Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2024. 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 04-May-2018 ****************************************** %chk=H:\1-3 STUDY\2nd Year\Lab\inorganic computer lab\Project\borazine\borazine_ freq_sw1816.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- borazine_freq_sw1816 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.09538 -1.20977 0. H 2.09538 -1.20977 0. H 0. 2.41953 0. N 0. 1.40991 0. N 1.22102 -0.70496 0. N -1.22102 -0.70496 0. B 1.25608 0.7252 0. H 2.29141 1.32295 0. B -1.25608 0.7252 0. H -2.29141 1.32295 0. B 0. -1.4504 0. H 0. -2.64589 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 -2.095375 -1.209765 0.000000 2 1 0 2.095375 -1.209765 0.000000 3 1 0 0.000000 2.419531 0.000000 4 7 0 0.000000 1.409911 0.000000 5 7 0 1.221019 -0.704955 0.000000 6 7 0 -1.221019 -0.704955 0.000000 7 5 0 1.256081 0.725199 0.000000 8 1 0 2.291412 1.322947 0.000000 9 5 0 -1.256081 0.725199 0.000000 10 1 0 -2.291412 1.322947 0.000000 11 5 0 0.000000 -1.450397 0.000000 12 1 0 0.000000 -2.645895 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.190751 0.000000 3 H 4.190751 4.190751 0.000000 4 N 3.354594 3.354594 1.009620 0.000000 5 N 3.354594 1.009620 3.354594 2.442037 0.000000 6 N 1.009620 3.354594 3.354594 2.442037 2.442037 7 B 3.869928 2.109147 2.109147 1.430584 1.430584 8 H 5.065426 2.540288 2.540288 2.293062 2.293062 9 B 2.109147 3.869928 2.109147 1.430584 2.860308 10 H 2.540288 5.065426 2.540288 2.293062 4.055806 11 B 2.109147 2.109147 3.869928 2.860308 1.430584 12 H 2.540288 2.540288 5.065426 4.055806 2.293062 6 7 8 9 10 6 N 0.000000 7 B 2.860308 0.000000 8 H 4.055806 1.195498 0.000000 9 B 1.430584 2.512161 3.597500 0.000000 10 H 2.293062 3.597500 4.582824 1.195498 0.000000 11 B 1.430584 2.512161 3.597500 2.512161 3.597500 12 H 2.293062 3.597500 4.582824 3.597500 4.582824 11 12 11 B 0.000000 12 H 1.195498 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 2.095375 -1.209765 0.000000 2 1 0 -2.095375 -1.209765 0.000000 3 1 0 0.000000 2.419531 0.000000 4 7 0 0.000000 1.409911 0.000000 5 7 0 -1.221019 -0.704955 0.000000 6 7 0 1.221019 -0.704955 0.000000 7 5 0 -1.256081 0.725199 0.000000 8 1 0 -2.291412 1.322947 0.000000 9 5 0 1.256081 0.725199 0.000000 10 1 0 2.291412 1.322947 0.000000 11 5 0 0.000000 -1.450397 0.000000 12 1 0 0.000000 -2.645895 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2683809 5.2683809 2.6341905 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 197.7416592155 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") (E') (E') (A2") (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) = -242.684581072 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 3.44D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 5.84D+00 6.50D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 2.16D-01 8.85D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 3.87D-03 9.96D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 3.11D-05 7.83D-04. 14 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.40D-07 6.08D-05. 10 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 3.41D-10 2.80D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 5.38D-13 9.90D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 102 with 15 vectors. