Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8292. 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 10-May-2018 ****************************************** %chk=H:\2ndYearLab2\2mac716_borazine_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.09512 -1.20962 0. H 0. -2.64574 0. H 2.09512 -1.20962 0. H 2.29127 1.32287 0. H 0. 2.41924 0. H -2.29127 1.32287 0. B 1.25661 0.72551 0. B 0. -1.45101 0. B -1.25661 0.72551 0. N 0. 1.4094 0. N 1.22058 -0.7047 0. N -1.22058 -0.7047 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.095119 -1.209617 0.000000 2 1 0 0.000000 -2.645735 0.000000 3 1 0 2.095119 -1.209617 0.000000 4 1 0 2.291274 1.322868 0.000000 5 1 0 0.000000 2.419235 0.000000 6 1 0 -2.291274 1.322868 0.000000 7 5 0 1.256613 0.725506 0.000000 8 5 0 0.000000 -1.451012 0.000000 9 5 0 -1.256613 0.725506 0.000000 10 7 0 0.000000 1.409399 0.000000 11 7 0 1.220575 -0.704700 0.000000 12 7 0 -1.220575 -0.704700 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540071 0.000000 3 H 4.190238 2.540071 0.000000 4 H 5.064970 4.582548 2.540070 0.000000 5 H 4.190238 5.064970 4.190238 2.540070 0.000000 6 H 2.540070 4.582548 5.064970 4.582548 2.540070 7 B 3.870247 3.597825 2.108979 1.194724 2.108979 8 B 2.108980 1.194723 2.108980 3.597825 3.870247 9 B 2.108979 3.597825 3.870247 3.597825 2.108979 10 N 3.353918 4.055134 3.353918 2.292907 1.009836 11 N 3.353918 2.292906 1.009836 2.292908 3.353919 12 N 1.009836 2.292906 3.353918 4.055134 3.353919 6 7 8 9 10 6 H 0.000000 7 B 3.597825 0.000000 8 B 3.597825 2.513226 0.000000 9 B 1.194724 2.513226 2.513226 0.000000 10 N 2.292907 1.430659 2.860411 1.430659 0.000000 11 N 4.055134 1.430660 1.430659 2.860411 2.441151 12 N 2.292908 2.860411 1.430659 1.430660 2.441151 11 12 11 N 0.000000 12 N 2.441150 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.095119 -1.209617 0.000000 2 1 0 0.000000 -2.645735 0.000000 3 1 0 -2.095119 -1.209617 0.000000 4 1 0 -2.291274 1.322867 0.000000 5 1 0 0.000000 2.419235 0.000000 6 1 0 2.291274 1.322867 0.000000 7 5 0 -1.256613 0.725506 0.000000 8 5 0 0.000000 -1.451012 0.000000 9 5 0 1.256613 0.725506 0.000000 10 7 0 0.000000 1.409399 0.000000 11 7 0 -1.220575 -0.704700 0.000000 12 7 0 1.220575 -0.704700 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2686165 5.2686165 2.6343082 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 197.7463494173 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33473238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684587349 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33413847. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.45D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 5.80D+00 6.87D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.86D-01 8.93D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.34D-03 9.40D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 2.46D-05 8.63D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.27D-07 5.03D-05. 12 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 4.35D-10 4.22D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 5.75D-13 1.27D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 105 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 -- -14.31545 -14.31545 -14.31545 -6.74677 -6.74676 Alpha occ. eigenvalues -- -6.74676 -0.88850 -0.83509 -0.83509 -0.55127 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43396 -0.43396 -0.43196 Alpha occ. eigenvalues -- -0.38652 -0.36129 -0.31997 -0.31997 -0.27588 Alpha occ. eigenvalues -- -0.27588 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08952 0.11823 0.11823 Alpha virt. eigenvalues -- 0.12499 0.16908 0.19646 0.19646 0.24251 Alpha virt. eigenvalues -- 0.27184 0.27184 0.28710 0.34568 0.34568 Alpha virt. eigenvalues -- 0.42110 0.45490 0.45490 0.47914 0.47914 Alpha virt. eigenvalues -- 0.50080 0.55303 0.55303 0.63679 0.67014 Alpha virt. eigenvalues -- 0.76396 0.76396 0.79021 0.79021 0.83801 Alpha virt. eigenvalues -- 0.83801 0.87429 0.88026 0.88502 0.88915 Alpha virt. eigenvalues -- 0.88915 1.02091 1.07228 1.07228 1.09349 Alpha virt. eigenvalues -- 1.11087 1.12908 1.20954 1.20954 1.24715 Alpha virt. eigenvalues -- 1.24715 1.30861 1.30861 1.31040 1.42175 Alpha virt. eigenvalues -- 1.42175 1.49858 1.66272 1.74474 1.74474 Alpha virt. eigenvalues -- 1.80270 1.80270 1.84793 1.84793 1.91397 Alpha virt. eigenvalues -- 1.93284 1.93284 1.98917 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29920 2.32527 2.33065 2.33065 2.34746 Alpha virt. eigenvalues -- 2.34746 2.35652 2.37694 2.37694 2.44118 Alpha virt. eigenvalues -- 2.47245 2.49631 2.49631 2.59831 2.59831 Alpha virt. eigenvalues -- 2.71131 2.71131 2.73524 2.90063 2.90063 Alpha virt. eigenvalues -- 2.90146 3.11324 3.14838 3.14838 3.15245 Alpha virt. eigenvalues -- 3.44226 3.44226 3.56570 3.62909 3.62909 Alpha virt. eigenvalues -- 4.02036 4.16615 4.16615 4.31316 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31545 -14.31545 -14.31545 -6.74677 -6.74676 1 1 H 1S -0.00015 -0.00009 0.00014 -0.00022 -0.00002 2 2S 0.00027 0.00016 -0.00033 0.00026 -0.00040 3 3PX -0.00007 -0.00004 0.00003 -0.00021 0.00004 4 3PY 0.00004 0.00002 -0.00002 0.00012 -0.00034 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00000 7 2S 0.00000 0.00000 0.00006 0.00411 0.00000 8 3PX 0.00001 0.00000 0.00000 0.00000 -0.00009 9 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00015 -0.00009 0.00014 -0.00022 0.00002 12 2S -0.00027 0.00016 -0.00033 0.00026 0.00040 13 3PX -0.00007 0.00004 -0.00003 0.00021 0.00004 14 3PY -0.00004 0.00002 -0.00002 0.00012 0.00034 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00001 0.00000 0.00001 -0.00061 -0.00051 17 2S 0.00000 0.00000 0.00006 0.00411 -0.00031 18 3PX -0.00001 -0.00001 -0.00002 -0.00001 0.00010 19 3PY 0.00001 0.00000 0.00001 0.00001 -0.00011 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00017 0.00014 -0.00022 0.00000 22 2S 0.00000 -0.00031 -0.00033 0.00026 0.00000 23 3PX 0.00001 0.00000 0.00000 0.00000 -0.00056 24 3PY 0.00000 0.00009 0.00004 -0.00024 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00001 0.00000 0.00001 -0.00061 0.00051 27 2S 0.00000 0.00000 0.00006 0.00411 0.00031 28 3PX -0.00001 0.00001 0.00002 0.00001 0.00010 29 3PY -0.00001 0.00000 0.00001 0.00001 0.00011 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.57325 0.70198 32 2S 0.00010 0.00006 0.00022 0.03277 0.03997 33 2PX 0.00001 0.00028 0.00025 0.00139 0.00105 34 2PY -0.00028 0.00032 -0.00015 -0.00080 -0.00054 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00041 -0.00024 -0.00054 -0.00460 -0.00844 37 3PX -0.00002 -0.00022 -0.00007 0.00490 -0.00198 38 3PY 0.00022 -0.00023 0.00004 -0.00283 0.00169 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00002 0.00019 0.00011 -0.00456 -0.00672 41 4YY 0.00021 -0.00008 0.00021 -0.00478 -0.00603 42 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 -0.00726 43 4XY 0.00000 0.00013 0.00009 -0.00022 0.00025 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00001 0.57325 0.00000 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 9 B 1S 0.00000 0.00000 0.00001 0.57325 -0.70198 62 2S -0.00010 0.00006 0.00022 0.03277 -0.03997 63 2PX 0.00001 -0.00028 -0.00025 -0.00139 0.00105 64 2PY 0.00028 0.00032 -0.00015 -0.00080 0.00054 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00041 -0.00024 -0.00054 -0.00460 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0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 108 2PX 0.00000 -0.00003 -0.00011 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 3S 0.00001 -0.00031 -0.00125 0.00000 0.00000 112 3PX 0.00005 -0.00111 -0.00199 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00038 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 115 4XX 0.00000 0.00001 0.00005 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.41249 97 3PX 0.00000 0.09581 98 3PY 0.00000 0.00000 0.09664 99 3PZ 0.00000 0.00000 0.00000 0.32853 100 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 101 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 102 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00001 