Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5392. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-May-2018 ****************************************** %chk=H:\MODELLING\dmd_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 N 0. 1.40915 0. B 1.25669 0.72555 0. N 1.22036 -0.70458 0. B 0. -1.4511 0. N -1.22036 -0.70458 0. B -1.25669 0.72555 0. H 0. 2.41892 0. H 2.29157 1.32304 0. H 2.09485 -1.20946 0. H 0. -2.64607 0. H -2.09485 -1.20946 0. H -2.29157 1.32304 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 7 0 0.000000 1.409149 0.000000 2 5 0 1.256687 0.725549 0.000000 3 7 0 1.220359 -0.704575 0.000000 4 5 0 0.000000 -1.451097 0.000000 5 7 0 -1.220359 -0.704575 0.000000 6 5 0 -1.256687 0.725549 0.000000 7 1 0 0.000000 2.418924 0.000000 8 1 0 2.291565 1.323036 0.000000 9 1 0 2.094850 -1.209462 0.000000 10 1 0 0.000000 -2.646071 0.000000 11 1 0 -2.094850 -1.209462 0.000000 12 1 0 -2.291565 1.323036 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 B 1.430584 0.000000 3 N 2.440718 1.430585 0.000000 4 B 2.860246 2.513374 1.430584 0.000000 5 N 2.440718 2.860247 2.440718 1.430584 0.000000 6 B 1.430584 2.513374 2.860247 2.513374 1.430585 7 H 1.009775 2.108739 3.353434 3.870021 3.353434 8 H 2.293182 1.194974 2.293183 3.598206 4.055221 9 H 3.353434 2.108740 1.009775 2.108740 3.353434 10 H 4.055220 3.598206 2.293182 1.194974 2.293182 11 H 3.353434 3.870022 3.353434 2.108740 1.009775 12 H 2.293182 3.598206 4.055221 3.598206 2.293183 6 7 8 9 10 6 B 0.000000 7 H 2.108739 0.000000 8 H 3.598206 2.540126 0.000000 9 H 3.870022 4.189699 2.540127 0.000000 10 H 3.598206 5.064995 4.583130 2.540126 0.000000 11 H 2.108740 4.189699 5.064996 4.189700 2.540126 12 H 1.194974 2.540126 4.583130 5.064996 4.583130 11 12 11 H 0.000000 12 H 2.540127 0.000000 Stoichiometry B3H6N3 Framework group C3V[3SGV(BH2N)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 1.409149 0.000000 2 5 0 1.256687 0.725549 0.000000 3 7 0 1.220359 -0.704575 0.000000 4 5 0 0.000000 -1.451097 0.000000 5 7 0 -1.220359 -0.704575 0.000000 6 5 0 -1.256687 0.725549 0.000000 7 1 0 0.000000 2.418924 0.000000 8 1 0 2.291565 1.323036 0.000000 9 1 0 2.094850 -1.209462 0.000000 10 1 0 0.000000 -2.646072 0.000000 11 1 0 -2.094850 -1.209462 0.000000 12 1 0 -2.291565 1.323036 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2691815 5.2691815 2.6345908 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A' symmetry. There are 50 symmetry adapted cartesian basis functions of A" symmetry. There are 70 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7557398577 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= 4.15D-03 NBF= 70 50 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 70 50 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) (A1) (E) (E) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (E) (E) (A1) (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=39634530. 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) = -242.684587635 A.U. after 12 cycles NFock= 12 Conv=0.24D-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=39574835. 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= 6.56D+00 6.96D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 6.62D-01 1.60D-01. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 1.72D-02 2.85D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 1.38D-04 2.14D-03. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 6.89D-07 1.45D-04. 7 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.58D-09 7.33D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.72D-12 3.44D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 6.67D-09 XBig12= 7.92D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 101 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) (A1) (E) (E) (E) (E) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (E) (E) (A1) (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 -- -14.31543 -14.31543 -14.31543 -6.74678 -6.74677 Alpha occ. eigenvalues -- -6.74677 -0.88854 -0.83511 -0.83511 -0.55128 Alpha occ. eigenvalues -- -0.52457 -0.52457 -0.43391 -0.43391 -0.43199 Alpha occ. eigenvalues -- -0.38650 -0.36131 -0.32000 -0.32000 -0.27589 Alpha occ. eigenvalues -- -0.27589 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08957 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12502 0.16900 0.19639 0.19639 0.24246 Alpha virt. eigenvalues -- 0.27177 0.27177 0.28707 0.34578 0.34578 Alpha virt. eigenvalues -- 0.42108 0.45497 0.45497 0.47912 0.47912 Alpha virt. eigenvalues -- 0.50091 0.55303 0.55303 0.63686 0.67025 Alpha virt. eigenvalues -- 0.76390 0.76390 0.79024 0.79024 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87416 0.88021 0.88506 0.88905 Alpha virt. eigenvalues -- 0.88905 1.02088 1.07241 1.07241 1.09348 Alpha virt. eigenvalues -- 1.11048 1.12920 1.20948 1.20948 1.24715 Alpha virt. eigenvalues -- 1.24715 1.30874 1.30874 1.31043 1.42175 Alpha virt. eigenvalues -- 1.42175 1.49858 1.66289 1.74484 1.74484 Alpha virt. eigenvalues -- 1.80258 1.80258 1.84789 1.84789 1.91400 Alpha virt. eigenvalues -- 1.93282 1.93282 1.98901 2.14884 2.14884 Alpha virt. eigenvalues -- 2.29923 2.32516 2.33073 2.33073 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35640 2.37699 2.37699 2.44106 Alpha virt. eigenvalues -- 2.47252 2.49643 2.49643 2.59837 2.59837 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73524 2.90068 2.90068 Alpha virt. eigenvalues -- 2.90146 3.11289 3.14822 3.14822 3.15237 Alpha virt. eigenvalues -- 3.44246 3.44246 3.56541 3.62929 3.62929 Alpha virt. eigenvalues -- 4.02029 4.16609 4.16609 4.31368 Molecular Orbital Coefficients: 1 2 3 4 5 (E)--O (E)--O (A1)--O (A1)--O (E)--O Eigenvalues -- -14.31543 -14.31543 -14.31543 -6.74678 -6.74677 1 1 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00000 2 2S 0.00000 0.02840 0.02017 0.00097 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00027 4 2PY 0.00000 0.00038 0.00025 -0.00038 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00368 0.00246 -0.00856 0.00000 7 3PX -0.00003 0.00000 0.00000 0.00000 -0.00318 8 3PY 0.00000 -0.00011 0.00010 0.00492 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00705 -0.00501 0.00042 0.00000 11 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00000 12 4ZZ 0.00000 -0.00693 -0.00486 0.00066 0.00000 13 4XY 0.00003 0.00000 0.00000 0.00000 -0.00035 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 B 1S 0.00000 0.00000 0.00001 0.57325 0.70198 17 2S 0.00010 0.00006 0.00022 0.03277 0.03997 18 2PX -0.00001 -0.00028 -0.00025 -0.00139 -0.00105 19 2PY -0.00028 0.00032 -0.00015 -0.00080 -0.00054 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00041 -0.00024 -0.00054 -0.00460 -0.00844 22 3PX 0.00003 0.00022 0.00007 -0.00490 0.00198 23 3PY 0.00022 -0.00023 0.00004 -0.00283 0.00168 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00002 0.00019 0.00011 -0.00456 -0.00672 26 4YY 0.00021 -0.00008 0.00021 -0.00478 -0.00603 27 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 -0.00726 28 4XY 0.00000 -0.00013 -0.00009 0.00022 -0.00025 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 N 1S 0.70187 -0.40522 0.57308 -0.00007 -0.00025 32 2S 0.02460 -0.01420 0.02017 0.00097 -0.00013 33 2PX 0.00028 -0.00016 0.00021 -0.00033 -0.00003 34 2PY -0.00016 0.00009 -0.00012 0.00019 0.00017 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00318 -0.00184 0.00246 -0.00856 0.00102 37 3PX -0.00009 0.00004 0.00009 0.00426 -0.00021 38 3PY 0.00004 -0.00005 -0.00005 -0.00246 -0.00172 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00594 0.00345 -0.00493 0.00015 -0.00049 41 4YY -0.00607 0.00347 -0.00499 0.00033 -0.00012 42 4ZZ -0.00600 0.00346 -0.00486 0.00066 0.00004 43 4XY -0.00010 0.00007 -0.00005 0.00018 0.00002 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 4 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 5 N 1S -0.70187 -0.40522 0.57308 -0.00007 0.00025 62 2S -0.02460 -0.01420 0.02017 0.00097 0.00013 63 2PX 0.00028 0.00016 -0.00021 0.00033 -0.00003 64 2PY 0.00016 0.00009 -0.00012 0.00019 -0.00017 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00318 -0.00184 0.00246 -0.00856 -0.00102 67 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0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00002 0.00000 -0.00001 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00004 0.00000 0.00029 0.00000 0.00000 112 2S -0.00090 0.00011 0.00057 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00003 0.00000 0.00001 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 12 H 1S -0.00096 -0.00022 0.00384 0.00000 0.00000 117 2S -0.00331 0.00021 0.00181 0.00000 0.00000 118 3PX -0.00003 -0.00002 0.00005 0.00000 0.00000 