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (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 -- -14.31552 -14.31552 -14.31552 -6.74685 -6.74685 Alpha occ. eigenvalues -- -6.74685 -0.88859 -0.83524 -0.83524 -0.55149 Alpha occ. eigenvalues -- -0.52453 -0.52453 -0.43423 -0.43423 -0.43206 Alpha occ. eigenvalues -- -0.38632 -0.36137 -0.31978 -0.31978 -0.27600 Alpha occ. eigenvalues -- -0.27600 Alpha virt. eigenvalues -- 0.02424 0.02424 0.08943 0.11823 0.11823 Alpha virt. eigenvalues -- 0.12495 0.16900 0.19643 0.19643 0.24264 Alpha virt. eigenvalues -- 0.27190 0.27190 0.28693 0.34537 0.34537 Alpha virt. eigenvalues -- 0.42110 0.45520 0.45520 0.47909 0.47909 Alpha virt. eigenvalues -- 0.50095 0.55317 0.55317 0.63686 0.67010 Alpha virt. eigenvalues -- 0.76389 0.76389 0.79009 0.79009 0.83797 Alpha virt. eigenvalues -- 0.83797 0.87422 0.88043 0.88492 0.88907 Alpha virt. eigenvalues -- 0.88907 1.02087 1.07176 1.07176 1.09345 Alpha virt. eigenvalues -- 1.11143 1.12859 1.20988 1.20988 1.24711 Alpha virt. eigenvalues -- 1.24711 1.30819 1.30819 1.31020 1.42159 Alpha virt. eigenvalues -- 1.42159 1.49833 1.66259 1.74472 1.74472 Alpha virt. eigenvalues -- 1.80280 1.80280 1.84822 1.84822 1.91414 Alpha virt. eigenvalues -- 1.93268 1.93268 1.98917 2.14862 2.14862 Alpha virt. eigenvalues -- 2.29931 2.32478 2.33072 2.33072 2.34690 Alpha virt. eigenvalues -- 2.34690 2.35688 2.37696 2.37696 2.44110 Alpha virt. eigenvalues -- 2.47268 2.49557 2.49557 2.59832 2.59832 Alpha virt. eigenvalues -- 2.71125 2.71125 2.73529 2.89995 2.89995 Alpha virt. eigenvalues -- 2.90098 3.11385 3.14757 3.14757 3.15191 Alpha virt. eigenvalues -- 3.44154 3.44154 3.56628 3.62920 3.62920 Alpha virt. eigenvalues -- 4.02063 4.16657 4.16657 4.31230 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31552 -14.31552 -14.31552 -6.74685 -6.74685 1 1 H 1S -0.00015 -0.00009 0.00014 -0.00023 -0.00002 2 2S 0.00027 0.00016 -0.00033 0.00025 -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 0.00015 -0.00009 0.00014 -0.00023 0.00002 7 2S -0.00027 0.00016 -0.00033 0.00025 0.00040 8 3PX -0.00007 0.00004 -0.00003 0.00021 0.00004 9 3PY -0.00004 0.00002 -0.00002 0.00012 0.00034 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 0.00025 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 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00000 17 2S 0.00000 0.02840 0.02017 0.00098 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.00027 19 2PY 0.00000 0.00038 0.00025 -0.00038 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00368 0.00246 -0.00858 0.00000 22 3PX 0.00003 0.00000 0.00000 0.00000 0.00317 23 3PY 0.00000 -0.00011 0.00010 0.00494 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00705 -0.00501 0.00041 0.00000 26 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00000 27 4ZZ 0.00000 -0.00693 -0.00486 0.00066 0.00000 28 4XY -0.00003 0.00000 0.00000 0.00000 0.00035 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 N 1S 0.70187 -0.40522 0.57308 -0.00007 -0.00025 32 2S 0.02460 -0.01420 0.02017 0.00098 -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 -0.00858 0.00103 37 3PX 0.00009 -0.00004 -0.00009 -0.00428 0.00020 38 