Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7640. 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 25-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\by416\Desktop\MO lab\BORAZINE_freq2_BY416.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Borazine freq + MOs ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. -2.64579 0. H 2.29132 1.3229 0. H -2.29132 1.3229 0. B -1.25645 0.72541 0. B 1.25645 0.72541 0. B 0. -1.45083 0. N 0. 1.40933 0. H 0. 2.41903 0. N -1.22052 -0.70467 0. H -2.09494 -1.20952 0. N 1.22052 -0.70467 0. H 2.09494 -1.20952 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 -2.645793 0.000000 2 1 0 2.291324 1.322897 0.000000 3 1 0 -2.291324 1.322897 0.000000 4 5 0 -1.256454 0.725414 0.000000 5 5 0 1.256454 0.725414 0.000000 6 5 0 0.000000 -1.450829 0.000000 7 7 0 0.000000 1.409331 0.000000 8 1 0 0.000000 2.419029 0.000000 9 7 0 -1.220516 -0.704665 0.000000 10 1 0 -2.094941 -1.209515 0.000000 11 7 0 1.220516 -0.704665 0.000000 12 1 0 2.094941 -1.209515 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.582648 0.000000 3 H 4.582648 4.582648 0.000000 4 B 3.597737 3.597737 1.194965 0.000000 5 B 3.597737 1.194965 3.597737 2.512908 0.000000 6 B 1.194964 3.597738 3.597738 2.512909 2.512909 7 N 4.055124 2.292954 2.292954 1.430531 1.430531 8 H 5.064822 2.540014 2.540014 2.108793 2.108793 9 N 2.292954 4.055124 2.292954 1.430530 2.860158 10 H 2.540014 5.064823 2.540015 2.108794 3.869858 11 N 2.292954 2.292954 4.055124 2.860158 1.430530 12 H 2.540014 2.540015 5.064823 3.869858 2.108794 6 7 8 9 10 6 B 0.000000 7 N 2.860160 0.000000 8 H 3.869858 1.009698 0.000000 9 N 1.430531 2.441032 3.353673 0.000000 10 H 2.108794 3.353674 4.189882 1.009699 0.000000 11 N 1.430531 2.441032 3.353673 2.441032 3.353674 12 H 2.108794 3.353674 4.189882 3.353674 4.189882 11 12 11 N 0.000000 12 H 1.009699 0.000000 Stoichiometry B3H6N3 Framework group C3H[SGH(B3H6N3)] Deg. of freedom 7 Full point group C3H NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.645793 0.000000 0.000000 2 1 0 -1.322897 2.291324 0.000000 3 1 0 -1.322897 -2.291324 0.000000 4 5 0 -0.725414 -1.256454 0.000000 5 5 0 -0.725414 1.256454 0.000000 6 5 0 1.450828 0.000000 0.000000 7 7 0 -1.409331 0.000000 0.000000 8 1 0 -2.419029 0.000000 0.000000 9 7 0 0.704665 -1.220516 0.000000 10 1 0 1.209514 -2.094941 0.000000 11 7 0 0.704665 1.220516 0.000000 12 1 0 1.209514 2.094941 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2693791 5.2693791 2.6346896 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 90 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7600644230 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= 8.26D-03 NBF= 90 30 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 90 30 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 (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (A") (E') (E') (E") (E") Virtual (E") (E") (A") (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A") (E') (E') (E") (E") (A') (E') (E') (A') (A') (E") (E") (E') (E') (E') (E') (A") (A') (E') (E') (A') (A') (E') (E') (A") (A') (A") (E") (E") (E') (E') (E") (E") (A') (E') (E') (A') (A') (E') (E') (E') (E') (E") (E") (A") (E') (E') (A') (E") (E") (A') (A") (E') (E') (E") (E") (A') (E') (E') (A') (A") (E') (E') (E") (E") (E') (E') (A") (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=40482890. 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. DSYEVD-2 returned Info= 181 IAlg= 4 N= 90 NDim= 120 NE2= 6593050 trying DSYEV. DSYEVD-2 returned Info= 181 IAlg= 4 N= 90 NDim= 120 NE2= 6593050 trying DSYEV. DSYEVD-2 returned Info= 181 IAlg= 4 N= 90 NDim= 120 NE2= 6593050 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684582228 A.U. after 10 cycles NFock= 10 Conv=0.82D-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=40423315. 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 3.43D+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= 1.81D-01 9.60D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.27D-03 1.42D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 2.56D-05 8.83D-04. 14 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.26D-07 6.86D-05. 11 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 2.30D-10 3.07D-06. 2 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 4.53D-13 1.47D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 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') (A') (A') (E') (E') (A') (E') (E') (A') (E') (E') (E') (E') (A') (A') (A") (E') (E') (E") (E") Virtual (E") (E") (A') (E') (E') (A") (A') (E') (E') (A') (E') (E') (A') (E') (E') (A") (E') (E') (E") (E") (A') (E') (E') (A') (A') (E') (E') (E") (E") (E') (E') (A') (A") (A') (E') (E') (A') (E') (E') (A") (A') (A") (E") (E") (E') (E') (E") (E") (A') (E') (E') (A') (A') (E') (E') (E') (E') (E") (E") (A") (E') (E') (A') (E") (E") (A') (A") (E') (E') (E") (E") (A') (E') (E') (A') (A") (E') (E') (E") (E") (E') (E') (A") (E') (E') (A') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.31544 -14.31544 -14.31544 -6.74676 -6.74675 Alpha occ. eigenvalues -- -6.74675 -0.88857 -0.83516 -0.83516 -0.55136 Alpha occ. eigenvalues -- -0.52457 -0.52457 -0.43401 -0.43401 -0.43201 Alpha occ. eigenvalues -- -0.38646 -0.36134 -0.31994 -0.31994 -0.27592 Alpha occ. eigenvalues -- -0.27592 Alpha virt. eigenvalues -- 0.02424 0.02424 0.08954 0.11826 0.11826 Alpha virt. eigenvalues -- 0.12502 0.16904 0.19645 0.19645 0.24252 Alpha virt. eigenvalues -- 0.27185 0.27185 0.28709 0.34569 0.34569 Alpha virt. eigenvalues -- 0.42110 0.45500 0.45500 0.47912 0.47912 Alpha virt. eigenvalues -- 0.50090 0.55311 0.55311 0.63693 0.67027 Alpha virt. eigenvalues -- 0.76394 0.76394 0.79020 0.79020 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87423 0.88030 0.88504 0.88912 Alpha virt. eigenvalues -- 0.88912 1.02089 1.07226 1.07226 1.09349 Alpha virt. eigenvalues -- 1.11088 1.12900 1.20962 1.20962 1.24717 Alpha virt. eigenvalues -- 1.24717 1.30859 1.30859 1.31036 1.42178 Alpha virt. eigenvalues -- 1.42178 1.49855 1.66286 1.74486 1.74486 Alpha virt. eigenvalues -- 1.80276 1.80276 1.84802 1.84802 1.91407 Alpha virt. eigenvalues -- 1.93290 1.93290 1.98920 2.14883 2.14883 Alpha virt. eigenvalues -- 2.29929 2.32515 2.33082 2.33082 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35667 2.37703 2.37703 2.44117 Alpha virt. eigenvalues -- 2.47266 2.49626 2.49626 2.59842 2.59842 Alpha virt. eigenvalues -- 2.71141 2.71141 2.73538 2.90062 2.90062 Alpha virt. eigenvalues -- 2.90152 3.11338 3.14824 3.14824 3.15241 Alpha virt. eigenvalues -- 3.44236 3.44236 3.56575 3.62927 3.62927 Alpha virt. eigenvalues -- 4.02059 4.16630 4.16630 4.31339 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A')--O (A')--O (E')--O Eigenvalues -- -14.31544 -14.31544 -14.31544 -6.74676 -6.74675 1 1 H 1S -0.00001 0.00000 0.00001 -0.00061 0.00004 2 2S 0.00000 0.00000 0.00006 0.00411 0.00002 3 3PX -0.00001 0.00000 0.00002 0.00002 0.00001 4 3PY 0.00000 -0.00001 0.00000 0.00000 0.00009 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.00001 0.00001 -0.00061 -0.00053 7 2S 0.00000 0.00000 0.00006 0.00411 -0.00032 8 3PX 0.00000 -0.00001 -0.00001 -0.00001 0.00011 9 3PY 0.00001 0.00001 0.00002 0.00001 -0.00011 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00049 12 2S 0.00000 0.00000 0.00006 0.00411 0.00030 13 3PX 0.00000 0.00001 -0.00001 -0.00001 -0.00011 14 3PY -0.00001 0.00001 -0.00002 -0.00001 -0.00009 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 B 1S 0.00000 0.00000 0.00001 0.57325 -0.67445 17 2S 0.00006 -0.00011 0.00022 0.03277 -0.03840 18 2PX -0.00033 -0.00027 0.00015 0.00080 -0.00051 19 2PY 0.00028 -0.00002 0.00025 0.00139 -0.00101 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00022 0.00042 -0.00054 -0.00460 0.00811 