119 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 91 92 93 94 95 91 7 H 1S 0.21647 92 2S 0.07942 0.07791 93 3PX 0.00000 0.00000 0.00056 94 3PY 0.00000 0.00000 0.00000 0.00105 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 96 8 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00000 97 2S -0.00090 -0.00221 -0.00008 -0.00001 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00001 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00221 -0.00008 -0.00001 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 8 H 1S 0.21118 97 2S 0.14968 0.26848 98 3PX 0.00000 0.00000 0.00030 99 3PY 0.00000 0.00000 0.00000 0.00012 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 101 9 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 102 2S -0.00023 -0.00221 0.00000 -0.00001 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00001 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 9 H 1S 0.21647 102 2S 0.07942 0.07791 103 3PX 0.00000 0.00000 0.00093 104 3PY 0.00000 0.00000 0.00000 0.00068 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 106 10 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00000 107 2S -0.00090 -0.00221 -0.00005 -0.00003 0.00000 108 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00001 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 10 H 1S 0.21118 107 2S 0.14968 0.26848 108 3PX 0.00000 0.00000 0.00002 109 3PY 0.00000 0.00000 0.00000 0.00039 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 111 11 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 112 2S -0.00023 -0.00221 -0.00001 0.00000 0.00000 113 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 H 1S 0.21647 112 2S 0.07942 0.07791 113 3PX 0.00000 0.00000 0.00093 114 3PY 0.00000 0.00000 0.00000 0.00068 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 116 12 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00221 0.00000 -0.00008 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.21118 117 2S 0.14968 0.26848 118 3PX 0.00000 0.00000 0.00030 119 3PY 0.00000 0.00000 0.00000 0.00012 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 Gross orbital populations: 1 1 1 N 1S 1.99164 2 2S 0.77184 3 2PX 0.88745 4 2PY 0.80678 5 2PZ 0.86379 6 3S 0.79857 7 3PX 0.33520 8 3PY 0.35004 9 3PZ 0.68624 10 4XX -0.00294 11 4YY -0.00372 12 4ZZ -0.01870 13 4XY 0.00303 14 4XZ 0.00113 15 4YZ 0.00055 16 2 B 1S 1.99177 17 2S 0.54679 18 2PX 0.63450 19 2PY 0.61131 20 2PZ 0.25168 21 3S 0.24552 22 3PX 0.09914 23 3PY 0.05927 24 3PZ 0.16727 25 4XX 0.02598 26 4YY 0.02927 27 4ZZ -0.02133 28 4XY 0.02978 29 4XZ 0.00820 30 4YZ 0.01361 31 3 N 1S 1.99164 32 2S 0.77184 33 2PX 0.82695 34 2PY 0.86728 35 2PZ 0.86379 36 3S 0.79857 37 3PX 0.34633 38 3PY 0.33891 39 3PZ 0.68624 40 4XX -0.00543 41 4YY -0.00504 42 4ZZ -0.01870 43 4XY 0.00684 44 4XZ 0.00070 45 4YZ 0.00099 46 4 B 1S 1.99177 47 2S 0.54679 48 2PX 0.59972 49 2PY 0.64609 50 2PZ 0.25168 51 3S 0.24552 52 3PX 0.03933 53 3PY 0.11908 54 3PZ 0.16727 55 4XX 0.02926 56 4YY 0.02269 57 4ZZ -0.02133 58 4XY 0.03308 59 4XZ 0.01631 60 4YZ 0.00550 61 5 N 1S 1.99164 62 2S 0.77184 63 2PX 0.82695 64 2PY 0.86728 65 2PZ 0.86379 66 3S 0.79857 67 3PX 0.34633 68 3PY 0.33891 69 3PZ 0.68624 70 4XX -0.00543 71 4YY -0.00504 72 4ZZ -0.01870 73 4XY 0.00684 74 4XZ 0.00070 75 4YZ 0.00099 76 6 B 1S 1.99177 77 2S 0.54679 78 2PX 0.63450 79 2PY 0.61131 80 2PZ 0.25168 81 3S 0.24552 82 3PX 0.09914 83 3PY 0.05927 84 3PZ 0.16727 85 4XX 0.02598 86 4YY 0.02927 87 4ZZ -0.02133 88 4XY 0.02978 89 4XZ 0.00820 90 4YZ 0.01361 91 7 H 1S 0.52087 92 2S 0.20153 93 3PX 0.00600 94 3PY 0.01428 95 3PZ 0.00699 96 8 H 1S 0.52873 97 2S 0.55186 98 3PX 0.00395 99 3PY 0.00160 100 3PZ 0.00052 101 9 H 1S 0.52087 102 2S 0.20153 103 3PX 0.01221 104 3PY 0.00807 105 3PZ 0.00699 106 10 H 1S 0.52873 107 2S 0.55186 108 3PX 0.00042 109 3PY 0.00513 110 3PZ 0.00052 111 11 H 1S 0.52087 112 2S 0.20153 113 3PX 0.01221 114 3PY 0.00807 115 3PZ 0.00699 116 12 H 1S 0.52873 117 2S 0.55186 118 3PX 0.00395 119 3PY 0.00160 120 3PZ 0.00052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.334952 0.460223 -0.026730 -0.017037 -0.026730 0.460223 2 B 0.460223 3.477753 0.460223 -0.009031 -0.017037 -0.009031 3 N -0.026730 0.460223 6.334952 0.460223 -0.026730 -0.017037 4 B -0.017037 -0.009031 0.460223 3.477753 0.460223 -0.009031 5 N -0.026730 -0.017037 -0.026730 0.460223 6.334952 0.460223 6 B 0.460223 -0.009031 -0.017037 -0.009031 0.460223 3.477753 7 H 0.356154 -0.030053 0.002247 0.000833 0.002247 -0.030053 8 H -0.037294 0.383128 -0.037294 0.002904 -0.000062 0.002904 9 H 0.002247 -0.030053 0.356154 -0.030053 0.002247 0.000833 10 H -0.000062 0.002904 -0.037294 0.383128 -0.037294 0.002904 11 H 0.002247 0.000833 0.002247 -0.030053 0.356154 -0.030053 12 H -0.037294 0.002904 -0.000062 0.002904 -0.037294 0.383128 7 8 9 10 11 12 1 N 0.356154 -0.037294 0.002247 -0.000062 0.002247 -0.037294 2 B -0.030053 0.383128 -0.030053 0.002904 0.000833 0.002904 3 N 0.002247 -0.037294 0.356154 -0.037294 0.002247 -0.000062 4 B 0.000833 0.002904 -0.030053 0.383128 -0.030053 0.002904 5 N 0.002247 -0.000062 0.002247 -0.037294 0.356154 -0.037294 6 B -0.030053 0.002904 0.000833 0.002904 -0.030053 0.383128 7 H 0.455402 -0.003447 -0.000108 0.000008 -0.000108 -0.003447 8 H -0.003447 0.779465 -0.003447 -0.000098 0.000008 -0.000098 9 H -0.000108 -0.003447 0.455402 -0.003447 -0.000108 0.000008 10 H 0.000008 -0.000098 -0.003447 0.779465 -0.003447 -0.000098 11 H -0.000108 0.000008 -0.000108 -0.003447 0.455402 -0.003447 12 H -0.003447 -0.000098 0.000008 -0.000098 -0.003447 0.779465 Mulliken charges: 1 1 N -0.470897 2 B 0.307237 3 N -0.470897 4 B 0.307237 5 N -0.470897 6 B 0.307237 7 H 0.250327 8 H -0.086667 9 H 0.250327 10 H -0.086667 11 H 0.250327 12 H -0.086667 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.220570 2 B 0.220570 3 N -0.220570 4 B 0.220570 5 N -0.220570 6 B 0.220570 APT charges: 1 1 N -0.820342 2 B 0.837891 3 N -0.820296 4 B 0.837884 5 N -0.820296 6 B 0.837891 7 H 0.188725 8 H -0.206323 9 H 0.188716 10 H -0.206317 11 H 0.188716 12 H -0.206323 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.631617 2 B 0.631568 3 N -0.631580 4 B 0.631567 5 N -0.631580 6 B 0.631568 Electronic spatial extent (au): = 476.2067 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= -33.2427 YY= -33.2427 ZZ= -36.8211 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1928 YY= 1.1928 ZZ= -2.3856 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3806 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3806 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8635 YYYY= -303.8635 ZZZZ= -36.6044 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2878 XXZZ= -61.7495 YYZZ= -61.7495 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977557398577D+02 E-N=-9.595150984013D+02 KE= 2.403806305439D+02 Symmetry A' KE= 1.564924869286D+02 Symmetry A" KE= 8.388814361536D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (E)--O -14.315432 21.954827 2 (E)--O -14.315432 21.954827 3 (A1)--O -14.315429 21.954757 4 (A1)--O -6.746776 10.796639 5 (E)--O -6.746768 10.794920 6 (E)--O -6.746768 10.794920 7 (A1)--O -0.888543 1.824993 8 (E)--O -0.835108 1.979246 9 (E)--O -0.835108 1.979246 10 (A1)--O -0.551280 1.276397 11 (E)--O -0.524575 1.473245 12 (E)--O -0.524575 1.473245 13 (E)--O -0.433913 1.481210 14 (E)--O -0.433913 1.481210 15 (A2)--O -0.431985 1.596661 16 (A1)--O -0.386500 0.902927 17 (A1)--O -0.361315 1.143121 18 (E)--O -0.319999 1.188510 19 (E)--O -0.319999 1.188510 20 (E)--O -0.275888 1.475453 21 (E)--O -0.275888 1.475453 22 (E)--V 0.024224 1.053002 23 (E)--V 0.024224 1.053002 24 (A1)--V 0.089568 1.039747 25 (E)--V 0.118249 1.085536 26 (E)--V 0.118249 1.085536 27 (A1)--V 0.125017 1.392342 28 (A1)--V 0.169001 1.092032 29 (E)--V 0.196394 1.111870 30 (E)--V 0.196394 1.111870 31 (A2)--V 0.242459 0.752754 32 (E)--V 0.271767 1.069755 33 (E)--V 0.271767 1.069755 34 (A1)--V 0.287071 1.026736 35 (E)--V 0.345777 1.607412 36 (E)--V 0.345777 1.607412 37 (A1)--V 0.421079 1.588721 38 (E)--V 0.454973 1.253799 39 (E)--V 0.454973 1.253799 40 (E)--V 0.479122 1.516993 41 (E)--V 0.479122 1.516993 42 (A1)--V 0.500906 1.391028 43 (E)--V 0.553028 2.132741 44 (E)--V 0.553028 2.132741 45 (A1)--V 0.636865 3.008561 46 (A2)--V 0.670252 2.914011 47 (E)--V 0.763903 2.073216 48 (E)--V 0.763903 2.073216 49 (E)--V 0.790237 2.857760 50 (E)--V 0.790237 2.857760 51 (E)--V 0.838000 2.552959 52 (E)--V 0.838000 2.552959 53 (A1)--V 0.874162 1.918542 54 (A1)--V 0.880214 2.876410 55 (A1)--V 0.885063 2.854825 56 (E)--V 0.889051 2.601934 57 (E)--V 0.889051 2.601934 58 (A2)--V 1.020884 2.261159 59 (E)--V 1.072406 2.407602 60 (E)--V 1.072406 2.407602 61 (A2)--V 1.093484 2.039180 62 (A1)--V 1.110481 