 3) B 4 0.00202 1.57578 37. RY*( 4) B 4 0.00072 0.92314 38. RY*( 5) B 4 0.00042 2.00903 39. RY*( 6) B 4 0.00021 2.78018 40. RY*( 7) B 4 0.00012 0.81064 41. RY*( 8) B 4 0.00000 2.16632 42. RY*( 9) B 4 0.00000 1.14395 43. RY*( 10) B 4 0.00001 1.89134 44. RY*( 1) B 5 0.00332 0.91857 45. RY*( 2) B 5 0.00273 0.42622 46. RY*( 3) B 5 0.00202 1.57578 47. RY*( 4) B 5 0.00072 0.92314 48. RY*( 5) B 5 0.00042 2.00903 49. RY*( 6) B 5 0.00021 2.78018 50. RY*( 7) B 5 0.00012 0.81064 51. RY*( 8) B 5 0.00000 2.16632 52. RY*( 9) B 5 0.00000 1.14395 53. RY*( 10) B 5 0.00001 1.89134 54. RY*( 1) B 6 0.00332 0.91857 55. RY*( 2) B 6 0.00273 0.42622 56. RY*( 3) B 6 0.00202 1.57578 57. RY*( 4) B 6 0.00072 0.92314 58. RY*( 5) B 6 0.00042 2.00903 59. RY*( 6) B 6 0.00021 2.78018 60. RY*( 7) B 6 0.00012 0.81064 61. RY*( 8) B 6 0.00000 1.14395 62. RY*( 9) B 6 0.00000 2.16867 63. RY*( 10) B 6 0.00001 1.88898 64. RY*( 1) N 7 0.00156 1.47223 65. RY*( 2) N 7 0.00095 1.19039 66. RY*( 3) N 7 0.00010 2.12683 67. RY*( 4) N 7 0.00009 1.25286 68. RY*( 5) N 7 0.00004 1.98332 69. RY*( 6) N 7 0.00003 2.50509 70. RY*( 7) N 7 0.00002 3.43828 71. RY*( 8) N 7 0.00000 1.51116 72. RY*( 9) N 7 0.00001 2.49544 73. RY*( 10) N 7 0.00001 2.22093 74. RY*( 1) H 8 0.00102 0.69906 75. RY*( 2) H 8 0.00039 2.26813 76. RY*( 3) H 8 0.00035 2.51070 77. RY*( 4) H 8 0.00001 3.01252 78. RY*( 1) N 9 0.00156 1.47223 79. RY*( 2) N 9 0.00095 1.19039 80. RY*( 3) N 9 0.00010 2.12683 81. RY*( 4) N 9 0.00009 1.25286 82. RY*( 5) N 9 0.00004 1.98332 83. RY*( 6) N 9 0.00003 2.50509 84. RY*( 7) N 9 0.00002 3.44174 85. RY*( 8) N 9 0.00000 1.51116 86. RY*( 9) N 9 0.00001 2.49077 87. RY*( 10) N 9 0.00001 2.22214 88. RY*( 1) H 10 0.00102 0.69906 89. RY*( 2) H 10 0.00039 2.26813 90. RY*( 3) H 10 0.00035 2.51070 91. RY*( 4) H 10 0.00001 3.01252 92. RY*( 1) N 11 0.00156 1.47223 93. RY*( 2) N 11 0.00095 1.19039 94. RY*( 3) N 11 0.00010 2.12683 95. RY*( 4) N 11 0.00009 1.25286 96. RY*( 5) N 11 0.00004 1.98332 97. RY*( 6) N 11 0.00003 2.50509 98. RY*( 7) N 11 0.00002 3.44174 99. RY*( 8) N 11 0.00000 1.51116 100. RY*( 9) N 11 0.00001 2.49077 101. RY*( 10) N 11 0.00001 2.22214 102. RY*( 1) H 12 0.00102 0.69906 103. RY*( 2) H 12 0.00039 2.26813 104. RY*( 3) H 12 0.00035 2.51070 105. RY*( 4) H 12 0.00001 3.01252 106. BD*( 1) H 1 - B 6 0.00614 0.50957 107. BD*( 1) H 2 - B 5 0.00614 0.50957 108. BD*( 1) H 3 - B 4 0.00614 0.50957 109. BD*( 1) B 4 - N 7 0.01540 0.50530 110. BD*( 2) B 4 - N 7 0.17643 0.06324 114(v),116(v),40(g),36(g) 111. BD*( 1) B 4 - N 9 0.01540 0.50530 112. BD*( 1) B 5 - N 7 0.01540 0.50530 113. BD*( 1) B 5 - N 11 0.01540 0.50530 114. BD*( 2) B 5 - N 11 0.17643 0.06324 116(v),110(v),50(g),46(g) 115. BD*( 1) B 6 - N 9 0.01540 0.50530 116. BD*( 2) B 6 - N 9 0.17643 0.06324 114(v),110(v),60(g),56(g) 117. BD*( 1) B 6 - N 11 0.01540 0.50530 118. BD*( 1) N 7 - H 8 0.01234 0.49145 119. BD*( 1) N 9 - H 10 0.01234 0.49145 