22 3PX 0.00024 0.00022 -0.00004 0.00283 0.00168 23 3PY -0.00022 0.00003 -0.00007 0.00490 0.00187 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00008 -0.00021 0.00021 -0.00478 0.00577 26 4YY 0.00019 0.00001 0.00011 -0.00456 0.00648 27 4ZZ -0.00002 0.00004 -0.00006 -0.00588 0.00697 28 4XY -0.00013 0.00000 -0.00009 0.00022 0.00023 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 0.72660 32 2S 0.00006 0.00010 0.00022 0.03277 0.04137 33 2PX -0.00031 0.00029 0.00015 0.00080 0.00057 34 2PY -0.00028 0.00000 -0.00025 -0.00139 -0.00108 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00025 -0.00040 -0.00054 -0.00460 -0.00874 37 3PX 0.00023 -0.00023 -0.00004 0.00283 -0.00168 38 3PY 0.00023 0.00002 0.00007 -0.00490 0.00209 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00007 0.00021 0.00021 -0.00478 -0.00626 41 4YY 0.00019 -0.00003 0.00011 -0.00456 -0.00693 42 4ZZ -0.00003 -0.00004 -0.00006 -0.00588 -0.00751 43 4XY 0.00013 0.00000 0.00009 -0.00022 0.00028 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 -0.05215 47 2S -0.00012 0.00000 0.00022 0.03277 -0.00297 48 2PX 0.00017 -0.00001 -0.00029 -0.00160 0.00009 49 2PY 0.00002 0.00048 0.00000 0.00000 -0.00011 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00048 -0.00002 -0.00054 -0.00460 0.00063 52 3PX -0.00015 0.00001 0.00008 -0.00566 -0.00019 53 3PY -0.00001 -0.00036 0.00000 0.00000 -0.00094 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00004 0.00000 0.00007 -0.00446 0.00050 56 4YY -0.00018 0.00001 0.00025 -0.00489 0.00045 57 4ZZ 0.00005 0.00000 -0.00006 -0.00588 0.00054 58 4XY -0.00001 -0.00023 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 0.80996 -0.02814 0.57308 -0.00007 -0.00002 62 2S 0.02838 -0.00099 0.02017 0.00097 -0.00001 63 2PX -0.00038 0.00001 -0.00025 0.00038 0.00001 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00027 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00367 -0.00013 0.00246 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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 0.00001 0.00006 0.00000 0.00000 0.00000 108 3PY 0.00010 0.00127 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 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 0.53802 104 2PY 0.00000 0.00000 0.00000 0.50633 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 106 3S -0.03114 0.30352 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.11645 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.11307 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.22454 110 4XX -0.00076 -0.00306 0.00000 0.00000 0.00000 111 4YY -0.00074 -0.00332 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 0.02404 0.07212 0.00000 117 2S -0.00033 0.00213 0.00936 0.02808 0.00000 118 3PX -0.00011 0.00134 0.00018 0.00293 0.00000 119 3PY -0.00034 0.00403 0.00293 0.00110 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00275 106 107 108 109 110 106 3S 0.41239 107 3PX 0.00000 0.09662 108 3PY 0.00000 0.00000 0.09578 109 3PZ 0.00000 0.00000 0.00000 0.32850 110 4XX -0.00348 0.00000 0.00000 0.00000 0.00049 111 4YY -0.00317 0.00000 0.00000 0.00000 -0.00001 112 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00010 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 0.01780 0.05341 0.00000 -0.00076 117 2S 0.00343 0.01137 0.03411 0.00000 -0.00051 118 3PX 0.00089 0.00066 0.00071 0.00000 0.00000 119 3PY 0.00268 0.00071 -0.00001 0.00000 -0.00007 120 3PZ 0.00000 0.00000 0.00000 0.00334 0.00000 111 112 113 114 115 111 4YY 0.00058 112 4ZZ 0.00005 0.00060 113 4XY 0.00000 0.00000 0.00065 114 4XZ 0.00000 0.00000 0.00000 0.00010 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 116 12 H 1S 0.00190 -0.00103 0.00213 0.00000 0.00000 117 2S 0.00168 -0.00096 0.00029 0.00000 0.00000 118 3PX -0.00003 -0.00002 -0.00001 0.00000 0.00000 119 3PY 0.00001 -0.00007 0.00005 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 116 117 118 119 120 116 12 H 1S 0.21648 117 2S 0.07939 0.07785 118 3PX 0.00000 0.00000 0.00068 119 3PY 0.00000 0.00000 0.00000 0.00093 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 Gross orbital populations: 1 1 1 H 1S 0.52875 2 2S 0.55191 3 3PX 0.00513 4 3PY 0.00042 5 3PZ 0.00052 6 2 H 1S 0.52875 7 2S 0.55191 8 3PX 0.00160 9 3PY 0.00395 10 3PZ 0.00052 11 3 H 1S 0.52875 12 2S 0.55191 13 3PX 0.00160 14 3PY 0.00395 15 3PZ 0.00052 16 4 B 1S 1.99177 17 2S 0.54678 18 2PX 0.61138 19 2PY 0.63451 20 2PZ 0.25168 21 3S 0.24545 22 3PX 0.05927 23 3PY 0.09914 24 3PZ 0.16724 25 4XX 0.02927 26 4YY 0.02597 27 4ZZ -0.02133 28 4XY 0.02979 29 4XZ 0.01361 30 4YZ 0.00820 31 5 B 1S 1.99177 32 2S 0.54678 33 2PX 0.61138 34 2PY 0.63451 35 2PZ 0.25168 36 3S 0.24545 37 3PX 0.05924 38 3PY 0.09916 39 3PZ 0.16724 40 4XX 0.02927 41 4YY 0.02597 42 4ZZ -0.02133 43 4XY 0.02979 44 4XZ 0.01361 45 4YZ 0.00820 46 6 B 1S 1.99177 47 2S 0.54678 48 2PX 0.64607 49 2PY 0.59982 50 2PZ 0.25168 51 3S 0.24545 52 3PX 0.11910 53 3PY 0.03931 54 3PZ 0.16724 55 4XX 0.02268 56 4YY 0.02928 57 4ZZ -0.02133 58 4XY 0.03308 59 4XZ 0.00550 60 4YZ 0.01632 61 7 N 1S 1.99164 62 2S 0.77181 63 2PX 0.80680 64 2PY 0.88751 65 2PZ 0.86381 66 3S 0.79853 67 3PX 0.35000 68 3PY 0.33522 69 3PZ 0.68624 70 4XX -0.00372 71 4YY -0.00295 72 4ZZ -0.01870 73 4XY 0.00303 74 4XZ 0.00056 75 4YZ 0.00113 76 8 H 1S 0.52089 77 2S 0.20146 78 3PX 0.01428 79 3PY 0.00600 80 3PZ 0.00700 81 9 N 1S 1.99164 82 2S 0.77181 83 2PX 0.86733 84 2PY 0.82698 85 2PZ 0.86381 86 3S 0.79853 87 3PX 0.33890 88 3PY 0.34632 89 3PZ 0.68624 90 4XX -0.00505 91 4YY -0.00543 92 4ZZ -0.01870 93 4XY 0.00684 94 4XZ 0.00099 95 4YZ 0.00070 96 10 H 1S 0.52089 97 2S 0.20146 98 3PX 0.00807 99 3PY 0.01221 100 3PZ 0.00700 101 11 N 1S 1.99164 102 2S 0.77181 103 2PX 0.86733 104 2PY 0.82698 105 2PZ 0.86381 106 3S 0.79853 107 3PX 0.33892 108 3PY 0.34630 109 3PZ 0.68624 110 4XX -0.00505 111 4YY -0.00543 112 4ZZ -0.01870 113 4XY 0.00684 114 4XZ 0.00099 115 4YZ 0.00070 116 12 H 1S 0.52089 117 2S 0.20146 118 3PX 0.00807 119 3PY 0.01221 120 3PZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779592 -0.000098 -0.000098 0.002909 0.002907 0.383122 2 H -0.000098 0.779592 -0.000098 0.002907 0.383122 0.002909 3 H -0.000098 -0.000098 0.779592 0.383122 0.002909 0.002907 4 B 0.002909 0.002907 0.383122 3.477732 -0.009042 -0.009042 5 B 0.002907 0.383122 0.002909 -0.009042 3.477732 -0.009042 6 B 0.383122 0.002909 0.002907 -0.009042 -0.009042 3.477732 7 N -0.000062 -0.037327 -0.037330 0.460207 0.460260 -0.017056 8 H 0.000008 -0.003447 -0.003447 -0.030042 -0.030052 0.000834 9 N -0.037330 -0.000062 -0.037327 0.460260 -0.017056 0.460207 10 H -0.003447 0.000008 -0.003447 -0.030052 0.000834 -0.030042 11 N -0.037327 -0.037330 -0.000062 -0.017056 0.460207 0.460260 12 H -0.003447 -0.003447 0.000008 0.000834 -0.030042 -0.030052 7 8 9 10 11 12 1 H -0.000062 0.000008 -0.037330 -0.003447 -0.037327 -0.003447 2 H -0.037327 -0.003447 -0.000062 0.000008 -0.037330 -0.003447 3 H -0.037330 -0.003447 -0.037327 -0.003447 -0.000062 0.000008 4 B 0.460207 -0.030042 0.460260 -0.030052 -0.017056 0.000834 5 B 0.460260 -0.030052 -0.017056 0.000834 0.460207 -0.030042 6 B -0.017056 0.000834 0.460207 -0.030042 0.460260 -0.030052 7 N 6.334814 0.356205 -0.026643 0.002243 -0.026643 0.002243 8 H 0.356205 0.455294 0.002243 -0.000108 0.002243 -0.000108 9 N -0.026643 0.002243 6.334814 0.356205 -0.026643 0.002243 10 H 0.002243 -0.000108 0.356205 0.455294 0.002243 -0.000108 11 N -0.026643 0.002243 -0.026643 0.002243 6.334814 0.356205 12 H 0.002243 -0.000108 0.002243 -0.000108 0.356205 0.455294 Mulliken charges: 1 1 H -0.086729 2 H -0.086729 3 H -0.086729 4 B 0.307263 5 B 0.307263 6 B 0.307263 7 N -0.470910 8 H 0.250376 9 N -0.470910 10 H 0.250376 11 N -0.470910 12 H 0.250376 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 -0.206407 2 H -0.206413 3 H -0.206413 4 B 0.838002 5 B 0.838002 6 B 0.837996 7 N -0.820522 8 H 0.188889 9 N -0.820476 10 H 0.188881 11 N -0.820476 12 H 0.188881 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 4 B 0.631590 5 B 0.631590 6 B 0.631589 7 N -0.631633 9 N -0.631596 11 N -0.631596 Electronic spatial extent (au): = 476.1946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2444 YY= -33.2444 ZZ= -36.8199 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1919 YY= 1.1919 ZZ= -2.3837 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.3922 YYY= 0.0004 ZZZ= 0.0000 XYY= 14.3922 XXY= -0.0004 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8376 YYYY= -303.8376 ZZZZ= -36.6021 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2792 XXZZ= -61.7458 YYZZ= -61.7458 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977600644230D+02 E-N=-9.595238909211D+02 KE= 2.403816032618D+02 Symmetry A' KE= 2.321934418778D+02 Symmetry A" KE= 8.188161383974D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315441 21.954822 2 (E')--O -14.315441 21.954822 3 (A')--O -14.315438 21.954753 4 (A')--O -6.746760 10.796638 5 (E')--O -6.746752 10.794913 6 (E')--O -6.746752 10.794913 7 (A')--O -0.888571 1.825061 8 (E')--O -0.835156 1.979294 9 (E')--O -0.835156 1.979294 10 (A')--O -0.551359 1.276515 11 (E')--O -0.524569 1.473285 12 (E')--O -0.524569 1.473285 13 (E')--O -0.434013 1.481384 14 (E')--O -0.434013 1.481384 15 (A')--O -0.432014 1.596707 16 (A')--O -0.386464 0.902874 17 (A")--O -0.361339 1.143146 18 (E')--O -0.319938 1.188389 19 (E')--O -0.319938 1.188389 20 (E")--O -0.275923 1.475468 21 (E")--O -0.275923 1.475468 22 (E")--V 0.024244 1.052999 23 (E")--V 0.024244 1.052999 24 (A')--V 0.089541 1.039790 25 (E')--V 0.118257 1.085497 26 (E')--V 0.118257 1.085497 27 (A")--V 0.125019 1.392463 28 (A')--V 0.169042 1.091878 29 (E')--V 0.196450 1.111666 30 (E')--V 0.196450 1.111666 31 (A')--V 0.242519 0.752649 32 (E')--V 0.271847 1.069655 33 (E')--V 0.271847 1.069655 34 (A')--V 0.287088 1.027211 35 (E')--V 0.345692 1.607643 36 (E')--V 0.345692 1.607643 37 (A")--V 0.421103 1.588754 38 (E')--V 0.454997 1.253631 39 (E')--V 0.454997 1.253631 40 (E")--V 0.479121 1.516987 41 (E")--V 0.479121 1.516987 42 (A')--V 0.500896 1.391523 43 (E')--V 0.553108 2.133405 44 (E')--V 0.553108 2.133405 45 (A')--V 0.636932 3.007877 46 (A')--V 0.670274 2.914100 47 (E')--V 0.763943 2.072874 48 (E')--V 0.763943 2.072874 49 (E")--V 0.790203 2.857702 50 (E")--V 0.790203 2.857702 51 (E')--V 0.838022 2.553069 52 (E')--V 0.838022 2.553069 53 (A')--V 0.874232 1.925214 54 (A")--V 0.880302 2.876466 55 (A')--V 0.885043 2.848366 56 (E')--V 0.889122 2.602150 57 (E')--V 0.889122 2.602150 58 (A')--V 1.020886 2.261455 59 (E')--V 1.072262 2.407098 60 (E')--V 1.072262 2.407098 61 (A")--V 1.093488 2.039230 62 (A')--V 1.110885 2.632759 63 (A")--V 1.128998 2.032541 64 (E")--V 1.209619 2.101182 65 (E")--V 1.209619 2.101182 66 (E')--V 1.247170 2.313047 67 (E')--V 1.247170 2.313047 68 (E")--V 1.308593 2.291535 69 (E")--V 1.308593 2.291535 70 (A')--V 1.310356 2.176820 71 (E')--V 1.421776 2.745499 72 (E')--V 1.421776 2.745499 73 (A')--V 1.498549 2.514610 74 (A')--V 1.662864 3.325722 75 (E')--V 1.744864 3.159482 76 (E')--V 1.744864 3.159482 77 (E')--V 1.802756 3.024087 78 (E')--V 1.802756 3.024087 79 (E")--V 1.848020 2.818050 80 (E")--V 1.848020 2.818050 81 (A")--V 1.914072 2.886495 82 (E')--V 1.932904 3.310790 83 (E')--V 1.932904 3.310790 84 (A')--V 1.989195 3.270403 85 (E")--V 2.148834 3.311381 86 (E")--V 2.148834 3.311381 87 (A')--V 2.299291 3.604102 88 (A")--V 2.325147 3.124073 89 (E')--V 2.330820 3.548154 90 (E')--V 2.330820 3.548154 91 (E")--V 2.347306 3.141222 92 (E")--V 2.347306 3.141222 93 (A')--V 2.356667 3.796639 94 (E')--V 2.377034 3.711777 95 (E')--V 2.377034 3.711777 96 (A')--V 2.441169 3.419814 97 (A")--V 2.472661 3.627603 98 (E')--V 2.496261 3.784131 99 (E')--V 2.496261 3.784131 100 (E")--V 2.598420 3.553993 101 (E")--V 2.598420 3.553993 102 (E')--V 2.711414 4.140783 103 (E')--V 2.711414 4.140783 104 (A")--V 2.735381 3.729483 105 (E')--V 2.900618 4.502062 106 (E')--V 2.900618 4.502062 107 (A')--V 2.901518 4.661768 108 (A')--V 3.113384 4.564346 109 (E')--V 3.148237 4.609195 110 (E')--V 3.148237 4.609195 111 (A')--V 3.152413 5.005928 112 (E')--V 3.442356 5.692647 113 (E')--V 3.442356 5.692647 114 (A')--V 3.565754 6.697415 115 (E')--V 3.629270 7.638234 116 (E')--V 3.629270 7.638234 117 (A')--V 4.020586 7.867947 118 (E')--V 4.166302 9.795474 119 (E')--V 4.166302 9.795474 120 (A')--V 4.313395 8.870535 Total kinetic energy from orbitals= 2.403816032618D+02 Exact polarizability: 62.435 0.000 62.437 0.000 0.000 27.638 Approx polarizability: 84.811 0.000 84.811 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 freq + 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) 1.07585 0.00999 2 H 1 S Ryd( 2S) 0.00025 0.73751 3 H 1 px Ryd( 2p) 0.00042 2.96325 4 H 1 py Ryd( 2p) 0.00001 2.39949 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 1.07585 0.00999 7 H 2 S Ryd( 2S) 0.00025 0.73751 8 H 2 px Ryd( 2p) 0.00011 2.54043 9 H 2 py Ryd( 2p) 0.00032 2.82231 10 H 2 pz Ryd( 2p) 0.00001 2.22599 11 H 3 S Val( 1S) 1.07585 0.00999 12 H 3 S Ryd( 2S) 0.00025 0.73751 13 H 3 px Ryd( 2p) 0.00011 2.54043 14 H 3 py Ryd( 2p) 0.00032 2.82231 15 H 3 pz Ryd( 2p) 0.00001 2.22599 16 B 4 S Cor( 1S) 1.99917 -6.65177 17 B 4 S Val( 2S) 0.62934 0.07011 18 B 4 S Ryd( 3S) 0.00092 0.77041 19 B 4 S Ryd( 4S) 0.00018 3.13993 20 B 4 px Val( 2p) 0.54931 0.19366 21 B 4 px Ryd( 3p) 0.00446 0.49236 22 B 4 py Val( 2p) 0.68987 0.19765 23 B 4 py Ryd( 3p) 0.00365 0.57870 24 B 4 pz Val( 2p) 0.37019 0.01430 25 B 4 pz Ryd( 3p) 0.00048 0.44324 26 B 4 dxy Ryd( 3d) 0.00150 2.20048 27 B 4 dxz Ryd( 3d) 0.00102 1.56186 28 B 4 dyz Ryd( 3d) 0.00072 1.52596 29 B 4 dx2y2 Ryd( 3d) 0.00177 2.08672 30 B 4 dz2 Ryd( 3d) 0.00050 1.90444 31 B 5 S Cor( 1S) 1.99917 -6.65177 32 B 5 S Val( 2S) 0.62934 0.07011 33 B 5 S Ryd( 3S) 0.00092 0.77041 34 B 5 S Ryd( 4S) 0.00018 3.13993 35 B 5 px Val( 2p) 0.54931 0.19366 36 B 5 px Ryd( 3p) 0.00446 0.49239 37 B 5 py Val( 2p) 0.68987 0.19765 38 B 5 py Ryd( 3p) 0.00365 0.57867 39 B 5 pz Val( 2p) 0.37019 0.01430 40 B 5 pz Ryd( 3p) 0.00048 0.44324 41 B 5 dxy Ryd( 3d) 0.00150 2.20049 42 B 5 dxz Ryd( 3d) 0.00102 1.56186 43 B 5 dyz Ryd( 3d) 0.00072 1.52597 44 B 5 dx2y2 Ryd( 3d) 0.00177 2.08672 45 B 5 dz2 Ryd( 3d) 0.00050 1.90444 46 B 6 S Cor( 1S) 1.99917 -6.65177 47 B 6 S Val( 2S) 0.62934 0.07011 48 B 6 S Ryd( 3S) 0.00092 0.77041 49 B 6 S Ryd( 4S) 0.00018 3.13993 50 B 6 px Val( 2p) 0.76015 0.19965 51 B 6 px Ryd( 3p) 0.00325 0.62184 52 B 6 py Val( 2p) 0.47903 0.19166 53 B 6 py Ryd( 3p) 0.00486 0.44922 54 B 6 pz Val( 2p) 0.37019 0.01430 55 B 6 pz Ryd( 3p) 0.00048 0.44324 56 B 6 dxy Ryd( 3d) 0.00190 2.02984 57 B 6 dxz Ryd( 3d) 0.00057 1.50802 58 B 6 dyz Ryd( 3d) 0.00118 1.57981 59 B 6 dx2y2 Ryd( 3d) 0.00136 2.25737 60 B 6 dz2 Ryd( 3d) 0.00050 1.90444 61 N 7 S Cor( 1S) 1.99943 -14.13057 62 N 7 S Val( 2S) 1.38318 -0.58955 63 N 7 S Ryd( 3S) 0.00034 1.59061 64 N 7 S Ryd( 4S) 0.00002 3.78985 65 N 7 px Val( 2p) 1.48619 -0.22333 66 N 7 px Ryd( 3p) 0.00238 1.28112 67 N 7 py Val( 2p) 1.60174 -0.28167 68 N 7 py Ryd( 3p) 0.00094 1.15461 69 N 7 pz Val( 2p) 1.62702 -0.22313 70 N 7 pz Ryd( 3p) 0.00005 0.82008 71 N 7 dxy Ryd( 3d) 0.00014 2.54177 72 N 7 dxz Ryd( 3d) 0.00007 1.94403 73 N 7 dyz Ryd( 3d) 0.00004 1.98342 74 N 7 dx2y2 Ryd( 3d) 0.00039 2.73173 75 N 7 dz2 Ryd( 3d) 0.00040 2.36154 76 H 8 S Val( 1S) 0.56574 0.16532 77 H 8 S Ryd( 2S) 0.00101 0.62899 78 H 8 px Ryd( 2p) 0.00053 3.09290 79 H 8 py Ryd( 2p) 0.00035 2.51076 80 H 8 pz Ryd( 2p) 0.00039 2.26814 81 N 9 S Cor( 1S) 1.99943 -14.13057 82 N 9 S Val( 2S) 1.38318 -0.58955 83 N 9 S Ryd( 3S) 0.00034 1.59061 84 N 9 S Ryd( 4S) 0.00002 3.78985 85 N 9 px Val( 