2.632233 63 (A1)--V 1.129197 2.032832 64 (E)--V 1.209483 2.101074 65 (E)--V 1.209483 2.101074 66 (E)--V 1.247151 2.312842 67 (E)--V 1.247151 2.312842 68 (E)--V 1.308737 2.291583 69 (E)--V 1.308737 2.291583 70 (A1)--V 1.310426 2.177087 71 (E)--V 1.421749 2.745221 72 (E)--V 1.421749 2.745221 73 (A1)--V 1.498584 2.514698 74 (A2)--V 1.662892 3.325950 75 (E)--V 1.744845 3.159860 76 (E)--V 1.744845 3.159860 77 (E)--V 1.802580 3.023874 78 (E)--V 1.802580 3.023874 79 (E)--V 1.847886 2.817780 80 (E)--V 1.847886 2.817780 81 (A1)--V 1.913996 2.886304 82 (E)--V 1.932817 3.310256 83 (E)--V 1.932817 3.310256 84 (A1)--V 1.989011 3.269814 85 (E)--V 2.148844 3.311380 86 (E)--V 2.148844 3.311380 87 (A2)--V 2.299228 3.604394 88 (A1)--V 2.325163 3.124113 89 (E)--V 2.330727 3.548251 90 (E)--V 2.330727 3.548251 91 (E)--V 2.347311 3.141308 92 (E)--V 2.347311 3.141308 93 (A1)--V 2.356404 3.796233 94 (E)--V 2.376992 3.711251 95 (E)--V 2.376992 3.711251 96 (A2)--V 2.441060 3.419409 97 (A2)--V 2.472518 3.627443 98 (E)--V 2.496433 3.784214 99 (E)--V 2.496433 3.784214 100 (E)--V 2.598366 3.553895 101 (E)--V 2.598366 3.553895 102 (E)--V 2.711190 4.140647 103 (E)--V 2.711190 4.140647 104 (A1)--V 2.735242 3.729273 105 (E)--V 2.900682 4.502463 106 (E)--V 2.900682 4.502463 107 (A1)--V 2.901465 4.661033 108 (A2)--V 3.112889 4.563631 109 (E)--V 3.148221 4.609376 110 (E)--V 3.148221 4.609376 111 (A1)--V 3.152365 5.006203 112 (E)--V 3.442463 5.691872 113 (E)--V 3.442463 5.691872 114 (A1)--V 3.565413 6.696588 115 (E)--V 3.629292 7.637686 116 (E)--V 3.629292 7.637686 117 (A1)--V 4.020289 7.867816 118 (E)--V 4.166095 9.795726 119 (E)--V 4.166095 9.795726 120 (A1)--V 4.313680 8.870495 Total kinetic energy from orbitals= 2.403806305439D+02 Exact polarizability: 62.447 0.000 62.445 0.000 0.000 27.640 Approx polarizability: 84.828 0.000 84.828 0.000 0.000 40.292 ******************************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 N 1 S Cor( 1S) 1.99943 -14.13058 2 N 1 S Val( 2S) 1.38325 -0.58955 3 N 1 S Ryd( 3S) 0.00034 1.59033 4 N 1 S Ryd( 4S) 0.00002 3.79001 5 N 1 px Val( 2p) 1.60174 -0.28168 6 N 1 px Ryd( 3p) 0.00094 1.15466 7 N 1 py Val( 2p) 1.48615 -0.22328 8 N 1 py Ryd( 3p) 0.00238 1.28104 9 N 1 pz Val( 2p) 1.62701 -0.22311 10 N 1 pz Ryd( 3p) 0.00005 0.82008 11 N 1 dxy Ryd( 3d) 0.00014 2.54158 12 N 1 dxz Ryd( 3d) 0.00004 1.98346 13 N 1 dyz Ryd( 3d) 0.00007 1.94392 14 N 1 dx2y2 Ryd( 3d) 0.00039 2.73181 15 N 1 dz2 Ryd( 3d) 0.00040 2.36146 16 B 2 S Cor( 1S) 1.99917 -6.65179 17 B 2 S Val( 2S) 0.62941 0.07007 18 B 2 S Ryd( 3S) 0.00092 0.77030 19 B 2 S Ryd( 4S) 0.00018 3.14004 20 B 2 px Val( 2p) 0.68983 0.19768 21 B 2 px Ryd( 3p) 0.00365 0.57860 22 B 2 py Val( 2p) 0.54925 0.19360 23 B 2 py Ryd( 3p) 0.00445 0.49234 24 B 2 pz Val( 2p) 0.37020 0.01429 25 B 2 pz Ryd( 3p) 0.00048 0.44323 26 B 2 dxy Ryd( 3d) 0.00150 2.20032 27 B 2 dxz Ryd( 3d) 0.00072 1.52602 28 B 2 dyz Ryd( 3d) 0.00102 1.56180 29 B 2 dx2y2 Ryd( 3d) 0.00177 2.08663 30 B 2 dz2 Ryd( 3d) 0.00050 1.90440 31 N 3 S Cor( 1S) 1.99943 -14.13058 32 N 3 S Val( 2S) 1.38325 -0.58955 33 N 3 S Ryd( 3S) 0.00034 1.59033 34 N 3 S Ryd( 4S) 0.00002 3.79001 35 N 3 px Val( 2p) 1.51505 -0.23788 36 N 3 px Ryd( 3p) 0.00202 1.24945 37 N 3 py Val( 2p) 1.57284 -0.26708 38 N 3 py Ryd( 3p) 0.00130 1.18626 39 N 3 pz Val( 2p) 1.62701 -0.22311 40 N 3 pz Ryd( 3p) 0.00005 0.82008 41 N 3 dxy Ryd( 3d) 0.00033 2.68425 42 N 3 dxz Ryd( 3d) 0.00006 1.95380 43 N 3 dyz Ryd( 3d) 0.00005 1.97357 44 N 3 dx2y2 Ryd( 3d) 0.00021 2.58914 45 N 3 dz2 Ryd( 3d) 0.00040 2.36146 46 B 4 S Cor( 1S) 1.99917 -6.65179 47 B 4 S Val( 2S) 0.62941 0.07007 48 B 4 S Ryd( 3S) 0.00092 0.77030 49 B 4 S Ryd( 4S) 0.00018 3.14004 50 B 4 px Val( 2p) 0.47896 0.19156 51 B 4 px Ryd( 3p) 0.00485 0.44921 52 B 4 py Val( 2p) 0.76012 0.19972 53 B 4 py Ryd( 3p) 0.00325 0.62173 54 B 4 pz Val( 2p) 0.37020 0.01429 55 B 4 pz Ryd( 3p) 0.00048 0.44323 56 B 4 dxy Ryd( 3d) 0.00191 2.02978 57 B 4 dxz Ryd( 3d) 0.00117 1.57970 58 B 4 dyz Ryd( 3d) 0.00057 1.50812 59 B 4 dx2y2 Ryd( 3d) 0.00136 2.25716 60 B 4 dz2 Ryd( 3d) 0.00050 1.90440 61 N 5 S Cor( 1S) 1.99943 -14.13058 62 N 5 S Val( 2S) 1.38325 -0.58955 63 N 5 S Ryd( 3S) 0.00034 1.59033 64 N 5 S Ryd( 4S) 0.00002 3.79001 65 N 5 px Val( 2p) 1.51505 -0.23788 66 N 5 px Ryd( 3p) 0.00202 1.24945 67 N 5 py Val( 2p) 1.57284 -0.26708 68 N 5 py Ryd( 3p) 0.00130 1.18626 69 N 5 pz Val( 2p) 1.62701 -0.22311 70 N 5 pz Ryd( 3p) 0.00005 0.82008 71 N 5 dxy Ryd( 3d) 0.00033 2.68425 72 N 5 dxz Ryd( 3d) 0.00006 1.95380 73 N 5 dyz Ryd( 3d) 0.00005 1.97357 74 N 5 dx2y2 Ryd( 3d) 0.00021 2.58914 75 N 5 dz2 Ryd( 3d) 0.00040 2.36146 76 B 6 S Cor( 1S) 1.99917 -6.65179 77 B 6 S Val( 2S) 0.62941 0.07007 78 B 6 S Ryd( 3S) 0.00092 0.77030 79 B 6 S Ryd( 4S) 0.00018 3.14004 80 B 6 px Val( 2p) 0.68983 0.19768 81 B 6 px Ryd( 3p) 0.00365 0.57860 82 B 6 py Val( 2p) 0.54925 0.19360 83 B 6 py Ryd( 3p) 0.00445 0.49234 84 B 6 pz Val( 2p) 0.37020 0.01429 85 B 6 pz Ryd( 3p) 0.00048 0.44323 86 B 6 dxy Ryd( 3d) 0.00150 2.20032 87 B 6 dxz Ryd( 3d) 0.00072 1.52602 88 B 6 dyz Ryd( 3d) 0.00102 1.56180 89 B 6 dx2y2 Ryd( 3d) 0.00177 2.08663 90 B 6 dz2 Ryd( 3d) 0.00050 1.90440 91 H 7 S Val( 1S) 0.56579 0.16523 92 H 7 S Ryd( 2S) 0.00101 0.62911 93 H 7 px Ryd( 2p) 0.00035 2.51080 94 H 7 py Ryd( 2p) 0.00053 3.09276 95 H 7 pz Ryd( 2p) 0.00039 2.26810 96 H 8 S Val( 1S) 1.07582 0.00996 97 H 8 S Ryd( 2S) 0.00025 0.73746 98 H 8 px Ryd( 2p) 0.00032 2.82226 99 H 8 py Ryd( 2p) 0.00011 2.54038 100 H 8 pz Ryd( 2p) 0.00001 2.22595 101 H 9 S Val( 1S) 0.56579 0.16523 102 H 9 S Ryd( 2S) 0.00101 0.62911 103 H 9 px Ryd( 2p) 0.00049 2.94727 104 H 9 py Ryd( 2p) 0.00040 2.65629 105 H 9 pz Ryd( 2p) 0.00039 2.26810 106 H 10 S Val( 1S) 1.07582 0.00996 107 H 10 S Ryd( 2S) 0.00025 0.73746 108 H 10 px Ryd( 2p) 0.00001 2.39944 109 H 10 py Ryd( 2p) 0.00042 2.96320 110 H 10 pz Ryd( 2p) 0.00001 2.22595 111 H 11 S Val( 1S) 0.56579 0.16523 112 H 11 S Ryd( 2S) 0.00101 0.62911 113 H 11 px Ryd( 2p) 0.00049 2.94727 114 H 11 py Ryd( 2p) 0.00040 2.65629 115 H 11 pz Ryd( 2p) 0.00039 2.26810 116 H 12 S Val( 1S) 1.07582 0.00996 117 H 12 S Ryd( 2S) 0.00025 0.73746 118 H 12 px Ryd( 2p) 0.00032 2.82226 119 H 12 py Ryd( 2p) 0.00011 2.54038 120 H 12 pz Ryd( 2p) 0.00001 2.22595 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.10235 1.99943 6.09815 0.00478 8.10235 B 2 0.74694 1.99917 2.23869 0.01520 4.25306 N 3 -1.10235 1.99943 6.09815 0.00478 8.10235 B 4 0.74694 1.99917 2.23869 0.01520 4.25306 N 5 -1.10235 1.99943 6.09815 0.00478 8.10235 B 6 0.74694 1.99917 2.23869 0.01520 4.25306 H 7 0.43192 0.00000 0.56579 0.00229 0.56808 H 8 -0.07651 0.00000 1.07582 0.00069 1.07651 H 9 0.43192 0.00000 0.56579 0.00229 0.56808 H 10 -0.07651 0.00000 1.07582 0.00069 1.07651 H 11 0.43192 0.00000 0.56579 0.00229 0.56808 H 12 -0.07651 0.00000 1.07582 0.00069 1.07651 ======================================================================= * Total * 0.00000 11.99579 29.93533 0.06888 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93533 ( 99.7844% of 30) Natural Minimal Basis 41.93112 ( 99.8360% of 42) Natural Rydberg Basis 0.06888 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.38)2p( 4.71) B 2 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 3 [core]2S( 1.38)2p( 4.71) B 4 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 5 [core]2S( 1.38)2p( 4.71) B 6 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 7 1S( 0.57) H 8 1S( 1.08) H 9 1S( 0.57) H 10 1S( 1.08) H 11 1S( 0.57) H 12 1S( 1.08) 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 40.69812 1.30188 6 12 0 3 3 3 0.03 2(2) 1.90 40.69812 1.30188 6 12 0 3 3 3 0.03 3(1) 1.80 41.08580 0.91420 6 14 0 1 1 3 0.03 4(2) 1.80 41.27965 0.72035 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28385 ( 97.613% of 30) ================== ============================ Total Lewis 41.27965 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67710 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72035 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98438) BD ( 1) N 1 - B 2 ( 76.47%) 0.8745* N 1 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3377 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 ( 23.53%) 0.4851* B 2 s( 31.24%)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 0.0274 -0.0206 2. (1.82088) BD ( 2) N 1 - B 2 ( 88.21%) 0.9392* N 1 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 ( 11.79%) 0.3433* B 2 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 3. (1.98438) BD ( 1) N 1 - B 6 ( 76.47%) 0.8745* N 1 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3377 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 ( 23.53%) 0.4851* B 6 s( 31.24%)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 -0.0274 0.0206 4. (1.98494) BD ( 1) N 1 - H 7 ( 71.92%) 0.8480* N 1 s( 22.80%)p 3.38( 77.17%)d 0.00( 0.03%) -0.0002 0.4774 -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 ( 28.08%) 0.5299* H 7 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 5. (1.98438) BD ( 1) B 2 - N 3 ( 23.53%) 0.4851* B 2 s( 31.24%)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 -0.0449 -0.0206 ( 76.47%) 0.8745* N 3 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0611 0.0137 0.7812 -0.0081 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0071 -0.0085 6. (1.98670) BD ( 1) B 2 - H 8 ( 45.97%) 0.6780* B 2 s( 37.49%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 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 ( 54.03%) 0.7350* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 7. (1.98438) BD ( 1) N 3 - B 4 ( 76.47%) 0.8745* N 3 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6460 -0.0138 0.4435 0.0078 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0027 0.0085 ( 23.53%) 0.4851* B 4 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4322 0.0084 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 8. (1.82088) BD ( 2) N 3 - B 4 ( 88.21%) 0.9392* N 3 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 ( 11.79%) 0.3433* B 4 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0477 0.0386 0.0000 0.0000 9. (1.98494) BD ( 1) N 3 - H 9 ( 71.92%) 0.8480* N 3 s( 22.80%)p 3.38( 77.17%)d 0.00( 0.03%) -0.0002 0.4774 -0.0113 0.0006 0.7607 0.0113 -0.4392 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 ( 28.08%) 0.5299* H 9 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 10. (1.98438) BD ( 1) B 4 - N 5 ( 23.53%) 0.4851* B 4 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4322 -0.0084 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 76.47%) 0.8745* N 5 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6460 -0.0138 -0.4435 -0.0078 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0027 -0.0085 11. (1.98670) BD ( 1) B 4 - H 10 ( 45.97%) 0.6780* B 4 s( 37.49%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 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 ( 54.03%) 0.7350* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 12. (1.98438) BD ( 1) N 5 - B 6 ( 76.47%) 0.8745* N 5 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0611 -0.0137 0.7812 -0.0081 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 6 s( 31.24%)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 -0.0449 -0.0206 13. (1.82088) BD ( 2) N 5 - B 6 ( 88.21%) 0.9392* N 5 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 ( 11.79%) 0.3433* B 6 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0096 -0.0606 0.0000 0.0000 14. (1.98494) BD ( 1) N 5 - H 11 ( 71.92%) 0.8480* N 5 s( 22.80%)p 3.38( 77.17%)d 0.00( 0.03%) 0.0002 -0.4774 0.0113 -0.0006 0.7607 0.0113 0.4392 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 ( 28.08%) 0.5299* H 11 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 15. (1.98670) BD ( 1) B 6 - H 12 ( 45.97%) 0.6780* B 6 s( 37.49%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 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 ( 54.03%) 0.7350* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 16. (1.99943) CR ( 1) N 1 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 17. (1.99917) CR ( 1) B 2 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. (1.99943) CR ( 1) N 3 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 19. (1.99917) CR ( 1) B 4 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 20. (1.99943) CR ( 1) N 5 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. (1.99917) CR ( 1) B 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00156) RY*( 1) N 1 s( 0.72%)p99.99( 92.48%)d 9.38( 6.79%) 0.0000 -0.0249 0.0793 -0.0185 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2606 0.0000 23. (0.00095) RY*( 2) N 1 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0010 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 24. (0.00010) RY*( 3) N 1 s( 81.06%)p 0.00( 0.12%)d 0.23( 18.82%) 0.0000 -0.0044 0.8794 0.1932 0.0000 0.0000 0.0050 0.0341 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3799 -0.2094 25. (0.00009) RY*( 4) N 1 s( 0.00%)p 1.00( 58.01%)d 0.72( 41.99%) 26. (0.00004) RY*( 5) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00003) RY*( 6) N 1 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 28. (0.00002) RY*( 7) N 1 s( 99.66%)p 0.00( 0.12%)d 0.00( 0.23%) 29. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 41.99%)d 1.38( 58.01%) 30. (0.00001) RY*( 9) N 1 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 31. (0.00001) RY*(10) N 1 s( 5.36%)p 0.01( 0.04%)d17.64( 94.60%) 32. (0.00332) RY*( 1) B 2 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 -0.0349 -0.7743 -0.0201 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -0.0479 33. (0.00272) RY*( 2) B 2 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 -0.0069 0.0000 0.0000 0.0119 0.0000 34. (0.00202) RY*( 3) B 2 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 35. (0.00072) RY*( 4) B 2 s( 86.70%)p 0.03( 3.02%)d 0.12( 10.28%) 0.0000 0.0145 0.9310 0.0054 -0.0258 0.1484 -0.0149 0.0857 0.0000 0.0000 0.2764 0.0000 0.0000 0.1596 0.0307 36. (0.00042) RY*( 5) B 2 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.0092 -0.0499 -0.0160 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 37. (0.00021) RY*( 6) B 2 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1351 0.9215 0.0067 -0.1170 0.0038 -0.0676 0.0000 0.0000 -0.2925 0.0000 0.0000 -0.1689 0.0134 38. (0.00012) RY*( 7) B 2 s( 0.00%)p 1.00( 63.36%)d 0.58( 36.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7960 0.0000 -0.5147 -0.3185 0.0000 0.0000 39. (0.00000) RY*( 8) B 2 s( 26.29%)p 0.57( 15.00%)d 2.23( 58.72%) 40. (0.00000) RY*( 9) B 2 s( 0.00%)p 1.00( 36.76%)d 1.72( 63.24%) 41. (0.00001) RY*(10) B 2 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 42. (0.00156) RY*( 1) N 3 s( 0.72%)p99.99( 92.48%)d 9.38( 6.79%) 0.0000 -0.0249 0.0793 -0.0185 0.0034 0.8328 -0.0019 -0.4808 0.0000 0.0000 0.2257 0.0000 0.0000 -0.1303 0.0000 43. (0.00095) RY*( 2) N 3 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 44. (0.00010) RY*( 3) N 3 s( 81.06%)p 0.00( 0.12%)d 0.23( 18.82%) 0.0000 -0.0044 0.8794 0.1932 0.0043 0.0295 -0.0025 -0.0170 0.0000 0.0000 -0.3290 0.0000 0.0000 0.1900 -0.2094 45. (0.00009) RY*( 4) N 3 s( 0.00%)p 1.00( 58.01%)d 0.72( 41.99%) 46. (0.00004) RY*( 5) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00003) RY*( 6) N 3 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 48. (0.00002) RY*( 7) N 3 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 49. (0.00000) RY*( 8) N 3 s( 0.00%)p 1.00( 41.99%)d 1.38( 58.01%) 50. (0.00001) RY*( 9) N 3 s( 13.31%)p 0.54( 7.23%)d 5.97( 79.46%) 51. (0.00001) RY*(10) N 3 s( 5.31%)p 0.01( 0.04%)d17.83( 94.66%) 52. (0.00332) RY*( 1) B 4 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -0.0479 53. (0.00272) RY*( 2) B 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0137 0.0000 0.0000 0.0000 0.0000 54. (0.00202) RY*( 3) B 4 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 0.9987 0.0093 0.0000 0.0000 55. (0.00072) RY*( 4) B 4 s( 86.70%)p 0.03( 3.02%)d 0.12( 10.28%) 0.0000 0.0145 0.9310 0.0054 0.0000 0.0000 0.0298 -0.1713 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3191 0.0307 56. (0.00042) RY*( 5) B 4 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0576 -0.0185 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 57. (0.00021) RY*( 6) B 4 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1351 0.9215 0.0000 0.0000 -0.0077 0.1351 0.0000 0.0000 0.0000 0.0000 0.0000 0.3377 0.0134 58. (0.00012) RY*( 7) B 4 s( 0.00%)p 1.00( 63.36%)d 0.58( 36.