0.00005 0.00000 0.00000 0.00000 107 2S -0.00031 -0.00111 0.00000 0.00000 0.00001 108 2PX -0.00125 -0.00199 0.00000 0.00000 0.00005 109 2PY 0.00000 0.00000 0.00038 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 111 3S -0.00110 -0.00397 0.00000 0.00000 0.00031 112 3PX -0.00397 -0.00415 0.00000 0.00000 0.00055 113 3PY 0.00000 0.00000 0.00207 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 115 4XX 0.00031 0.00055 0.00000 0.00000 0.00000 116 4YY -0.00005 -0.00009 0.00000 0.00000 0.00000 117 4ZZ -0.00001 -0.00004 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4YY 0.00049 102 4ZZ 0.00010 0.00060 103 4XY 0.00000 0.00000 0.00065 104 4XZ 0.00000 0.00000 0.00000 0.00007 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00005 -0.00001 0.00000 0.00000 0.00000 112 3PX -0.00009 -0.00004 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 N 1S 2.06025 107 2S -0.02569 0.38290 108 2PX 0.00000 0.00000 0.50628 109 2PY 0.00000 0.00000 0.00000 0.53798 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 111 3S -0.03114 0.30357 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.11308 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11646 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 115 4XX -0.00074 -0.00332 0.00000 0.00000 0.00000 116 4YY -0.00076 -0.00306 0.00000 0.00000 0.00000 117 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.41249 112 3PX 0.00000 0.09581 113 3PY 0.00000 0.00000 0.09664 114 3PZ 0.00000 0.00000 0.00000 0.32853 115 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 116 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 117 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00049 117 4ZZ 0.00010 0.00060 118 4XY 0.00000 0.00000 0.00065 119 4XZ 0.00000 0.00000 0.00000 0.00007 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 Gross orbital populations: 1 1 1 H 1S 0.52083 2 2S 0.20154 3 3PX 0.01221 4 3PY 0.00807 5 3PZ 0.00699 6 2 H 1S 0.52881 7 2S 0.55179 8 3PX 0.00042 9 3PY 0.00513 10 3PZ 0.00052 11 3 H 1S 0.52083 12 2S 0.20154 13 3PX 0.01221 14 3PY 0.00807 15 3PZ 0.00699 16 4 H 1S 0.52881 17 2S 0.55179 18 3PX 0.00395 19 3PY 0.00160 20 3PZ 0.00052 21 5 H 1S 0.52083 22 2S 0.20154 23 3PX 0.00600 24 3PY 0.01428 25 3PZ 0.00699 26 6 H 1S 0.52881 27 2S 0.55179 28 3PX 0.00395 29 3PY 0.00160 30 3PZ 0.00052 31 7 B 1S 1.99177 32 2S 0.54680 33 2PX 0.63453 34 2PY 0.61132 35 2PZ 0.25164 36 3S 0.24545 37 3PX 0.09913 38 3PY 0.05926 39 3PZ 0.16728 40 4XX 0.02597 41 4YY 0.02926 42 4ZZ -0.02133 43 4XY 0.02978 44 4XZ 0.00820 45 4YZ 0.01361 46 8 B 1S 1.99177 47 2S 0.54680 48 2PX 0.59971 49 2PY 0.64614 50 2PZ 0.25164 51 3S 0.24545 52 3PX 0.03932 53 3PY 0.11906 54 3PZ 0.16728 55 4XX 0.02927 56 4YY 0.02268 57 4ZZ -0.02133 58 4XY 0.03307 59 4XZ 0.01631 60 4YZ 0.00549 61 9 B 1S 1.99177 62 2S 0.54680 63 2PX 0.63453 64 2PY 0.61132 65 2PZ 0.25164 66 3S 0.24545 67 3PX 0.09913 68 3PY 0.05926 69 3PZ 0.16728 70 4XX 0.02597 71 4YY 0.02926 72 4ZZ -0.02133 73 4XY 0.02978 74 4XZ 0.00820 75 4YZ 0.01361 76 10 N 1S 1.99164 77 2S 0.77183 78 2PX 0.88744 79 2PY 0.80673 80 2PZ 0.86380 81 3S 0.79863 82 3PX 0.33529 83 3PY 0.35003 84 3PZ 0.68627 85 4XX -0.00295 86 4YY -0.00371 87 4ZZ -0.01870 88 4XY 0.00303 89 4XZ 0.00113 90 4YZ 0.00056 91 11 N 1S 1.99164 92 2S 0.77183 93 2PX 0.82690 94 2PY 0.86726 95 2PZ 0.86380 96 3S 0.79863 97 3PX 0.34635 98 3PY 0.33898 99 3PZ 0.68627 100 4XX -0.00543 101 4YY -0.00504 102 4ZZ -0.01870 103 4XY 0.00683 104 4XZ 0.00070 105 4YZ 0.00099 106 12 N 1S 1.99164 107 2S 0.77183 108 2PX 0.82690 109 2PY 0.86726 110 2PZ 0.86380 111 3S 0.79863 112 3PX 0.34635 113 3PY 0.33898 114 3PZ 0.68627 115 4XX -0.00543 116 4YY -0.00504 117 4ZZ -0.01870 118 4XY 0.00683 119 4XZ 0.00070 120 4YZ 0.00099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455353 -0.003447 -0.000107 0.000008 -0.000107 -0.003447 2 H -0.003447 0.779542 -0.003447 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003447 0.455353 -0.003447 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003447 0.779542 -0.003447 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003447 0.455353 -0.003447 6 H -0.003447 -0.000098 0.000008 -0.000098 -0.003447 0.779542 7 B 0.000832 0.002907 -0.030043 0.383123 -0.030043 0.002907 8 B -0.030043 0.383123 -0.030043 0.002907 0.000832 0.002907 9 B -0.030043 0.002907 0.000832 0.002907 -0.030043 0.383123 10 N 0.002243 -0.000062 0.002243 -0.037325 0.356155 -0.037325 11 N 0.002243 -0.037325 0.356155 -0.037325 0.002243 -0.000062 12 N 0.356155 -0.037325 0.002243 -0.000062 0.002243 -0.037325 7 8 9 10 11 12 1 H 0.000832 -0.030043 -0.030043 0.002243 0.002243 0.356155 2 H 0.002907 0.383123 0.002907 -0.000062 -0.037325 -0.037325 3 H -0.030043 -0.030043 0.000832 0.002243 0.356155 0.002243 4 H 0.383123 0.002907 0.002907 -0.037325 -0.037325 -0.000062 5 H -0.030043 0.000832 -0.030043 0.356155 0.002243 0.002243 6 H 0.002907 0.002907 0.383123 -0.037325 -0.000062 -0.037325 7 B 3.477658 -0.009022 -0.009022 0.460203 0.460203 -0.017035 8 B -0.009022 3.477658 -0.009022 -0.017035 0.460203 0.460203 9 B -0.009022 -0.009022 3.477658 0.460203 -0.017035 0.460203 10 N 0.460203 -0.017035 0.460203 6.335064 -0.026678 -0.026678 11 N 0.460203 0.460203 -0.017035 -0.026678 6.335064 -0.026678 12 N -0.017035 0.460203 0.460203 -0.026678 -0.026678 6.335064 Mulliken charges: 1 1 H 0.250361 2 H -0.086685 3 H 0.250361 4 H -0.086685 5 H 0.250361 6 H -0.086685 7 B 0.307333 8 B 0.307333 9 B 0.307333 10 N -0.471009 11 N -0.471009 12 N -0.471009 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220648 8 B 0.220648 9 B 0.220648 10 N -0.220648 11 N -0.220648 12 N -0.220648 APT charges: 1 1 H 0.188800 2 H -0.206332 3 H 0.188800 4 H -0.206338 5 H 0.188809 6 H -0.206338 7 B 0.837846 8 B 0.837839 9 B 0.837846 10 N -0.820369 11 N -0.820323 12 N -0.820323 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631508 8 B 0.631507 9 B 0.631508 10 N -0.631560 11 N -0.631523 12 N -0.631523 Electronic spatial extent (au): = 476.2408 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= -33.2410 YY= -33.2410 ZZ= -36.8210 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1933 YY= 1.1933 ZZ= -2.3867 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3869 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3869 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8403 YYYY= -303.8403 ZZZZ= -36.6044 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2801 XXZZ= -61.7510 YYZZ= -61.7510 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977463494173D+02 E-N=-9.594960000680D+02 KE= 2.403800426505D+02 Symmetry A1 KE= 1.512552399865D+02 Symmetry A2 KE= 2.950887781337D+00 Symmetry B1 KE= 8.093680562944D+01 Symmetry B2 KE= 5.237109253268D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315452 21.954833 2 (E')--O -14.315452 21.954833 3 (A1')--O -14.315449 21.954765 4 (A1')--O -6.746765 10.796641 5 (E')--O -6.746757 10.794918 6 (E')--O -6.746757 10.794918 7 (A1')--O -0.888495 1.824963 8 (E')--O -0.835089 1.979201 9 (E')--O -0.835089 1.979201 10 (A1')--O -0.551271 1.276387 11 (E')--O -0.524547 1.473017 12 (E')--O -0.524547 1.473017 13 (E')--O -0.433960 1.481140 14 (E')--O -0.433960 1.481140 15 (A2')--O -0.431960 1.596580 16 (A1')--O -0.386524 0.903042 17 (A2")--O -0.361287 1.143111 18 (E')--O -0.319973 1.188714 19 (E')--O -0.319973 1.188714 20 (E")--O -0.275885 1.475444 21 (E")--O -0.275885 1.475444 22 (E")--V 0.024228 1.052962 23 (E")--V 0.024228 1.052962 24 (A1')--V 0.089522 1.040057 25 (E')--V 0.118231 1.085689 26 (E')--V 0.118231 1.085689 27 (A2")--V 0.124990 1.392497 28 (A1')--V 0.169076 1.091817 29 (E')--V 0.196456 1.111834 30 (E')--V 0.196456 1.111834 31 (A2')--V 0.242510 0.752761 32 (E')--V 0.271835 1.069721 33 (E')--V 0.271835 1.069721 34 (A1')--V 0.287104 1.027177 35 (E')--V 0.345679 1.607698 36 (E')--V 0.345679 1.607698 37 (A2")--V 0.421097 1.588665 38 (E')--V 0.454903 1.253515 39 (E')--V 0.454903 1.253515 40 (E")--V 0.479139 1.517017 41 (E")--V 0.479139 1.517017 42 (A1')--V 0.500797 1.391025 43 (E')--V 0.553031 2.132984 44 (E')--V 0.553031 2.132984 45 (A1')--V 0.636793 3.007870 46 (A2')--V 