2p) 1.57285 -0.26709 86 N 9 px Ryd( 3p) 0.00130 1.18625 87 N 9 py Val( 2p) 1.51508 -0.23791 88 N 9 py Ryd( 3p) 0.00202 1.24949 89 N 9 pz Val( 2p) 1.62702 -0.22313 90 N 9 pz Ryd( 3p) 0.00005 0.82008 91 N 9 dxy Ryd( 3d) 0.00033 2.68424 92 N 9 dxz Ryd( 3d) 0.00005 1.97357 93 N 9 dyz Ryd( 3d) 0.00006 1.95388 94 N 9 dx2y2 Ryd( 3d) 0.00021 2.58926 95 N 9 dz2 Ryd( 3d) 0.00040 2.36154 96 H 10 S Val( 1S) 0.56574 0.16532 97 H 10 S Ryd( 2S) 0.00101 0.62899 98 H 10 px Ryd( 2p) 0.00040 2.65630 99 H 10 py Ryd( 2p) 0.00049 2.94737 100 H 10 pz Ryd( 2p) 0.00039 2.26814 101 N 11 S Cor( 1S) 1.99943 -14.13057 102 N 11 S Val( 2S) 1.38318 -0.58955 103 N 11 S Ryd( 3S) 0.00034 1.59061 104 N 11 S Ryd( 4S) 0.00002 3.78985 105 N 11 px Val( 2p) 1.57286 -0.26709 106 N 11 px Ryd( 3p) 0.00130 1.18624 107 N 11 py Val( 2p) 1.51508 -0.23791 108 N 11 py Ryd( 3p) 0.00202 1.24950 109 N 11 pz Val( 2p) 1.62702 -0.22313 110 N 11 pz Ryd( 3p) 0.00005 0.82008 111 N 11 dxy Ryd( 3d) 0.00033 2.68424 112 N 11 dxz Ryd( 3d) 0.00005 1.97357 113 N 11 dyz Ryd( 3d) 0.00006 1.95388 114 N 11 dx2y2 Ryd( 3d) 0.00021 2.58926 115 N 11 dz2 Ryd( 3d) 0.00040 2.36154 116 H 12 S Val( 1S) 0.56574 0.16532 117 H 12 S Ryd( 2S) 0.00101 0.62899 118 H 12 px Ryd( 2p) 0.00040 2.65630 119 H 12 py Ryd( 2p) 0.00049 2.94737 120 H 12 pz Ryd( 2p) 0.00039 2.26814 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 B 4 0.74691 1.99917 2.23871 0.01521 4.25309 B 5 0.74691 1.99917 2.23871 0.01521 4.25309 B 6 0.74691 1.99917 2.23871 0.01521 4.25309 N 7 -1.10234 1.99943 6.09814 0.00478 8.10234 H 8 0.43197 0.00000 0.56574 0.00228 0.56803 N 9 -1.10234 1.99943 6.09814 0.00478 8.10234 H 10 0.43197 0.00000 0.56574 0.00228 0.56803 N 11 -1.10234 1.99943 6.09814 0.00478 8.10234 H 12 0.43197 0.00000 0.56574 0.00228 0.56803 ======================================================================= * 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 40.69808 1.30192 6 12 0 3 3 3 0.03 2(2) 1.90 40.69808 1.30192 6 12 0 3 3 3 0.03 3(1) 1.80 41.27964 0.72036 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28384 ( 97.613% of 30) ================== ============================ Total Lewis 41.27964 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67710 ( 1.612% of 42) Rydberg non-Lewis 0.04326 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72036 ( 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 -0.0192 0.0000 0.0000 ( 45.97%) 0.6780* B 6 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6120 0.0129 -0.0016 0.7899 -0.0269 0.0000 0.0000 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 0.0096 -0.0166 0.0000 ( 45.97%) 0.6780* B 5 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6120 0.0129 -0.0016 -0.3949 0.0135 0.6840 -0.0233 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 0.0096 0.0166 0.0000 ( 45.97%) 0.6780* B 4 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6120 0.0129 -0.0016 -0.3949 0.0135 -0.6840 0.0233 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 -0.5587 0.0174 -0.0032 0.3933 0.0538 -0.7260 -0.0213 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 -0.3378 0.0159 0.7071 -0.0001 0.0000 0.0000 0.0057 0.0000 0.0000 0.0044 0.0085 5. (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 -0.5587 0.0174 -0.0032 -0.8253 -0.0453 -0.0224 0.0359 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0448 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 0.7813 -0.0080 0.0610 0.0137 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 0.0085 6. (1.82090) BD ( 2) B 4 - N 9 ( 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 0.0607 0.0096 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 -0.0027 0.0037 0.0000 0.0000 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 0.5587 -0.0174 0.0032 -0.3933 -0.0538 -0.7260 -0.0213 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 0.3378 -0.0159 0.7071 -0.0001 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0044 -0.0085 8. (1.82090) BD ( 2) B 5 - N 7 ( 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 -0.0220 -0.0573 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 0.0046 0.0005 0.0000 0.0000 9. (1.98437) BD ( 1) B 5 - N 11 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.8253 -0.0453 0.0224 -0.0359 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0448 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 0.7813 -0.0080 -0.0610 -0.0137 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 0.0085 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 0.5587 -0.0174 0.0032 -0.4321 0.0085 -0.7036 -0.0572 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 0.4434 0.0079 0.6461 -0.0138 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0028 -0.0085 11. (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 0.5587 -0.0174 0.0032 -0.4321 0.0085 0.7036 0.0572 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 0.4434 0.0079 -0.6461 0.0138 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 -0.0085 12. (1.82090) BD ( 2) B 6 - N 11 ( 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 -0.0386 0.0477 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 -0.0019 -0.0042 0.0000 0.0000 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 0.8783 0.0130 0.0000 0.0000 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 -0.0295 0.0000 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 -0.4391 -0.0065 0.7606 0.0113 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 0.0148 -0.0256 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 0.4391 0.0065 0.7606 0.0113 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 -0.0148 -0.0256 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 -0.0001 0.0000 -0.0002 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 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0000 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 -0.0002 0.0000 0.0000 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 0.0349 0.0000 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.16%)p99.99( 99.84%) 24. (0.00001) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 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 -0.0175 0.0302 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.04%)p99.99( 99.96%) 28. (0.00001) RY*( 3) H 2 s( 0.12%)p99.99( 99.88%) 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 -0.0174 -0.0302 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.04%)p99.99( 99.96%) 32. (0.00001) RY*( 3) H 3 s( 0.12%)p99.99( 99.88%) 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 0.0132 0.0299 0.0202 0.4469 0.0349 0.7744 0.0000 0.0000 0.3829 0.0000 0.0000 -0.2211 -0.0480 35. (0.00272) 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 -0.0709 0.8631 0.0409 -0.4982 0.0000 0.0000 0.0068 0.0000 0.0000 0.0116 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 0.0156 0.0000 0.8695 -0.4913 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 0.0055 0.0149 -0.0857 0.0258 -0.1483 0.0000 0.0000 0.2762 0.0000 0.0000 -0.1594 0.0306 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 0.0001 -0.0499 -0.0157 0.0288 0.0092 0.0000 0.0000 0.4990 0.0000 0.0000 0.8645 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 0.1350 0.9215 -0.0038 0.0676 -0.0067 0.1171 0.0000 0.0000 -0.2926 0.0000 0.0000 0.1688 0.0136 40. (0.00012) RY*( 7) B 4 s( 0.00%)p 1.00( 63.34%)d 0.58( 36.