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7960 0.0000 -0.0184 0.6050 0.0000 0.0000 59. (0.00000) RY*( 8) B 4 s( 0.00%)p 1.00( 36.76%)d 1.72( 63.24%) 60. (0.00000) RY*( 9) B 4 s( 26.30%)p 0.57( 14.96%)d 2.23( 58.74%) 61. (0.00001) RY*(10) B 4 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 62. (0.00156) RY*( 1) N 5 s( 0.72%)p99.99( 92.48%)d 9.38( 6.79%) 0.0000 -0.0249 0.0793 -0.0185 -0.0034 -0.8328 -0.0019 -0.4808 0.0000 0.0000 -0.2257 0.0000 0.0000 -0.1303 0.0000 63. (0.00095) RY*( 2) N 5 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 64. (0.00010) RY*( 3) N 5 s( 81.06%)p 0.00( 0.12%)d 0.23( 18.82%) 0.0000 -0.0044 0.8794 0.1932 -0.0043 -0.0295 -0.0025 -0.0170 0.0000 0.0000 0.3290 0.0000 0.0000 0.1900 -0.2094 65. (0.00009) RY*( 4) N 5 s( 0.00%)p 1.00( 58.01%)d 0.72( 41.99%) 66. (0.00004) RY*( 5) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 67. (0.00003) RY*( 6) N 5 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 68. (0.00002) RY*( 7) N 5 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 69. (0.00000) RY*( 8) N 5 s( 0.00%)p 1.00( 41.99%)d 1.38( 58.01%) 70. (0.00001) RY*( 9) N 5 s( 13.31%)p 0.54( 7.23%)d 5.97( 79.46%) 71. (0.00001) RY*(10) N 5 s( 5.31%)p 0.01( 0.04%)d17.83( 94.66%) 72. (0.00332) RY*( 1) B 6 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 0.0349 0.7743 -0.0201 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -0.0479 73. (0.00272) RY*( 2) B 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0069 0.0000 0.0000 0.0119 0.0000 74. (0.00202) RY*( 3) B 6 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 0.4913 0.8696 0.0000 0.0000 75. (0.00072) RY*( 4) B 6 s( 86.70%)p 0.03( 3.02%)d 0.12( 10.28%) 0.0000 0.0145 0.9310 0.0054 0.0258 -0.1484 -0.0149 0.0857 0.0000 0.0000 -0.2764 0.0000 0.0000 0.1596 0.0307 76. (0.00042) RY*( 5) B 6 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0092 -0.0499 -0.0160 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 77. (0.00021) RY*( 6) B 6 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1351 0.9215 -0.0067 0.1170 0.0038 -0.0676 0.0000 0.0000 0.2925 0.0000 0.0000 -0.1689 0.0134 78. (0.00012) RY*( 7) B 6 s( 0.00%)p 1.00( 63.36%)d 0.58( 36.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7960 0.0000 0.5332 -0.2865 0.0000 0.0000 79. (0.00000) RY*( 8) B 6 s( 26.29%)p 0.57( 15.00%)d 2.23( 58.72%) 80. (0.00000) RY*( 9) B 6 s( 0.00%)p 1.00( 36.76%)d 1.72( 63.24%) 81. (0.00001) RY*(10) B 6 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 82. (0.00102) RY*( 1) H 7 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 0.0000 83. (0.00039) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 84. (0.00035) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 85. (0.00001) RY*( 4) H 7 s( 1.52%)p64.92( 98.48%) 86. (0.00026) RY*( 1) H 8 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0301 0.0174 0.0000 87. (0.00001) RY*( 2) H 8 s( 0.12%)p99.99( 99.88%) 88. (0.00001) RY*( 3) H 8 s( 0.04%)p99.99( 99.96%) 89. (0.00001) RY*( 4) H 8 s( 0.00%)p 1.00(100.00%) 90. (0.00102) RY*( 1) H 9 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 -0.0598 0.0000 91. (0.00039) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 92. (0.00035) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 93. (0.00001) RY*( 4) H 9 s( 1.52%)p64.92( 98.48%) 94. (0.00026) RY*( 1) H 10 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0348 0.0000 95. (0.00001) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 96. (0.00001) RY*( 3) H 10 s( 0.16%)p99.99( 99.84%) 97. (0.00001) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 98. (0.00102) RY*( 1) H 11 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 -0.0598 0.0000 99. (0.00039) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 100. (0.00035) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 101. (0.00001) RY*( 4) H 11 s( 1.52%)p64.92( 98.48%) 102. (0.00026) RY*( 1) H 12 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0301 0.0174 0.0000 103. (0.00001) RY*( 2) H 12 s( 0.12%)p99.99( 99.88%) 104. (0.00001) RY*( 3) H 12 s( 0.04%)p99.99( 99.96%) 105. (0.00001) RY*( 4) H 12 s( 0.00%)p 1.00(100.00%) 106. (0.01539) BD*( 1) N 1 - B 2 ( 23.53%) 0.4851* N 1 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.7071 0.0001 0.3377 -0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0044 0.0085 ( 76.47%) -0.8745* B 2 s( 31.24%)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 -0.0274 0.0206 107. (0.17644) BD*( 2) N 1 - B 2 ( 11.79%) 0.3433* N 1 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 ( 88.21%) -0.9392* B 2 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 108. (0.01539) BD*( 1) N 1 - B 6 ( 23.53%) 0.4851* N 1 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.7071 0.0001 -0.3377 0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 0.0044 -0.0085 ( 76.47%) -0.8745* B 6 s( 31.24%)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 0.0274 -0.0206 109. (0.01235) BD*( 1) N 1 - H 7 ( 28.08%) 0.5299* N 1 s( 22.80%)p 3.38( 77.17%)d 0.00( 0.03%) 0.0002 -0.4774 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 ( 71.92%) -0.8480* H 7 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 0.0295 0.0000 110. (0.01539) BD*( 1) B 2 - N 3 ( 76.47%) 0.8745* B 2 s( 31.24%)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 -0.0449 -0.0206 ( 23.53%) -0.4851* N 3 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0611 0.0137 0.7812 -0.0081 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0071 -0.0085 111. (0.00613) BD*( 1) B 2 - H 8 ( 54.03%) 0.7350* B 2 s( 37.49%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 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 ( 45.97%) -0.6780* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 112. (0.01539) BD*( 1) N 3 - B 4 ( 23.53%) 0.4851* N 3 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6460 0.0138 -0.4435 -0.0078 0.0000 0.0000 0.0067 0.0000 0.0000 0.0027 -0.0085 ( 76.47%) -0.8745* B 4 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7036 0.0572 0.4322 -0.0084 0.0000 0.0000 0.0417 0.0000 0.0000 0.0175 -0.0206 113. (0.17644) BD*( 2) N 3 - B 4 ( 11.79%) 0.3433* N 3 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 ( 88.21%) -0.9392* B 4 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0477 -0.0386 0.0000 0.0000 114. (0.01235) BD*( 1) N 3 - H 9 ( 28.08%) 0.5299* N 3 s( 22.80%)p 3.38( 77.17%)d 0.00( 0.03%) 0.0002 -0.4774 0.0113 -0.0006 -0.7607 -0.0113 0.4392 0.0065 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0061 0.0119 ( 71.92%) -0.8480* H 9 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0256 -0.0148 0.0000 115. (0.01539) BD*( 1) B 4 - N 5 ( 76.47%) 0.8745* B 4 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4322 -0.0084 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 23.53%) -0.4851* N 5 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6460 -0.0138 -0.4435 -0.0078 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0027 -0.0085 116. (0.00613) BD*( 1) B 4 - H 10 ( 54.03%) 0.7350* B 4 s( 37.49%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 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 ( 45.97%) -0.6780* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 117. (0.01539) BD*( 1) N 5 - B 6 ( 23.53%) 0.4851* N 5 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0611 0.0137 -0.7812 0.0081 0.0000 0.0000 0.0010 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 6 s( 31.24%)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 0.0449 0.0206 118. (0.17644) BD*( 2) N 5 - B 6 ( 11.79%) 0.3433* N 5 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 ( 88.21%) -0.9392* B 6 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0096 0.0606 0.0000 0.0000 119. (0.01235) BD*( 1) N 5 - H 11 ( 28.08%) 0.5299* N 5 s( 22.80%)p 3.38( 77.17%)d 0.00( 0.03%) -0.0002 0.4774 -0.0113 0.0006 -0.7607 -0.0113 -0.4392 -0.0065 0.0000 0.0000 0.0105 0.0000 0.0000 0.0061 -0.0119 ( 71.92%) -0.8480* H 11 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0256 0.0148 0.0000 120. (0.00613) BD*( 1) B 6 - H 12 ( 54.03%) 0.7350* B 6 s( 37.49%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 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 ( 45.97%) -0.6780* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 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 ======================================================================================== 1. BD ( 1) N 1 - B 2 90.0 331.5 90.0 335.5 4.1 90.0 149.1 2.3 2. BD ( 2) N 1 - B 2 90.0 331.5 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) N 1 - B 6 90.0 208.5 90.0 204.5 4.1 90.0 30.9 2.3 5. BD ( 1) B 2 - N 3 90.0 268.5 90.0 270.9 2.3 90.0 84.5 4.1 7. BD ( 1) N 3 - B 4 90.0 211.5 90.0 215.5 4.1 90.0 29.1 2.3 8. BD ( 2) N 3 - B 4 90.0 211.5 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 4 - N 5 90.0 148.5 90.0 150.9 2.3 90.0 324.5 4.1 12. BD ( 1) N 5 - B 6 90.0 91.5 90.0 95.5 4.1 90.0 269.1 2.3 13. BD ( 2) N 5 - B 6 90.0 91.5 0.0 0.0 90.0 0.0 0.0 90.0 107. BD*( 2) N 1 - B 2 90.0 331.5 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) N 3 - B 4 90.0 211.5 0.0 0.0 90.0 0.0 0.0 90.0 118. BD*( 2) N 5 - B 6 90.0 91.5 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) N 1 - B 2 / 73. RY*( 2) B 6 1.29 1.12 0.034 1. BD ( 1) N 1 - B 2 /108. BD*( 1) N 1 - B 6 5.01 1.19 0.069 1. BD ( 1) N 1 - B 2 /109. BD*( 1) N 1 - H 7 1.65 1.18 0.039 1. BD ( 1) N 1 - B 2 /114. BD*( 1) N 3 - H 9 1.89 1.18 0.042 1. BD ( 1) N 1 - B 2 /117. BD*( 1) N 5 - B 6 0.64 1.19 0.025 1. BD ( 1) N 1 - B 2 /120. BD*( 1) B 6 - H 12 1.52 1.20 0.038 2. BD ( 2) N 1 - B 2 / 74. RY*( 3) B 6 0.95 1.85 0.039 2. BD ( 2) N 1 - B 2 / 78. RY*( 7) B 