0.670138 2.913807 47 (E')--V 0.763959 2.073704 48 (E')--V 0.763959 2.073704 49 (E")--V 0.790212 2.857762 50 (E")--V 0.790212 2.857762 51 (E')--V 0.838008 2.552301 52 (E')--V 0.838008 2.552301 53 (A1')--V 0.874293 1.930471 54 (A2")--V 0.880265 2.876417 55 (A1')--V 0.885024 2.843082 56 (E')--V 0.889149 2.601971 57 (E')--V 0.889149 2.601971 58 (A2')--V 1.020906 2.261429 59 (E')--V 1.072283 2.407111 60 (E')--V 1.072283 2.407111 61 (A1")--V 1.093488 2.039154 62 (A1')--V 1.110866 2.632607 63 (A2")--V 1.129083 2.032629 64 (E")--V 1.209542 2.101095 65 (E")--V 1.209542 2.101095 66 (E')--V 1.247153 2.313060 67 (E')--V 1.247153 2.313060 68 (E")--V 1.308609 2.291422 69 (E")--V 1.308609 2.291422 70 (A1')--V 1.310395 2.176863 71 (E')--V 1.421753 2.745381 72 (E')--V 1.421753 2.745381 73 (A1')--V 1.498577 2.514641 74 (A2')--V 1.662724 3.325593 75 (E')--V 1.744738 3.159954 76 (E')--V 1.744738 3.159954 77 (E')--V 1.802696 3.023630 78 (E')--V 1.802696 3.023630 79 (E")--V 1.847931 2.817893 80 (E")--V 1.847931 2.817893 81 (A2")--V 1.913970 2.886363 82 (E')--V 1.932841 3.310389 83 (E')--V 1.932841 3.310389 84 (A1')--V 1.989174 3.270392 85 (E")--V 2.148757 3.311251 86 (E")--V 2.148757 3.311251 87 (A2')--V 2.299198 3.603870 88 (A2")--V 2.325274 3.124246 89 (E')--V 2.330651 3.547940 90 (E')--V 2.330651 3.547940 91 (E")--V 2.347456 3.141446 92 (E")--V 2.347456 3.141446 93 (A1')--V 2.356521 3.796361 94 (E')--V 2.376943 3.711440 95 (E')--V 2.376943 3.711440 96 (A2')--V 2.441175 3.419852 97 (A1")--V 2.472455 3.627351 98 (E')--V 2.496307 3.784429 99 (E')--V 2.496307 3.784429 100 (E")--V 2.598309 3.553802 101 (E")--V 2.598309 3.553802 102 (E')--V 2.711311 4.140394 103 (E')--V 2.711311 4.140394 104 (A2")--V 2.735235 3.729247 105 (E')--V 2.900628 4.501406 106 (E')--V 2.900628 4.501406 107 (A1')--V 2.901457 4.661554 108 (A2')--V 3.113245 4.563975 109 (E')--V 3.148381 4.609865 110 (E')--V 3.148381 4.609865 111 (A1')--V 3.152454 5.005610 112 (E')--V 3.442257 5.691634 113 (E')--V 3.442257 5.691634 114 (A1')--V 3.565697 6.697348 115 (E')--V 3.629086 7.637970 116 (E')--V 3.629086 7.637970 117 (A1')--V 4.020357 7.866764 118 (E')--V 4.166151 9.795406 119 (E')--V 4.166151 9.795406 120 (A1')--V 4.313159 8.870755 Total kinetic energy from orbitals= 2.403800426505D+02 Exact polarizability: 62.443 0.000 62.441 0.000 0.000 27.638 Approx polarizability: 84.824 0.000 84.824 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: Title Card Required Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56575 0.16517 2 H 1 S Ryd( 2S) 0.00101 0.62910 3 H 1 px Ryd( 2p) 0.00049 2.94709 4 H 1 py Ryd( 2p) 0.00040 2.65610 5 H 1 pz Ryd( 2p) 0.00039 2.26805 6 H 2 S Val( 1S) 1.07585 0.01009 7 H 2 S Ryd( 2S) 0.00025 0.73745 8 H 2 px Ryd( 2p) 0.00001 2.39959 9 H 2 py Ryd( 2p) 0.00042 2.96354 10 H 2 pz Ryd( 2p) 0.00001 2.22609 11 H 3 S Val( 1S) 0.56575 0.16517 12 H 3 S Ryd( 2S) 0.00101 0.62910 13 H 3 px Ryd( 2p) 0.00049 2.94709 14 H 3 py Ryd( 2p) 0.00040 2.65610 15 H 3 pz Ryd( 2p) 0.00039 2.26805 16 H 4 S Val( 1S) 1.07585 0.01009 17 H 4 S Ryd( 2S) 0.00025 0.73745 18 H 4 px Ryd( 2p) 0.00032 2.82256 19 H 4 py Ryd( 2p) 0.00011 2.54058 20 H 4 pz Ryd( 2p) 0.00001 2.22609 21 H 5 S Val( 1S) 0.56575 0.16517 22 H 5 S Ryd( 2S) 0.00101 0.62910 23 H 5 px Ryd( 2p) 0.00035 2.51061 24 H 5 py Ryd( 2p) 0.00053 3.09259 25 H 5 pz Ryd( 2p) 0.00039 2.26805 26 H 6 S Val( 1S) 1.07585 0.01009 27 H 6 S Ryd( 2S) 0.00025 0.73745 28 H 6 px Ryd( 2p) 0.00032 2.82256 29 H 6 py Ryd( 2p) 0.00011 2.54058 30 H 6 pz Ryd( 2p) 0.00001 2.22609 31 B 7 S Cor( 1S) 1.99917 -6.65179 32 B 7 S Val( 2S) 0.62939 0.07010 33 B 7 S Ryd( 3S) 0.00092 0.77010 34 B 7 S Ryd( 4S) 0.00018 3.14028 35 B 7 px Val( 2p) 0.68984 0.19771 36 B 7 px Ryd( 3p) 0.00365 0.57864 37 B 7 py Val( 2p) 0.54927 0.19364 38 B 7 py Ryd( 3p) 0.00445 0.49235 39 B 7 pz Val( 2p) 0.37017 0.01429 40 B 7 pz Ryd( 3p) 0.00048 0.44325 41 B 7 dxy Ryd( 3d) 0.00150 2.20044 42 B 7 dxz Ryd( 3d) 0.00072 1.52598 43 B 7 dyz Ryd( 3d) 0.00102 1.56180 44 B 7 dx2y2 Ryd( 3d) 0.00177 2.08665 45 B 7 dz2 Ryd( 3d) 0.00050 1.90444 46 B 8 S Cor( 1S) 1.99917 -6.65179 47 B 8 S Val( 2S) 0.62939 0.07010 48 B 8 S Ryd( 3S) 0.00092 0.77010 49 B 8 S Ryd( 4S) 0.00018 3.14028 50 B 8 px Val( 2p) 0.47899 0.19160 51 B 8 px Ryd( 3p) 0.00485 0.44921 52 B 8 py Val( 2p) 0.76012 0.19975 53 B 8 py Ryd( 3p) 0.00325 0.62179 54 B 8 pz Val( 2p) 0.37017 0.01429 55 B 8 pz Ryd( 3p) 0.00048 0.44325 56 B 8 dxy Ryd( 3d) 0.00190 2.02975 57 B 8 dxz Ryd( 3d) 0.00117 1.57972 58 B 8 dyz Ryd( 3d) 0.00057 1.50807 59 B 8 dx2y2 Ryd( 3d) 0.00136 2.25733 60 B 8 dz2 Ryd( 3d) 0.00050 1.90444 61 B 9 S Cor( 1S) 1.99917 -6.65179 62 B 9 S Val( 2S) 0.62939 0.07010 63 B 9 S Ryd( 3S) 0.00092 0.77010 64 B 9 S Ryd( 4S) 0.00018 3.14028 65 B 9 px Val( 2p) 0.68984 0.19771 66 B 9 px Ryd( 3p) 0.00365 0.57864 67 B 9 py Val( 2p) 0.54927 0.19364 68 B 9 py Ryd( 3p) 0.00445 0.49235 69 B 9 pz Val( 2p) 0.37017 0.01429 70 B 9 pz Ryd( 3p) 0.00048 0.44325 71 B 9 dxy Ryd( 3d) 0.00150 2.20044 72 B 9 dxz Ryd( 3d) 0.00072 1.52598 73 B 9 dyz Ryd( 3d) 0.00102 1.56180 74 B 9 dx2y2 Ryd( 3d) 0.00177 2.08665 75 B 9 dz2 Ryd( 3d) 0.00050 1.90444 76 N 10 S Cor( 1S) 1.99943 -14.13063 77 N 10 S Val( 2S) 1.38327 -0.58957 78 N 10 S Ryd( 3S) 0.00034 1.59070 79 N 10 S Ryd( 4S) 0.00002 3.78960 80 N 10 px Val( 2p) 1.60171 -0.28163 81 N 10 px Ryd( 3p) 0.00094 1.15460 82 N 10 py Val( 2p) 1.48616 -0.22332 83 N 10 py Ryd( 3p) 0.00238 1.28109 84 N 10 pz Val( 2p) 1.62704 -0.22311 85 N 10 pz Ryd( 3p) 0.00005 0.82008 86 N 10 dxy Ryd( 3d) 0.00014 2.54158 87 N 10 dxz Ryd( 3d) 0.00004 1.98335 88 N 10 dyz Ryd( 3d) 0.00007 1.94393 89 N 10 dx2y2 Ryd( 3d) 0.00039 2.73151 90 N 10 dz2 Ryd( 3d) 0.00040 2.36136 91 N 11 S Cor( 1S) 1.99943 -14.13063 92 N 11 S Val( 2S) 1.38327 -0.58957 93 N 11 S Ryd( 3S) 0.00034 1.59070 94 N 11 S Ryd( 4S) 0.00002 3.78960 95 N 11 px Val( 2p) 1.51505 -0.23790 96 N 11 px Ryd( 3p) 0.00202 1.24947 97 N 11 py Val( 2p) 1.57282 -0.26706 98 N 11 py Ryd( 3p) 0.00130 1.18622 99 N 11 pz Val( 2p) 1.62704 -0.22311 100 N 11 pz Ryd( 3p) 0.00005 0.82008 101 N 11 dxy Ryd( 3d) 0.00033 2.68403 102 N 11 dxz Ryd( 3d) 0.00006 1.95379 103 N 11 dyz Ryd( 3d) 0.00005 1.97350 104 N 11 dx2y2 Ryd( 3d) 0.00021 2.58906 105 N 11 dz2 Ryd( 3d) 0.00040 2.36136 106 N 12 S Cor( 1S) 1.99943 -14.13063 107 N 12 S Val( 2S) 1.38327 -0.58957 108 N 12 S Ryd( 3S) 0.00034 1.59070 109 N 12 S Ryd( 4S) 0.00002 3.78960 110 N 12 px Val( 2p) 1.51505 -0.23790 111 N 12 px Ryd( 3p) 0.00202 1.24947 112 N 12 py Val( 2p) 1.57282 -0.26706 113 N 12 py Ryd( 3p) 0.00130 1.18622 114 N 12 pz Val( 2p) 1.62704 -0.22311 115 N 12 pz Ryd( 3p) 0.00005 0.82008 116 N 12 dxy Ryd( 3d) 0.00033 2.68403 117 N 12 dxz Ryd( 3d) 0.00006 1.95379 118 N 12 dyz Ryd( 3d) 0.00005 1.97350 119 N 12 dx2y2 Ryd( 3d) 0.00021 2.58906 120 N 12 dz2 Ryd( 3d) 0.00040 2.36136 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43197 0.00000 0.56575 0.00228 0.56803 H 2 -0.07655 0.00000 1.07585 0.00069 1.07655 H 3 0.43197 0.00000 0.56575 0.00228 0.56803 H 4 -0.07655 0.00000 1.07585 0.00069 1.07655 H 5 0.43197 0.00000 0.56575 0.00228 0.56803 H 6 -0.07655 0.00000 1.07585 0.00069 1.07655 B 7 0.74696 1.99917 2.23867 0.01520 4.25304 B 8 0.74696 1.99917 2.23867 0.01520 4.25304 B 9 0.74696 1.99917 2.23867 0.01520 4.25304 N 10 -1.10238 1.99943 6.09818 0.00478 8.10238 N 11 -1.10238 1.99943 6.09818 0.00478 8.10238 N 12 -1.10238 1.99943 6.09818 0.00478 8.10238 ======================================================================= * Total * 0.00000 11.99579 29.93534 0.06887 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93534 ( 99.7845% of 30) Natural Minimal Basis 41.93113 ( 99.8360% of 42) Natural Rydberg Basis 0.06887 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 1.08) H 3 1S( 0.57) H 4 1S( 1.08) H 5 1S( 0.57) H 6 1S( 1.08) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69825 1.30175 6 12 0 3 3 3 0.03 2(2) 1.90 40.69825 1.30175 6 12 0 3 3 3 0.03 3(1) 1.80 41.27973 0.72027 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28394 ( 97.613% of 30) ================== ============================ Total Lewis 41.27973 