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7958 0.0000 0.2871 0.5331 0.0000 0.0000 41. (0.00000) RY*( 8) B 4 s( 0.00%)p 1.00( 36.79%)d 1.72( 63.21%) 42. (0.00000) RY*( 9) B 4 s( 26.28%)p 0.57( 15.00%)d 2.23( 58.72%) 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 0.0132 0.0299 0.0201 0.4472 -0.0349 -0.7742 0.0000 0.0000 -0.3829 0.0000 0.0000 -0.2211 -0.0480 45. (0.00272) RY*( 2) B 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0709 0.8630 -0.0409 0.4984 0.0000 0.0000 -0.0066 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 -0.0156 0.0000 0.8603 0.5074 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 0.0055 0.0149 -0.0856 -0.0258 0.1483 0.0000 0.0000 -0.2762 0.0000 0.0000 -0.1595 0.0306 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 0.0001 0.0499 0.0158 0.0288 0.0091 0.0000 0.0000 0.4992 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 0.1350 0.9215 -0.0039 0.0676 0.0067 -0.1171 0.0000 0.0000 0.2925 0.0000 0.0000 0.1690 0.0136 50. (0.00012) RY*( 7) B 5 s( 0.00%)p 1.00( 63.34%)d 0.58( 36.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7958 0.0000 0.3182 -0.5152 0.0000 0.0000 51. (0.00000) RY*( 8) B 5 s( 0.00%)p 1.00( 36.79%)d 1.72( 63.21%) 52. (0.00000) RY*( 9) B 5 s( 26.28%)p 0.57( 15.00%)d 2.23( 58.72%) 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 0.0132 0.0299 -0.0403 -0.8941 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.4422 -0.0480 55. (0.00272) 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 0.0000 -0.0001 -0.0818 0.9966 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0001 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 0.0156 0.0000 -0.0093 0.9987 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 0.0055 -0.0297 0.1713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3189 0.0306 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 0.0001 0.0000 -0.0001 -0.0576 -0.0182 0.0000 0.0000 -0.9982 0.0000 0.0000 -0.0001 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 0.1350 0.9215 0.0077 -0.1353 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.3378 0.0136 60. (0.00012) RY*( 7) B 6 s( 0.00%)p 1.00( 63.34%)d 0.58( 36.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7958 0.0000 -0.6052 -0.0179 0.0000 0.0000 61. (0.00000) RY*( 8) B 6 s( 26.29%)p 0.57( 14.96%)d 2.23( 58.75%) 62. (0.00000) RY*( 9) B 6 s( 0.00%)p 1.00( 36.79%)d 1.72( 63.21%) 63. (0.00001) RY*(10) B 6 s( 0.18%)p 1.47( 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 0.0788 -0.0183 -0.0039 -0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2607 -0.0001 65. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 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 0.1925 -0.0051 -0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3790 -0.2088 67. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.06%)d 0.72( 41.94%) 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( 41.94%)d 1.38( 58.06%) 72. (0.00001) RY*( 9) N 7 s( 13.22%)p 0.55( 7.21%)d 6.02( 79.57%) 73. (0.00001) RY*(10) N 7 s( 5.33%)p 0.01( 0.04%)d17.76( 94.64%) 74. (0.00102) RY*( 1) H 8 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1195 -0.0001 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 0.0000 1.0000 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 0.0788 -0.0183 0.0020 0.4809 -0.0034 -0.8328 0.0000 0.0000 0.2258 0.0000 0.0000 0.1303 -0.0001 79. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0008 0.8619 0.0005 0.4976 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 0.1925 0.0025 0.0171 -0.0044 -0.0296 0.0000 0.0000 -0.3282 0.0000 0.0000 -0.1895 -0.2088 81. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.06%)d 0.72( 41.94%) 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( 41.94%)d 1.38( 58.06%) 86. (0.00001) RY*( 9) N 9 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 87. (0.00001) RY*(10) N 9 s( 5.27%)p 0.01( 0.03%)d17.95( 94.69%) 88. (0.00102) RY*( 1) H 10 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0598 -0.1035 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 0.8660 0.5000 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 0.0788 -0.0183 0.0020 0.4808 0.0034 0.8329 0.0000 0.0000 -0.2258 0.0000 0.0000 0.1303 -0.0001 93. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0008 0.8619 -0.0005 -0.4976 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 0.1925 0.0025 0.0171 0.0044 0.0296 0.0000 0.0000 0.3283 0.0000 0.0000 -0.1895 -0.2088 95. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.06%)d 0.72( 41.94%) 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( 41.94%)d 1.38( 58.06%) 100. (0.00001) RY*( 9) N 11 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 101. (0.00001) RY*(10) N 11 s( 5.27%)p 0.01( 0.03%)d17.95( 94.69%) 102. (0.00102) RY*( 1) H 12 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0597 0.1035 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 0.8660 -0.5000 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 0.0192 0.0000 0.0000 ( 54.03%) -0.7351* B 6 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0007 -0.6120 -0.0129 0.0016 -0.7899 0.0269 0.0000 0.0000 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 -0.0096 0.0166 0.0000 ( 54.03%) -0.7351* B 5 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0007 -0.6120 -0.0129 0.0016 0.3949 -0.0135 -0.6840 0.0233 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 -0.0096 -0.0166 0.0000 ( 54.03%) -0.7351* B 4 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0007 -0.6120 -0.0129 0.0016 0.3949 -0.0135 0.6840 -0.0233 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 -0.5587 0.0174 -0.0032 0.3933 0.0538 -0.7260 -0.0213 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 -0.3378 0.0159 0.7071 -0.0001 0.0000 0.0000 0.0057 0.0000 0.0000 0.0044 0.0085 110. (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 -0.5587 0.0174 -0.0032 -0.8253 -0.0453 -0.0224 0.0359 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0448 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 0.7813 -0.0080 0.0610 0.0137 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 0.0085 111. (0.17642) BD*( 2) B 4 - N 9 ( 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 0.0607 0.0096 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 -0.0027 0.0037 0.0000 0.0000 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 0.5587 -0.0174 0.0032 -0.3933 -0.0538 -0.7260 -0.0213 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 0.3378 -0.0159 0.7071 -0.0001 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0044 -0.0085 113. (0.17642) BD*( 2) B 5 - N 7 ( 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 -0.0220 -0.0573 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 0.0046 0.0005 0.0000 0.0000 114. (0.01540) BD*( 1) B 5 - N 11 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.8253 -0.0453 0.0224 -0.0359 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0448 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 0.7813 -0.0080 -0.0610 -0.0137 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 0.0085 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 0.5587 -0.0174 0.0032 -0.4321 0.0085 -0.7036 -0.0572 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 0.4434 0.0079 0.6461 -0.0138 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0028 -0.0085 116. (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 0.5587 -0.0174 0.0032 -0.4321 0.0085 0.7036 0.0572 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 0.4434 0.0079 -0.6461 0.0138 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 -0.0085 117. (0.17642) BD*( 2) B 6 - N 11 ( 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 -0.0386 0.0477 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 -0.0019 -0.0042 0.0000 0.0000 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 -0.8783 -0.0130 0.0000 0.0000 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 0.0295 0.0000 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 0.4391 0.0065 -0.7606 -0.0113 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 -0.0148 0.0256 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 -0.4391 -0.0065 -0.7606 -0.0113 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 0.0148 0.0256 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 90.0 118.6 90.0 120.9 2.3 90.0 294.5 4.1 5. BD ( 1) B 4 - N 9 90.0 1.4 90.0 359.1 2.3 90.0 185.5 4.1 6. BD ( 2) B 4 - N 9 90.0 1.4 0.0 0.0 90.0 0.0 0.0 90.0 7. BD ( 1) B 5 - N 7 90.0 241.4 90.0 239.1 2.3 90.0 65.5 4.1 8. BD ( 2) B 5 - N 7 90.0 241.4 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 5 - N 11 90.0 358.6 90.0 0.9 2.3 90.0 174.5 4.1 10. BD ( 1) B 6 - N 9 90.0 238.6 90.0 240.9 2.3 90.0 54.5 4.1 11. BD ( 1) B 6 - N 11 90.0 121.4 90.0 119.1 2.3 90.0 305.5 4.1 12. BD ( 2) B 6 - N 11 90.0 121.4 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) B 4 - N 9 90.0 1.4 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) B 5 - N 7 90.0 241.4 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 6 - N 11 90.0 121.4 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) 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 /110. BD*( 1) B 4 - N 9 3.38 0.91 0.050 1. BD ( 1) H 1 - B 6 /114. 