6 1.18 1.08 0.033 2. BD ( 2) N 1 - B 2 / 83. RY*( 2) H 7 0.74 2.54 0.040 2. BD ( 2) N 1 - B 2 /107. BD*( 2) N 1 - B 2 0.72 0.33 0.014 2. BD ( 2) N 1 - B 2 /118. BD*( 2) N 5 - B 6 37.56 0.33 0.100 3. BD ( 1) N 1 - B 6 / 33. RY*( 2) B 2 1.29 1.12 0.034 3. BD ( 1) N 1 - B 6 /106. BD*( 1) N 1 - B 2 5.01 1.19 0.069 3. BD ( 1) N 1 - B 6 /109. BD*( 1) N 1 - H 7 1.65 1.18 0.039 3. BD ( 1) N 1 - B 6 /110. BD*( 1) B 2 - N 3 0.64 1.19 0.025 3. BD ( 1) N 1 - B 6 /111. BD*( 1) B 2 - H 8 1.52 1.20 0.038 3. BD ( 1) N 1 - B 6 /119. BD*( 1) N 5 - H 11 1.89 1.18 0.042 4. BD ( 1) N 1 - H 7 / 32. RY*( 1) B 2 0.90 1.53 0.033 4. BD ( 1) N 1 - H 7 / 72. RY*( 1) B 6 0.90 1.53 0.033 4. BD ( 1) N 1 - H 7 /106. BD*( 1) N 1 - B 2 1.12 1.12 0.032 4. BD ( 1) N 1 - H 7 /108. BD*( 1) N 1 - B 6 1.12 1.12 0.032 4. BD ( 1) N 1 - H 7 /110. BD*( 1) B 2 - N 3 1.83 1.12 0.040 4. BD ( 1) N 1 - H 7 /117. BD*( 1) N 5 - B 6 1.83 1.12 0.040 5. BD ( 1) B 2 - N 3 / 53. RY*( 2) B 4 1.29 1.12 0.034 5. BD ( 1) B 2 - N 3 /109. BD*( 1) N 1 - H 7 1.89 1.18 0.042 5. BD ( 1) B 2 - N 3 /112. BD*( 1) N 3 - B 4 5.01 1.19 0.069 5. BD ( 1) B 2 - N 3 /114. BD*( 1) N 3 - H 9 1.65 1.18 0.039 5. BD ( 1) B 2 - N 3 /115. BD*( 1) B 4 - N 5 0.64 1.19 0.025 5. BD ( 1) B 2 - N 3 /116. BD*( 1) B 4 - H 10 1.52 1.20 0.038 6. BD ( 1) B 2 - H 8 / 22. RY*( 1) N 1 0.70 1.88 0.032 6. BD ( 1) B 2 - H 8 / 42. RY*( 1) N 3 0.70 1.88 0.032 6. BD ( 1) B 2 - H 8 /108. BD*( 1) N 1 - B 6 3.38 0.91 0.050 6. BD ( 1) B 2 - H 8 /112. BD*( 1) N 3 - B 4 3.38 0.91 0.050 7. BD ( 1) N 3 - B 4 / 33. RY*( 2) B 2 1.29 1.12 0.034 7. BD ( 1) N 3 - B 4 /106. BD*( 1) N 1 - B 2 0.64 1.19 0.025 7. BD ( 1) N 3 - B 4 /110. BD*( 1) B 2 - N 3 5.01 1.19 0.069 7. BD ( 1) N 3 - B 4 /111. BD*( 1) B 2 - H 8 1.52 1.20 0.038 7. BD ( 1) N 3 - B 4 /114. BD*( 1) N 3 - H 9 1.65 1.18 0.039 7. BD ( 1) N 3 - B 4 /119. BD*( 1) N 5 - H 11 1.89 1.18 0.042 8. BD ( 2) N 3 - B 4 / 34. RY*( 3) B 2 0.95 1.85 0.039 8. BD ( 2) N 3 - B 4 / 38. RY*( 7) B 2 1.18 1.08 0.033 8. BD ( 2) N 3 - B 4 / 91. RY*( 2) H 9 0.74 2.54 0.040 8. BD ( 2) N 3 - B 4 /107. BD*( 2) N 1 - B 2 37.56 0.33 0.100 8. BD ( 2) N 3 - B 4 /113. BD*( 2) N 3 - B 4 0.72 0.33 0.014 9. BD ( 1) N 3 - H 9 / 32. RY*( 1) B 2 0.90 1.53 0.033 9. BD ( 1) N 3 - H 9 / 52. RY*( 1) B 4 0.90 1.53 0.033 9. BD ( 1) N 3 - H 9 /106. BD*( 1) N 1 - B 2 1.83 1.12 0.040 9. BD ( 1) N 3 - H 9 /110. BD*( 1) B 2 - N 3 1.12 1.12 0.032 9. BD ( 1) N 3 - H 9 /112. BD*( 1) N 3 - B 4 1.12 1.12 0.032 9. BD ( 1) N 3 - H 9 /115. BD*( 1) B 4 - N 5 1.83 1.12 0.040 10. BD ( 1) B 4 - N 5 / 73. RY*( 2) B 6 1.29 1.12 0.034 10. BD ( 1) B 4 - N 5 /108. BD*( 1) N 1 - B 6 0.64 1.19 0.025 10. BD ( 1) B 4 - N 5 /114. BD*( 1) N 3 - H 9 1.89 1.18 0.042 10. BD ( 1) B 4 - N 5 /117. BD*( 1) N 5 - B 6 5.01 1.19 0.069 10. BD ( 1) B 4 - N 5 /119. BD*( 1) N 5 - H 11 1.65 1.18 0.039 10. BD ( 1) B 4 - N 5 /120. BD*( 1) B 6 - H 12 1.52 1.20 0.038 11. BD ( 1) B 4 - H 10 / 42. RY*( 1) N 3 0.70 1.88 0.032 11. BD ( 1) B 4 - H 10 / 62. RY*( 1) N 5 0.70 1.88 0.032 11. BD ( 1) B 4 - H 10 /110. BD*( 1) B 2 - N 3 3.38 0.91 0.050 11. BD ( 1) B 4 - H 10 /117. BD*( 1) N 5 - B 6 3.38 0.91 0.050 12. BD ( 1) N 5 - B 6 / 53. RY*( 2) B 4 1.29 1.12 0.034 12. BD ( 1) N 5 - B 6 /109. BD*( 1) N 1 - H 7 1.89 1.18 0.042 12. BD ( 1) N 5 - B 6 /112. BD*( 1) N 3 - B 4 0.64 1.19 0.025 12. BD ( 1) N 5 - B 6 /115. BD*( 1) B 4 - N 5 5.01 1.19 0.069 12. BD ( 1) N 5 - B 6 /116. BD*( 1) B 4 - H 10 1.52 1.20 0.038 12. BD ( 1) N 5 - B 6 /119. BD*( 1) N 5 - H 11 1.65 1.18 0.039 13. BD ( 2) N 5 - B 6 / 54. RY*( 3) B 4 0.95 1.85 0.039 13. BD ( 2) N 5 - B 6 / 58. RY*( 7) B 4 1.18 1.08 0.033 13. BD ( 2) N 5 - B 6 / 99. RY*( 2) H 11 0.74 2.54 0.040 13. BD ( 2) N 5 - B 6 /113. BD*( 2) N 3 - B 4 37.56 0.33 0.100 13. BD ( 2) N 5 - B 6 /118. BD*( 2) N 5 - B 6 0.72 0.33 0.014 14. BD ( 1) N 5 - H 11 / 52. RY*( 1) B 4 0.90 1.53 0.033 14. BD ( 1) N 5 - H 11 / 72. RY*( 1) B 6 0.90 1.53 0.033 14. BD ( 1) N 5 - H 11 /108. BD*( 1) N 1 - B 6 1.83 1.12 0.040 14. BD ( 1) N 5 - H 11 /112. BD*( 1) N 3 - B 4 1.83 1.12 0.040 14. BD ( 1) N 5 - H 11 /115. BD*( 1) B 4 - N 5 1.12 1.12 0.032 14. BD ( 1) N 5 - H 11 /117. BD*( 1) N 5 - B 6 1.12 1.12 0.032 15. BD ( 1) B 6 - H 12 / 22. RY*( 1) N 1 0.70 1.88 0.032 15. BD ( 1) B 6 - H 12 / 62. RY*( 1) N 5 0.70 1.88 0.032 15. BD ( 1) B 6 - H 12 /106. BD*( 1) N 1 - B 2 3.38 0.91 0.050 15. BD ( 1) B 6 - H 12 /115. BD*( 1) B 4 - N 5 3.38 0.91 0.050 16. CR ( 1) N 1 / 33. RY*( 2) B 2 1.82 14.56 0.145 16. CR ( 1) N 1 / 73. RY*( 2) B 6 1.82 14.56 0.145 16. CR ( 1) N 1 /106. BD*( 1) N 1 - B 2 0.75 14.64 0.094 16. CR ( 1) N 1 /108. BD*( 1) N 1 - B 6 0.75 14.64 0.094 17. CR ( 1) B 2 /108. BD*( 1) N 1 - B 6 2.03 7.16 0.108 17. CR ( 1) B 2 /109. BD*( 1) N 1 - H 7 0.94 7.14 0.074 17. CR ( 1) B 2 /112. BD*( 1) N 3 - B 4 2.03 7.16 0.108 17. CR ( 1) B 2 /114. BD*( 1) N 3 - H 9 0.94 7.14 0.074 18. CR ( 1) N 3 / 33. RY*( 2) B 2 1.82 14.56 0.145 18. CR ( 1) N 3 / 53. RY*( 2) B 4 1.82 14.56 0.145 18. CR ( 1) N 3 /110. BD*( 1) B 2 - N 3 0.75 14.64 0.094 18. CR ( 1) N 3 /112. BD*( 1) N 3 - B 4 0.75 14.64 0.094 19. CR ( 1) B 4 /110. BD*( 1) B 2 - N 3 2.03 7.16 0.108 19. CR ( 1) B 4 /114. BD*( 1) N 3 - H 9 0.94 7.14 0.074 19. CR ( 1) B 4 /117. BD*( 1) N 5 - B 6 2.03 7.16 0.108 19. CR ( 1) B 4 /119. BD*( 1) N 5 - H 11 0.94 7.14 0.074 20. CR ( 1) N 5 / 53. RY*( 2) B 4 1.82 14.56 0.145 20. CR ( 1) N 5 / 73. RY*( 2) B 6 1.82 14.56 0.145 20. CR ( 1) N 5 /115. BD*( 1) B 4 - N 5 0.75 14.64 0.094 20. CR ( 1) N 5 /117. BD*( 1) N 5 - B 6 0.75 14.64 0.094 21. CR ( 1) B 6 /106. BD*( 1) N 1 - B 2 2.03 7.16 0.108 21. CR ( 1) B 6 /109. BD*( 1) N 1 - H 7 0.94 7.14 0.074 21. CR ( 1) B 6 /115. BD*( 1) B 4 - N 5 2.03 7.16 0.108 21. CR ( 1) B 6 /119. BD*( 1) N 5 - H 11 0.94 7.14 0.074 107. BD*( 2) N 1 - B 2 / 34. RY*( 3) B 2 0.52 1.51 0.084 107. BD*( 2) N 1 - B 2 / 38. RY*( 7) B 2 1.61 0.75 0.104 113. BD*( 2) N 3 - B 4 / 54. RY*( 3) B 4 0.52 1.51 0.084 113. BD*( 2) N 3 - B 4 / 58. RY*( 7) B 4 1.61 0.75 0.104 118. BD*( 2) N 5 - B 6 / 74. RY*( 3) B 6 0.52 1.51 0.084 118. BD*( 2) N 5 - B 6 / 78. RY*( 7) B 6 1.61 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) N 1 - B 2 1.98438 -0.68876 108(g),114(v),109(g),120(v) 73(v),117(v) 2. BD ( 2) N 1 - B 2 1.82088 -0.27138 118(v),78(v),74(v),83(v) 107(g) 3. BD ( 1) N 1 - B 6 1.98438 -0.68876 106(g),119(v),109(g),111(v) 33(v),110(v) 4. BD ( 1) N 1 - H 7 1.98494 -0.61470 110(v),117(v),106(g),108(g) 32(v),72(v) 5. BD ( 1) B 2 - N 3 1.98438 -0.68876 112(g),109(v),114(g),116(v) 53(v),115(v) 6. BD ( 1) B 2 - H 8 1.98670 -0.40396 108(v),112(v),22(v),42(v) 7. BD ( 1) N 3 - B 4 1.98438 -0.68876 110(g),119(v),114(g),111(v) 33(v),106(v) 8. BD ( 2) N 3 - B 4 1.82088 -0.27138 107(v),38(v),34(v),91(v) 113(g) 9. BD ( 1) N 3 - H 9 1.98494 -0.61470 106(v),115(v),110(g),112(g) 32(v),52(v) 10. BD ( 1) B 4 - N 5 1.98438 -0.68876 117(g),114(v),119(g),120(v) 73(v),108(v) 11. BD ( 1) B 4 - H 10 1.98670 -0.40396 110(v),117(v),42(v),62(v) 12. BD ( 1) N 5 - B 6 1.98438 -0.68876 115(g),109(v),119(g),116(v) 53(v),112(v) 13. BD ( 2) N 5 - B 6 1.82088 -0.27138 113(v),58(v),54(v),99(v) 118(g) 14. BD ( 1) N 5 - H 11 1.98494 -0.61470 108(v),112(v),115(g),117(g) 52(v),72(v) 15. BD ( 1) B 6 - H 12 1.98670 -0.40396 106(v),115(v),22(v),62(v) 16. CR ( 1) N 1 1.99943 -14.13091 33(v),73(v),106(g),108(g) 17. CR ( 1) B 2 1.99917 -6.65242 108(v),112(v),109(v),114(v) 18. CR ( 1) N 3 1.99943 -14.13091 33(v),53(v),110(g),112(g) 19. CR ( 1) B 4 1.99917 -6.65242 110(v),117(v),114(v),119(v) 20. CR ( 1) N 5 1.99943 -14.13091 53(v),73(v),115(g),117(g) 21. CR ( 1) B 6 1.99917 -6.65242 106(v),115(v),109(v),119(v) 22. RY*( 1) N 1 0.00156 1.47231 23. RY*( 2) N 1 0.00095 1.19051 24. RY*( 3) N 1 0.00010 2.12804 25. RY*( 4) N 1 0.00009 1.25380 26. RY*( 5) N 1 0.00004 1.98342 27. RY*( 6) N 1 0.00003 2.50495 28. RY*( 7) N 1 0.00002 3.43782 29. RY*( 8) N 1 0.00000 1.51013 30. RY*( 9) N 1 0.00001 2.49553 31. RY*( 10) N 1 0.00001 2.22020 32. RY*( 1) B 2 0.00332 0.91846 33. RY*( 2) B 2 0.00272 0.42626 34. RY*( 3) B 2 0.00202 1.57569 35. RY*( 4) B 2 0.00072 0.92330 36. RY*( 5) B 2 0.00042 2.00903 37. RY*( 6) B 2 0.00021 2.78019 38. RY*( 7) B 2 0.00012 0.80939 39. RY*( 8) B 2 0.00000 2.16586 40. RY*( 9) B 2 0.00000 1.14540 41. RY*( 10) B 2 0.00001 1.89152 42. RY*( 1) N 3 0.00156 1.47231 43. RY*( 2) N 3 0.00095 1.19051 44. RY*( 3) N 3 0.00010 2.12804 45. RY*( 4) N 3 0.00009 1.25380 46. RY*( 5) N 3 0.00004 1.98342 47. RY*( 6) N 3 0.00003 2.50495 48. RY*( 7) N 3 0.00002 3.44135 49. RY*( 8) N 3 0.00000 1.51013 50. RY*( 9) N 3 0.00001 2.49075 51. RY*( 10) N 3 0.00001 2.22145 52. RY*( 1) B 4 0.00332 0.91846 53. RY*( 2) B 4 0.00272 0.42626 54. RY*( 3) B 4 0.00202 1.57569 55. RY*( 