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67702 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72027 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98495) BD ( 1) H 1 - N 12 ( 28.08%) 0.5299* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 71.92%) 0.8481* N 12 s( 22.82%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 2. (1.98670) BD ( 1) H 2 - B 8 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 ( 45.97%) 0.6780* B 8 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0006 0.6121 0.0129 -0.0016 0.0000 0.0000 -0.7898 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 3. (1.98495) BD ( 1) H 3 - N 11 ( 28.08%) 0.5299* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 71.92%) 0.8481* N 11 s( 22.82%)p 3.38( 77.16%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 4. (1.98670) BD ( 1) H 4 - B 7 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 7 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0006 0.6121 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 5. (1.98495) BD ( 1) H 5 - N 10 ( 28.08%) 0.5299* H 5 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 71.92%) 0.8481* N 10 s( 22.82%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 0.0000 0.0000 0.8783 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 6. (1.98670) BD ( 1) H 6 - B 9 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 9 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0006 0.6121 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3932 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3378 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 8. (1.82089) BD ( 2) B 7 - N 10 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0573 0.0220 0.0000 0.0000 ( 88.21%) 0.9392* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0005 -0.0046 0.0000 0.0000 9. (1.98438) BD ( 1) B 7 - N 11 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0225 -0.0359 -0.8254 -0.0453 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( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0610 -0.0137 0.7813 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 10. (1.98438) BD ( 1) B 8 - N 11 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.43%)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 8 - N 11 ( 11.79%) 0.3433* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0477 0.0386 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 0.0042 0.0019 0.0000 0.0000 12. (1.98438) BD ( 1) B 8 - N 12 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.43%)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. (1.98438) BD ( 1) B 9 - N 10 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3932 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3378 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 14. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0225 0.0359 -0.8254 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0610 0.0137 0.7813 -0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 15. (1.82089) BD ( 2) B 9 - N 12 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0096 -0.0606 0.0000 0.0000 ( 88.21%) 0.9392* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0037 0.0027 0.0000 0.0000 16. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 -0.0598 0.0000 23. (0.00039) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00035) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.85( 98.48%) 26. (0.00026) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0347 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 28. (0.00001) RY*( 3) H 2 s( 0.16%)p99.99( 99.84%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 -0.0598 0.0000 31. (0.00039) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 32. (0.00035) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.85( 98.48%) 34. (0.00026) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0300 0.0173 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.12%)p99.99( 99.88%) 36. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 37. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 38. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 0.0000 39. (0.00039) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 40. (0.00035) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.85( 98.48%) 42. (0.00026) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0300 0.0173 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) 44. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 45. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0131 0.0300 0.0349 0.7744 -0.0201 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -0.0479 47. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0409 0.4983 -0.0708 0.8630 0.0000 0.0000 0.0067 0.0000 0.0000 0.0117 0.0000 48. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 0.5074 0.8602 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 0.0257 -0.1482 -0.0149 0.0856 0.0000 0.0000 -0.2762 0.0000 0.0000 0.1594 0.0306 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0091 -0.0499 -0.0158 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 -0.0067 0.1172 0.0039 -0.0677 0.0000 0.0000 0.2928 0.0000 0.0000 -0.1690 0.0135 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 0.5151 -0.3187 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 55. (0.00001) RY*(10) B 7 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0131 0.0300 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4421 -0.0479 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 0.0000 0.0000 58. (0.00202) RY*( 3) B 8 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 0.9987 -0.0093 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 0.0000 0.0000 0.0297 -0.1712 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3189 0.0306 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0576 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0000 0.0000 -0.0077 0.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.3381 0.0135 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 0.0184 0.6055 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 64. (0.00000) RY*( 9) B 8 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 65. (0.00001) RY*(10) B 8 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0131 0.0300 -0.0349 -0.7744 -0.0201 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -0.0479 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4983 -0.0708 0.8630 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0117 0.0000 68. (0.00202) RY*( 3) B 9 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 -0.4913 0.8696 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 -0.0257 0.1482 -0.0149 0.0856 0.0000 0.0000 0.2762 0.0000 0.0000 0.1594 0.0306 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.0091 -0.0499 -0.0158 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0067 -0.1172 0.0039 -0.0677 0.0000 0.0000 -0.2928 0.0000 0.0000 -0.1690 0.0135 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 -0.5335 -0.2868 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 75. (0.00001) RY*(10) B 9 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.43( 6.79%) 0.0000 -0.0249 0.0791 -0.0184 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 -0.0001 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.13%)p 0.00( 0.12%)d 0.23( 18.75%) 0.0000 -0.0044 0.8798 0.1931 0.0000 0.0000 0.0050 0.0340 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3793 -0.2089 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.23%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 84. (0.00001) RY*( 9) N 10 s( 13.24%)p 0.55( 7.21%)d 6.01( 79.55%) 85. (0.00001) RY*(10) N 10 s( 5.33%)p 0.01( 0.04%)d17.74( 94.63%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.43( 6.79%) 0.0000 -0.0249 0.0791 -0.0184 -0.0034 -0.8328 -0.0020 -0.4808 0.0000 0.0000 -0.2257 0.0000 0.0000 -0.1303 -0.0001 87. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.13%)p 0.00( 0.12%)d 0.23( 18.75%) 0.0000 -0.0044 0.8798 0.1931 -0.0044 -0.0295 -0.0025 -0.0170 0.0000 0.0000 0.3285 0.0000 0.0000 0.1897 -0.2089 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 94. (0.00001) RY*( 9) N 11 s( 13.27%)p 0.54( 7.23%)d 5.99( 79.50%) 95. (0.00001) RY*(10) N 11 s( 5.28%)p 0.01( 0.03%)d17.94( 94.69%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.43( 6.79%) 0.0000 -0.0249 0.0791 -0.0184 0.0034 0.8328 -0.0020 -0.4808 0.0000 0.0000 0.2257 0.0000 0.0000 -0.1303 -0.0001 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.13%)p 0.00( 0.12%)d 0.23( 18.75%) 0.0000 -0.0044 0.8798 0.1931 0.0044 0.0295 -0.0025 -0.0170 0.0000 0.0000 -0.3285 0.0000 0.0000 0.1897 -0.2089 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 104. (0.00001) RY*( 9) N 12 s( 13.27%)p 0.54( 7.23%)d 5.99( 79.50%) 105. (0.00001) RY*(10) N 12 s( 5.28%)p 0.01( 0.03%)d17.94( 94.69%) 106. (0.01234) BD*( 1) H 1 - N 12 ( 71.92%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 28.08%) -0.5299* N 12 s( 22.82%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 107. (0.00613) BD*( 1) H 2 - B 8 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 0.0000 ( 54.03%) -0.7351* B 8 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) 0.0006 -0.6121 -0.0129 0.0016 0.0000 0.0000 0.7898 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.0098 108. (0.01234) BD*( 1) H 3 - N 11 ( 71.92%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 28.08%) -0.5299* N 11 s( 22.82%)p 3.38( 77.16%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 109. (0.00613) BD*( 1) H 4 - B 7 ( 45.97%) 0.6780* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 7 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) 0.0006 -0.6121 -0.0129 0.0016 0.6840 -0.0233 -0.3949 0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 0.0098 110. (0.01234) BD*( 1) H 5 - N 10 ( 71.92%) 0.8481* H 5 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 28.08%) -0.5299* N 10 s( 22.82%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 0.0000 0.0000 0.8783 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 111. (0.00613) BD*( 1) H 6 - B 9 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 9 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) 0.0006 -0.6121 -0.0129 0.0016 -0.6840 0.0233 -0.3949 0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3932 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3378 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 113. (0.17643) BD*( 2) B 7 - N 10 ( 88.21%) 0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0573 0.0220 0.0000 0.0000 ( 11.79%) -0.3433* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0005 -0.0046 0.0000 0.0000 114. (0.01539) BD*( 1) B 7 - N 11 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0225 -0.0359 -0.8254 -0.0453 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( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0610 -0.0137 0.7813 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 115. (0.01539) BD*( 1) B 8 - N 11 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.43%)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 8 - N 11 ( 88.21%) 0.9392* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0477 0.0386 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 0.0042 0.0019 0.0000 0.0000 117. (0.01539) BD*( 1) B 8 - N 12 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.43%)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. (0.01539) BD*( 1) B 9 - N 10 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3932 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3378 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 119. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0225 0.0359 -0.8254 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0610 0.0137 0.7813 -0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 120. (0.17643) BD*( 2) B 9 - N 12 ( 88.21%) 0.9392* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0096 -0.0606 0.0000 0.0000 ( 11.79%) -0.3433* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0037 0.0027 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 28.6 90.0 30.9 2.3 90.0 204.5 4.1 8. BD ( 2) B 7 - N 10 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 7 - N 11 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 10. BD ( 1) B 8 - N 11 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 11. BD ( 2) B 8 - N 11 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 12 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 13. BD ( 1) B 9 - N 10 90.0 151.4 90.0 149.1 2.3 90.0 335.5 4.1 14. BD ( 1) B 9 - N 12 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 15. BD ( 2) B 9 - N 12 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) B 7 - N 10 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 11 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) B 9 - N 12 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 1. BD ( 1) H 1 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 1. BD ( 1) H 1 - N 12 /115. BD*( 1) B 8 - N 11 1.83 1.12 0.040 1. BD ( 1) H 1 - N 12 /117. BD*( 1) B 8 - N 12 1.12 1.12 0.032 1. BD ( 1) H 1 - N 12 /118. BD*( 1) B 9 - N 10 1.83 1.12 0.040 1. BD ( 1) H 1 - N 12 /119. BD*( 1) B 9 - N 12 1.12 1.12 0.032 2. BD ( 1) H 2 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 2. BD ( 1) H 2 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 2. BD ( 1) H 2 - B 8 /114. BD*( 1) B 7 - N 11 3.38 0.91 0.050 2. BD ( 1) H 2 - B 8 /119. BD*( 1) B 9 - N 12 3.38 0.91 0.050 3. BD ( 1) H 3 - N 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 3. BD ( 1) H 3 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 3. BD ( 1) H 3 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 3. BD ( 1) H 3 - N 11 /114. BD*( 1) B 7 - N 11 1.12 1.12 0.032 3. BD ( 1) H 3 - N 11 /115. BD*( 1) B 8 - N 11 1.12 1.12 0.032 3. BD ( 1) H 3 - N 11 /117. BD*( 1) B 8 - N 12 1.83 1.12 0.040 4. BD ( 1) H 4 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 4. BD ( 1) H 4 - B 7 / 86. RY*( 1) N 11 0.70 1.88 0.032 4. BD ( 1) H 4 - B 7 /115. BD*( 1) B 8 - N 11 3.38 0.91 0.050 4. BD ( 1) H 4 - B 7 /118. BD*( 1) B 9 - N 10 3.38 0.91 0.050 5. BD ( 1) H 5 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 5. BD ( 1) H 5 - N 10 / 66. RY*( 1) B 9 0.90 1.53 0.033 5. BD ( 1) H 5 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 10 /114. BD*( 1) B 7 - N 11 1.83 1.12 0.040 5. BD ( 1) H 5 - N 10 /118. BD*( 1) B 9 - N 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 10 /119. BD*( 1) B 9 - N 12 1.83 1.12 0.040 6. BD ( 1) H 6 - B 9 / 76. RY*( 1) N 10 0.70 1.88 0.032 6. BD ( 1) H 6 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 6. BD ( 1) H 6 - B 9 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 6. BD ( 1) H 6 - B 9 /117. BD*( 1) B 8 - N 12 3.38 0.91 0.050 7. BD ( 1) B 7 - N 10 / 67. RY*( 2) B 9 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /108. BD*( 1) H 3 - N 11 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /110. BD*( 1) H 5 - N 10 1.64 1.18 0.039 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - B 9 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /118. BD*( 1) B 9 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /119. BD*( 1) B 9 - N 12 0.63 1.19 0.025 8. BD ( 2) B 7 - N 10 / 39. RY*( 2) H 5 0.74 2.54 0.040 8. BD ( 2) B 7 - N 10 / 68. RY*( 3) B 9 0.95 1.85 0.039 8. BD ( 2) B 7 - N 10 / 72. RY*( 7) B 9 1.18 1.08 0.033 8. BD ( 2) B 7 - N 10 /113. BD*( 2) B 7 - N 10 0.72 0.33 0.014 8. BD ( 2) B 7 - N 10 /120. BD*( 2) B 9 - N 12 37.57 0.33 0.100 9. BD ( 1) B 7 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 9. BD ( 1) B 7 - N 11 /107. BD*( 1) H 2 - B 8 1.52 1.20 0.038 9. BD ( 1) B 7 - N 11 /108. BD*( 1) H 3 - N 11 1.64 1.18 0.039 9. BD ( 1) B 7 - N 11 /110. BD*( 1) H 5 - N 10 1.89 1.18 0.042 9. BD ( 1) B 7 - N 11 /115. BD*( 1) B 8 - N 11 5.00 1.19 0.069 9. BD ( 1) B 7 - N 11 /117. BD*( 1) B 8 - N 12 0.63 1.19 0.025 10. BD ( 1) B 8 - N 11 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 11 /106. BD*( 1) H 1 - N 12 1.89 1.18 0.042 10. BD ( 1) B 8 - N 11 /108. BD*( 1) H 3 - N 11 1.64 1.18 0.039 10. BD ( 1) B 8 - N 11 /109. BD*( 1) H 4 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 