3PY 0.00004 -0.00005 -0.00005 -0.00247 -0.00171 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 -0.00013 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 6 N 1S -0.70187 -0.40522 0.57308 -0.00007 0.00025 47 2S -0.02460 -0.01420 0.02017 0.00098 0.00013 48 2PX -0.00028 -0.00016 0.00021 -0.00033 0.00003 49 2PY 0.00016 0.00009 -0.00012 0.00019 -0.00017 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00318 -0.00184 0.00246 -0.00858 -0.00103 52 3PX 0.00009 0.00004 0.00009 0.00428 0.00020 53 3PY -0.00004 -0.00005 -0.00005 -0.00247 0.00171 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00594 0.00345 -0.00493 0.00015 0.00049 56 4YY 0.00607 0.00347 -0.00499 0.00033 0.00013 57 4ZZ 0.00600 0.00346 -0.00486 0.00066 -0.00004 58 4XY 0.00010 0.00007 -0.00005 0.00018 -0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 B 1S 0.00000 0.00000 0.00001 0.57326 0.70198 62 2S 0.00010 0.00006 0.00022 0.03277 0.03997 63 2PX 0.00001 0.00028 0.00025 0.00139 0.00105 64 2PY -0.00028 0.00032 -0.00015 -0.00080 -0.00054 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00041 -0.00024 -0.00054 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0.00001 0.00000 -0.00042 109 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 110 4XX -0.00027 0.00013 -0.00029 0.00000 0.00000 111 4YY 0.00035 -0.00022 0.00035 0.00000 -0.00001 112 4ZZ 0.00003 -0.00010 0.00003 0.00000 0.00000 113 4XY -0.00001 0.00004 -0.00005 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 116 12 H 1S 0.00008 -0.00005 0.00016 0.00000 0.00000 117 2S 0.00096 -0.00056 0.00146 0.00000 -0.00001 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 91 92 93 94 95 91 4YY 0.00350 92 4ZZ -0.00014 0.00100 93 4XY 0.00000 0.00000 0.00347 94 4XZ 0.00000 0.00000 0.00000 0.00093 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 96 10 H 1S -0.00096 -0.00022 0.00384 0.00000 0.00000 97 2S -0.00331 0.00021 0.00181 0.00000 0.00000 98 3PX -0.00003 -0.00002 0.00005 0.00000 0.00000 99 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 101 11 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00003 0.00001 0.00014 0.00000 0.00000 103 2PX -0.00002 0.00001 0.00017 0.00000 0.00000 104 2PY 0.00012 0.00000 0.00037 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00010 106 3S -0.00021 0.00003 0.00015 0.00000 0.00000 107 3PX -0.00044 0.00006 0.00001 0.00000 0.00000 108 3PY 0.00053 -0.00013 0.00007 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00027 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00003 0.00000 0.00001 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00004 0.00000 0.00003 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00002 0.00000 -0.00001 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.21112 97 2S 0.14975 0.26877 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 11 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00017 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00041 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00028 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00008 0.00096 0.00000 0.00000 0.00000 107 3PX 0.00014 0.00137 0.00000 0.00000 0.00000 108 3PY -0.00003 -0.00048 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 111 