120. BD*( 1) N 11 - H 12 0.01234 0.49145 ------------------------------- Total Lewis 41.27961 ( 98.2848%) Valence non-Lewis 0.67713 ( 1.6122%) 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 --- -5.3732 -5.3575 -5.1081 -0.0036 0.0013 0.0113 Low frequencies --- 289.6801 289.6807 404.4817 Diagonal vibrational polarizability: 7.3594225 7.3592703 14.1224806 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 -- 289.6801 289.6807 404.4817 Red. masses -- 2.9258 2.9258 1.9263 Frc consts -- 0.1447 0.1447 0.1857 IR Inten -- 0.0000 0.0000 23.5869 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 0.53 2 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 0.53 3 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 0.53 4 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 0.10 5 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.10 6 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.10 7 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 -0.13 8 1 0.00 0.00 -0.07 0.00 0.00 0.26 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 0.24 0.00 0.00 -0.06 0.00 0.00 -0.13 12 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 0.16 4 5 6 E' E' E" Frequencies -- 525.0907 525.0932 710.1736 Red. masses -- 6.4514 6.4514 1.1572 Frc consts -- 1.0480 1.0480 0.3439 IR Inten -- 0.6319 0.6321 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.34 0.00 0.24 -0.09 0.00 0.00 0.00 0.03 2 1 0.13 0.28 0.00 0.31 -0.03 0.00 0.00 0.00 0.09 3 1 0.04 0.26 0.00 0.33 -0.12 0.00 0.00 0.00 -0.13 4 5 -0.14 -0.06 0.00 0.28 -0.20 0.00 0.00 0.00 0.05 5 5 0.27 0.05 0.00 0.17 0.21 0.00 0.00 0.00 -0.04 6 5 -0.03 0.35 0.00 -0.13 -0.09 0.00 0.00 0.00 -0.01 7 7 0.05 -0.35 0.00 0.17 0.09 0.00 0.00 0.00 0.02 8 1 -0.05 -0.35 0.00 -0.17 0.09 0.00 0.00 0.00 -0.21 9 7 -0.29 -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 -0.07 12 1 -0.01 -0.20 0.00 -0.32 0.13 0.00 0.00 0.00 0.77 7 8 9 E" A2" A1' Frequencies -- 710.1739 732.3487 864.5723 Red. masses -- 1.1572 1.2617 7.4073 Frc consts -- 0.3439 0.3987 3.2622 IR Inten -- 0.0000 60.0162 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.13 0.00 0.00 0.08 0.00 -0.02 0.00 2 1 0.00 0.00 -0.09 0.00 0.00 0.08 0.02 0.01 0.00 3 1 0.00 0.00 -0.03 0.00 0.00 0.08 -0.02 0.01 0.00 4 5 0.00 0.00 0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 5 5 0.00 0.00 0.04 0.00 0.00 -0.09 0.01 0.00 0.00 6 5 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 7 7 0.00 0.00 0.07 0.00 0.00 0.02 0.00 0.41 0.00 8 1 0.00 0.00 -0.77 0.00 0.00 0.56 0.00 0.41 0.00 9 7 0.00 0.00 -0.05 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 -0.02 0.00 0.00 0.02 0.35 -0.20 0.00 12 1 0.00 0.00 0.21 0.00 0.00 0.56 0.36 -0.21 0.00 10 11 12 E" E" A2" Frequencies -- 927.8114 927.8119 937.1250 Red. masses -- 1.4797 1.4797 1.4556 Frc consts -- 0.7505 0.7505 0.7531 IR Inten -- 0.0000 0.0000 235.9824 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.75 