11 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 10. BD ( 1) B 8 - N 11 /114. BD*( 1) B 7 - N 11 5.00 1.19 0.069 11. BD ( 2) B 8 - N 11 / 31. RY*( 2) H 3 0.74 2.54 0.040 11. BD ( 2) B 8 - N 11 / 48. RY*( 3) B 7 0.95 1.85 0.039 11. BD ( 2) B 8 - N 11 / 52. RY*( 7) B 7 1.18 1.08 0.033 11. BD ( 2) B 8 - N 11 /113. BD*( 2) B 7 - N 10 37.57 0.33 0.100 11. BD ( 2) B 8 - N 11 /116. BD*( 2) B 8 - N 11 0.72 0.33 0.014 12. BD ( 1) B 8 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) B 8 - N 12 /106. BD*( 1) H 1 - N 12 1.64 1.18 0.039 12. BD ( 1) B 8 - N 12 /108. BD*( 1) H 3 - N 11 1.89 1.18 0.042 12. BD ( 1) B 8 - N 12 /111. BD*( 1) H 6 - B 9 1.52 1.20 0.038 12. BD ( 1) B 8 - N 12 /118. BD*( 1) B 9 - N 10 0.63 1.19 0.025 12. BD ( 1) B 8 - N 12 /119. BD*( 1) B 9 - N 12 5.00 1.19 0.069 13. BD ( 1) B 9 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 10 /106. BD*( 1) H 1 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 10 /109. BD*( 1) H 4 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 10 /110. BD*( 1) H 5 - N 10 1.64 1.18 0.039 13. BD ( 1) B 9 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 13. BD ( 1) B 9 - N 10 /114. BD*( 1) B 7 - N 11 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 14. BD ( 1) B 9 - N 12 /106. BD*( 1) H 1 - N 12 1.64 1.18 0.039 14. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - B 8 1.52 1.20 0.038 14. BD ( 1) B 9 - N 12 /110. BD*( 1) H 5 - N 10 1.89 1.18 0.042 14. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 11 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 /117. BD*( 1) B 8 - N 12 5.00 1.19 0.069 15. BD ( 2) B 9 - N 12 / 23. RY*( 2) H 1 0.74 2.54 0.040 15. BD ( 2) B 9 - N 12 / 58. RY*( 3) B 8 0.95 1.85 0.039 15. BD ( 2) B 9 - N 12 / 62. RY*( 7) B 8 1.18 1.08 0.033 15. BD ( 2) B 9 - N 12 /116. BD*( 2) B 8 - N 11 37.57 0.33 0.100 15. BD ( 2) B 9 - N 12 /120. BD*( 2) B 9 - N 12 0.72 0.33 0.014 16. CR ( 1) B 7 /108. BD*( 1) H 3 - N 11 0.94 7.14 0.074 16. CR ( 1) B 7 /110. BD*( 1) H 5 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 11 2.03 7.16 0.108 16. CR ( 1) B 7 /118. BD*( 1) B 9 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /106. BD*( 1) H 1 - N 12 0.94 7.14 0.074 17. CR ( 1) B 8 /108. BD*( 1) H 3 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /114. BD*( 1) B 7 - N 11 2.03 7.16 0.108 17. CR ( 1) B 8 /119. BD*( 1) B 9 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /106. BD*( 1) H 1 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /110. BD*( 1) H 5 - N 10 0.94 7.14 0.074 18. CR ( 1) B 9 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 18. CR ( 1) B 9 /117. BD*( 1) B 8 - N 12 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 67. RY*( 2) B 9 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /118. BD*( 1) B 9 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 47. RY*( 2) B 7 1.82 14.56 0.145 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.82 14.56 0.145 20. CR ( 1) N 11 /114. BD*( 1) B 7 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /115. BD*( 1) B 8 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 57. RY*( 2) B 8 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /117. BD*( 1) B 8 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /119. BD*( 1) B 9 - N 12 0.75 14.64 0.094 113. BD*( 2) B 7 - N 10 / 48. RY*( 3) B 7 0.52 1.51 0.084 113. BD*( 2) B 7 - N 10 / 52. RY*( 7) B 7 1.60 0.75 0.104 116. BD*( 2) B 8 - N 11 / 58. RY*( 3) B 8 0.52 1.51 0.084 116. BD*( 2) B 8 - N 11 / 62. RY*( 7) B 8 1.60 0.75 0.104 120. BD*( 2) B 9 - N 12 / 68. RY*( 3) B 9 0.52 1.51 0.084 120. BD*( 2) B 9 - N 12 / 72. RY*( 7) B 9 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - N 12 1.98495 -0.61473 115(v),118(v),117(g),119(g) 56(v),66(v) 2. BD ( 1) H 2 - B 8 1.98670 -0.40399 114(v),119(v),86(v),96(v) 3. BD ( 1) H 3 - N 11 1.98495 -0.61473 112(v),117(v),114(g),115(g) 46(v),56(v) 4. BD ( 1) H 4 - B 7 1.98670 -0.40399 115(v),118(v),76(v),86(v) 5. BD ( 1) H 5 - N 10 1.98495 -0.61473 114(v),119(v),112(g),118(g) 46(v),66(v) 6. BD ( 1) H 6 - B 9 1.98670 -0.40399 112(v),117(v),76(v),96(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68871 118(g),108(v),110(g),111(v) 67(v),119(v) 8. BD ( 2) B 7 - N 10 1.82089 -0.27137 120(v),72(v),68(v),39(v) 113(g) 9. BD ( 1) B 7 - N 11 1.98438 -0.68871 115(g),110(v),108(g),107(v) 57(v),117(v) 10. BD ( 1) B 8 - N 11 1.98438 -0.68871 114(g),106(v),108(g),109(v) 47(v),112(v) 11. BD ( 2) B 8 - N 11 1.82089 -0.27137 113(v),52(v),48(v),31(v) 116(g) 12. BD ( 1) B 8 - N 12 1.98438 -0.68871 119(g),108(v),106(g),111(v) 67(v),118(v) 13. BD ( 1) B 9 - N 10 1.98438 -0.68871 112(g),106(v),110(g),109(v) 47(v),114(v) 14. BD ( 1) B 9 - N 12 1.98438 -0.68871 117(g),110(v),106(g),107(v) 57(v),115(v) 15. BD ( 2) B 9 - N 12 1.82089 -0.27137 116(v),62(v),58(v),23(v) 120(g) 16. CR ( 1) B 7 1.99917 -6.65241 115(v),118(v),108(v),110(v) 17. CR ( 1) B 8 1.99917 -6.65241 114(v),119(v),106(v),108(v) 18. CR ( 1) B 9 1.99917 -6.65241 112(v),117(v),106(v),110(v) 19. CR ( 1) N 10 1.99943 -14.13096 47(v),67(v),112(g),118(g) 20. CR ( 1) N 11 1.99943 -14.13096 47(v),57(v),114(g),115(g) 21. CR ( 1) N 12 1.99943 -14.13096 57(v),67(v),117(g),119(g) 22. RY*( 1) H 1 0.00102 0.69926 23. RY*( 2) H 1 0.00039 2.26805 24. RY*( 3) H 1 0.00035 2.51061 25. RY*( 4) H 1 0.00001 3.01217 26. RY*( 1) H 2 0.00026 0.73509 27. RY*( 2) H 2 0.00001 2.39959 28. RY*( 3) H 2 0.00001 2.96321 29. RY*( 4) H 2 0.00001 2.22609 30. RY*( 1) H 3 0.00102 0.69926 31. RY*( 2) H 3 0.00039 2.26805 32. RY*( 3) H 3 0.00035 2.51061 33. RY*( 4) H 3 0.00001 3.01217 34. RY*( 1) H 4 0.00026 0.73509 35. RY*( 2) H 4 0.00001 2.82239 36. RY*( 3) H 4 0.00001 2.54041 37. RY*( 4) H 4 0.00001 2.22609 38. RY*( 1) H 5 0.00102 0.69926 39. RY*( 2) H 5 0.00039 2.26805 40. RY*( 3) H 5 0.00035 2.51061 41. RY*( 4) H 5 0.00001 3.01217 42. RY*( 1) H 6 0.00026 0.73509 43. RY*( 2) H 6 0.00001 2.82239 44. RY*( 3) H 6 0.00001 2.54041 45. RY*( 4) H 6 0.00001 2.22609 46. RY*( 1) B 7 0.00332 0.91843 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57571 49. RY*( 4) B 7 0.00072 0.92283 50. RY*( 5) B 7 0.00042 2.00906 51. RY*( 6) B 7 0.00021 2.78018 52. RY*( 7) B 7 0.00012 0.80991 53. RY*( 8) B 7 0.00000 2.16671 54. RY*( 9) B 7 0.00000 1.14484 55. RY*( 10) B 7 0.00001 1.89150 56. RY*( 1) B 8 0.00332 0.91843 57. RY*( 2) B 8 0.00272 0.42622 58. RY*( 3) B 8 0.00202 1.57571 59. RY*( 4) B 8 0.00072 0.92283 60. RY*( 5) B 8 0.00042 2.00906 61. RY*( 6) B 8 0.00021 2.78018 62. RY*( 7) B 8 0.00012 0.80991 63. RY*( 8) B 8 0.00000 1.14484 64. RY*( 9) B 8 0.00000 2.16906 65. RY*( 10) B 8 0.00001 1.88915 66. RY*( 1) B 9 0.00332 0.91843 67. RY*( 2) B 9 0.00272 0.42622 68. RY*( 3) B 9 0.00202 1.57571 69. RY*( 4) B 9 0.00072 0.92283 70. RY*( 5) B 9 0.00042 2.00906 71. RY*( 6) B 9 0.00021 2.78018 72. RY*( 7) B 9 0.00012 0.80991 73. RY*( 8) B 9 0.00000 2.16671 74. RY*( 9) B 9 0.00000 1.14484 75. RY*( 10) B 9 0.00001 1.89150 76. RY*( 1) N 10 0.00156 1.47235 77. RY*( 2) N 10 0.00095 1.19045 78. RY*( 3) N 10 0.00010 2.12757 79. RY*( 4) N 10 0.00009 1.25357 80. RY*( 5) N 10 0.00004 1.98331 81. RY*( 6) N 10 0.00003 2.50494 82. RY*( 7) N 10 0.00002 3.43754 83. RY*( 8) N 10 0.00000 1.51038 84. RY*( 9) N 10 0.00001 2.49542 85. RY*( 10) N 10 0.00001 2.22063 86. RY*( 1) N 11 0.00156 1.47235 87. RY*( 2) N 11 0.00095 1.19045 88. RY*( 3) N 11 0.00010 2.12757 89. RY*( 4) N 11 0.00009 1.25357 90. RY*( 5) N 11 0.00004 1.98331 91. RY*( 6) N 11 0.00003 2.50494 92. RY*( 7) N 11 0.00002 3.44103 93. RY*( 8) N 11 0.00000 1.51038 94. RY*( 9) N 11 0.00001 2.49070 95. RY*( 10) N 11 0.00001 2.22186 96. RY*( 1) N 12 0.00156 1.47235 97. RY*( 2) N 12 0.00095 1.19045 98. RY*( 3) N 12 0.00010 2.12757 99. RY*( 4) N 12 0.00009 1.25357 100. RY*( 5) N 12 0.00004 1.98331 101. RY*( 6) N 12 0.00003 2.50494 102. RY*( 7) N 12 0.00002 3.44103 103. RY*( 8) N 12 0.00000 1.51038 104. RY*( 9) N 12 0.00001 2.49070 105. RY*( 10) N 12 0.00001 2.22186 106. BD*( 1) H 1 - N 12 0.01234 0.49121 107. BD*( 1) H 2 - B 8 0.00613 0.51003 108. BD*( 1) H 3 - N 11 0.01234 0.49121 109. BD*( 1) H 4 - B 7 0.00613 0.51003 