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 B 1S 2.04689 102 2S -0.00228 0.20676 103 2PX 0.00000 0.00000 0.29955 104 2PY 0.00000 0.00000 0.00000 0.32131 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.10986 106 3S -0.01752 0.09218 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.03720 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.02558 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.03777 110 4XX -0.00187 0.00398 0.00000 0.00000 0.00000 111 4YY -0.00188 0.00185 0.00000 0.00000 0.00000 112 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00205 0.02880 0.00000 0.08927 0.00000 117 2S -0.00445 0.03305 0.00000 0.09625 0.00000 118 3PX 0.00000 0.00000 0.00035 0.00000 0.00000 119 3PY -0.00014 0.00154 0.00000 0.00244 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 106 107 108 109 110 106 3S 0.07626 107 3PX 0.00000 0.01935 108 3PY 0.00000 0.00000 0.02426 109 3PZ 0.00000 0.00000 0.00000 0.03345 110 4XX -0.00100 0.00000 0.00000 0.00000 0.00280 111 4YY 0.00355 0.00000 0.00000 0.00000 -0.00065 112 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00021 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.03036 0.00000 0.02239 0.00000 -0.00113 117 2S 0.05224 0.00000 0.02241 0.00000 -0.00651 118 3PX 0.00000 0.00006 0.00000 0.00000 0.00000 119 3PY 0.00057 0.00000 0.00007 0.00000 -0.00002 120 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 111 112 113 114 115 111 4YY 0.00281 112 4ZZ 0.00007 0.00100 113 4XY 0.00000 0.00000 0.00440 114 4XZ 0.00000 0.00000 0.00000 0.00171 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 116 12 H 1S 0.00723 -0.00022 0.00000 0.00000 0.00000 117 2S 0.00992 0.00021 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000 119 3PY 0.00016 -0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 116 117 118 119 120 116 12 H 1S 0.21112 117 2S 0.14975 0.26877 118 3PX 0.00000 0.00000 0.00002 119 3PY 0.00000 0.00000 0.00000 0.00039 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 Gross orbital populations: 1 1 1 H 1S 0.52087 2 2S 0.20133 3 3PX 0.01221 4 3PY 0.00807 5 3PZ 0.00700 6 2 H 1S 0.52087 7 2S 0.20133 8 3PX 0.01221 9 3PY 0.00807 10 3PZ 0.00700 11 3 H 1S 0.52087 12 2S 0.20133 13 3PX 0.00600 14 3PY 0.01429 15 3PZ 0.00700 16 4 N 1S 1.99164 17 2S 0.77177 18 2PX 0.88753 19 2PY 0.80679 20 2PZ 0.86385 21 3S 0.79849 22 3PX 0.33537 23 3PY 0.34991 24 3PZ 0.68629 25 4XX -0.00297 26 4YY -0.00370 27 4ZZ -0.01870 28 4XY 0.00303 29 4XZ 0.00113 30 4YZ 0.00056 31 5 N 1S 1.99164 32 2S 0.77177 33 2PX 0.82698 34 2PY 0.86735 35 2PZ 0.86385 36 3S 0.79849 37 3PX 0.34627 38 3PY 0.33901 39 3PZ 0.68629 40 4XX -0.00542 41 4YY -0.00505 42 4ZZ -0.01870 43 4XY 0.00683 44 4XZ 0.00070 45 4YZ 0.00099 46 6 N 1S 1.99164 47 2S 0.77177 48 2PX 0.82698 49 2PY 0.86735 50 2PZ 0.86385 51 3S 0.79849 52 3PX 0.34627 53 3PY 0.33901 54 3PZ 0.68629 55 4XX -0.00542 56 4YY -0.00505 57 4ZZ -0.01870 58 4XY 0.00683 59 4XZ 0.00070 60 4YZ 0.00099 61 7 B 1S 1.99177 62 2S 0.54673 63 2PX 0.63433 64 2PY 0.61140 65 2PZ 0.25163 66 3S 0.24550 67 3PX 0.09927 68 3PY 0.05926 69 3PZ 0.16720 70 4XX 0.02595 71 4YY 0.02929 72 4ZZ -0.02133 73 4XY 0.02979 74 4XZ 0.00820 75 4YZ 0.01362 76 8 H 1S 0.52860 77 2S 0.55223 78 3PX 0.00395 79 3PY 0.00160 80 3PZ 0.00052 