Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11256. 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=\\icnas1.cc.ic.ac.uk\jh3414\Desktop\3rdyrlab\JH_borazine_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- Borazine frequency and MOs -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.09511 -1.20962 0. H 2.29142 1.32295 0. H 0. 2.41923 0. H -2.29142 1.32295 0. H -2.09511 -1.20962 0. H 0. -2.6459 0. B -1.25657 0.72548 0. B 1.25657 0.72548 0. B 0. -1.45096 0. N 0. 1.40948 0. N -1.22065 -0.70474 0. N 1.22065 -0.70474 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 2.095114 -1.209615 0.000000 2 1 0 2.291418 1.322951 0.000000 3 1 0 0.000000 2.419229 0.000000 4 1 0 -2.291418 1.322951 0.000000 5 1 0 -2.095114 -1.209615 0.000000 6 1 0 0.000000 -2.645902 0.000000 7 5 0 -1.256568 0.725480 0.000000 8 5 0 1.256568 0.725480 0.000000 9 5 0 0.000000 -1.450959 0.000000 10 7 0 0.000000 1.409480 0.000000 11 7 0 -1.220645 -0.704740 0.000000 12 7 0 1.220645 -0.704740 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540163 0.000000 3 H 4.190228 2.540162 0.000000 4 H 5.065131 4.582836 2.540162 0.000000 5 H 4.190228 5.065131 4.190228 2.540163 0.000000 6 H 2.540162 4.582837 5.065131 4.582837 2.540162 7 B 3.870189 3.597941 2.108969 1.194942 2.108969 8 B 2.108969 1.194942 2.108969 3.597941 3.870189 9 B 2.108969 3.597940 3.870188 3.597940 2.108969 10 N 3.353977 2.293051 1.009749 2.293051 3.353977 11 N 3.353976 4.055381 3.353976 2.293052 1.009750 12 N 1.009750 2.293052 3.353976 4.055381 3.353976 6 7 8 9 10 6 H 0.000000 7 B 3.597941 0.000000 8 B 3.597941 2.513136 0.000000 9 B 1.194943 2.513135 2.513135 0.000000 10 N 4.055382 1.430671 1.430671 2.860439 0.000000 11 N 2.293051 1.430671 2.860439 1.430670 2.441291 12 N 2.293051 2.860439 1.430671 1.430670 2.441291 11 12 11 N 0.000000 12 N 2.441290 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 2.095114 -1.209615 0.000000 2 1 0 2.291418 1.322951 0.000000 3 1 0 0.000000 2.419229 0.000000 4 1 0 -2.291418 1.322951 0.000000 5 1 0 -2.095114 -1.209615 0.000000 6 1 0 0.000000 -2.645902 0.000000 7 5 0 -1.256568 0.725480 0.000000 8 5 0 1.256568 0.725480 0.000000 9 5 0 0.000000 -1.450960 0.000000 10 7 0 0.000000 1.409480 0.000000 11 7 0 -1.220645 -0.704740 0.000000 12 7 0 1.220645 -0.704740 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684197 5.2684197 2.6342098 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 197.7429493594 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) = -242.684582248 A.U. after 11 cycles NFock= 11 Conv=0.23D-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= 6.03D+00 6.59D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.44D-01 8.27D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.24D-03 8.76D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 2.15D-05 7.04D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 7.45D-08 3.79D-05. 10 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 2.37D-10 2.85D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.14D-13 7.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 103 with 15 vectors. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55131 Alpha occ. eigenvalues -- -0.52454 -0.52454 -0.43400 -0.43400 -0.43197 Alpha occ. eigenvalues -- -0.38649 -0.36129 -0.31994 -0.31994 -0.27590 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12497 0.16905 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28708 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42110 0.45497 0.45497 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63678 0.67010 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83801 Alpha virt. eigenvalues -- 0.83801 0.87427 0.88028 0.88498 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11084 1.12903 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31037 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49852 1.66269 1.74472 1.74472 Alpha virt. eigenvalues -- 1.80265 1.80265 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98908 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29922 2.32515 2.33069 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35656 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49616 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73524 2.90051 2.90051 Alpha virt. eigenvalues -- 2.90129 3.11326 3.14819 3.14819 3.15235 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56573 3.62912 3.62912 Alpha virt. eigenvalues -- 4.02029 4.16618 4.16618 4.31303 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 1 1 H 1S -0.00015 -0.00009 0.00014 -0.00023 -0.00002 2 2S 0.00027 0.00016 -0.00033 0.00026 -0.00040 3 3PX -0.00007 -0.00004 0.00003 -0.00021 0.00004 4 3PY 0.00004 0.00002 -0.00002 0.00012 -0.00034 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00001 0.00000 0.00001 -0.00061 0.00051 7 2S 0.00000 0.00000 0.00006 0.00411 0.00031 8 3PX -0.00001 0.00001 0.00002 0.00001 0.00010 9 3PY -0.00001 0.00000 0.00001 0.00001 0.00011 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.00017 0.00014 -0.00023 0.00000 12 2S 0.00000 -0.00031 -0.00033 0.00026 0.00000 13 3PX 0.00001 0.00000 0.00000 0.00000 -0.00056 14 3PY 0.00000 0.00009 0.00004 -0.00024 0.00000 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 0.00015 -0.00009 0.00014 -0.00023 0.00002 22 2S -0.00027 0.00016 -0.00033 0.00026 0.00040 23 3PX -0.00007 0.00004 -0.00003 0.00021 0.00004 24 3PY -0.00004 0.00002 -0.00002 0.00012 0.00034 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00000 27 2S 0.00000 0.00000 0.00006 0.00411 0.00000 28 3PX 0.00001 0.00000 0.00000 0.00000 -0.00009 29 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.57325 0.70198 32 2S 0.00010 0.00006 0.00022 0.03277 0.03997 33 2PX 0.00001 0.00028 0.00025 0.00139 0.00105 34 2PY -0.00028 0.00032 -0.00015 -0.00080 -0.00054 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00041 -0.00024 -0.00054 -0.00460 -0.00844 37 3PX -0.00002 -0.00022 -0.00007 0.00490 -0.00198 38 3PY 0.00022 -0.00023 0.00004 -0.00283 0.00169 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00002 0.00019 0.00011 -0.00456 -0.00672 41 4YY 0.00021 -0.00008 0.00021 -0.00478 -0.00603 42 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 -0.00726 43 4XY 0.00000 0.00013 0.00009 -0.00022 0.00025 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00001 0.57325 -0.70198 47 2S -0.00010 0.00006 0.00022 0.03277 -0.03997 48 2PX 0.00001 -0.00028 -0.00025 -0.00139 0.00105 49 2PY 0.00028 0.00032 -0.00015 -0.00080 0.00054 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00041 -0.00024 -0.00054 -0.00460 0.00844 52 3PX -0.00002 0.00022 0.00007 -0.00490 -0.00198 53 3PY -0.00022 -0.00023 0.00004 -0.00283 -0.00169 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00002 0.00019 0.00011 -0.00456 0.00672 56 4YY -0.00021 -0.00008 0.00021 -0.00478 0.00603 57 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 0.00726 58 4XY 0.00000 -0.00013 -0.00009 0.00022 0.00025 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00001 0.57325 0.00000 62 2S 0.00000 -0.00012 0.00022 0.03277 0.00000 63 2PX -0.00048 0.00000 0.00000 0.00000 0.00011 64 2PY 0.00000 -0.00017 0.00029 0.00160 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00048 -0.00054 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0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 