110. BD*( 1) H 5 - N 10 0.01234 0.49121 111. BD*( 1) H 6 - B 9 0.00613 0.51003 112. BD*( 1) B 7 - N 10 0.01539 0.50526 113. BD*( 2) B 7 - N 10 0.17643 0.06324 116(v),120(v),52(g),48(g) 114. BD*( 1) B 7 - N 11 0.01539 0.50526 115. BD*( 1) B 8 - N 11 0.01539 0.50526 116. BD*( 2) B 8 - N 11 0.17643 0.06324 120(v),113(v),62(g),58(g) 117. BD*( 1) B 8 - N 12 0.01539 0.50526 118. BD*( 1) B 9 - N 10 0.01539 0.50526 119. BD*( 1) B 9 - N 12 0.01539 0.50526 120. BD*( 2) B 9 - N 12 0.17643 0.06324 116(v),113(v),72(g),68(g) ------------------------------- Total Lewis 41.27973 ( 98.2851%) Valence non-Lewis 0.67702 ( 1.6120%) Rydberg non-Lewis 0.04325 ( 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 --- -7.9285 -7.7974 -7.4289 -0.0096 0.0475 0.1134 Low frequencies --- 289.0304 289.0408 403.6933 Diagonal vibrational polarizability: 7.3579281 7.3571750 14.1525476 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 -- 289.0303 289.0407 403.6933 Red. masses -- 2.9238 2.9239 1.9240 Frc consts -- 0.1439 0.1439 0.1847 IR Inten -- 0.0000 0.0000 23.6275 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 0.16 2 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 0.53 3 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.16 4 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 0.53 5 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 0.16 6 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 0.53 7 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 0.10 8 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.10 9 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.10 10 7 0.00 0.00 -0.06 0.00 0.00 0.23 0.00 0.00 -0.13 11 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.13 12 7 0.00 0.00 0.23 0.00 0.00 -0.06 0.00 0.00 -0.13 4 5 6 E' E' E" Frequencies -- 524.8793 524.8795 709.5805 Red. masses -- 6.4518 6.4519 1.1573 Frc consts -- 1.0473 1.0473 0.3433 IR Inten -- 0.6377 0.6374 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 0.13 0.00 -0.01 -0.20 0.00 0.00 0.00 0.77 2 1 0.24 -0.09 0.00 0.07 0.34 0.00 0.00 0.00 0.03 3 1 -0.28 -0.02 0.00 -0.16 -0.24 0.00 0.00 0.00 -0.57 4 1 0.33 -0.12 0.00 0.04 0.26 0.00 0.00 0.00 -0.13 5 1 -0.17 0.09 0.00 -0.05 -0.35 0.00 0.00 0.00 -0.21 6 1 0.31 -0.03 0.00 0.13 0.28 0.00 0.00 0.00 0.09 7 5 0.28 -0.20 0.00 -0.14 -0.06 0.00 0.00 0.00 0.05 8 5 -0.13 -0.09 0.00 -0.03 0.35 0.00 0.00 0.00 -0.01 9 5 0.17 0.21 0.00 0.27 0.05 0.00 0.00 0.00 -0.04 10 7 0.17 0.09 0.00 0.05 -0.35 0.00 0.00 0.00 0.02 11 7 -0.16 -0.24 0.00 -0.29 -0.02 0.00 0.00 0.00 0.05 12 7 -0.28 0.22 0.00 0.17 0.10 0.00 0.00 0.00 -0.07 7 8 9 E" A2" A1' Frequencies -- 709.6207 731.6518 864.4274 Red. masses -- 1.1573 1.2629 7.4069 Frc consts -- 0.3434 0.3983 3.2609 IR Inten -- 0.0000 59.7730 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.21 0.00 0.00 0.56 -0.36 0.21 0.00 2 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 0.02 0.00 3 1 0.00 0.00 -0.57 0.00 0.00 0.56 0.36 0.21 0.00 4 1 0.00 0.00 0.03 0.00 0.00 0.08 0.02 -0.01 0.00 5 1 0.00 0.00 0.77 0.00 0.00 0.56 0.00 -0.41 0.00 6 1 0.00 0.00 0.10 0.00 0.00 0.08 -0.02 -0.01 0.00 7 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 0.00 0.00 8 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.01 0.00 9 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 10 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 -0.41 0.00 11 7 0.00 0.00 0.05 0.00 0.00 0.02 0.35 0.20 0.00 12 7 0.00 0.00 0.02 0.00 0.00 0.02 -0.35 0.20 0.00 10 11 12 E" E" A2" Frequencies -- 927.2009 927.2021 936.5972 Red. masses -- 1.4801 1.4801 1.4554 Frc consts -- 0.7497 0.7497 0.7522 IR Inten -- 0.0000 0.0000 236.1952 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.18 0.00 0.00 -0.05 0.00 0.00 -0.28 2 1 0.00 0.00 -0.20 0.00 0.00 0.75 0.00 0.00 0.49 3 1 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.28 4 1 0.00 0.00 0.75 0.00 0.00 -0.20 0.00 0.00 0.49 5 1 0.00 0.00 -0.05 0.00 0.00 0.18 0.00 0.00 -0.28 6 1 0.00 0.00 -0.55 0.00 0.00 -0.55 0.00 0.00 0.49 7 5 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 -0.10 8 5 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 9 5 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.10 10 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 11 7 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.06 12 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 13 14 15 ?A ?A ?A Frequencies -- 944.4577 944.4619 944.9155 Red. masses -- 1.6462 1.6462 5.7233 Frc consts -- 0.8651 0.8652 3.0108 IR Inten -- 0.0048 0.0049 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.26 0.00 -0.04 0.12 0.00 -0.01 0.01 0.00 2 1 0.18 -0.13 0.00 0.68 0.04 0.00 0.00 0.42 0.00 3 1 -0.17 0.16 0.00 0.06 -0.23 0.00 0.01 0.01 0.00 4 1 0.37 0.57 0.00 -0.02 0.22 0.00 0.37 -0.21 0.00 5 1 0.08 -0.09 0.00 0.31 0.02 0.00 0.00 -0.01 0.00 6 1 -0.33 0.38 0.00 0.16 -0.48 0.00 -0.37 -0.20 0.00 7 5 0.08 0.08 0.00 -0.10 0.09 0.00 0.34 -0.20 0.00 8 5 0.03 -0.13 0.00 0.11 0.03 0.00 0.00 0.40 0.00 9 5 -0.12 0.02 0.00 -0.04 -0.11 0.00 -0.34 -0.20 0.00 10 7 0.01 -0.09 0.00 0.05 0.02 0.00 0.00 0.01 0.00 11 7 -0.07 0.00 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 12 7 0.04 0.03 0.00 -0.07 0.05 0.00 0.01 0.00 0.00 16 17 18 A2' E' E' Frequencies -- 1051.7845 1080.7090 1080.7132 Red. masses -- 1.0306 1.2603 1.2603 Frc consts -- 0.6717 0.8673 0.8672 IR Inten -- 0.0000 0.1972 0.1981 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.26 0.00 0.05 0.16 0.00 0.31 0.51 0.00 2 1 0.49 0.00 0.00 -0.50 0.01 0.00 -0.13 -0.05 0.00 3 1 -0.15 0.26 0.00 0.20 -0.39 0.00 -0.24 0.36 0.00 4 1 -0.25 -0.43 0.00 -0.11 -0.09 0.00 -0.24 -0.44 0.00 5 1 0.30 0.00 0.00 0.60 0.01 0.00 0.16 -0.04 0.00 6 1 -0.25 0.43 0.00 -0.22 0.30 0.00 0.15 -0.34 0.00 7 5 0.00 0.01 0.00 -0.05 0.02 0.00 0.00 -0.03 0.00 8 5 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.05 0.00 9 5 0.00 -0.01 0.00 -0.04 0.00 0.00 -0.02 -0.03 0.00 10 7 0.02 0.00 0.00 0.09 0.01 0.00 0.02 -0.03 0.00 11 7 -0.01 0.02 0.00 0.01 -0.07 0.00 -0.06 0.05 0.00 12 7 -0.01 -0.02 0.00 -0.02 0.04 0.00 0.05 0.08 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.2198 1314.3012 1400.1757 Red. masses -- 4.3459 1.4677 1.9482 Frc consts -- 3.9703 1.4938 2.2504 IR Inten -- 0.0000 0.0000 11.0740 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 -0.15 -0.09 0.00 2 1 -0.28 0.00 0.00 -0.24 0.00 0.00 -0.45 0.03 0.00 3 1 -0.19 0.33 0.00 -0.26 0.44 0.00 -0.27 0.34 0.00 4 1 0.14 0.25 0.00 0.12 0.21 0.00 -0.15 -0.05 0.00 5 1 0.38 0.00 0.00 0.51 0.00 0.00 -0.59 0.02 0.00 6 1 0.14 -0.25 0.00 0.12 -0.21 0.00 -0.23 0.25 0.00 7 5 -0.14 -0.25 0.00 0.01 0.01 0.00 -0.04 0.08 0.00 8 5 0.29 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 0.00 9 5 -0.14 0.25 0.00 0.01 -0.01 0.00 0.03 -0.15 0.00 10 7 0.15 0.00 0.00 -0.11 0.00 0.00 0.07 0.02 0.00 11 7 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.02 -0.07 0.00 12 7 -0.07 -0.13 0.00 0.05 0.09 0.00 -0.06 0.06 0.00 22 23 24 E' E' E' Frequencies -- 1400.1920 1492.2589 1492.2608 Red. masses -- 1.9482 4.2235 4.2232 Frc consts -- 2.2504 5.5412 5.5410 IR Inten -- 11.0638 493.6578 493.6905 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 -0.52 0.00 0.31 0.50 0.00 0.00 0.18 0.00 2 1 -0.12 -0.10 0.00 -0.06 0.19 0.00 -0.24 -0.05 0.00 3 1 0.16 -0.41 0.00 -0.27 0.34 0.00 0.16 -0.40 0.00 4 1 -0.20 -0.40 0.00 -0.16 -0.18 0.00 0.13 -0.15 0.00 5 1 -0.16 -0.09 0.00 0.16 -0.09 0.00 0.59 0.02 0.00 6 1 0.10 -0.32 0.00 0.21 -0.08 0.00 0.03 0.22 0.00 7 5 0.12 0.16 0.00 0.09 0.24 0.00 0.18 -0.02 0.00 8 5 0.05 -0.07 0.00 0.07 0.17 0.00 0.25 -0.04 0.00 9 5 -0.12 0.10 0.00 0.01 0.22 0.00 0.20 -0.10 0.00 10 7 0.02 -0.08 0.00 -0.07 -0.09 0.00 -0.27 0.02 0.00 11 7 -0.08 0.02 0.00 0.04 -0.21 0.00 -0.16 0.14 0.00 12 7 0.05 0.05 0.00 -0.12 -0.25 0.00 -0.11 -0.02 0.00 25 26 27 E' E' A1' Frequencies -- 2642.4883 2642.4887 2652.3966 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5201 4.5201 4.5634 IR Inten -- 283.4301 283.3981 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 2 1 0.00 -0.21 0.00 0.00 0.78 0.00 0.00 0.57 0.00 3 1 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 4 1 