4) B 4 0.00072 0.92330 56. RY*( 5) B 4 0.00042 2.00903 57. RY*( 6) B 4 0.00021 2.78019 58. RY*( 7) B 4 0.00012 0.80939 59. RY*( 8) B 4 0.00000 1.14540 60. RY*( 9) B 4 0.00000 2.16821 61. RY*( 10) B 4 0.00001 1.88917 62. RY*( 1) N 5 0.00156 1.47231 63. RY*( 2) N 5 0.00095 1.19051 64. RY*( 3) N 5 0.00010 2.12804 65. RY*( 4) N 5 0.00009 1.25380 66. RY*( 5) N 5 0.00004 1.98342 67. RY*( 6) N 5 0.00003 2.50495 68. RY*( 7) N 5 0.00002 3.44135 69. RY*( 8) N 5 0.00000 1.51013 70. RY*( 9) N 5 0.00001 2.49075 71. RY*( 10) N 5 0.00001 2.22145 72. RY*( 1) B 6 0.00332 0.91846 73. RY*( 2) B 6 0.00272 0.42626 74. RY*( 3) B 6 0.00202 1.57569 75. RY*( 4) B 6 0.00072 0.92330 76. RY*( 5) B 6 0.00042 2.00903 77. RY*( 6) B 6 0.00021 2.78019 78. RY*( 7) B 6 0.00012 0.80939 79. RY*( 8) B 6 0.00000 2.16586 80. RY*( 9) B 6 0.00000 1.14540 81. RY*( 10) B 6 0.00001 1.89152 82. RY*( 1) H 7 0.00102 0.69923 83. RY*( 2) H 7 0.00039 2.26810 84. RY*( 3) H 7 0.00035 2.51080 85. RY*( 4) H 7 0.00001 3.01238 86. RY*( 1) H 8 0.00026 0.73512 87. RY*( 2) H 8 0.00001 2.82209 88. RY*( 3) H 8 0.00001 2.54021 89. RY*( 4) H 8 0.00001 2.22595 90. RY*( 1) H 9 0.00102 0.69923 91. RY*( 2) H 9 0.00039 2.26810 92. RY*( 3) H 9 0.00035 2.51080 93. RY*( 4) H 9 0.00001 3.01238 94. RY*( 1) H 10 0.00026 0.73512 95. RY*( 2) H 10 0.00001 2.39944 96. RY*( 3) H 10 0.00001 2.96286 97. RY*( 4) H 10 0.00001 2.22595 98. RY*( 1) H 11 0.00102 0.69923 99. RY*( 2) H 11 0.00039 2.26810 100. RY*( 3) H 11 0.00035 2.51080 101. RY*( 4) H 11 0.00001 3.01238 102. RY*( 1) H 12 0.00026 0.73512 103. RY*( 2) H 12 0.00001 2.82209 104. RY*( 3) H 12 0.00001 2.54021 105. RY*( 4) H 12 0.00001 2.22595 106. BD*( 1) N 1 - B 2 0.01539 0.50535 107. BD*( 2) N 1 - B 2 0.17644 0.06325 118(v),113(v),38(g),34(g) 108. BD*( 1) N 1 - B 6 0.01539 0.50535 109. BD*( 1) N 1 - H 7 0.01235 0.49131 110. BD*( 1) B 2 - N 3 0.01539 0.50535 111. BD*( 1) B 2 - H 8 0.00613 0.50965 112. BD*( 1) N 3 - B 4 0.01539 0.50535 113. BD*( 2) N 3 - B 4 0.17644 0.06325 118(v),107(v),58(g),54(g) 114. BD*( 1) N 3 - H 9 0.01235 0.49131 115. BD*( 1) B 4 - N 5 0.01539 0.50535 116. BD*( 1) B 4 - H 10 0.00613 0.50965 117. BD*( 1) N 5 - B 6 0.01539 0.50535 118. BD*( 2) N 5 - B 6 0.17644 0.06325 113(v),107(v),78(g),74(g) 119. BD*( 1) N 5 - H 11 0.01235 0.49131 120. BD*( 1) B 6 - H 12 0.00613 0.50965 ------------------------------- Total Lewis 41.27965 ( 98.2849%) Valence non-Lewis 0.67710 ( 1.6121%) 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 --- -9.3558 -9.1151 -8.8680 -0.0103 -0.0087 0.1131 Low frequencies --- 289.2481 289.2567 404.1641 Diagonal vibrational polarizability: 7.3573615 7.3563064 14.1548065 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 A1 Frequencies -- 289.2479 289.2566 404.1641 Red. masses -- 2.9266 2.9266 1.9262 Frc consts -- 0.1443 0.1443 0.1854 IR Inten -- 0.0000 0.0000 23.7337 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 0.13 2 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 -0.10 3 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.13 4 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 -0.10 5 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 0.13 6 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.10 7 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 -0.16 8 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 -0.53 9 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.16 10 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 -0.53 11 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 -0.16 12 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 -0.53 4 5 6 E E E Frequencies -- 524.9392 524.9420 709.3256 Red. masses -- 6.4524 6.4524 1.1573 Frc consts -- 1.0476 1.0476 0.3431 IR Inten -- 0.6316 0.6323 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.35 0.00 0.17 -0.09 0.00 0.00 0.00 -0.07 2 5 -0.14 0.06 0.00 0.28 0.20 0.00 0.00 0.00 -0.01 3 7 -0.29 0.02 0.00 -0.16 0.24 0.00 0.00 0.00 0.05 4 5 -0.03 -0.35 0.00 -0.13 0.09 0.00 0.00 0.00 0.05 5 7 0.17 -0.10 0.00 -0.28 -0.22 0.00 0.00 0.00 0.02 6 5 0.27 -0.05 0.00 0.17 -0.21 0.00 0.00 0.00 -0.04 7 1 -0.05 0.35 0.00 -0.17 -0.09 0.00 0.00 0.00 0.77 8 1 0.04 -0.26 0.00 0.33 0.12 0.00 0.00 0.00 0.03 9 1 -0.16 0.24 0.00 -0.28 0.02 0.00 0.00 0.00 -0.57 10 1 0.07 -0.34 0.00 0.24 0.09 0.00 0.00 0.00 -0.13 11 1 -0.01 0.20 0.00 -0.32 -0.13 0.00 0.00 0.00 -0.21 12 1 0.13 -0.28 0.00 0.31 0.03 0.00 0.00 0.00 0.09 7 8 9 E A1 A1 Frequencies -- 709.3264 731.3267 864.5872 Red. masses -- 1.1573 1.2621 7.4079 Frc consts -- 0.3431 0.3977 3.2626 IR Inten -- 0.0000 59.9602 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.41 0.00 2 5 0.00 0.00 0.05 0.00 0.00 0.09 0.01 0.00 0.00 3 7 0.00 0.00 0.05 0.00 0.00 -0.02 0.35 -0.20 0.00 4 5 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 -0.01 0.00 5 7 0.00 0.00 -0.07 0.00 0.00 -0.02 -0.35 -0.20 0.00 6 5 0.00 0.00 -0.04 0.00 0.00 0.09 -0.01 0.00 0.00 7 1 0.00 0.00 -0.21 0.00 0.00 -0.56 0.00 0.41 0.00 8 1 0.00 0.00 -0.13 0.00 0.00 -0.08 0.02 0.01 0.00 9 1 0.00 0.00 -0.57 0.00 0.00 -0.56 0.36 -0.21 0.00 10 1 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 -0.02 0.00 11 1 0.00 0.00 0.77 0.00 0.00 -0.56 -0.36 -0.21 0.00 12 1 0.00 0.00 0.09 0.00 0.00 -0.08 -0.02 0.01 0.00 10 11 12 E E A1 Frequencies -- 927.6284 927.6285 936.9234 Red. masses -- 1.4793 1.4794 1.4551 Frc consts -- 0.7500 0.7500 0.7526 IR Inten -- 0.0000 0.0000 235.7650 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.06 2 5 0.00 0.00 0.16 0.00 0.00 0.04 0.00 0.00 0.10 3 7 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.06 4 5 0.00 0.00 -0.04 0.00 0.00 -0.16 0.00 0.00 0.10 5 7 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.06 6 5 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 0.10 7 1 0.00 0.00 0.05 0.00 0.00 0.18 0.00 0.00 0.28 8 1 0.00 0.00 -0.75 0.00 0.00 -0.20 0.00 0.00 -0.49 9 1 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 0.28 10 1 0.00 0.00 0.20 0.00 0.00 0.75 0.00 0.00 -0.49 11 1 0.00 0.00 -0.18 0.00 0.00 -0.05 0.00 0.00 0.28 12 1 0.00 0.00 0.55 0.00 0.00 -0.55 0.00 0.00 -0.49 13 14 15 ?A ?A ?A Frequencies -- 944.6043 944.6069 944.9608 Red. masses -- 1.6464 1.6464 5.7220 Frc consts -- 0.8655 0.8655 3.0104 IR Inten -- 0.0046 0.0045 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 -0.02 0.00 -0.01 -0.09 0.00 0.00 0.01 0.00 2 5 -0.10 -0.09 0.00 -0.08 0.08 0.00 -0.34 -0.20 0.00 3 7 -0.04 0.06 0.00 0.07 0.00 0.00 0.01 0.00 0.00 4 5 0.11 -0.04 0.00 -0.03 -0.13 0.00 0.00 0.39 0.00 5 7 -0.07 -0.05 0.00 -0.04 0.03 0.00 -0.01 0.00 0.00 6 5 -0.04 0.11 0.00 0.12 0.02 0.00 0.34 -0.20 0.00 7 1 0.31 -0.02 0.00 -0.08 -0.09 0.00 0.00 -0.01 0.00 8 1 -0.02 -0.22 0.00 -0.37 0.57 0.00 -0.37 -0.21 0.00 9 1 0.06 0.23 0.00 0.17 0.16 0.00 -0.01 0.01 0.00 10 1 0.68 -0.04 0.00 -0.18 -0.13 0.00 0.00 0.42 0.00 11 1 -0.04 -0.12 0.00 -0.18 0.26 0.00 0.01 0.01 0.00 12 1 0.16 0.48 0.00 0.33 0.38 0.00 0.37 -0.20 0.00 16 17 18 A2 E E Frequencies -- 1051.8727 1080.7630 1080.7656 Red. masses -- 1.0306 1.2597 1.2597 Frc consts -- 0.6718 0.8669 0.8669 IR Inten -- 0.0000 0.2014 0.2013 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.00 0.00 0.09 -0.01 0.00 0.02 0.03 0.00 2 5 0.00 -0.01 0.00 -0.05 -0.02 0.00 0.00 0.03 0.00 3 7 -0.01 -0.02 0.00 0.01 0.07 0.00 -0.06 -0.05 0.00 4 5 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.05 0.00 5 7 -0.01 0.02 0.00 -0.02 -0.04 0.00 0.05 -0.08 0.00 6 5 0.00 0.01 0.00 -0.04 0.00 0.00 -0.02 0.03 0.00 7 1 0.30 0.00 0.00 0.60 -0.01 0.00 0.16 0.04 0.00 8 1 -0.25 0.43 0.00 -0.11 0.09 0.00 -0.24 0.44 0.00 9 1 -0.15 -0.26 0.00 0.20 0.39 0.00 -0.24 -0.36 0.00 10 1 0.49 0.00 0.00 -0.50 -0.01 0.00 -0.13 0.05 0.00 11 1 -0.15 0.26 0.00 0.05 -0.16 0.00 0.31 -0.51 0.00 12 1 -0.25 -0.43 0.00 -0.21 -0.30 0.00 0.15 0.34 0.00 19 20 21 A2 A2 E Frequencies -- 1245.6019 1314.2750 1400.3033 Red. masses -- 4.3368 1.4689 1.9478 Frc consts -- 3.9644 1.4949 2.2503 IR Inten -- 0.0000 0.0000 10.9534 Atom AN X Y Z X Y Z X Y Z 1 7 0.15 0.00 0.00 -0.11 0.00 0.00 0.07 -0.02 0.00 2 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.04 -0.08 0.00 3 7 -0.07 -0.13 0.00 0.05 0.09 0.00 -0.02 0.07 0.00 4 5 0.29 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 0.00 5 7 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.06 -0.06 0.00 6 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.03 0.15 0.00 7 1 0.38 0.00 0.00 0.51 0.00 0.00 -0.59 -0.02 0.00 8 1 0.14 -0.25 0.00 0.12 -0.21 0.00 -0.15 0.05 0.00 9 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 -0.27 -0.34 0.00 10 1 -0.28 0.00 0.00 -0.24 0.00 0.00 -0.45 -0.03 0.00 11 1 -0.19 0.33 0.00 -0.26 0.44 0.00 -0.15 0.09 0.00 12 1 0.14 0.25 0.00 0.12 0.21 0.00 -0.23 -0.25 0.00 22 23 24 E E E Frequencies -- 1400.3141 1492.4587 1492.4593 Red. masses -- 1.9478 4.2300 4.2302 Frc consts -- 2.2503 5.5513 5.5515 IR Inten -- 10.9406 493.8424 493.8008 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.08 0.00 0.27 0.02 0.00 -0.07 0.09 0.00 2 5 -0.12 0.16 0.00 -0.18 -0.02 0.00 0.09 -0.24 0.00 3 7 0.08 0.02 0.00 0.16 0.14 0.00 0.04 0.21 0.00 4 5 -0.05 -0.07 0.00 -0.26 -0.04 0.00 0.07 -0.17 0.00 5 7 -0.05 0.05 0.00 0.12 -0.02 0.00 -0.12 0.25 0.00 6 5 0.12 0.10 0.00 -0.20 -0.10 0.00 0.01 -0.22 0.00 7 1 0.16 -0.09 0.00 -0.59 0.02 0.00 0.16 0.09 0.00 8 1 0.20 -0.40 0.00 -0.13 -0.15 0.00 -0.16 0.18 0.00 9 1 -0.16 -0.41 0.00 -0.16 -0.40 0.00 -0.27 -0.34 0.00 10 1 0.12 -0.10 0.00 0.24 -0.05 0.00 -0.06 -0.19 0.00 11 1 0.27 -0.52 0.00 0.00 0.18 0.00 0.31 -0.50 0.00 12 1 -0.10 -0.32 0.00 -0.03 0.22 0.00 0.21 0.08 0.00 25 26 27 E E A1 Frequencies -- 2640.8392 2640.8411 2650.7546 Red. masses -- 1.0987 1.0987 1.1010 Frc consts -- 4.5146 4.5146 4.5578 IR Inten -- 283.4778 283.4106 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 5 -0.06 -0.04 0.00 0.02 0.01 0.00 0.05 0.03 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 5 -0.05 0.03 0.00 -0.05 0.03 0.00 -0.05 0.03 0.00 7 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.68 0.39 0.00 -0.18 -0.10 0.00 -0.50 -0.29 0.00 9 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 10 1 0.00 0.21 0.00 0.00 -0.78 0.00 0.00 0.57 0.00 11 1 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 12 1 0.50 -0.29 0.00 0.50 -0.29 0.00 0.50 -0.29 0.00 28 29 30 A1 E E Frequencies -- 3640.7685 3642.5953 3642.5953 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4095 8.4126 8.4126 IR Inten -- 0.0000 39.5199 39.5160 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 2 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 -0.04 0.02 0.00 0.04 -0.02 0.00 0.04 -0.02 0.00 4 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.04 0.02 0.00 0.05 0.03 0.00 -0.01 -0.01 0.00 6 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.58 0.00 0.00 -0.21 0.00 0.00 0.79 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.50 -0.29 0.00 -0.50 0.29 0.00 -0.50 0.29 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.50 -0.29 0.00 -0.68 -0.39 0.00 0.18 0.10 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 5 and mass 11.00931 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 5 and mass 11.00931 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 5 and mass 11.00931 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.50883 342.50883 685.01766 X 0.70711 0.70711 0.00000 Y 0.70711 -0.70711 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.25288 0.25288 0.12644 Rotational constants (GHZ): 5.26918 5.26918 2.63459 Zero-point vibrational energy 245776.8 (Joules/Mol) 58.74207 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.16 416.18 581.50 755.27 755.27 (Kelvin) 1020.56 1020.56 1052.21 1243.95 1334.65 1334.65 1348.02 1359.07 1359.08 1359.59 1513.41 1554.97 1554.98 1792.14 1890.95 2014.72 2014.74 2147.31 2147.31 3799.57 3799.58 3813.84 5238.25 5240.88 5240.88 Zero-point correction= 0.093611 (Hartree/Particle) Thermal correction to Energy= 0.098824 Thermal correction to Enthalpy= 0.099768 Thermal correction to Gibbs Free Energy= 0.066521 Sum of electronic and zero-point Energies= -242.590976 Sum of electronic and thermal Energies= -242.585763 Sum of electronic and thermal Enthalpies= -242.584819 Sum of electronic and thermal Free Energies= -242.618066 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.013 20.451 69.974 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 23.705 Vibrational 60.236 14.489 7.176 Vibration 1 0.686 1.694 1.478 Vibration 2 0.686 1.694 1.478 Vibration 3 0.769 1.461 0.947 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.252561D-30 -30.597634 -70.453656 Total V=0 0.288769D+13 12.460551 28.691479 Vib (Bot) 0.260171D-42 -42.584740 -98.054989 Vib (Bot) 1 0.661411D+00 -0.179529 -0.413380 Vib (Bot) 2 0.661388D+00 -0.179544 -0.413415 Vib (Bot) 3 0.439652D+00 -0.356891 -0.821772 Vib (Bot) 4 0.306096D+00 -0.514143 -1.183857 Vib (Bot) 5 0.306093D+00 -0.514146 -1.183865 Vib (V=0) 0.297471D+01 0.473444 1.090146 Vib (V=0) 1 0.132913D+01 0.123569 0.284528 Vib (V=0) 2 0.132912D+01 0.123563 0.284514 Vib (V=0) 3 0.116580D+01 0.066625 0.153410 Vib (V=0) 4 0.108625D+01 0.035932 0.082736 Vib (V=0) 5 0.108625D+01 0.035931 0.082735 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.338258D+05 4.529248 10.428979 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000280789 0.000000000 2 5 -0.000243379 -0.000140515 0.000000000 3 7 0.000243171 -0.000140395 0.000000000 4 5 0.000000000 0.000281029 0.000000000 5 7 -0.000243171 -0.000140395 0.000000000 6 5 0.000243379 -0.000140515 0.000000000 7 1 0.000000000 -0.000041579 0.000000000 8 1 0.000052807 0.000030488 0.000000000 9 1 -0.000036009 0.000020790 0.000000000 10 1 0.000000000 -0.000060976 0.000000000 11 1 0.000036009 0.000020790 0.000000000 12 1 -0.000052807 0.000030488 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281029 RMS 0.000116643 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 0.01376 0.02647 0.03930 Eigenvalues --- 0.03930 0.04349 0.04717 0.04717 0.05461 Eigenvalues --- 0.05461 0.08138 0.08138 0.13846 0.16565 Eigenvalues --- 0.16565 0.17015 0.17472 0.22370 0.32874 Eigenvalues --- 0.32874 0.60011 0.60012 0.71555 0.74245 Eigenvalues --- 0.99834 0.99834 1.15103 1.15103 1.15341 Angle between quadratic step and forces= 41.59 degrees. ClnCor: largest displacement from symmetrization is 1.14D-08 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.61D-19 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 2.66291 0.00028 0.00000 0.00058 0.00058 2.66348 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.37479 -0.00024 0.00000 -0.00049 -0.00049 2.37431 Y2 1.37109 -0.00014 0.00000 -0.00028 -0.00028 1.37081 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.30614 0.00024 0.00000 0.00050 0.00050 2.30664 Y3 -1.33145 -0.00014 0.00000 -0.00029 -0.00029 -1.33174 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.74218 0.00028 0.00000 0.00056 0.00056 -2.74161 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -2.30614 -0.00024 0.00000 -0.00050 -0.00050 -2.30664 Y5 -1.33145 -0.00014 0.00000 -0.00029 -0.00029 -1.33174 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -2.37479 0.00024 0.00000 0.00049 0.00049 -2.37431 Y6 1.37109 -0.00014 0.00000 -0.00028 -0.00028 1.37081 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 4.57110 -0.00004 0.00000 0.00043 0.00043 4.57154 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 4.33043 0.00005 0.00000 -0.00021 -0.00021 4.33022 Y8 2.50018 0.00003 0.00000 -0.00012 -0.00012 2.50005 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 3.95869 -0.00004 0.00000 0.00038 0.00038 3.95907 Y9 -2.28555 0.00002 0.00000 -0.00022 -0.00022 -2.28577 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 -5.00035 -0.00006 0.00000 0.00025 0.00025 -5.00010 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -3.95869 0.00004 0.00000 -0.00038 -0.00038 -3.95907 Y11 -2.28555 0.00002 0.00000 -0.00022 -0.00022 -2.28577 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -4.33043 -0.00005 0.00000 0.00021 0.00021 -4.33022 Y12 2.50018 0.00003 0.00000 -0.00012 -0.00012 2.50005 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.000575 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-4.294818D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-136|Freq|RB3LYP|6-31G(d,p)|B3H6N3|DMD216|11 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |borazine frequency and MOs||0,1|N,0.,1.409149,0.|B,1.2566871932,0.725 5486654,0.|N,1.2203588523,-0.7045745357,0.|B,0.,-1.4510974023,0.|N,-1. 2203588523,-0.7045745357,0.|B,-1.2566871932,0.7255486654,0.|H,0.,2.418 924,0.|H,2.2915651534,1.3230357344,0.|H,2.0948496544,-1.2094620357,0.| H,0.,-2.6460715401,0.|H,-2.0948496544,-1.2094620357,0.|H,-2.2915651534 ,1.3230357344,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-242.6845876| RMSD=2.353e-009|RMSF=1.166e-004|ZeroPoint=0.0936114|Thermal=0.0988241| Dipole=0.,0.,0.|DipoleDeriv=-1.3278327,0.,0.,0.,-0.6481918,0.,0.,0.,-0 .4850003,1.0317139,-0.0847244,0.,-0.0847259,1.1294183,0.,0.,0.,0.35254 ,-0.8180721,-0.2942773,0.,-0.2942726,-1.1578421,0.,0.,0.,-0.4849734,1. 1783995,0.000028,0.,0.0000273,0.9827387,0.,0.,0.,0.3525138,-0.8180721, 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00004158,0.,-0.00005281,-0.00003049,0.,0.00003601,-0.00002079,0.,0.,0. 00006098,0.,-0.00003601,-0.00002079,0.,0.00005281,-0.00003049,0.|||@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 5 minutes 52.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 11 09:45:41 2018.