108 2PX 0.00000 -0.00003 -0.00011 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 3S 0.00001 -0.00031 -0.00124 0.00000 0.00000 112 3PX 0.00005 -0.00111 -0.00198 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00038 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 115 4XX 0.00000 0.00001 0.00005 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.41249 97 3PX 0.00000 0.09581 98 3PY 0.00000 0.00000 0.09665 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 -0.00124 -0.00198 0.00000 0.00000 0.00005 109 2PY 0.00000 0.00000 0.00038 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 111 3S -0.00109 -0.00396 0.00000 0.00000 0.00031 112 3PX -0.00396 -0.00414 0.00000 0.00000 0.00055 113 3PY 0.00000 0.00000 0.00207 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 115 4XX 0.00031 0.00055 0.00000 0.00000 0.00000 116 4YY -0.00005 -0.00009 0.00000 0.00000 0.00000 117 4ZZ -0.00001 -0.00004 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4YY 0.00049 102 4ZZ 0.00010 0.00060 103 4XY 0.00000 0.00000 0.00065 104 4XZ 0.00000 0.00000 0.00000 0.00007 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00005 -0.00001 0.00000 0.00000 0.00000 112 3PX -0.00009 -0.00004 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 N 1S 2.06025 107 2S -0.02568 0.38289 108 2PX 0.00000 0.00000 0.50629 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 0.11647 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 0.09665 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 0.52086 2 2S 0.20148 3 3PX 0.01221 4 3PY 0.00807 5 3PZ 0.00700 6 2 H 1S 0.52875 7 2S 0.55188 8 3PX 0.00395 9 3PY 0.00160 10 3PZ 0.00052 11 3 H 1S 0.52086 12 2S 0.20148 13 3PX 0.00600 14 3PY 0.01428 15 3PZ 0.00700 16 4 H 1S 0.52875 17 2S 0.55188 18 3PX 0.00395 19 3PY 0.00160 20 3PZ 0.00052 21 5 H 1S 0.52086 22 2S 0.20148 23 3PX 0.01221 24 3PY 0.00807 25 3PZ 0.00700 26 6 H 1S 0.52875 27 2S 0.55188 28 3PX 0.00042 29 3PY 0.00513 30 3PZ 0.00052 31 7 B 1S 1.99177 32 2S 0.54678 33 2PX 0.63447 34 2PY 0.61130 35 2PZ 0.25164 36 3S 0.24549 37 3PX 0.09913 38 3PY 0.05926 39 3PZ 0.16726 40 4XX 0.02597 41 4YY 0.02927 42 4ZZ -0.02133 43 4XY 0.02978 44 4XZ 0.00820 45 4YZ 0.01361 46 8 B 1S 1.99177 47 2S 0.54678 48 2PX 0.63447 49 2PY 0.61130 50 2PZ 0.25164 51 3S 0.24549 52 3PX 0.09913 53 3PY 0.05926 54 3PZ 0.16726 55 4XX 0.02597 56 4YY 0.02927 57 4ZZ -0.02133 58 4XY 0.02978 59 4XZ 0.00820 60 4YZ 0.01361 61 9 B 1S 1.99177 62 2S 0.54678 63 2PX 0.59972 64 2PY 0.64605 65 2PZ 0.25164 66 3S 0.24549 67 3PX 0.03932 68 3PY 0.11907 69 3PZ 0.16726 70 4XX 0.02927 71 4YY 0.02267 72 4ZZ -0.02133 73 4XY 0.03307 74 4XZ 0.01631 75 4YZ 0.00549 76 10 N 1S 1.99164 77 2S 0.77181 78 2PX 0.88743 79 2PY 0.80676 80 2PZ 0.86381 81 3S 0.79865 82 3PX 0.33531 83 3PY 0.35005 84 3PZ 0.68628 85 4XX -0.00295 86 4YY -0.00372 87 4ZZ -0.01870 88 4XY 0.00303 89 4XZ 0.00113 90 4YZ 0.00056 91 11 N 1S 1.99164 92 2S 0.77181 93 2PX 0.82692 94 2PY 0.86726 95 2PZ 0.86381 96 3S 0.79865 97 3PX 0.34636 98 3PY 0.33899 99 3PZ 0.68628 100 4XX -0.00543 101 4YY -0.00505 102 4ZZ -0.01870 103 4XY 0.00683 104 4XZ 0.00070 105 4YZ 0.00099 106 12 N 1S 1.99164 107 2S 0.77181 108 2PX 0.82692 109 2PY 0.86726 110 2PZ 0.86381 111 3S 0.79865 112 3PX 0.34636 113 3PY 0.33899 114 3PZ 0.68628 115 4XX -0.00543 116 4YY -0.00505 117 4ZZ -0.01870 118 4XY 0.00683 119 4XZ 0.00070 120 4YZ 0.00099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455299 -0.003444 -0.000107 0.000008 -0.000107 -0.003444 2 H -0.003444 0.779561 -0.003444 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003444 0.455299 -0.003444 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003444 0.779561 -0.003444 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003444 0.455299 -0.003444 6 H -0.003444 -0.000098 0.000008 -0.000098 -0.003444 0.779561 7 B 0.000833 0.002907 -0.030040 0.383122 -0.030040 0.002907 8 B -0.030040 0.383122 -0.030040 0.002907 0.000833 0.002907 9 B -0.030040 0.002907 0.000833 0.002907 -0.030040 0.383122 10 N 0.002242 -0.037326 0.356180 -0.037326 0.002242 -0.000062 11 N 0.002242 -0.000062 0.002242 -0.037326 0.356180 -0.037326 12 N 0.356180 -0.037326 0.002242 -0.000062 0.002242 -0.037326 7 8 9 10 11 12 1 H 0.000833 -0.030040 -0.030040 0.002242 0.002242 0.356180 2 H 0.002907 0.383122 0.002907 -0.037326 -0.000062 -0.037326 3 H -0.030040 -0.030040 0.000833 0.356180 0.002242 0.002242 4 H 0.383122 0.002907 0.002907 -0.037326 -0.037326 -0.000062 5 H -0.030040 0.000833 -0.030040 0.002242 0.356180 0.002242 6 H 0.002907 0.002907 0.383122 -0.000062 -0.037326 -0.037326 7 B 3.477661 -0.009038 -0.009038 0.460179 0.460179 -0.017042 8 B -0.009038 3.477661 -0.009038 0.460179 -0.017042 0.460179 9 B -0.009038 -0.009038 3.477661 -0.017042 0.460179 0.460179 10 N 0.460179 0.460179 -0.017042 6.335089 -0.026636 -0.026636 11 N 0.460179 -0.017042 0.460179 -0.026636 6.335089 -0.026636 12 N -0.017042 0.460179 0.460179 -0.026636 -0.026636 6.335089 Mulliken charges: 1 1 H 0.250380 2 H -0.086706 3 H 0.250380 4 H -0.086706 5 H 0.250380 6 H -0.086706 7 B 0.307410 8 B 0.307410 9 B 0.307410 10 N -0.471085 11 N -0.471085 12 N -0.471085 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220704 8 B 0.220704 9 B 0.220704 10 N -0.220704 11 N -0.220704 12 N -0.220704 APT charges: 1 1 H 0.188862 2 H -0.206379 3 H 0.188870 4 H -0.206379 5 H 0.188862 6 H -0.206373 7 B 0.837999 8 B 0.837999 9 B 0.837992 10 N -0.820548 11 N -0.820502 12 N -0.820502 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631620 8 B 0.631620 9 B 0.631619 10 N -0.631678 11 N -0.631640 12 N -0.631640 Electronic spatial extent (au): = 476.2629 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= -33.2435 YY= -33.2435 ZZ= -36.8214 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1926 YY= 1.1926 ZZ= -2.3853 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3915 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3915 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8724 YYYY= -303.8724 ZZZZ= -36.6048 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2908 XXZZ= -61.7556 YYZZ= -61.7556 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977429493594D+02 E-N=-9.594882703612D+02 KE= 2.403796053573D+02 Symmetry A1 KE= 1.512549431312D+02 Symmetry A2 KE= 2.950890215916D+00 Symmetry B1 KE= 8.093659456055D+01 Symmetry B2 KE= 5.237177449712D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315463 21.954831 2 (E')--O -14.315463 21.954831 3 (A1')--O -14.315460 21.954764 4 (A1')--O -6.746799 10.796650 5 (E')--O -6.746791 10.794926 6 (E')--O -6.746791 10.794926 7 (A1')--O -0.888511 1.824991 8 (E')--O -0.835119 1.979204 9 (E')--O -0.835119 1.979204 10 (A1')--O -0.551312 1.276475 11 (E')--O -0.524544 1.473063 12 (E')--O -0.524544 1.473063 13 (E')--O -0.433997 1.481265 14 (E')--O -0.433997 1.481265 15 (A2')--O -0.431974 1.596571 16 (A1')--O -0.386485 0.902867 17 (A2")--O -0.361293 1.143144 18 (E')--O -0.319945 1.188438 19 (E')--O -0.319945 1.188438 20 (E")--O -0.275903 1.475445 21 (E")--O -0.275903 1.475445 22 (E")--V 0.024220 1.052957 23 (E")--V 0.024220 1.052957 24 (A1')--V 0.089522 1.039906 25 (E')--V 0.118236 1.085604 26 (E')--V 0.118236 1.085604 27 (A2")--V 0.124975 1.392530 28 (A1')--V 0.169047 1.092056 29 (E')--V 0.196429 1.111773 30 (E')--V 0.196429 1.111773 31 (A2')--V 