0.68 -0.39 0.00 -0.18 0.10 0.00 0.50 -0.29 0.00 5 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 0.50 0.29 0.00 0.50 0.29 0.00 -0.50 -0.29 0.00 7 5 -0.06 0.04 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 8 5 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 9 5 -0.05 -0.03 0.00 -0.05 -0.03 0.00 0.05 0.03 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A1' E' E' Frequencies -- 3640.0949 3641.9173 3641.9183 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4065 8.4095 8.4095 IR Inten -- 0.0000 39.6095 39.5986 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 -0.29 0.00 0.68 -0.39 0.00 -0.18 0.10 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.50 -0.29 0.00 0.50 0.29 0.00 0.50 0.29 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.58 0.00 0.00 -0.21 0.00 0.00 0.79 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 11 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 12 7 -0.04 0.02 0.00 -0.05 0.03 0.00 0.01 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.54556 342.54556 685.09113 X 0.43681 0.89955 0.00000 Y 0.89955 -0.43681 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25285 0.25285 0.12643 Rotational constants (GHZ): 5.26862 5.26862 2.63431 Zero-point vibrational energy 245776.1 (Joules/Mol) 58.74190 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.85 415.86 580.82 755.18 755.18 (Kelvin) 1020.93 1020.98 1052.68 1243.72 1334.03 1334.04 1347.55 1358.86 1358.87 1359.52 1513.28 1554.90 1554.90 1791.59 1890.98 2014.54 2014.56 2147.03 2147.03 3801.95 3801.95 3816.20 5237.28 5239.90 5239.90 Zero-point correction= 0.093611 (Hartree/Particle) Thermal correction to Energy= 0.098825 Thermal correction to Enthalpy= 0.099769 Thermal correction to Gibbs Free Energy= 0.067174 Sum of electronic and zero-point Energies= -242.590976 Sum of electronic and thermal Energies= -242.585762 Sum of electronic and thermal Enthalpies= -242.584818 Sum of electronic and thermal Free Energies= -242.617413 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.014 20.454 68.602 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.236 14.492 7.180 Vibration 1 0.686 1.694 1.480 Vibration 2 0.686 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 0.126474D-30 -30.897999 -71.145271 Total V=0 0.144565D+13 12.160063 27.999579 Vib (Bot) 0.260528D-42 -42.584145 -98.053617 Vib (Bot) 1 0.661987D+00 -0.179151 -0.412509 Vib (Bot) 2 0.661959D+00 -0.179169 -0.412551 Vib (Bot) 3 0.440318D+00 -0.356234 -0.820259 Vib (Bot) 4 0.306148D+00 -0.514069 -1.183688 Vib (Bot) 5 0.306147D+00 -0.514069 -1.183689 Vib (V=0) 0.297794D+01 0.473916 1.091233 Vib (V=0) 1 0.132959D+01 0.123719 0.284874 Vib (V=0) 2 0.132957D+01 0.123712 0.284857 Vib (V=0) 3 0.116624D+01 0.066789 0.153787 Vib (V=0) 4 0.108628D+01 0.035943 0.082761 Vib (V=0) 5 0.108628D+01 0.035942 0.082761 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169156D+05 4.228288 9.735992 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000095239 0.000054986 0.000000000 2 1 0.000000000 -0.000184888 0.000000000 3 1 -0.000095239 0.000054986 0.000000000 4 1 0.000160118 0.000092444 0.000000000 5 1 0.000000000 -0.000109972 0.000000000 6 1 -0.000160118 0.000092444 0.000000000 7 5 -0.000282688 -0.000163210 0.000000000 8 5 0.000000000 0.000326420 0.000000000 9 5 0.000282688 -0.000163210 0.000000000 10 7 0.000000000 0.000141145 0.000000000 11 7 0.000122235 -0.000070572 0.000000000 12 7 -0.000122235 -0.000070572 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326420 RMS 0.000119982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00859 0.00859 0.01371 0.02650 0.03929 Eigenvalues --- 0.03929 0.04349 0.04717 0.04718 0.05462 Eigenvalues --- 0.05462 0.08137 0.08137 0.13852 0.16564 Eigenvalues --- 0.16564 0.17012 0.17466 0.22370 0.32892 Eigenvalues --- 0.32892 0.60014 0.60015 0.71604 0.74206 Eigenvalues --- 0.99811 0.99811 1.15076 1.15076 1.15303 Angle between quadratic step and forces= 16.71 degrees. ClnCor: largest displacement from symmetrization is 6.75D-09 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 6. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.95920 0.00010 0.00000 0.00013 0.00013 -3.95907 Y1 -2.28585 0.00005 0.00000 0.00008 0.00008 -2.28577 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -4.99971 -0.00018 0.00000 -0.00039 -0.00039 -5.00010 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.95920 -0.00010 0.00000 -0.00013 -0.00013 3.95907 Y3 -2.28585 0.00005 0.00000 0.00008 0.00008 -2.28577 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 4.32988 0.00016 0.00000 0.00033 0.00033 4.33021 Y4 2.49986 0.00009 0.00000 0.00019 0.00019 2.50005 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 4.57169 -0.00011 0.00000 -0.00015 -0.00015 4.57154 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -4.32988 -0.00016 0.00000 -0.00033 -0.00033 -4.33021 Y6 2.49986 0.00009 0.00000 0.00019 0.00019 2.50005 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 2.37465 -0.00028 0.00000 -0.00035 -0.00035 2.37431 Y7 1.37101 -0.00016 0.00000 -0.00020 -0.00020 1.37081 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 -2.74202 0.00033 0.00000 0.00040 0.00040 -2.74161 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -2.37465 0.00028 0.00000 0.00035 0.00035 -2.37431 Y9 1.37101 -0.00016 0.00000 -0.00020 -0.00020 1.37081 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 2.66338 0.00014 0.00000 0.00010 0.00010 2.66348 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.30655 0.00012 0.00000 0.00009 0.00009 2.30664 Y11 -1.33169 -0.00007 0.00000 -0.00005 -0.00005 -1.33174 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -2.30655 -0.00012 0.00000 -0.00009 -0.00009 -2.30664 Y12 -1.33169 -0.00007 0.00000 -0.00005 -0.00005 -1.33174 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.000401 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-3.505362D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-116|Freq|RB3LYP|6-31G(d,p)|B3H6N3|MAC716|10 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |Title Card Required||0,1|H,-2.0951187239,-1.2096174783,0.|H,0.,-2.645 735,0.|H,2.0951187239,-1.2096174783,0.|H,2.2912736186,1.3228673214,0.| H,0.,2.4192345994,0.|H,-2.2912736186,1.3228673214,0.|B,1.2566131148,0. 7255058011,0.|B,0.,-1.4510119593,0.|B,-1.2566131148,0.7255058011,0.|N, 0.,1.409399,0.|N,1.2205754412,-0.7046996786,0.|N,-1.2205754412,-0.7046 996786,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.6845873|RMSD=1 .742e-009|RMSF=1.200e-004|ZeroPoint=0.0936112|Thermal=0.098825|Dipole= 0.,0.,0.|DipoleDeriv=0.1407981,-0.0238036,0.,-0.02376,0.1682572,0.,0., 0.,0.2573456,-0.1306518,0.,0.,0.,-0.3634939,0.,0.,0.,-0.1248496,0.1407 981,0.0238036,0.,0.02376,0.1682572,0.,0.,0.,0.2573456,-0.3053016,-0.10 08063,0.,-0.100808,-0.188853,0.,0.,0.,-0.1248587,0.181992,-0.0000105,0 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7165122,-0.35571186,-0.17107813,0.,0.00121322,0.00178000,0.,-0.0030860 2,-0.00375975,0.,0.00027318,-0.00159678,0.,-0.00467464,-0.00330061,0., 0.00353218,0.02387548,0.,-0.00930169,0.02119738,0.,-0.23117125,0.10988 636,0.,-0.10287301,-0.01130833,0.,0.02219793,-0.03211235,0.,-0.0484335 4,-0.00866675,0.,0.72803646,-0.17107846,-0.15816580,0.,0.02521434,-0.0 1128002,0.,-0.00421780,-0.00059834,0.,-0.00159678,0.00211699,0.,-0.002 84256,0.00099028,0.,0.00044114,-0.01359898,0.,0.02119816,-0.03378032,0 .,0.06276469,-0.15978706,0.,0.03581333,-0.28808530,0.,-0.04944586,-0.0 2488972,0.,0.00866675,0.04574176,0.,0.07508110,0.64134026,0.,0.,-0.019 37168,0.,0.,0.01118108,0.,0.,0.00436796,0.,0.,-0.00048862,0.,0.,0.0043 6795,0.,0.,0.01118108,0.,0.,-0.00397857,0.,0.,-0.04746248,0.,0.,-0.047 46248,0.,0.,0.00800655,0.,0.,0.00800655,0.,0.,0.07165122||-0.00009524, -0.00005499,0.,0.,0.00018489,0.,0.00009524,-0.00005499,0.,-0.00016012, -0.00009244,0.,0.,0.00010997,0.,0.00016012,-0.00009244,0.,0.00028269,0 .00016321,0.,0.,-0.00032642,0.,-0.00028269,0.00016321,0.,0.,-0.0001411 4,0.,-0.00012223,0.00007057,0.,0.00012223,0.00007057,0.|||@ This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 16:26:54 2018.