0.00 0.00 -0.20 0.00 0.00 -0.49 2 1 0.00 0.00 -0.55 0.00 0.00 -0.55 0.00 0.00 -0.49 3 1 0.00 0.00 -0.20 0.00 0.00 0.75 0.00 0.00 -0.49 4 5 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 0.10 5 5 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.10 6 5 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 0.10 7 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.06 8 1 0.00 0.00 0.18 0.00 0.00 -0.05 0.00 0.00 0.28 9 7 0.00 0.00 0.04 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 0.28 11 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.06 12 1 0.00 0.00 -0.05 0.00 0.00 0.18 0.00 0.00 0.28 13 14 15 ?A ?A ?A Frequencies -- 944.7072 944.7099 945.0648 Red. masses -- 1.6462 1.6462 5.7227 Frc consts -- 0.8656 0.8656 3.0114 IR Inten -- 0.0040 0.0040 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.13 0.00 0.68 0.03 0.00 0.00 0.42 0.00 2 1 -0.33 0.38 0.00 0.16 -0.48 0.00 -0.36 -0.22 0.00 3 1 0.37 0.57 0.00 -0.02 0.23 0.00 0.36 -0.21 0.00 4 5 0.08 0.07 0.00 -0.10 0.09 0.00 0.34 -0.20 0.00 5 5 -0.12 0.02 0.00 -0.04 -0.11 0.00 -0.34 -0.20 0.00 6 5 0.03 -0.13 0.00 0.11 0.03 0.00 0.00 0.40 0.00 7 7 0.01 -0.09 0.00 0.05 0.02 0.00 0.00 0.01 0.00 8 1 0.08 -0.09 0.00 0.31 0.02 0.00 0.00 -0.01 0.00 9 7 -0.07 0.00 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 10 1 -0.17 0.16 0.00 0.06 -0.23 0.00 0.01 0.00 0.00 11 7 0.04 0.03 0.00 -0.07 0.05 0.00 0.01 0.00 0.00 12 1 0.18 0.26 0.00 -0.04 0.12 0.00 -0.01 0.00 0.00 16 17 18 A2' E' E' Frequencies -- 1052.0112 1080.7713 1080.7715 Red. masses -- 1.0305 1.2592 1.2592 Frc consts -- 0.6720 0.8666 0.8666 IR Inten -- 0.0000 0.2054 0.2054 Atom AN X Y Z X Y Z X Y Z 1 1 0.49 0.00 0.00 -0.13 -0.05 0.00 -0.50 0.01 0.00 2 1 -0.25 0.43 0.00 0.15 -0.34 0.00 -0.21 0.30 0.00 3 1 -0.25 -0.43 0.00 -0.24 -0.44 0.00 -0.11 -0.09 0.00 4 5 0.00 0.01 0.00 0.00 -0.03 0.00 -0.05 0.02 0.00 5 5 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.04 0.00 0.00 6 5 -0.01 0.00 0.00 -0.01 -0.05 0.00 -0.02 0.01 0.00 7 7 0.02 0.00 0.00 0.02 -0.03 0.00 0.09 0.01 0.00 8 1 0.30 0.00 0.00 0.16 -0.04 0.00 0.60 0.01 0.00 9 7 -0.01 0.02 0.00 -0.06 0.05 0.00 0.01 -0.07 0.00 10 1 -0.15 0.26 0.00 -0.24 0.36 0.00 0.20 -0.39 0.00 11 7 -0.01 -0.02 0.00 0.05 0.07 0.00 -0.02 0.04 0.00 12 1 -0.15 -0.26 0.00 0.31 0.51 0.00 0.05 0.16 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.7619 1314.0981 1400.3025 Red. masses -- 4.2975 1.4735 1.9473 Frc consts -- 3.9294 1.4992 2.2497 IR Inten -- 0.0000 0.0000 10.7005 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.00 0.00 0.24 0.00 0.00 0.12 0.10 0.00 2 1 0.14 -0.25 0.00 -0.12 0.21 0.00 -0.10 0.32 0.00 3 1 0.14 0.25 0.00 -0.12 -0.21 0.00 0.20 0.40 0.00 4 5 -0.14 -0.25 0.00 -0.01 -0.01 0.00 -0.11 -0.16 0.00 5 5 -0.14 0.25 0.00 -0.01 0.01 0.00 0.12 -0.10 0.00 6 5 0.29 0.00 0.00 0.02 0.00 0.00 -0.05 0.07 0.00 7 7 0.15 0.00 0.00 0.11 0.00 0.00 -0.02 0.08 0.00 8 1 