0.242521 0.752731 32 (E')--V 0.271822 1.069753 33 (E')--V 0.271822 1.069753 34 (A1')--V 0.287084 1.027258 35 (E')--V 0.345622 1.607888 36 (E')--V 0.345622 1.607888 37 (A2")--V 0.421097 1.588640 38 (E')--V 0.454971 1.253665 39 (E')--V 0.454971 1.253665 40 (E")--V 0.479126 1.517015 41 (E")--V 0.479126 1.517015 42 (A1')--V 0.500845 1.391409 43 (E')--V 0.553034 2.133047 44 (E')--V 0.553034 2.133047 45 (A1')--V 0.636777 3.007507 46 (A2')--V 0.670102 2.913803 47 (E')--V 0.763920 2.073191 48 (E')--V 0.763920 2.073191 49 (E")--V 0.790190 2.857759 50 (E")--V 0.790190 2.857759 51 (E')--V 0.838013 2.552476 52 (E')--V 0.838013 2.552476 53 (A1')--V 0.874268 1.928220 54 (A2")--V 0.880277 2.876424 55 (A1')--V 0.884982 2.845346 56 (E')--V 0.889106 2.602087 57 (E')--V 0.889106 2.602087 58 (A2')--V 1.020901 2.261562 59 (E')--V 1.072195 2.407040 60 (E')--V 1.072195 2.407040 61 (A1")--V 1.093473 2.039154 62 (A1')--V 1.110838 2.632462 63 (A2")--V 1.129031 2.032555 64 (E")--V 1.209579 2.101116 65 (E")--V 1.209579 2.101116 66 (E')--V 1.247119 2.313102 67 (E')--V 1.247119 2.313102 68 (E")--V 1.308548 2.291380 69 (E")--V 1.308548 2.291380 70 (A1')--V 1.310370 2.176762 71 (E')--V 1.421697 2.745404 72 (E')--V 1.421697 2.745404 73 (A1')--V 1.498524 2.514550 74 (A2')--V 1.662685 3.325417 75 (E')--V 1.744715 3.159500 76 (E')--V 1.744715 3.159500 77 (E')--V 1.802648 3.023617 78 (E')--V 1.802648 3.023617 79 (E")--V 1.847952 2.817963 80 (E")--V 1.847952 2.817963 81 (A2")--V 1.913979 2.886400 82 (E')--V 1.932773 3.310377 83 (E')--V 1.932773 3.310377 84 (A1')--V 1.989077 3.270349 85 (E")--V 2.148715 3.311194 86 (E")--V 2.148715 3.311194 87 (A2')--V 2.299220 3.603809 88 (A2")--V 2.325153 3.124075 89 (E')--V 2.330692 3.547962 90 (E')--V 2.330692 3.547962 91 (E")--V 2.347310 3.141229 92 (E")--V 2.347310 3.141229 93 (A1')--V 2.356559 3.796367 94 (E')--V 2.376929 3.711600 95 (E')--V 2.376929 3.711600 96 (A2')--V 2.441119 3.419808 97 (A1")--V 2.472443 3.627348 98 (E')--V 2.496165 3.783987 99 (E')--V 2.496165 3.783987 100 (E")--V 2.598346 3.553884 101 (E")--V 2.598346 3.553884 102 (E')--V 2.711189 4.140381 103 (E')--V 2.711189 4.140381 104 (A2")--V 2.735245 3.729290 105 (E')--V 2.900513 4.501330 106 (E')--V 2.900513 4.501330 107 (A1')--V 2.901294 4.661297 108 (A2')--V 3.113258 4.563990 109 (E')--V 3.148192 4.609129 110 (E')--V 3.148192 4.609129 111 (A1')--V 3.152353 5.005686 112 (E')--V 3.442164 5.692300 113 (E')--V 3.442164 5.692300 114 (A1')--V 3.565726 6.696937 115 (E')--V 3.629123 7.638139 116 (E')--V 3.629123 7.638139 117 (A1')--V 4.020290 7.867208 118 (E')--V 4.166183 9.795213 119 (E')--V 4.166183 9.795213 120 (A1')--V 4.313031 8.870880 Total kinetic energy from orbitals= 2.403796053573D+02 Exact polarizability: 62.447 0.000 62.445 0.000 0.000 27.638 Approx polarizability: 84.827 0.000 84.827 0.000 0.000 40.288 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Borazine frequency and MOs Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56573 0.16527 2 H 1 S Ryd( 2S) 0.00101 0.62900 3 H 1 px Ryd( 2p) 0.00049 2.94723 4 H 1 py Ryd( 2p) 0.00040 2.65616 5 H 1 pz Ryd( 2p) 0.00039 2.26810 6 H 2 S Val( 1S) 1.07585 0.00999 7 H 2 S Ryd( 2S) 0.00025 0.73748 8 H 2 px Ryd( 2p) 0.00032 2.82230 9 H 2 py Ryd( 2p) 0.00011 2.54042 10 H 2 pz Ryd( 2p) 0.00001 2.22599 11 H 3 S Val( 1S) 0.56573 0.16527 12 H 3 S Ryd( 2S) 0.00101 0.62900 13 H 3 px Ryd( 2p) 0.00035 2.51063 14 H 3 py Ryd( 2p) 0.00053 3.09276 15 H 3 pz Ryd( 2p) 0.00039 2.26810 16 H 4 S Val( 1S) 1.07585 0.00999 17 H 4 S Ryd( 2S) 0.00025 0.73748 18 H 4 px Ryd( 2p) 0.00032 2.82230 19 H 4 py Ryd( 2p) 0.00011 2.54042 20 H 4 pz Ryd( 2p) 0.00001 2.22599 21 H 5 S Val( 1S) 0.56573 0.16527 22 H 5 S Ryd( 2S) 0.00101 0.62900 23 H 5 px Ryd( 2p) 0.00049 2.94723 24 H 5 py Ryd( 2p) 0.00040 2.65616 25 H 5 pz Ryd( 2p) 0.00039 2.26810 26 H 6 S Val( 1S) 1.07585 0.00999 27 H 6 S Ryd( 2S) 0.00025 0.73748 28 H 6 px Ryd( 2p) 0.00001 2.39949 29 H 6 py Ryd( 2p) 0.00042 2.96324 30 H 6 pz Ryd( 2p) 0.00001 2.22599 31 B 7 S Cor( 1S) 1.99917 -6.65183 32 B 7 S Val( 2S) 0.62940 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77018 34 B 7 S Ryd( 4S) 0.00018 3.14033 35 B 7 px Val( 2p) 0.68983 0.19762 36 B 7 px Ryd( 3p) 0.00365 0.57869 37 B 7 py Val( 2p) 0.54927 0.19360 38 B 7 py Ryd( 3p) 0.00446 0.49237 39 B 7 pz Val( 2p) 0.37016 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44325 41 B 7 dxy Ryd( 3d) 0.00150 2.20027 42 B 7 dxz Ryd( 3d) 0.00072 1.52590 43 B 7 dyz Ryd( 3d) 0.00102 1.56178 44 B 7 dx2y2 Ryd( 3d) 0.00177 2.08651 45 B 7 dz2 Ryd( 3d) 0.00050 1.90434 46 B 8 S Cor( 1S) 1.99917 -6.65183 47 B 8 S Val( 2S) 0.62940 0.07001 48 B 8 S Ryd( 3S) 0.00092 0.77018 49 B 8 S Ryd( 4S) 0.00018 3.14033 50 B 8 px Val( 2p) 0.68983 0.19762 51 B 8 px Ryd( 3p) 0.00365 0.57869 52 B 8 py Val( 2p) 0.54927 0.19360 53 B 8 py Ryd( 3p) 0.00446 0.49237 54 B 8 pz Val( 2p) 0.37016 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44325 56 B 8 dxy Ryd( 3d) 0.00150 2.20027 57 B 8 dxz Ryd( 3d) 0.00072 1.52590 58 B 8 dyz Ryd( 3d) 0.00102 1.56178 59 B 8 dx2y2 Ryd( 3d) 0.00177 2.08651 60 B 8 dz2 Ryd( 3d) 0.00050 1.90434 61 B 9 S Cor( 1S) 1.99917 -6.65183 62 B 9 S Val( 2S) 0.62940 0.07001 63 B 9 S Ryd( 3S) 0.00092 0.77018 64 B 9 S Ryd( 4S) 0.00018 3.14033 65 B 9 px Val( 2p) 0.47899 0.19160 66 B 9 px Ryd( 3p) 0.00486 0.44921 67 B 9 py Val( 2p) 0.76011 0.19962 68 B 9 py Ryd( 3p) 0.00325 0.62184 69 B 9 pz Val( 2p) 0.37016 0.01427 70 B 9 pz Ryd( 3p) 0.00048 0.44325 71 B 9 dxy Ryd( 3d) 0.00190 2.02964 72 B 9 dxz Ryd( 3d) 0.00117 1.57972 73 B 9 dyz Ryd( 3d) 0.00057 1.50796 74 B 9 dx2y2 Ryd( 3d) 0.00136 2.25714 75 B 9 dz2 Ryd( 3d) 0.00050 1.90434 76 N 10 S Cor( 1S) 1.99943 -14.13063 77 N 10 S Val( 2S) 1.38325 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59059 79 N 10 S Ryd( 4S) 0.00002 3.78967 80 N 10 px Val( 2p) 1.60172 -0.28165 81 N 10 px Ryd( 3p) 0.00094 1.15452 82 N 10 py Val( 2p) 1.48618 -0.22333 83 N 10 py Ryd( 3p) 0.00238 1.28104 84 N 10 pz Val( 2p) 1.62705 -0.22312 85 N 10 pz Ryd( 3p) 0.00005 0.82007 86 N 10 dxy Ryd( 3d) 0.00014 2.54161 87 N 10 dxz Ryd( 3d) 0.00004 1.98331 88 N 10 dyz Ryd( 3d) 0.00007 1.94397 89 N 10 dx2y2 Ryd( 3d) 0.00039 2.73149 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) 1.38325 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59059 94 N 11 S Ryd( 4S) 0.00002 3.78967 95 N 11 px Val( 2p) 1.51507 -0.23791 96 N 11 px Ryd( 3p) 0.00202 1.24941 97 N 11 py Val( 2p) 1.57284 -0.26707 98 N 11 py Ryd( 3p) 0.00130 1.18615 99 N 11 pz Val( 2p) 1.62705 -0.22312 100 N 11 pz Ryd( 3p) 0.00005 0.82007 101 N 11 dxy Ryd( 3d) 0.00033 2.68402 102 N 11 dxz Ryd( 3d) 0.00006 1.95381 103 N 11 dyz Ryd( 3d) 0.00005 1.97347 104 N 11 dx2y2 Ryd( 3d) 0.00021 2.58908 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) 1.38325 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59059 109 N 12 S Ryd( 4S) 0.00002 3.78967 110 N 12 px Val( 2p) 1.51507 -0.23791 111 N 12 px Ryd( 3p) 0.00202 1.24941 112 N 12 py Val( 2p) 1.57284 -0.26707 113 N 12 py Ryd( 3p) 0.00130 1.18615 114 N 12 pz Val( 2p) 1.62705 -0.22312 115 N 12 pz Ryd( 3p) 0.00005 0.82007 116 N 12 dxy Ryd( 3d) 0.00033 2.68402 117 N 12 dxz Ryd( 3d) 0.00006 1.95381 118 N 12 dyz Ryd( 3d) 0.00005 1.97347 119 N 12 dx2y2 Ryd( 3d) 0.00021 2.58908 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 