81 9 B 1S 1.99177 82 2S 0.54673 83 2PX 0.63433 84 2PY 0.61140 85 2PZ 0.25163 86 3S 0.24550 87 3PX 0.09927 88 3PY 0.05926 89 3PZ 0.16720 90 4XX 0.02595 91 4YY 0.02929 92 4ZZ -0.02133 93 4XY 0.02979 94 4XZ 0.00820 95 4YZ 0.01362 96 10 H 1S 0.52860 97 2S 0.55223 98 3PX 0.00395 99 3PY 0.00160 100 3PZ 0.00052 101 11 B 1S 1.99177 102 2S 0.54673 103 2PX 0.59993 104 2PY 0.64579 105 2PZ 0.25163 106 3S 0.24550 107 3PX 0.03925 108 3PY 0.11928 109 3PZ 0.16720 110 4XX 0.02932 111 4YY 0.02265 112 4ZZ -0.02133 113 4XY 0.03305 114 4XZ 0.01633 115 4YZ 0.00549 116 12 H 1S 0.52860 117 2S 0.55223 118 3PX 0.00042 119 3PY 0.00512 120 3PZ 0.00052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455040 -0.000107 -0.000107 0.002234 0.002234 0.356289 2 H -0.000107 0.455040 -0.000107 0.002234 0.356289 0.002234 3 H -0.000107 -0.000107 0.455040 0.356289 0.002234 0.002234 4 N 0.002234 0.002234 0.356289 6.334787 -0.026490 -0.026490 5 N 0.002234 0.356289 0.002234 -0.026490 6.334787 -0.026490 6 N 0.356289 0.002234 0.002234 -0.026490 -0.026490 6.334787 7 B 0.000832 -0.030030 -0.030030 0.460147 0.460147 -0.017062 8 H 0.000008 -0.003440 -0.003440 -0.037371 -0.037371 -0.000060 9 B -0.030030 0.000832 -0.030030 0.460147 -0.017062 0.460147 10 H -0.003440 0.000008 -0.003440 -0.037371 -0.000060 -0.037371 11 B -0.030030 -0.030030 0.000832 -0.017062 0.460147 0.460147 12 H -0.003440 -0.003440 0.000008 -0.000060 -0.037371 -0.037371 7 8 9 10 11 12 1 H 0.000832 0.000008 -0.030030 -0.003440 -0.030030 -0.003440 2 H -0.030030 -0.003440 0.000832 0.000008 -0.030030 -0.003440 3 H -0.030030 -0.003440 -0.030030 -0.003440 0.000832 0.000008 4 N 0.460147 -0.037371 0.460147 -0.037371 -0.017062 -0.000060 5 N 0.460147 -0.037371 -0.017062 -0.000060 0.460147 -0.037371 6 N -0.017062 -0.000060 0.460147 -0.037371 0.460147 -0.037371 7 B 3.477709 0.383105 -0.009010 0.002913 -0.009010 0.002913 8 H 0.383105 0.779843 0.002913 -0.000098 0.002913 -0.000098 9 B -0.009010 0.002913 3.477709 0.383105 -0.009010 0.002913 10 H 0.002913 -0.000098 0.383105 0.779843 0.002913 -0.000098 11 B -0.009010 0.002913 -0.009010 0.002913 3.477709 0.383105 12 H 0.002913 -0.000098 0.002913 -0.000098 0.383105 0.779843 Mulliken charges: 1 1 H 0.250518 2 H 0.250518 3 H 0.250518 4 N -0.470994 5 N -0.470994 6 N -0.470994 7 B 0.307377 8 H -0.086902 9 B 0.307377 10 H -0.086902 11 B 0.307377 12 H -0.086902 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N -0.220475 5 N -0.220475 6 N -0.220475 7 B 0.220475 9 B 0.220475 11 B 0.220475 APT charges: 1 1 H 0.189256 2 H 0.189256 3 H 0.189265 4 N -0.820928 5 N -0.820883 6 N -0.820883 7 B 0.838276 8 H -0.206670 9 B 0.838276 10 H -0.206670 11 B 0.838270 12 H -0.206664 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 4 N -0.631664 5 N -0.631626 6 N -0.631626 7 B 0.631606 9 B 0.631606 11 B 0.631605 Electronic spatial extent (au): = 476.2941 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= -33.2517 YY= -33.2517 ZZ= -36.8215 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1899 YY= 1.1899 ZZ= -2.3798 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.4246 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.4246 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.9065 YYYY= -303.9065 ZZZZ= -36.6045 