0.39 0.00 0.00 -0.51 0.00 0.00 0.16 0.09 0.00 9 7 -0.07 0.13 0.00 -0.05 0.09 0.00 0.08 -0.02 0.00 10 1 -0.19 0.33 0.00 0.26 -0.44 0.00 -0.16 0.41 0.00 11 7 -0.07 -0.13 0.00 -0.05 -0.09 0.00 -0.05 -0.05 0.00 12 1 -0.19 -0.33 0.00 0.26 0.44 0.00 0.27 0.52 0.00 22 23 24 E' E' E' Frequencies -- 1400.3047 1492.4936 1492.4941 Red. masses -- 1.9473 4.2398 4.2398 Frc consts -- 2.2497 5.5644 5.5644 IR Inten -- 10.7046 494.1814 494.1758 Atom AN X Y Z X Y Z X Y Z 1 1 -0.45 0.03 0.00 -0.24 -0.05 0.00 -0.06 0.19 0.00 2 1 -0.23 0.25 0.00 0.03 0.22 0.00 0.21 -0.08 0.00 3 1 -0.15 -0.05 0.00 0.13 -0.15 0.00 -0.16 -0.18 0.00 4 5 -0.04 0.08 0.00 0.18 -0.02 0.00 0.09 0.24 0.00 5 5 0.03 -0.15 0.00 0.20 -0.10 0.00 0.01 0.22 0.00 6 5 0.20 0.02 0.00 0.26 -0.04 0.00 0.07 0.17 0.00 7 7 0.07 0.02 0.00 -0.27 0.02 0.00 -0.07 -0.09 0.00 8 1 -0.59 0.02 0.00 0.59 0.02 0.00 0.16 -0.09 0.00 9 7 -0.02 -0.07 0.00 -0.16 0.14 0.00 0.04 -0.21 0.00 10 1 -0.27 0.34 0.00 0.16 -0.40 0.00 -0.27 0.34 0.00 11 7 -0.06 0.06 0.00 -0.12 -0.02 0.00 -0.12 -0.25 0.00 12 1 -0.15 -0.09 0.00 0.00 0.18 0.00 0.31 0.50 0.00 25 26 27 E' E' A1' Frequencies -- 2640.3758 2640.3762 2650.2977 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5130 4.5130 4.5562 IR Inten -- 283.7047 283.7040 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.78 0.00 0.00 -0.21 0.00 0.00 0.57 0.00 2 1 0.50 0.29 0.00 0.50 0.29 0.00 -0.50 -0.29 0.00 3 1 -0.18 0.10 0.00 0.68 -0.39 0.00 0.50 -0.29 0.00 4 5 0.02 -0.01 0.00 -0.06 0.04 0.00 -0.05 0.03 0.00 5 5 -0.05 -0.03 0.00 -0.05 -0.03 0.00 0.05 0.03 0.00 6 5 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 -0.01 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 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 28 29 30 A1' E' E' Frequencies -- 3642.1024 3643.9266 3643.9266 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4158 8.4189 8.4189 IR Inten -- 0.0000 39.7433 39.7448 Atom AN X Y Z X Y Z X Y Z 1 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 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 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 8 1 0.00 -0.58 0.00 0.00 0.79 0.00 0.00 0.21 0.00 9 7 -0.04 -0.02 0.00 -0.04 -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 0.01 -0.01 0.00 0.05 -0.03 0.00 12 1 -0.50 0.29 0.00 -0.18 0.10 0.00 -0.68 0.39 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 5 and mass 11.00931 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 5 and mass 11.00931 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 -- 342.51957 342.51957 685.03913 X 0.35054 0.93655 0.00000 Y 0.93655 -0.35054 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 0.12644 Rotational constants (GHZ): 5.26902 5.26902 2.63451 Zero-point vibrational energy 245823.9 (Joules/Mol) 58.75331 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.78 416.79 581.96 755.49 755.49 (Kelvin) 1021.78 1021.78 1053.69 1243.93 1334.91 1334.91 