0.43198 0.00000 0.56573 0.00228 0.56802 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 H 3 0.43198 0.00000 0.56573 0.00228 0.56802 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 H 5 0.43198 0.00000 0.56573 0.00228 0.56802 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 B 7 0.74698 1.99917 2.23865 0.01521 4.25302 B 8 0.74698 1.99917 2.23865 0.01521 4.25302 B 9 0.74698 1.99917 2.23865 0.01521 4.25302 N 10 -1.10241 1.99943 6.09821 0.00478 8.10241 N 11 -1.10241 1.99943 6.09821 0.00478 8.10241 N 12 -1.10241 1.99943 6.09821 0.00478 8.10241 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 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 40.69826 1.30174 6 12 0 3 3 3 0.03 2(2) 1.90 40.69826 1.30174 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 29.28393 ( 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( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 2. (1.98670) BD ( 1) H 2 - B 8 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 3. (1.98495) BD ( 1) H 3 - N 10 ( 28.08%) 0.5299* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 71.92%) 0.8481* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 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( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 5. (1.98495) BD ( 1) H 5 - N 11 ( 28.08%) 0.5299* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 71.92%) 0.8481* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 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 0.0000 0.0192 0.0000 ( 45.97%) 0.6780* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.0000 0.0000 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 8. (1.98438) BD ( 1) B 7 - N 11 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0609 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 9. (1.82090) BD ( 2) B 7 - N 11 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0096 -0.0606 0.0000 0.0000 ( 88.21%) 0.9392* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0037 0.0027 0.0000 0.0000 10. (1.98438) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 11. (1.82090) BD ( 2) B 8 - N 10 ( 11.79%) 0.3433* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0573 0.0220 0.0000 0.0000 ( 88.21%) 0.9392* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0005 -0.0046 0.0000 0.0000 12. (1.98438) BD ( 1) B 8 - N 12 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 13. (1.98438) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -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( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 14. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 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( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 15. (1.82090) BD ( 2) B 9 - N 12 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0477 0.0386 0.0000 0.0000 ( 88.21%) 0.9392* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0042 0.0019 0.0000 0.0000 16. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 -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%)p64.89( 98.48%) 26. (0.00025) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0301 0.0174 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 28. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 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 1.0000 0.0000 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.89( 98.48%) 34. (0.00025) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0301 0.0174 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.12%)p99.99( 99.88%) 36. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 37. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 38. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 -0.0598 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 -0.5000 0.8660 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.89( 98.48%) 42. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0347 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 44. (0.00001) RY*( 3) H 6 s( 0.16%)p99.99( 99.84%) 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 0.0132 0.0299 0.0349 0.7744 -0.0202 -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 -0.0709 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 0.4913 0.8695 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0258 -0.1483 -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( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0067 0.1172 0.0039 -0.0677 0.0000 0.0000 0.2927 0.0000 0.0000 -0.1690 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 0.5335 -0.2867 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( 36.80%)d 1.72( 63.20%) 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 0.0132 0.0299 -0.0349 -0.7744 -0.0202 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -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 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0117 0.0000 58. (0.00202) RY*( 3) B 8 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 -0.5074 0.8602 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0258 0.1483 -0.0149 0.0856 0.0000 0.0000 0.2762 0.0000 0.0000 0.1594 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 0.0288 0.0091 -0.0499 -0.0158 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 0.0067 -0.1172 0.0039 -0.0677 0.0000 0.0000 -0.2927 0.0000 0.0000 -0.1690 0.0136 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 -0.5151 -0.3186 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 65. (0.00001) RY*(10) B 8 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4421 -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 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 0.0000 0.0000 68. (0.00202) RY*( 3) B 9 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 0.9987 0.0093 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0000 0.0000 0.0297 -0.1712 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3189 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 -0.0577 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 0.0000 0.0000 -0.0077 0.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.3380 0.0136 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 -0.0184 0.6054 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 74. (0.00000) RY*( 9) B 9 s( 26.31%)p 0.57( 14.95%)d 2.23( 58.74%) 75. (0.00001) RY*(10) B 9 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 -0.0002 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1930 0.0000 0.0000 0.0051 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3793 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 84. (0.00001) RY*( 9) N 10 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 85. (0.00001) RY*(10) N 10 s( 5.32%)p 0.01( 0.04%)d17.80( 94.64%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2257 0.0000 0.0000 -0.1303 -0.0002 87. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1930 -0.0044 -0.0296 -0.0025 -0.0171 0.0000 0.0000 0.3285 0.0000 0.0000 0.1896 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 94. (0.00001) RY*( 9) N 11 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 95. (0.00001) RY*(10) N 11 s( 5.26%)p 0.01( 0.03%)d17.99( 94.70%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2257 0.0000 0.0000 -0.1303 -0.0002 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1930 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3285 0.0000 0.0000 0.1896 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 104. (0.00001) RY*( 9) N 12 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 105. (0.00001) RY*(10) N 12 s( 5.26%)p 0.01( 0.03%)d17.99( 94.70%) 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( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 107. (0.00614) BD*( 1) H 2 - B 8 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6840 0.0233 -0.3949 0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 108. (0.01234) BD*( 1) H 3 - N 10 ( 71.92%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 28.08%) -0.5299* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 109. (0.00614) 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( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6840 -0.0233 -0.3949 0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 0.0098 110. (0.01234) BD*( 1) H 5 - N 11 ( 71.92%) 0.8481* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 28.08%) -0.5299* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 111. (0.00614) BD*( 1) H 6 - B 9 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 0.0000 ( 54.03%) -0.7351* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0000 0.0000 0.7899 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.0098 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 113. (0.01539) BD*( 1) B 7 - N 11 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0609 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 114. (0.17642) BD*( 2) B 7 - N 11 ( 88.21%) 0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0096 -0.0606 0.0000 0.0000 ( 11.79%) -0.3433* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0037 0.0027 0.0000 0.0000 115. (0.01539) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 116. (0.17642) BD*( 2) B 8 - N 10 ( 88.21%) 0.9392* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0573 0.0220 0.0000 0.0000 ( 11.79%) -0.3433* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0005 -0.0046 0.0000 0.0000 117. (0.01539) BD*( 1) B 8 - N 12 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 118. (0.01539) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -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( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 119. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 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( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 120. (0.17642) BD*( 2) B 9 - N 12 ( 88.21%) 0.9392* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0477 0.0386 0.0000 0.0000 ( 11.79%) -0.3433* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0042 0.0019 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 28.6 90.0 30.9 2.3 90.0 204.5 4.1 8. BD ( 1) B 7 - N 11 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 9. BD ( 2) B 7 - N 11 90.0 271.4 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 10 90.0 151.4 90.0 149.1 2.3 90.0 335.5 4.1 11. BD ( 2) B 8 - N 10 90.0 151.4 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 12 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 13. BD ( 1) B 9 - N 11 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 14. BD ( 1) B 9 - N 12 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 15. BD ( 2) B 9 - N 12 90.0 31.4 0.0 0.0 90.0 0.0 0.0 90.0 114. BD*( 2) B 7 - N 11 90.0 271.4 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 10 90.0 151.4 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) B 9 - N 12 90.0 31.4 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 - 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 10 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 11 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 / 76. RY*( 1) N 10 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 /112. BD*( 1) B 7 - N 10 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 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 3. BD ( 1) H 3 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 3. BD ( 1) H 3 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 3. BD ( 1) H 3 - N 10 /113. BD*( 1) B 7 - N 11 1.83 1.12 0.040 3. BD ( 1) H 3 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 3. BD ( 1) H 3 - N 10 /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 10 3.38 0.91 0.050 4. BD ( 1) H 4 - B 7 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 5. BD ( 1) H 5 - N 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 5. BD ( 1) H 5 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 5. BD ( 1) H 5 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 5. BD ( 1) H 5 - N 11 /113. BD*( 1) B 7 - N 11 1.12 1.12 0.032 5. BD ( 1) H 5 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 5. BD ( 1) H 5 - N 11 /119. BD*( 1) B 9 - N 12 1.83 1.12 0.040 6. BD ( 1) H 6 - B 9 / 86. RY*( 1) N 11 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 /113. BD*( 1) B 7 - N 11 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 / 57. RY*( 2) B 8 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /107. BD*( 1) H 2 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /108. BD*( 1) H 3 - N 10 1.64 1.18 0.039 7. BD ( 1) B 7 - N 10 /110. BD*( 1) H 5 - N 11 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /117. BD*( 1) B 8 - N 12 0.63 1.19 0.025 8. BD ( 1) B 7 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 8. BD ( 1) B 7 - N 11 /108. BD*( 1) H 3 - N 10 1.89 1.18 0.042 8. BD ( 1) B 7 - N 11 /110. BD*( 1) H 5 - N 11 1.64 1.18 0.039 8. BD ( 1) B 7 - N 11 /111. BD*( 1) H 6 - B 9 1.52 1.20 0.038 8. BD ( 1) B 7 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 8. BD ( 1) B 7 - N 11 /119. BD*( 1) B 9 - N 12 0.63 1.19 0.025 9. BD ( 2) B 7 - N 11 / 39. RY*( 2) H 5 0.74 2.54 0.040 9. BD ( 2) B 7 - N 11 / 68. RY*( 3) B 9 0.95 1.85 0.039 9. BD ( 2) B 7 - N 11 / 72. RY*( 7) B 9 1.18 1.08 0.033 9. BD ( 2) B 7 - N 11 /114. BD*( 2) B 7 - N 11 0.72 0.33 0.014 9. BD ( 2) B 7 - N 11 /120. BD*( 2) B 9 - N 12 37.57 0.33 0.100 10. BD ( 1) B 8 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 10 /106. BD*( 1) H 1 - N 12 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /108. BD*( 1) H 3 - N 10 1.64 1.18 0.039 10. BD ( 1) B 8 - N 10 /109. BD*( 1) H 4 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 /113. BD*( 1) B 7 - N 11 0.63 1.19 0.025 11. BD ( 2) B 8 - N 10 / 31. RY*( 2) H 3 0.74 2.54 0.040 11. BD ( 2) B 8 - N 10 / 48. RY*( 3) B 7 0.95 1.85 0.039 11. BD ( 2) B 8 - N 10 / 52. RY*( 7) B 7 1.18 1.08 0.033 11. BD ( 2) B 8 - N 10 /114. BD*( 2) B 7 - N 11 37.57 0.33 0.100 11. BD ( 2) B 8 - N 10 /116. BD*( 2) B 8 - N 10 0.72 0.33 0.014 12. BD ( 1) B 8 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) B 8 - N 12 /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 10 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 11 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 11 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /106. BD*( 1) H 1 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /109. BD*( 1) H 4 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /110. BD*( 1) H 5 - N 11 1.64 1.18 0.039 13. BD ( 1) B 9 - N 11 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /113. BD*( 1) B 7 - N 11 5.00 1.19 0.069 14. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 14. BD ( 1) B 9 - N 12 /106. BD*( 1) H 1 - N 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 11 1.89 1.18 0.042 14. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 /117. BD*( 1) B 8 - N 12 5.00 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 10 37.57 0.33 0.100 15. BD ( 2) B 9 - N 12 /120. BD*( 2) B 9 - N 12 0.72 0.33 0.014 16. CR ( 1) B 7 /108. BD*( 1) H 3 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /110. BD*( 1) H 5 - N 11 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 10 2.03 7.16 0.108 16. CR ( 1) B 7 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 17. CR ( 1) B 8 /106. BD*( 1) H 1 - N 12 0.94 7.14 0.074 17. CR ( 1) B 8 /108. BD*( 1) H 3 - N 10 0.94 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /119. BD*( 1) B 9 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /106. BD*( 1) H 1 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /110. BD*( 1) H 5 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /113. BD*( 1) B 7 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /117. BD*( 1) B 8 - N 12 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 57. RY*( 2) B 8 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /115. BD*( 1) B 8 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 47. RY*( 2) B 7 1.82 14.56 0.145 20. CR ( 1) N 11 / 67. RY*( 2) B 9 1.82 14.56 0.145 20. CR ( 1) N 11 /113. BD*( 1) B 7 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /118. BD*( 1) B 9 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 57. RY*( 2) B 8 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /117. BD*( 1) B 8 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /119. BD*( 1) B 9 - N 12 0.75 14.64 0.094 114. BD*( 2) B 7 - N 11 / 48. RY*( 3) B 7 0.52 1.51 0.084 114. BD*( 2) B 7 - N 11 / 52. RY*( 7) B 7 1.60 0.75 0.104 116. BD*( 2) B 8 - N 10 / 58. RY*( 3) B 8 0.52 1.51 0.084 116. BD*( 2) B 8 - N 10 / 62. RY*( 7) B 8 1.60 0.75 0.104 120. BD*( 2) B 9 - N 12 / 68. RY*( 3) B 9 0.52 1.51 0.084 120. BD*( 2) B 9 - N 12 / 72. RY*( 7) B 9 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - N 12 1.98495 -0.61480 115(v),118(v),117(g),119(g) 56(v),66(v) 2. BD ( 1) H 2 - B 8 1.98670 -0.40393 112(v),119(v),76(v),96(v) 3. BD ( 1) H 3 - N 10 1.98495 -0.61480 113(v),117(v),112(g),115(g) 46(v),56(v) 4. BD ( 1) H 4 - B 7 1.98670 -0.40393 115(v),118(v),76(v),86(v) 5. BD ( 1) H 5 - N 11 1.98495 -0.61480 112(v),119(v),113(g),118(g) 46(v),66(v) 6. BD ( 1) H 6 - B 9 1.98670 -0.40393 113(v),117(v),86(v),96(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68871 115(g),110(v),108(g),107(v) 57(v),117(v) 8. BD ( 1) B 7 - N 11 1.98438 -0.68871 118(g),108(v),110(g),111(v) 67(v),119(v) 9. BD ( 2) B 7 - N 11 1.82090 -0.27139 120(v),72(v),68(v),39(v) 114(g) 10. BD ( 1) B 8 - N 10 1.98438 -0.68871 112(g),106(v),108(g),109(v) 47(v),113(v) 11. BD ( 2) B 8 - N 10 1.82090 -0.27139 114(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 11 1.98438 -0.68871 113(g),106(v),110(g),109(v) 47(v),112(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 1.82090 -0.27139 116(v),62(v),58(v),23(v) 120(g) 16. CR ( 1) B 7 1.99917 -6.65246 115(v),118(v),108(v),110(v) 17. CR ( 1) B 8 1.99917 -6.65246 112(v),119(v),106(v),108(v) 18. CR ( 1) B 9 1.99917 -6.65246 113(v),117(v),106(v),110(v) 19. CR ( 1) N 10 1.99943 -14.13097 47(v),57(v),112(g),115(g) 20. CR ( 1) N 11 1.99943 -14.13097 47(v),67(v),113(g),118(g) 21. CR ( 1) N 12 1.99943 -14.13097 57(v),67(v),117(g),119(g) 22. RY*( 1) H 1 0.00102 0.69914 23. RY*( 2) H 1 0.00039 2.26810 24. RY*( 3) H 1 0.00035 2.51063 25. RY*( 4) H 1 0.00001 3.01236 26. RY*( 1) H 2 0.00025 0.73513 27. RY*( 2) H 2 0.00001 2.82213 28. RY*( 3) H 2 0.00001 2.54025 29. RY*( 4) H 2 0.00001 2.22599 30. RY*( 1) H 3 0.00102 0.69914 31. RY*( 2) H 3 0.00039 2.26810 32. RY*( 3) H 3 0.00035 2.51063 33. RY*( 4) H 3 0.00001 3.01236 34. RY*( 1) H 4 0.00025 0.73513 35. RY*( 2) H 4 0.00001 2.82213 36. RY*( 3) H 4 0.00001 2.54025 37. RY*( 4) H 4 0.00001 2.22599 38. RY*( 1) H 5 0.00102 0.69914 39. RY*( 2) H 5 0.00039 2.26810 40. RY*( 3) H 5 0.00035 2.51063 41. RY*( 4) H 5 0.00001 3.01236 42. RY*( 1) H 6 0.00025 0.73513 43. RY*( 2) H 6 0.00001 2.39949 44. RY*( 3) H 6 0.00001 2.96290 45. RY*( 4) H 6 0.00001 2.22599 46. RY*( 1) B 7 0.00332 0.91844 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 0.92300 50. RY*( 5) B 7 0.00042 2.00895 51. RY*( 6) B 7 0.00021 2.78008 52. RY*( 7) B 7 0.00012 0.80976 53. RY*( 8) B 7 0.00000 2.16666 54. RY*( 9) B 7 0.00000 1.14488 55. RY*( 10) B 7 0.00001 1.89137 56. RY*( 1) B 8 0.00332 0.91844 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 0.92300 60. RY*( 5) B 8 0.00042 2.00895 61. RY*( 6) B 8 0.00021 2.78008 62. RY*( 7) B 8 0.00012 0.80976 63. RY*( 8) B 8 0.00000 2.16666 64. RY*( 9) B 8 0.00000 1.14488 65. RY*( 10) B 8 0.00001 1.89137 66. RY*( 1) B 9 0.00332 0.91844 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 0.92300 70. RY*( 5) B 9 0.00042 2.00895 71. RY*( 6) B 9 0.00021 2.78008 72. RY*( 7) B 9 0.00012 0.80976 73. RY*( 8) B 9 0.00000 1.14488 74. RY*( 9) B 9 0.00000 2.16901 75. RY*( 10) B 9 0.00001 1.88902 76. RY*( 1) N 10 0.00156 1.47224 77. RY*( 2) N 10 0.00095 1.19038 78. RY*( 3) N 10 0.00010 2.12708 79. RY*( 4) N 10 0.00009 1.25330 80. RY*( 5) N 10 0.00004 1.98326 81. RY*( 6) N 10 0.00003 2.50496 82. RY*( 7) N 10 0.00002 3.43784 83. RY*( 8) N 10 0.00000 1.51068 84. RY*( 9) N 10 0.00001 2.49535 85. RY*( 10) N 10 0.00001 2.22087 86. RY*( 1) N 11 0.00156 1.47224 87. RY*( 2) N 11 0.00095 1.19038 88. RY*( 3) N 11 0.00010 2.12708 89. RY*( 4) N 11 0.00009 1.25330 90. RY*( 5) N 11 0.00004 1.98326 91. RY*( 6) N 11 0.00003 2.50496 92. RY*( 7) N 11 0.00002 3.44131 93. RY*( 8) N 11 0.00000 1.51068 94. RY*( 9) N 11 0.00001 2.49067 95. RY*( 10) N 11 0.00001 2.22208 96. RY*( 1) N 12 0.00156 1.47224 97. RY*( 2) N 12 0.00095 1.19038 98. RY*( 3) N 12 0.00010 2.12708 99. RY*( 4) N 12 0.00009 1.25330 100. RY*( 5) N 12 0.00004 1.98326 101. RY*( 6) N 12 0.00003 2.50496 102. RY*( 7) N 12 0.00002 3.44131 103. RY*( 8) N 12 0.00000 1.51068 104. RY*( 9) N 12 0.00001 2.49067 105. RY*( 10) N 12 0.00001 2.22208 106. BD*( 1) H 1 - N 12 0.01234 0.49137 107. BD*( 1) H 2 - B 8 0.00614 0.50973 108. BD*( 1) H 3 - N 10 0.01234 0.49137 109. BD*( 1) H 4 - B 7 0.00614 0.50973 110. BD*( 1) H 5 - N 11 0.01234 0.49137 111. BD*( 1) H 6 - B 9 0.00614 0.50973 112. BD*( 1) B 7 - N 10 0.01539 0.50521 113. BD*( 1) B 7 - N 11 0.01539 0.50521 114. BD*( 2) B 7 - N 11 0.17642 0.06322 120(v),116(v),52(g),48(g) 115. BD*( 1) B 8 - N 10 0.01539 0.50521 116. BD*( 2) B 8 - N 10 0.17642 0.06322 114(v),120(v),62(g),58(g) 117. BD*( 1) B 8 - N 12 0.01539 0.50521 118. BD*( 1) B 9 - N 11 0.01539 0.50521 119. BD*( 1) B 9 - N 12 0.01539 0.50521 120. BD*( 2) B 9 - N 12 0.17642 0.06322 114(v),116(v),72(g),68(g) ------------------------------- Total Lewis 41.27973 ( 98.2851%) Valence non-Lewis 0.67702 ( 1.6119%) 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 --- -12.8733 -12.5498 -8.3846 -0.0110 0.0434 0.0625 Low frequencies --- 289.0631 289.0745 403.8252 Diagonal vibrational polarizability: 7.3632820 7.3623142 14.1833018 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 -- 289.0631 289.0744 403.8252 Red. masses -- 2.9287 2.9287 1.9263 Frc consts -- 