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 /116. 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 /114. 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 ( 1) B 4 - N 9 / 55. RY*( 2) B 6 1.29 1.11 0.034 5. BD ( 1) B 4 - N 9 /106. BD*( 1) H 1 - B 6 1.52 1.20 0.038 5. BD ( 1) B 4 - N 9 /115. BD*( 1) B 6 - N 9 5.01 1.19 0.069 5. BD ( 1) B 4 - N 9 /116. BD*( 1) B 6 - N 11 0.63 1.19 0.025 5. BD ( 1) B 4 - N 9 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 5. BD ( 1) B 4 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 6. BD ( 2) B 4 - N 9 / 56. RY*( 3) B 6 0.95 1.85 0.039 6. BD ( 2) B 4 - N 9 / 60. RY*( 7) B 6 1.18 1.08 0.033 6. BD ( 2) B 4 - N 9 / 89. RY*( 2) H 10 0.74 2.54 0.040 6. BD ( 2) B 4 - N 9 /111. BD*( 2) B 4 - N 9 0.72 0.33 0.014 6. BD ( 2) B 4 - N 9 /117. BD*( 2) B 6 - N 11 37.57 0.33 0.100 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 /110. 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 ( 2) B 5 - N 7 / 36. RY*( 3) B 4 0.95 1.85 0.039 8. BD ( 2) B 5 - N 7 / 40. RY*( 7) B 4 1.18 1.08 0.033 8. BD ( 2) B 5 - N 7 / 75. RY*( 2) H 8 0.74 2.54 0.040 8. BD ( 2) B 5 - N 7 /111. BD*( 2) B 4 - N 9 37.57 0.33 0.100 8. BD ( 2) B 5 - N 7 /113. BD*( 2) B 5 - N 7 0.72 0.33 0.014 9. BD ( 1) B 5 - N 11 / 55. RY*( 2) B 6 1.29 1.11 0.034 9. BD ( 1) B 5 - N 11 /106. BD*( 1) H 1 - B 6 1.52 1.20 0.038 9. BD ( 1) B 5 - N 11 /115. BD*( 1) B 6 - N 9 0.63 1.19 0.025 9. BD ( 1) B 5 - N 11 /116. BD*( 1) B 6 - N 11 5.01 1.19 0.069 9. BD ( 1) B 5 - N 11 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 9. BD ( 1) B 5 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 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 /110. 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 ( 1) B 6 - N 11 / 45. RY*( 2) B 5 1.29 1.11 0.034 11. BD ( 1) B 6 - N 11 /107. BD*( 1) H 2 - B 5 1.52 1.20 0.038 11. BD ( 1) B 6 - N 11 /112. BD*( 1) B 5 - N 7 0.63 1.19 0.025 11. BD ( 1) B 6 - N 11 /114. BD*( 1) B 5 - N 11 5.01 1.19 0.069 11. BD ( 1) B 6 - N 11 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 11. BD ( 1) B 6 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 12. BD ( 2) B 6 - N 11 / 46. RY*( 3) B 5 0.95 1.85 0.039 12. BD ( 2) B 6 - N 11 / 50. RY*( 7) B 5 1.18 1.08 0.033 12. BD ( 2) B 6 - N 11 /103. RY*( 2) H 12 0.74 2.54 0.040 12. BD ( 2) B 6 - N 11 /113. BD*( 2) B 5 - N 7 37.57 0.33 0.100 12. BD ( 2) B 6 - N 11 /117. BD*( 2) B 6 - N 11 0.72 0.33 0.014 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 /110. 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 /114. 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 /110. 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 /116. 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 /114. 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 /116. 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 /116. 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 /110. BD*( 1) B 4 - N 9 2.03 7.16 0.108 18. CR ( 1) B 6 /114. 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 /110. 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 /114. BD*( 1) B 5 - N 11 0.75 14.64 0.094 21. CR ( 1) N 11 /116. BD*( 1) B 6 - N 11 0.75 14.64 0.094 111. BD*( 2) B 4 - N 9 / 36. RY*( 3) B 4 0.52 1.51 0.084 111. BD*( 2) B 4 - N 9 / 40. RY*( 7) B 4 1.61 0.75 0.104 113. BD*( 2) B 5 - N 7 / 46. RY*( 3) B 5 0.52 1.51 0.084 113. BD*( 2) B 5 - N 7 / 50. RY*( 7) B 5 1.61 0.75 0.104 117. BD*( 2) B 6 - N 11 / 56. RY*( 3) B 6 0.52 1.51 0.084 117. BD*( 2) B 6 - N 11 / 60. RY*( 7) B 6 1.61 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 6 1.98670 -0.40391 110(v),114(v),92(v),78(v) 2. BD ( 1) H 2 - B 5 1.98670 -0.40391 116(v),109(v),64(v),92(v) 3. BD ( 1) H 3 - B 4 1.98670 -0.40391 112(v),115(v),78(v),64(v) 4. BD ( 1) B 4 - N 7 1.98437 -0.68878 112(g),119(v),118(g),107(v) 45(v),114(v) 5. BD ( 1) B 4 - N 9 1.98437 -0.68878 115(g),118(v),119(g),106(v) 55(v),116(v) 6. BD ( 2) B 4 - N 9 1.82090 -0.27141 117(v),60(v),56(v),89(v) 111(g) 7. BD ( 1) B 5 - N 7 1.98437 -0.68878 109(g),120(v),118(g),108(v) 35(v),110(v) 8. BD ( 2) B 5 - N 7 1.82090 -0.27141 111(v),40(v),36(v),75(v) 113(g) 9. BD ( 1) B 5 - N 11 1.98437 -0.68878 116(g),118(v),120(g),106(v) 55(v),115(v) 10. BD ( 1) B 6 - N 9 1.98437 -0.68878 110(g),120(v),119(g),108(v) 35(v),109(v) 11. BD ( 1) B 6 - N 11 1.98437 -0.68878 114(g),119(v),120(g),107(v) 45(v),112(v) 12. BD ( 2) B 6 - N 11 1.82090 -0.27141 113(v),50(v),46(v),103(v) 117(g) 13. BD ( 1) N 7 - H 8 1.98494 -0.61481 110(v),114(v),109(g),112(g) 34(v),44(v) 14. BD ( 1) N 9 - H 10 1.98494 -0.61481 109(v),116(v),110(g),115(g) 54(v),34(v) 15. BD ( 1) N 11 - H 12 1.98494 -0.61481 112(v),115(v),114(g),116(g) 44(v),54(v) 16. CR ( 1) B 4 1.99917 -6.65240 112(v),115(v),118(v),119(v) 17. CR ( 1) B 5 1.99917 -6.65240 109(v),116(v),118(v),120(v) 18. CR ( 1) B 6 1.99917 -6.65240 110(v),114(v),119(v),120(v) 19. CR ( 1) N 7 1.99943 -14.13091 45(v),35(v),109(g),112(g) 20. CR ( 1) N 9 1.99943 -14.13091 35(v),55(v),110(g),115(g) 21. CR ( 1) N 11 1.99943 -14.13091 55(v),45(v),114(g),116(g) 22. RY*( 1) H 1 0.00025 0.73516 23. RY*( 2) H 1 0.00001 2.96291 24. RY*( 3) H 1 0.00001 2.39949 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00025 0.73516 27. RY*( 2) H 2 0.00001 2.54043 28. RY*( 3) H 2 0.00001 2.82197 29. RY*( 4) H 2 0.00001 2.22599 30. RY*( 1) H 3 0.00025 0.73516 31. RY*( 2) H 3 0.00001 2.54043 32. RY*( 3) H 3 0.00001 2.82197 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) B 4 0.00332 0.91858 35. RY*( 2) B 4 0.00272 0.42621 36. RY*( 3) B 4 0.00202 1.57582 37. RY*( 4) B 4 0.00072 0.92319 38. RY*( 5) B 4 0.00042 2.00914 39. RY*( 6) B 4 0.00021 2.78016 40. RY*( 7) B 4 0.00012 0.80958 41. RY*( 8) B 4 0.00000 1.14509 42. RY*( 9) B 4 0.00000 2.16630 43. RY*( 10) B 4 0.00001 1.89147 44. RY*( 1) B 5 0.00332 0.91858 45. RY*( 2) B 5 0.00272 0.42621 46. RY*( 3) B 5 0.00202 1.57582 47. RY*( 4) B 5 0.00072 0.92319 48. RY*( 5) B 5 0.00042 2.00914 49. RY*( 6) B 5 0.00021 2.78016 50. RY*( 7) B 5 0.00012 0.80958 51. RY*( 8) B 5 0.00000 1.14509 52. RY*( 9) B 5 0.00000 2.16630 53. RY*( 10) B 5 0.00001 1.89147 54. RY*( 1) B 6 0.00332 0.91858 55. RY*( 2) B 6 0.00272 0.42621 56. RY*( 3) B 6 0.00202 1.57582 57. RY*( 4) B 6 0.00072 0.92319 58. RY*( 5) B 6 0.00042 2.00914 59. RY*( 6) B 6 0.00021 2.78016 60. RY*( 7) B 6 0.00012 0.80958 61. RY*( 8) B 6 0.00000 2.16868 62. RY*( 9) B 6 0.00000 1.14509 63. RY*( 10) B 6 0.00001 1.88909 64. RY*( 1) N 7 0.00156 1.47234 65. RY*( 2) N 7 0.00095 1.19047 66. RY*( 3) N 7 0.00010 2.12622 67. RY*( 4) N 7 0.00009 1.25323 68. RY*( 5) N 7 0.00004 1.98338 69. RY*( 6) N 7 0.00003 2.50513 70. RY*( 7) N 7 0.00002 3.43924 71. RY*( 8) N 7 0.00000 1.51081 72. RY*( 9) N 7 0.00001 2.49542 73. RY*( 10) N 7 0.00001 2.22088 74. RY*( 1) H 8 0.00102 0.69909 