1348.31 1359.22 1359.23 1359.74 1513.61 1554.99 1554.99 1792.37 1890.69 2014.72 2014.72 2147.36 2147.36 3798.91 3798.91 3813.18 5240.17 5242.79 5242.79 Zero-point correction= 0.093629 (Hartree/Particle) Thermal correction to Energy= 0.098839 Thermal correction to Enthalpy= 0.099783 Thermal correction to Gibbs Free Energy= 0.067196 Sum of electronic and zero-point Energies= -242.590970 Sum of electronic and thermal Energies= -242.585760 Sum of electronic and thermal Enthalpies= -242.584816 Sum of electronic and thermal Free Energies= -242.617403 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.023 20.441 68.586 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.245 14.480 7.165 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.476 Vibration 3 0.770 1.460 0.946 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.123639D-30 -30.907845 -71.167942 Total V=0 0.144072D+13 12.158580 27.996166 Vib (Bot) 0.254717D-42 -42.593942 -98.076175 Vib (Bot) 1 0.660269D+00 -0.180279 -0.415108 Vib (Bot) 2 0.660267D+00 -0.180280 -0.415111 Vib (Bot) 3 0.439204D+00 -0.357334 -0.822792 Vib (Bot) 4 0.305965D+00 -0.514329 -1.184286 Vib (Bot) 5 0.305962D+00 -0.514332 -1.184293 Vib (V=0) 0.296813D+01 0.472483 1.087933 Vib (V=0) 1 0.132822D+01 0.123271 0.283843 Vib (V=0) 2 0.132822D+01 0.123271 0.283842 Vib (V=0) 3 0.116551D+01 0.066515 0.153156 Vib (V=0) 4 0.108619D+01 0.035904 0.082673 Vib (V=0) 5 0.108619D+01 0.035904 0.082672 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169137D+05 4.228238 9.735878 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000027836 0.000000000 2 1 0.000024107 0.000013918 0.000000000 3 1 -0.000024107 0.000013918 0.000000000 4 5 0.000047668 -0.000027521 0.000000000 5 5 -0.000047668 -0.000027521 0.000000000 6 5 0.000000000 0.000055042 0.000000000 7 7 0.000000000 0.000037002 0.000000000 8 1 0.000000000 0.000007289 0.000000000 9 7 -0.000032044 -0.000018501 0.000000000 10 1 -0.000006313 -0.000003645 0.000000000 11 7 0.000032044 -0.000018501 0.000000000 12 1 0.000006313 -0.000003645 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055042 RMS 0.000020870 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 --- 0.00862 0.00862 0.01377 0.02654 0.03931 Eigenvalues --- 0.03931 0.04350 0.04722 0.04722 0.05459 Eigenvalues --- 0.05459 0.08141 0.08141 0.13847 0.16583 Eigenvalues --- 0.16583 0.17011 0.17473 0.22397 0.32876 Eigenvalues --- 0.32876 0.60017 0.60018 0.71541 0.74277 Eigenvalues --- 0.99842 0.99842 1.15179 1.15179 1.15417 Angle between quadratic step and forces= 38.16 degrees. ClnCor: largest displacement from symmetrization is 7.90D-10 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.40D-15 for atom 12. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 -5.00004 -0.00003 0.00000 -0.00005 -0.00005 -5.00009 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 4.33016 0.00002 0.00000 0.00004 0.00004 4.33020 Y2 2.50002 0.00001 0.00000 0.00003 0.00003 2.50004 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -4.33016 -0.00002 0.00000 -0.00004 -0.00004 -4.33020 Y3 2.50002 0.00001 0.00000 0.00003 0.00003 2.50004 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.37438 0.00005 0.00000 0.00006 0.00006 -2.37432 Y4 1.37085 -0.00003 0.00000 -0.00004 -0.00004 1.37081 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 2.37438 -0.00005 0.00000 -0.00006 -0.00006 2.37432 Y5 1.37085 -0.00003 0.00000 -0.00004 -0.00004 1.37081 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -2.74170 0.00006 0.00000 0.00007 0.00007 -2.74162 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 2.66339 0.00004 0.00000 0.00011 0.00011 2.66350 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 4.57145 0.00001 0.00000 0.00011 0.00011 4.57156 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -2.30656 -0.00003 0.00000 -0.00009 -0.00009 -2.30666 Y9 -1.33170 -0.00002 0.00000 -0.00005 -0.00005 -1.33175 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -3.95899 -0.00001 0.00000 -0.00010 -0.00010 -3.95909 Y10 -2.28573 0.00000 0.00000 -0.00006 -0.00006 -2.28578 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.30656 0.00003 0.00000 0.00009 0.00009 2.30666 Y11 -1.33170 -0.00002 0.00000 -0.00005 -0.00005 -1.33175 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 3.95899 0.00001 0.00000 0.00010 0.00010 3.95909 Y12 -2.28573 0.00000 0.00000 -0.00006 -0.00006 -2.28578 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000113 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-1.520151D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-123|Freq|RB3LYP|6-31G(d,p)|B3H6N3|EM2316|11 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine||Borazine Frequency and MOs||0,1|H,0.000000305 3,-2.645907,0.|H,2.2914222367,1.3229532644,0.|H,-2.291422542,1.3229527 356,0.|B,-1.2564669853,0.7254210255,0.|B,1.2564668179,0.7254213155,0.| B,0.0000001674,-1.450843341,0.|N,-0.0000001626,1.409405,0.|H,-0.000000 2791,2.419107,0.|N,-1.2205807416,-0.7047031408,0.|H,-2.0950082656,-1.2 095542417,0.|N,1.2205809042,-0.7047028592,0.|H,2.0950085447,-1.2095537 583,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.6845992|RMSD=3.41 8e-009|RMSF=2.087e-005|ZeroPoint=0.0936294|Thermal=0.0988392|Dipole=0. ,0.,0.|DipoleDeriv=-0.1306781,0.,0.,0.,-0.3637028,0.,0.,0.,-0.1249208, -0.3054475,-0.1008988,0.,-0.1008992,-0.1889306,0.,0.,0.,-0.1249168,-0. 3054476,0.1008987,0.,0.1008992,-0.1889306,0.,0.,0.,-0.1249168,1.031696 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0.00004767,0.00002752,0.,0.,-0.00005504,0.,0.,-0.00003700,0.,0.,-0.000 00729,0.,0.00003204,0.00001850,0.,0.00000631,0.00000364,0.,-0.00003204 ,0.00001850,0.,-0.00000631,0.00000364,0.|||@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 5 minutes 12.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 11 14:26:26 2018.