0.1442 0.1442 0.1851 IR Inten -- 0.0000 0.0000 23.8483 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.25 0.00 0.00 -0.09 0.00 0.00 0.16 2 1 0.00 0.00 -0.14 0.00 0.00 0.68 0.00 0.00 0.53 3 1 0.00 0.00 -0.20 0.00 0.00 -0.18 0.00 0.00 0.16 4 1 0.00 0.00 0.66 0.00 0.00 -0.22 0.00 0.00 0.53 5 1 0.00 0.00 -0.05 0.00 0.00 0.26 0.00 0.00 0.16 6 1 0.00 0.00 -0.52 0.00 0.00 -0.46 0.00 0.00 0.53 7 5 0.00 0.00 0.21 0.00 0.00 -0.07 0.00 0.00 0.10 8 5 0.00 0.00 -0.04 0.00 0.00 0.22 0.00 0.00 0.10 9 5 0.00 0.00 -0.17 0.00 0.00 -0.15 0.00 0.00 0.10 10 7 0.00 0.00 -0.18 0.00 0.00 -0.16 0.00 0.00 -0.13 11 7 0.00 0.00 -0.05 0.00 0.00 0.24 0.00 0.00 -0.13 12 7 0.00 0.00 0.23 0.00 0.00 -0.08 0.00 0.00 -0.13 4 5 6 E' E' E" Frequencies -- 524.8416 524.8427 708.9359 Red. masses -- 6.4532 6.4532 1.1571 Frc consts -- 1.0473 1.0473 0.3426 IR Inten -- 0.6373 0.6381 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.24 0.00 -0.27 -0.01 0.00 0.00 0.00 0.77 2 1 -0.08 0.24 0.00 0.32 0.14 0.00 0.00 0.00 0.09 3 1 0.06 -0.34 0.00 -0.17 -0.13 0.00 0.00 0.00 -0.22 4 1 -0.16 0.28 0.00 0.29 0.06 0.00 0.00 0.00 -0.13 5 1 0.04 -0.18 0.00 -0.32 -0.15 0.00 0.00 0.00 -0.56 6 1 -0.09 0.33 0.00 0.24 0.13 0.00 0.00 0.00 0.04 7 5 -0.28 0.07 0.00 0.15 -0.20 0.00 0.00 0.00 0.05 8 5 0.11 -0.08 0.00 0.30 0.20 0.00 0.00 0.00 -0.04 9 5 0.05 0.34 0.00 -0.12 0.13 0.00 0.00 0.00 -0.01 10 7 -0.06 -0.34 0.00 0.17 -0.13 0.00 0.00 0.00 0.02 11 7 -0.14 0.13 0.00 -0.30 -0.20 0.00 0.00 0.00 0.05 12 7 0.30 -0.04 0.00 -0.13 0.24 0.00 0.00 0.00 -0.07 7 8 9 E" A2" A1' Frequencies -- 708.9757 731.2904 864.3517 Red. masses -- 1.1571 1.2621 7.4068 Frc consts -- 0.3427 0.3977 3.2603 IR Inten -- 0.0000 60.0726 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.20 0.00 0.00 0.56 -0.36 0.21 0.00 2 1 0.00 0.00 0.10 0.00 0.00 0.08 -0.02 -0.01 0.00 3 1 0.00 0.00 0.77 0.00 0.00 0.56 0.00 -0.41 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 -0.57 0.00 0.00 0.56 0.36 0.21 0.00 6 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 0.02 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 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 9 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.01 0.00 10 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 -0.41 0.00 11 7 0.00 0.00 0.05 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 -- 927.7107 927.7118 936.9299 Red. masses -- 1.4791 1.4791 1.4550 Frc consts -- 0.7500 0.7500 0.7525 IR Inten -- 0.0000 0.0000 235.6722 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.18 0.00 0.00 -0.01 0.00 0.00 -0.28 2 1 0.00 0.00 -0.34 0.00 0.00 0.70 0.00 0.00 0.49 3 1 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 -0.28 4 1 0.00 0.00 0.78 0.00 0.00 -0.05 0.00 0.00 0.49 5 1 0.00 0.00 -0.08 0.00 0.00 0.16 0.00 0.00 -0.28 6 1 0.00 0.00 -0.43 0.00 0.00 -0.65 0.00 0.00 0.49 7 5 0.00 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 -0.10 8 5 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 -0.10 9 5 0.00 0.00 0.09 0.00 0.00 0.14 0.00 0.00 -0.10 10 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 11 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 12 7 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.06 13 14 15 ?A ?A ?A Frequencies -- 944.5241 944.5288 944.8502 Red. masses -- 1.6479 1.6479 5.7230 Frc consts -- 0.8662 0.8662 3.0102 IR Inten -- 0.0039 0.0041 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.25 0.00 -0.02 0.14 0.00 -0.01 0.01 0.00 2 1 -0.34 0.42 0.00 0.14 -0.45 0.00 -0.37 -0.20 0.00 3 1 0.06 -0.09 0.00 0.32 0.02 0.00 0.00 -0.01 0.00 4 1 0.37 0.55 0.00 0.01 0.27 0.00 0.37 -0.21 0.00 5 1 -0.18 0.18 0.00 0.04 -0.22 0.00 0.01 0.01 0.00 6 1 0.13 -0.14 0.00 0.69 0.03 0.00 -0.01 0.42 0.00 7 5 0.09 0.07 0.00 -0.09 0.09 0.00 0.34 -0.20 0.00 8 5 -0.11 0.03 0.00 -0.05 -0.11 0.00 -0.34 -0.20 0.00 9 5 0.02 -0.13 0.00 0.11 0.03 0.00 0.00 0.39 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 0.05 0.02 0.00 -0.06 0.06 0.00 0.01 0.00 0.00 16 17 18 A2' E' E' Frequencies -- 1052.0072 1080.6364 1080.6416 Red. masses -- 1.0305 1.2592 1.2591 Frc consts -- 0.6720 0.8663 0.8663 IR Inten -- 0.0000 0.1963 0.1968 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.26 0.00 0.09 0.22 0.00 0.30 0.48 0.00 2 1 -0.25 0.43 0.00 -0.19 0.25 0.00 0.18 -0.37 0.00 3 1 0.30 0.00 0.00 0.61 0.00 0.00 0.08 -0.04 0.00 4 1 -0.25 -0.43 0.00 -0.14 -0.15 0.00 -0.22 -0.42 0.00 5 1 -0.15 0.26 0.00 0.16 -0.34 0.00 -0.26 0.42 0.00 6 1 0.49 0.00 0.00 -0.51 0.01 0.00 -0.06 -0.05 0.00 7 5 0.00 0.01 0.00 -0.05 0.02 0.00 0.01 -0.03 0.00 8 5 0.00 -0.01 0.00 -0.04 -0.01 0.00 -0.02 -0.03 0.00 9 5 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 -0.05 0.00 10 7 0.02 0.00 0.00 0.09 0.00 0.00 0.01 -0.04 0.00 11 7 -0.01 0.02 0.00 0.00 -0.06 0.00 -0.06 0.06 0.00 12 7 -0.01 -0.02 0.00 -0.01 0.05 0.00 0.06 0.07 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.1284 1313.9705 1400.0704 Red. masses -- 4.3439 1.4681 1.9471 Frc consts -- 3.9679 1.4934 2.2487 IR Inten -- 0.0000 0.0000 10.8821 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 0.16 0.11 0.00 2 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.22 -0.24 0.00 3 1 0.38 0.00 0.00 0.51 0.00 0.00 0.59 -0.02 0.00 4 1 0.14 0.25 0.00 0.12 0.21 0.00 0.15 0.07 0.00 5 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.26 -0.33 0.00 6 1 -0.28 0.00 0.00 -0.24 0.00 0.00 0.45 -0.02 0.00 7 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.03 -0.09 0.00 8 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.02 0.15 0.00 9 5 0.29 0.00 0.00 -0.01 0.00 0.00 -0.20 -0.02 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 0.03 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 -- 1400.0873 1492.0768 1492.0785 Red. masses -- 1.9471 4.2301 4.2299 Frc consts -- 2.2487 5.5486 5.5483 IR Inten -- 10.8698 494.0343 494.0624 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 -0.52 0.00 0.31 0.51 0.00 -0.03 0.12 0.00 2 1 0.11 -0.33 0.00 0.21 -0.06 0.00 0.01 0.23 0.00 3 1 -0.14 -0.09 0.00 0.22 -0.09 0.00 0.57 0.03 0.00 4 1 -0.20 -0.40 0.00 -0.15 -0.20 0.00 0.15 -0.13 0.00 5 1 0.17 -0.42 0.00 -0.25 0.29 0.00 0.19 -0.44 0.00 6 1 -0.11 -0.10 0.00 -0.09 0.18 0.00 -0.23 -0.07 0.00 7 5 0.12 0.16 0.00 0.11 0.24 0.00 0.17 -0.05 0.00 8 5 -0.12 0.10 0.00 0.03 0.21 0.00 0.20 -0.13 0.00 9 5 0.05 -0.07 0.00 0.10 0.16 0.00 0.25 -0.06 0.00 10 7 0.02 -0.08 0.00 -0.10 -0.09 0.00 -0.26 0.03 0.00 11 7 -0.08 0.02 0.00 0.02 -0.19 0.00 -0.16 0.16 0.00 12 7 0.06 0.05 0.00 -0.13 -0.25 0.00 -0.10 0.01 0.00 25 26 27 E' E' A1' Frequencies -- 2640.9934 2640.9952 2650.9140 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5150 4.5150 4.5583 IR Inten -- 283.5864 283.5188 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 2 1 0.66 0.38 0.00 0.25 0.14 0.00 -0.50 -0.29 0.00 3 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 1 0.54 -0.32 0.00 -0.45 0.26 0.00 0.50 -0.29 0.00 5 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 6 1 0.00 0.13 0.00 0.00 0.80 0.00 0.00 0.57 0.00 7 5 -0.05 0.03 0.00 0.04 -0.02 0.00 -0.05 0.03 0.00 8 5 -0.06 -0.04 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 9 5 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A1' E' E' Frequencies -- 3641.1257 3642.9479 3642.9489 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4112 8.4143 8.4143 IR Inten -- 0.0000 39.7030 