75. RY*( 2) H 8 0.00039 2.26814 76. RY*( 3) H 8 0.00035 2.51076 77. RY*( 4) H 8 0.00001 3.01255 78. RY*( 1) N 9 0.00156 1.47234 79. RY*( 2) N 9 0.00095 1.19047 80. RY*( 3) N 9 0.00010 2.12622 81. RY*( 4) N 9 0.00009 1.25323 82. RY*( 5) N 9 0.00004 1.98338 83. RY*( 6) N 9 0.00003 2.50513 84. RY*( 7) N 9 0.00002 3.44271 85. RY*( 8) N 9 0.00000 1.51081 86. RY*( 9) N 9 0.00001 2.49078 87. RY*( 10) N 9 0.00001 2.22204 88. RY*( 1) H 10 0.00102 0.69909 89. RY*( 2) H 10 0.00039 2.26814 90. RY*( 3) H 10 0.00035 2.51076 91. RY*( 4) H 10 0.00001 3.01255 92. RY*( 1) N 11 0.00156 1.47234 93. RY*( 2) N 11 0.00095 1.19047 94. RY*( 3) N 11 0.00010 2.12622 95. RY*( 4) N 11 0.00009 1.25323 96. RY*( 5) N 11 0.00004 1.98338 97. RY*( 6) N 11 0.00003 2.50513 98. RY*( 7) N 11 0.00002 3.44271 99. RY*( 8) N 11 0.00000 1.51081 100. RY*( 9) N 11 0.00001 2.49078 101. RY*( 10) N 11 0.00001 2.22204 102. RY*( 1) H 12 0.00102 0.69909 103. RY*( 2) H 12 0.00039 2.26814 104. RY*( 3) H 12 0.00035 2.51076 105. RY*( 4) H 12 0.00001 3.01255 106. BD*( 1) H 1 - B 6 0.00614 0.50970 107. BD*( 1) H 2 - B 5 0.00614 0.50970 108. BD*( 1) H 3 - B 4 0.00614 0.50970 109. BD*( 1) B 4 - N 7 0.01540 0.50538 110. BD*( 1) B 4 - N 9 0.01540 0.50538 111. BD*( 2) B 4 - N 9 0.17642 0.06326 117(v),113(v),40(g),36(g) 112. BD*( 1) B 5 - N 7 0.01540 0.50538 113. BD*( 2) B 5 - N 7 0.17642 0.06326 117(v),111(v),50(g),46(g) 114. BD*( 1) B 5 - N 11 0.01540 0.50538 115. BD*( 1) B 6 - N 9 0.01540 0.50538 116. BD*( 1) B 6 - N 11 0.01540 0.50538 117. BD*( 2) B 6 - N 11 0.17642 0.06326 113(v),111(v),60(g),56(g) 118. BD*( 1) N 7 - H 8 0.01234 0.49146 119. BD*( 1) N 9 - H 10 0.01234 0.49146 120. BD*( 1) N 11 - H 12 0.01234 0.49146 ------------------------------- Total Lewis 41.27964 ( 98.2849%) Valence non-Lewis 0.67710 ( 1.6121%) 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 --- -15.3480 -15.3480 -12.7393 -0.0158 -0.0107 -0.0107 Low frequencies --- 288.9049 288.9049 403.7235 Diagonal vibrational polarizability: 7.3595585 7.3602055 14.1966672 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" A" Frequencies -- 288.9004 288.9004 403.7235 Red. masses -- 2.9294 2.9294 1.9264 Frc consts -- 0.1441 0.1441 0.1850 IR Inten -- 0.0000 0.0000 23.8917 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.69 0.00 0.00 -0.06 0.00 0.00 0.53 2 1 0.00 0.00 -0.40 0.00 0.00 -0.57 0.00 0.00 0.53 3 1 0.00 0.00 -0.30 0.00 0.00 0.63 0.00 0.00 0.53 4 5 0.00 0.00 -0.10 0.00 0.00 0.20 0.00 0.00 0.10 5 5 0.00 0.00 -0.13 0.00 0.00 -0.19 0.00 0.00 0.10 6 5 0.00 0.00 0.23 0.00 0.00 -0.02 0.00 0.00 0.10 7 7 0.00 0.00 0.24 0.00 0.00 -0.02 0.00 0.00 -0.13 8 1 0.00 0.00 0.27 0.00 0.00 -0.02 0.00 0.00 0.16 9 7 0.00 0.00 -0.14 0.00 0.00 -0.20 0.00 0.00 -0.13 10 1 0.00 0.00 -0.15 0.00 0.00 -0.22 0.00 0.00 0.16 11 7 0.00 0.00 -0.10 0.00 0.00 0.22 0.00 0.00 -0.13 12 1 0.00 0.00 -0.11 0.00 0.00 0.24 0.00 0.00 0.16 4 5 6 E' E' E" Frequencies -- 524.8196 524.8196 708.6206 Red. masses -- 6.4508 6.4508 1.1571 Frc consts -- 1.0469 1.0469 0.3423 IR Inten -- 0.6367 0.6364 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.22 0.00 0.31 -0.12 0.00 0.00 0.00 0.13 2 1 0.09 0.27 0.00 0.27 -0.20 0.00 0.00 0.00 -0.07 3 1 0.17 0.31 0.00 0.22 -0.12 0.00 0.00 0.00 -0.06 4 5 0.18 0.31 0.00 -0.11 0.07 0.00 0.00 0.00 0.02 5 5 -0.19 0.11 0.00 0.10 -0.30 0.00 0.00 0.00 0.03 6 5 0.17 -0.11 0.00 0.32 0.06 0.00 0.00 0.00 -0.05 7 7 -0.18 0.16 0.00 -0.32 -0.09 0.00 0.00 0.00 0.07 8 1 -0.17 -0.16 0.00 -0.32 0.09 0.00 0.00 0.00 -0.80 9 7 0.23 -0.09 0.00 -0.08 0.32 0.00 0.00 0.00 -0.04 10 1 -0.04 -0.24 0.00 -0.23 0.22 0.00 0.00 0.00 0.44 11 7 -0.19 -0.31 0.00 0.15 -0.10 0.00 0.00 0.00 -0.03 12 1 -0.18 -0.31 0.00 -0.16 0.08 0.00 0.00 0.00 0.36 7 8 9 E" A" A' Frequencies -- 708.6206 730.9517 864.5377 Red. masses -- 1.1571 1.2620 7.4080 Frc consts -- 0.3423 0.3973 3.2623 IR Inten -- 0.0000 60.1629 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.00 0.00 0.08 -0.02 0.00 0.00 2 1 0.00 0.00 0.11 0.00 0.00 0.08 0.01 -0.02 0.00 3 1 0.00 0.00 -0.12 0.00 0.00 0.08 0.01 0.02 0.00 4 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.01 0.00 5 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 -0.01 0.00 6 5 0.00 0.00 0.00 0.00 0.00 -0.09 -0.01 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.02 0.41 0.00 0.00 8 1 0.00 0.00 -0.05 0.00 0.00 0.56 0.41 0.00 0.00 9 7 0.00 0.00 0.06 0.00 0.00 0.02 -0.20 0.35 0.00 10 1 0.00 0.00 -0.67 0.00 0.00 0.56 -0.21 0.36 0.00 11 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.20 -0.35 0.00 12 1 0.00 0.00 0.71 0.00 0.00 0.56 -0.21 -0.36 0.00 10 11 12 E" E" A" Frequencies -- 927.7523 927.7523 936.9385 Red. masses -- 1.4789 1.4789 1.4551 Frc consts -- 0.7500 0.7500 0.7526 IR Inten -- 0.0000 0.0000 235.5745 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.60 0.00 0.00 -0.49 0.00 0.00 0.49 2 1 0.00 0.00 -0.12 0.00 0.00 0.77 0.00 0.00 0.49 3 1 0.00 0.00 0.72 0.00 0.00 -0.28 0.00 0.00 0.49 4 5 0.00 0.00 -0.16 0.00 0.00 0.06 0.00 0.00 -0.10 5 5 0.00 0.00 0.03 0.00 0.00 -0.16 0.00 0.00 -0.10 6 5 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 -0.10 7 7 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 8 1 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 -0.27 9 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 10 1 0.00 0.00 -0.03 0.00 0.00 0.18 0.00 0.00 -0.27 11 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 12 1 0.00 0.00 0.17 0.00 0.00 -0.06 0.00 0.00 -0.27 13 14 15 E' E' A' Frequencies -- 944.6291 944.6291 945.0314 Red. masses -- 1.6464 1.6464 5.7229 Frc consts -- 0.8656 0.8656 3.0113 IR Inten -- 0.0042 0.0043 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.00 0.00 0.00 0.70 0.00 -0.42 0.00 0.00 2 1 0.49 0.36 0.00 0.36 0.07 0.00 0.21 -0.36 0.00 3 1 0.49 -0.36 0.00 -0.36 0.07 0.00 0.21 0.36 0.00 4 5 0.05 -0.10 0.00 -0.10 -0.07 0.00 0.20 0.34 0.00 5 5 0.05 0.10 0.00 0.10 -0.07 0.00 0.20 -0.34 0.00 6 5 -0.13 0.00 0.00 0.00 0.11 0.00 -0.40 0.00 0.00 7 7 -0.09 0.00 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 8 1 -0.10 0.00 0.00 0.00 0.32 0.00 0.01 0.00 0.00 9 7 0.01 0.06 0.00 0.06 -0.05 0.00 0.00 -0.01 0.00 10 1 0.22 0.18 0.00 0.18 0.01 0.00 -0.01 0.01 0.00 11 7 0.01 -0.06 0.00 -0.06 -0.05 0.00 0.00 0.01 0.00 12 1 0.22 -0.18 0.00 -0.18 0.01 0.00 -0.01 -0.01 0.00 16 17 18 A' E' E' Frequencies -- 1051.7780 1080.6022 1080.6022 Red. masses -- 1.0304 1.2588 1.2588 Frc consts -- 0.6716 0.8661 0.8661 IR Inten -- 0.0000 0.2089 0.2091 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.49 0.00 0.02 -0.48 0.00 -0.05 -0.20 0.00 2 1 -0.43 -0.25 0.00 -0.03 -0.08 0.00 -0.45 -0.25 0.00 3 1 0.43 -0.25 0.00 0.34 -0.23 0.00 -0.29 0.12 0.00 4 5 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.03 -0.03 0.00 5 5 0.01 0.00 0.00 0.02 -0.05 0.00 -0.02 -0.01 0.00 6 5 0.00 -0.01 0.00 0.02 -0.02 0.00 -0.05 -0.01 0.00 7 7 0.00 0.02 0.00 0.01 0.09 0.00 -0.03 0.04 0.00 8 1 0.00 0.30 0.00 0.01 0.57 0.00 -0.03 0.23 0.00 9 7 -0.02 -0.01 0.00 0.03 -0.02 0.00 0.08 0.05 0.00 10 1 -0.26 -0.15 0.00 0.09 0.01 0.00 0.53 0.31 0.00 11 7 0.02 -0.01 0.00 -0.08 0.02 0.00 0.04 -0.05 0.00 12 1 0.26 -0.15 0.00 -0.43 0.23 0.00 0.31 -0.21 0.00 19 20 21 A' A' E' Frequencies -- 1245.7050 1313.9996 1400.2232 Red. masses -- 4.3076 1.4726 1.9473 Frc consts -- 3.9383 1.4980 2.2494 IR Inten -- 0.0000 0.0000 10.6696 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.28 0.00 0.00 -0.25 0.00 0.03 -0.44 0.00 2 1 0.25 0.14 0.00 0.21 0.12 0.00 -0.04 -0.14 0.00 3 1 -0.25 0.14 0.00 -0.21 0.12 0.00 0.26 -0.23 0.00 4 5 0.25 -0.14 0.00 -0.01 0.01 0.00 -0.16 0.03 0.00 5 5 -0.25 -0.14 0.00 0.01 0.01 0.00 0.07 -0.04 0.00 6 5 0.00 0.29 0.00 0.00 -0.01 0.00 0.02 0.19 0.00 7 7 0.00 0.15 0.00 0.00 -0.11 0.00 0.02 0.07 0.00 8 1 0.00 0.39 0.00 0.00 0.51 0.00 0.03 -0.58 0.00 9 7 -0.13 -0.07 0.00 0.09 0.05 0.00 0.05 -0.06 0.00 10 1 -0.33 -0.19 0.00 -0.44 -0.26 0.00 -0.07 -0.14 0.00 11 7 0.13 -0.07 0.00 -0.09 0.05 0.00 -0.07 -0.02 0.00 12 1 0.33 -0.19 0.00 0.44 -0.26 0.00 0.36 -0.28 0.00 22 23 24 E' E' E' Frequencies -- 1400.2232 1492.4284 1492.4284 Red. masses -- 1.9473 4.2430 4.2430 Frc consts -- 2.2494 5.5681 5.5681 IR Inten -- 10.6666 494.2122 494.2197 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.14 0.00 0.15 0.16 0.00 0.12 -0.19 0.00 2 1 -0.40 -0.21 0.00 0.01 -0.21 0.00 -0.24 -0.05 0.00 3 1 -0.31 0.09 0.00 -0.23 0.10 0.00 0.06 0.19 0.00 4 5 0.09 -0.12 0.00 0.21 -0.15 0.00 0.12 0.13 0.00 5 5 0.16 0.11 0.00 0.16 -0.09 0.00 0.18 0.18 0.00 6 5 -0.07 0.06 0.00 0.13 -0.17 0.00 0.11 0.21 0.00 7 7 -0.08 0.02 0.00 -0.07 0.18 0.00 -0.06 -0.22 0.00 8 1 -0.09 -0.18 0.00 -0.07 -0.38 0.00 -0.06 0.47 0.00 9 7 0.05 0.05 0.00 -0.13 0.02 0.00 -0.21 -0.16 0.00 10 1 -0.53 -0.28 0.00 0.15 0.18 0.00 0.51 0.25 0.00 11 7 0.01 -0.08 0.00 -0.24 0.15 0.00 -0.08 -0.06 0.00 12 1 -0.39 0.15 0.00 0.53 -0.29 0.00 0.03 -0.13 0.00 25 26 27 E' E' A' Frequencies -- 2640.8226 2640.8226 2650.7469 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5145 4.5145 4.5577 IR Inten -- 283.6809 283.6487 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.00 0.00 0.81 0.00 0.00 0.57 0.00 0.00 2 1 -0.37 0.65 0.00 0.16 -0.28 0.00 -0.29 0.50 0.00 3 1 0.33 0.56 0.00 0.24 0.42 0.00 -0.29 -0.50 0.00 4 5 -0.03 -0.05 0.00 -0.02 -0.04 0.00 0.03 0.05 0.00 5 5 0.04 -0.06 0.00 -0.01 0.03 0.00 0.03 -0.05 0.00 6 5 0.01 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 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 0.01 0.00 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 0.00 0.00 0.00 0.01 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 0.00 -0.01 0.00 28 29 30 A' E' E' Frequencies -- 3641.7278 3643.5520 3643.5520 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4140 8.4171 8.4171 IR Inten -- 0.0000 39.7027 39.7070 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 -0.04 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 8 1 0.58 0.00 0.00 0.81 0.00 0.00 0.05 0.00 0.00 9 7 0.02 -0.04 0.00 -0.01 0.02 0.00 -0.03 0.05 0.00 10 1 -0.29 0.50 0.00 0.18 -0.32 0.00 0.36 -0.63 0.00 11 7 0.02 0.04 0.00 -0.02 -0.03 0.00 0.03 0.04 0.00 12 1 -0.29 -0.50 0.00 0.22 0.39 0.00 -0.34 -0.59 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 -- 342.49599 342.49599 684.99198 X 0.70711 0.70711 0.00000 Y 0.70711 -0.70711 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.25289 0.25289 0.12645 Rotational constants (GHZ): 5.26938 5.26938 2.63469 Zero-point vibrational energy 245771.8 (Joules/Mol) 58.74088 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.66 415.66 580.87 755.10 755.10 (Kelvin) 1019.55 1019.55 1051.68 1243.88 1334.83 1334.83 1348.04 1359.11 1359.11 1359.69 1513.27 1554.74 1554.74 1792.29 1890.55 2014.61 2014.61 2147.27 2147.27 3799.55 3799.55 3813.83 5239.63 5242.25 5242.25 Zero-point correction= 0.093610 (Hartree/Particle) Thermal correction to Energy= 0.098824 Thermal correction to Enthalpy= 0.099769 Thermal correction to Gibbs Free Energy= 0.066518 Sum of electronic and zero-point Energies= -242.590973 Sum of electronic and thermal Energies= -242.585758 Sum of electronic and thermal Enthalpies= -242.584814 Sum of electronic and thermal Free Energies= -242.618064 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.013 20.457 69.982 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 23.705 Vibrational 60.236 14.495 7.184 Vibration 1 0.685 1.694 1.480 Vibration 2 0.685 1.694 1.480 Vibration 3 0.769 1.462 0.949 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.253526D-30 -30.595978 -70.449843 Total V=0 0.289289D+13 12.461332 28.693276 Vib (Bot) 0.261180D-42 -42.583060 -98.051120 Vib (Bot) 1 0.662331D+00 -0.178925 -0.411989 Vib (Bot) 2 0.662331D+00 -0.178925 -0.411989 Vib (Bot) 3 0.440275D+00 -0.356276 -0.820356 Vib (Bot) 4 0.306199D+00 -0.513996 -1.183519 Vib (Bot) 5 0.306199D+00 -0.513996 -1.183519 Vib (V=0) 0.298023D+01 0.474250 1.092000 Vib (V=0) 1 0.132987D+01 0.123809 0.285081 Vib (V=0) 2 0.132987D+01 0.123809 0.285081 Vib (V=0) 3 0.116621D+01 0.066778 0.153763 Vib (V=0) 4 0.108631D+01 0.035953 0.082786 Vib (V=0) 5 0.108631D+01 0.035953 0.082786 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.338239D+05 4.529223 10.428922 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000315 -0.000081325 0.000000000 2 1 0.000070587 0.000040390 0.000000000 3 1 -0.000070272 0.000040935 0.000000000 4 5 0.000090913 -0.000046316 0.000000000 5 5 -0.000085568 -0.000055575 0.000000000 6 5 -0.000005346 0.000101892 0.000000000 7 7 0.000010528 0.000092338 0.000000000 8 1 0.000003834 0.000008448 0.000000000 9 7 -0.000085231 -0.000037051 0.000000000 10 1 -0.000009233 -0.000000904 0.000000000 11 7 0.000074703 -0.000055287 0.000000000 12 1 0.000005399 -0.000007544 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101892 RMS 0.000046321 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 --- 0.00858 0.00858 0.01374 0.02643 0.03929 Eigenvalues --- 0.03929 0.04348 0.04704 0.04704 0.05458 Eigenvalues --- 0.05458 0.08136 0.08136 0.13849 0.16553 Eigenvalues --- 0.16553 0.17010 0.17471 0.22359 0.32876 Eigenvalues --- 0.32876 0.60020 0.60020 0.71553 0.74265 Eigenvalues --- 0.99832 0.99832 1.15158 1.15158 1.15393 Angle between quadratic step and forces= 41.87 degrees. ClnCor: largest displacement from symmetrization is 6.37D-13 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 6. TrRot= 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00006 0.00005 0.00005 Y1 -4.99982 -0.00008 0.00000 -0.00028 -0.00028 -5.00010 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 4.32997 0.00007 0.00000 0.00021 0.00021 4.33019 Y2 2.49991 0.00004 0.00000 0.00019 0.00018 2.50010 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -4.32997 -0.00007 0.00000 -0.00027 -0.00027 -4.33024 Y3 2.49991 0.00004 0.00000 0.00008 0.00009 2.50000 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.37435 0.00009 0.00000 0.00006 0.00007 -2.37429 Y4 1.37083 -0.00005 0.00000 -0.00003 -0.00002 1.37081 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 2.37435 -0.00009 0.00000 -0.00005 -0.00005 2.37430 Y5 1.37083 -0.00006 0.00000 -0.00004 -0.00005 1.37079 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 Y6 -2.74167 0.00010 0.00000 0.00007 0.00007 -2.74160 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 Y7 2.66325 0.00009 0.00000 0.00024 0.00024 2.66349 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 0.00000 0.00000 0.00003 0.00004 0.00004 Y8 4.57130 0.00001 0.00000 0.00025 0.00025 4.57155 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -2.30644 -0.00009 0.00000 -0.00022 -0.00022 -2.30666 Y9 -1.33162 -0.00004 0.00000 -0.00011 -0.00011 -1.33173 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -3.95886 -0.00001 0.00000 -0.00023 -0.00023 -3.95910 Y10 -2.28565 0.00000 0.00000 -0.00009 -0.00009 -2.28574 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.30644 0.00007 0.00000 0.00020 0.00020 2.30664 Y11 -1.33162 -0.00006 0.00000 -0.00013 -0.00014 -1.33176 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 3.95886 0.00001 0.00000 0.00020 0.00019 3.95906 Y12 -2.28565 -0.00001 0.00000 -0.00015 -0.00016 -2.28581 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-8.156732D-08 Optimization completed. -- Stationary point found. 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09091,0.00004632,0.,0.00008557,0.00005558,0.,0.00000535,-0.00010189,0. ,-0.00001053,-0.00009234,0.,-0.00000383,-0.00000845,0.,0.00008523,0.00 003705,0.,0.00000923,0.00000090,0.,-0.00007470,0.00005529,0.,-0.000005 40,0.00000754,0.|||@ IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 25 15:39:46 2018.