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.3022 XXZZ= -61.7627 YYZZ= -61.7627 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977416592155D+02 E-N=-9.594831296550D+02 KE= 2.403792686158D+02 Symmetry A1 KE= 1.512544820576D+02 Symmetry A2 KE= 2.951015808858D+00 Symmetry B1 KE= 8.093643909553D+01 Symmetry B2 KE= 5.237331653759D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315522 21.954824 2 (E')--O -14.315522 21.954824 3 (A1')--O -14.315519 21.954759 4 (A1')--O -6.746854 10.796670 5 (E')--O -6.746846 10.794932 6 (E')--O -6.746846 10.794932 7 (A1')--O -0.888585 1.825108 8 (E')--O -0.835244 1.979307 9 (E')--O -0.835244 1.979307 10 (A1')--O -0.551492 1.276775 11 (E')--O -0.524527 1.473278 12 (E')--O -0.524527 1.473278 13 (E')--O -0.434227 1.481672 14 (E')--O -0.434227 1.481672 15 (A2')--O -0.432061 1.596658 16 (A1')--O -0.386319 0.902367 17 (A2")--O -0.361374 1.143158 18 (E')--O -0.319778 1.187549 19 (E')--O -0.319778 1.187549 20 (E")--O -0.276001 1.475508 21 (E")--O -0.276001 1.475508 22 (E")--V 0.024236 1.052963 23 (E")--V 0.024236 1.052963 24 (A1')--V 0.089430 1.040035 25 (E')--V 0.118231 1.085588 26 (E')--V 0.118231 1.085588 27 (A2")--V 0.124945 1.392865 28 (A1')--V 0.168999 1.092180 29 (E')--V 0.196429 1.111328 30 (E')--V 0.196429 1.111328 31 (A2')--V 0.242638 0.752490 32 (E')--V 0.271899 1.069689 33 (E')--V 0.271899 1.069689 34 (A1')--V 0.286925 1.027996 35 (E')--V 0.345367 1.608575 36 (E')--V 0.345367 1.608575 37 (A2")--V 0.421105 1.588729 38 (E')--V 0.455198 1.253739 39 (E')--V 0.455198 1.253739 40 (E")--V 0.479090 1.516979 41 (E")--V 0.479090 1.516979 42 (A1')--V 0.500954 1.392889 43 (E')--V 0.553171 2.134318 44 (E')--V 0.553171 2.134318 45 (A1')--V 0.636859 3.005876 46 (A2')--V 0.670096 2.914016 47 (E')--V 0.763889 2.071908 48 (E')--V 0.763889 2.071908 49 (E")--V 0.790093 2.857618 50 (E")--V 0.790093 2.857618 51 (E')--V 0.837971 2.552617 52 (E')--V 0.837971 2.552617 53 (A1')--V 0.874221 1.937403 54 (A2")--V 0.880431 2.876489 55 (A1')--V 0.884922 2.836661 56 (E')--V 0.889070 2.602437 57 (E')--V 0.889070 2.602437 58 (A2')--V 1.020868 2.262273 59 (E')--V 1.071759 2.406020 60 (E')--V 1.071759 2.406020 61 (A1")--V 1.093448 2.039248 62 (A1')--V 1.111434 2.632661 63 (A2")--V 1.128591 2.031903 64 (E")--V 1.209878 2.101344 65 (E")--V 1.209878 2.101344 66 (E')--V 1.247115 2.313569 67 (E')--V 1.247115 2.313569 68 (E")--V 1.308193 2.291240 69 (E")--V 1.308193 2.291240 70 (A1')--V 1.310203 2.176217 71 (E')--V 1.421593 2.746006 72 (E')--V 1.421593 2.746006 73 (A1')--V 1.498325 2.514192 74 (A2')--V 1.662587 3.324690 75 (E')--V 1.744719 3.157795 76 (E')--V 1.744719 3.157795 77 (E')--V 1.802804 3.023983 78 (E')--V 1.802804 3.023983 79 (E")--V 1.848222 2.818515 80 (E")--V 1.848222 2.818515 81 (A2")--V 1.914139 2.886758 82 (E')--V 1.932678 3.311304 83 (E')--V 1.932678 3.311304 84 (A1')--V 1.989171 3.271113 85 (E")--V 2.148625 3.311100 86 (E")--V 2.148625 3.311100 87 (A2')--V 2.299312 3.602945 88 (A2")--V 2.324776 3.123526 89 (E')--V 2.330716 3.547612 90 (E')--V 2.330716 3.547612 91 (E")--V 2.346904 3.140529 92 (E")--V 2.346904 3.140529 93 (A1')--V 2.356882 3.796712 94 (E')--V 2.376959 3.712646 95 (E')--V 2.376959 3.712646 96 (A2')--V 2.441103 