39.6919 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 -0.29 0.00 0.68 -0.39 0.00 -0.19 0.11 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.58 0.00 0.00 -0.21 0.00 0.00 0.79 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.50 -0.29 0.00 0.50 0.29 0.00 0.50 0.29 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 -- 342.55836 342.55836 685.11672 X 0.08670 0.99623 0.00000 Y 0.99623 -0.08670 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26842 5.26842 2.63421 Zero-point vibrational energy 245761.3 (Joules/Mol) 58.73836 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.90 415.91 581.01 755.13 755.13 (Kelvin) 1020.00 1020.06 1052.16 1243.61 1334.77 1334.77 1348.03 1358.96 1358.96 1359.43 1513.60 1554.79 1554.80 1791.46 1890.51 2014.39 2014.41 2146.76 2146.77 3799.80 3799.80 3814.07 5238.76 5241.38 5241.38 Zero-point correction= 0.093606 (Hartree/Particle) Thermal correction to Energy= 0.098820 Thermal correction to Enthalpy= 0.099764 Thermal correction to Gibbs Free Energy= 0.067169 Sum of electronic and zero-point Energies= -242.590977 Sum of electronic and thermal Energies= -242.585763 Sum of electronic and thermal Enthalpies= -242.584818 Sum of electronic and thermal Free Energies= -242.617414 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.010 20.455 68.602 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.233 14.494 7.181 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 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 0.127242D-30 -30.895370 -71.139218 Total V=0 0.144575D+13 12.160093 27.999649 Vib (Bot) 0.262095D-42 -42.581541 -98.047621 Vib (Bot) 1 0.661900D+00 -0.179207 -0.412640 Vib (Bot) 2 0.661870D+00 -0.179227 -0.412686 Vib (Bot) 3 0.440131D+00 -0.356418 -0.820683 Vib (Bot) 4 0.306180D+00 -0.514023 -1.183581 Vib (Bot) 5 0.306179D+00 -0.514024 -1.183584 Vib (V=0) 0.297798D+01 0.473922 1.091246 Vib (V=0) 1 0.132953D+01 0.123697 0.284822 Vib (V=0) 2 0.132950D+01 0.123689 0.284804 Vib (V=0) 3 0.116612D+01 0.066743 0.153682 Vib (V=0) 4 0.108630D+01 0.035949 0.082776 Vib (V=0) 5 0.108630D+01 0.035949 0.082776 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169166D+05 4.228312 9.736048 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000032900 0.000018995 0.000000000 2 1 0.000075395 0.000043529 0.000000000 3 1 0.000000000 -0.000037990 0.000000000 4 1 -0.000075395 0.000043529 0.000000000 5 1 0.000032900 0.000018995 0.000000000 6 1 0.000000000 -0.000087059 0.000000000 7 5 0.000178990 -0.000103340 0.000000000 8 5 -0.000178990 -0.000103340 0.000000000 9 5 0.000000000 0.000206680 0.000000000 10 7 0.000000000 0.000017594 0.000000000 11 7 -0.000015237 -0.000008797 0.000000000 12 7 0.000015237 -0.000008797 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206680 RMS 0.000065859 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 0.01374 0.02646 0.03931 Eigenvalues --- 0.03931 0.04350 0.04708 0.04708 0.05459 Eigenvalues --- 0.05459 0.08135 0.08135 0.13845 0.16558 Eigenvalues --- 0.16558 0.17009 0.17465 0.22364 0.32873 Eigenvalues --- 0.32873 0.59997 0.59998 0.71548 0.74188 Eigenvalues --- 0.99781 0.99781 1.15106 1.15106 1.15351 Angle between quadratic step and forces= 19.62 degrees. ClnCor: largest displacement from symmetrization is 6.37D-09 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 2. 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 3.95919 -0.00003 0.00000 -0.00011 -0.00011 3.95908 Y1 -2.28584 0.00002 0.00000 0.00006 0.00006 -2.28578 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 4.33015 0.00008 0.00000 0.00005 0.00005 4.33021 Y2 2.50001 0.00004 0.00000 0.00003 0.00003 2.50005 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 4.57168 -0.00004 0.00000 -0.00013 -0.00013 4.57155 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -4.33015 -0.00008 0.00000 -0.00005 -0.00005 -4.33021 Y4 2.50001 0.00004 0.00000 0.00003 0.00003 2.50005 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -3.95919 0.00003 0.00000 0.00011 0.00011 -3.95908 Y5 -2.28584 0.00002 0.00000 0.00006 0.00006 -2.28578 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -5.00003 -0.00009 0.00000 -0.00006 -0.00006 -5.00009 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -2.37457 0.00018 0.00000 0.00028 0.00028 -2.37429 Y7 1.37096 -0.00010 0.00000 -0.00016 -0.00016 1.37080 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 2.37457 -0.00018 0.00000 -0.00028 -0.00028 2.37429 Y8 1.37096 -0.00010 0.00000 -0.00016 -0.00016 1.37080 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -2.74192 0.00021 0.00000 0.00032 0.00032 -2.74160 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 2.66353 0.00002 0.00000 -0.00004 -0.00004 2.66349 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.30669 -0.00002 0.00000 0.00003 0.00003 -2.30665 Y11 -1.33177 -0.00001 0.00000 0.00002 0.00002 -1.33175 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 2.30669 0.00002 0.00000 -0.00003 -0.00003 2.30665 Y12 -1.33177 -0.00001 0.00000 0.00002 0.00002 -1.33175 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.131367D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-104|Freq|RB3LYP|6-31G(d,p)|B3H6N3|JH3414|10 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |Borazine frequency and MOs||0,1|H,2.0951142006,-1.2096146525,0.|H,2.2 914180457,1.3229509208,0.|H,0.,2.4192295907,0.|H,-2.2914180457,1.32295 09208,0.|H,-2.0951142006,-1.2096146525,0.|H,0.,-2.6459015558,0.|B,-1.2 565680137,0.7254799762,0.|B,1.2565680137,0.7254799762,0.|B,0.,-1.45095 96667,0.|N,0.,1.40948,0.|N,-1.2206454036,-0.7047398571,0.|N,1.22064540 36,-0.7047398571,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.6845 822|RMSD=2.281e-009|RMSF=6.586e-005|ZeroPoint=0.0936055|Thermal=0.0988 196|Dipole=0.,0.,0.|DipoleDeriv=0.1409264,0.0237483,0.,0.0237046,0.168 3217,0.,0.,0.,0.2573374,-0.3054077,-0.1008339,0.,-0.1008374,-0.1888796 ,0.,0.,0.,-0.1248491,0.1820245,0.0000105,0.,-0.0000113,0.1272328,0.,0. ,0.,0.2573535,-0.3054077,0.1008339,0.,0.1008374,-0.1888796,0.,0.,0.,-0 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1,0.,0.,0.00804037,0.,0.,0.07149438,-0.35590917,0.17121263,0.,0.003527 50,-0.02387640,0.,-0.00467515,0.00329972,0.,0.00027333,0.00159662,0.,- 0.00308521,0.00375986,0.,0.00121418,-0.00178359,0.,-0.00929970,-0.0211 8935,0.,-0.10286095,0.01133175,0.,-0.23114349,-0.10985732,0.,0.0221932 2,0.03209917,0.,-0.04841513,0.00866658,0.,0.72818211,0.17121295,-0.158 20780,0.,-0.00044795,-0.01360079,0.,0.00284191,0.00099064,0.,0.0015970 8,0.00211684,0.,0.00421767,-0.00059930,0.,-0.02521184,-0.01128790,0.,- 0.02119012,-0.03376902,0.,-0.03579336,-0.28802726,0.,-0.06273222,-0.15 974471,0.,0.04943231,-0.02487902,0.,-0.00866656,0.04572932,0.,-0.07525 754,0.64128218,0.,0.,-0.01932491,0.,0.,0.01117946,0.,0.,0.00436609,0., 0.,-0.00048769,0.,0.,0.00436609,0.,0.,0.01118064,0.,0.,-0.00397693,0., 0.,-0.04743913,0.,0.,-0.04743913,0.,0.,0.00804037,0.,0.,0.00804037,0., 0.,0.07149438||0.00003290,-0.00001899,0.,-0.00007540,-0.00004353,0.,0. ,0.00003799,0.,0.00007540,-0.00004353,0.,-0.00003290,-0.00001899,0.,0. ,0.00008706,0.,-0.00017899,0.00010334,0.,0.00017899,0.00010334,0.,0.,- 0.00020668,0.,0.,-0.00001759,0.,0.00001524,0.00000880,0.,-0.00001524,0 .00000880,0.|||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 19:52:27 2018.