3.420369 97 (A1")--V 2.472680 3.627642 98 (E')--V 2.495574 3.782788 99 (E')--V 2.495574 3.782788 100 (E")--V 2.598318 3.554002 101 (E")--V 2.598318 3.554002 102 (E')--V 2.711250 4.140702 103 (E')--V 2.711250 4.140702 104 (A2")--V 2.735285 3.729525 105 (E')--V 2.899948 4.500255 106 (E')--V 2.899948 4.500255 107 (A1')--V 2.900976 4.662181 108 (A2')--V 3.113845 4.565089 109 (E')--V 3.147572 4.606983 110 (E')--V 3.147572 4.606983 111 (A1')--V 3.151909 5.004699 112 (E')--V 3.441543 5.693620 113 (E')--V 3.441543 5.693620 114 (A1')--V 3.566282 6.696274 115 (E')--V 3.629198 7.639392 116 (E')--V 3.629198 7.639392 117 (A1')--V 4.020627 7.866837 118 (E')--V 4.166567 9.794669 119 (E')--V 4.166567 9.794669 120 (A1')--V 4.312295 8.872689 Total kinetic energy from orbitals= 2.403792686158D+02 Exact polarizability: 62.446 0.000 62.445 0.000 0.000 27.637 Approx polarizability: 84.816 0.000 84.816 0.000 0.000 40.285 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: borazine_freq_sw1816 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) 0.56560 0.16543 2 H 1 S Ryd( 2S) 0.00101 0.62875 3 H 1 px Ryd( 2p) 0.00049 2.94734 4 H 1 py Ryd( 2p) 0.00040 2.65608 5 H 1 pz Ryd( 2p) 0.00039 2.26814 6 H 2 S Val( 1S) 0.56560 0.16543 7 H 2 S Ryd( 2S) 0.00101 0.62875 8 H 2 px Ryd( 2p) 0.00049 2.94734 9 H 2 py Ryd( 2p) 0.00040 2.65608 10 H 2 pz Ryd( 2p) 0.00039 2.26814 11 H 3 S Val( 1S) 0.56560 0.16543 12 H 3 S Ryd( 2S) 0.00101 0.62875 13 H 3 px Ryd( 2p) 0.00035 2.51045 14 H 3 py Ryd( 2p) 0.00053 3.09297 15 H 3 pz Ryd( 2p) 0.00039 2.26814 16 N 4 S Cor( 1S) 1.99943 -14.13066 17 N 4 S Val( 2S) 1.38314 -0.58964 18 N 4 S Ryd( 3S) 0.00034 1.59137 19 N 4 S Ryd( 4S) 0.00002 3.78905 20 N 4 px Val( 2p) 1.60178 -0.28170 21 N 4 px Ryd( 3p) 0.00094 1.15424 22 N 4 py Val( 2p) 1.48632 -0.22349 23 N 4 py Ryd( 3p) 0.00238 1.28116 24 N 4 pz Val( 2p) 1.62707 -0.22320 25 N 4 pz Ryd( 3p) 0.00005 0.82004 26 N 4 dxy Ryd( 3d) 0.00014 2.54192 27 N 4 dxz Ryd( 3d) 0.00004 1.98316 28 N 4 dyz Ryd( 3d) 0.00007 1.94416 29 N 4 dx2y2 Ryd( 3d) 0.00039 2.73119 30 N 4 dz2 Ryd( 3d) 0.00040 2.36143 31 N 5 S Cor( 1S) 1.99943 -14.13066 32 N 5 S Val( 2S) 1.38314 -0.58964 33 N 5 S Ryd( 3S) 0.00034 1.59137 34 N 5 S Ryd( 4S) 0.00002 3.78905 35 N 5 px Val( 2p) 1.51518 -0.23804 36 N 5 px Ryd( 3p) 0.00202 1.24943 37 N 5 py Val( 2p) 1.57292 -0.26715 38 N 5 py Ryd( 3p) 0.00130 1.18597 39 N 5 pz Val( 2p) 1.62707 -0.22320 40 N 5 pz Ryd( 3p) 0.00005 0.82004 41 N 5 dxy Ryd( 3d) 0.00033 2.68387 42 N 5 dxz Ryd( 3d) 0.00006 1.95391 43 N 5 dyz Ryd( 3d) 0.00005 1.97341 44 N 5 dx2y2 Ryd( 3d) 0.00021 2.58924 45 N 5 dz2 Ryd( 3d) 0.00040 2.36143 46 N 6 S Cor( 1S) 1.99943 -14.13066 47 N 6 S Val( 2S) 1.38314 -0.58964 48 N 6 S Ryd( 3S) 0.00034 1.59137 49 N 6 S Ryd( 4S) 0.00002 3.78905 50 N 6 px Val( 2p) 1.51518 -0.23804 51 N 6 px Ryd( 3p) 0.00202 1.24943 52 N 6 py Val( 2p) 1.57292 -0.26715 53 N 6 py Ryd( 3p) 0.00130 1.18597 54 N 6 pz Val( 2p) 1.62707 -0.22320 55 N 6 pz Ryd( 3p) 0.00005 0.82004 56 N 6 dxy Ryd( 3d) 0.00033 2.68387 57 N 6 dxz Ryd( 3d) 0.00006 1.95391 58 N 6 dyz Ryd( 3d) 0.00005 1.97341 59 N 6 dx2y2 Ryd( 3d) 0.00021 2.58924 60 N 6 dz2 Ryd( 3d) 0.00040 2.36143 61 B 7 S Cor( 1S) 1.99917 -6.65191 62 B 7 S Val( 2S) 0.62929 0.06990 63 B 7 S Ryd( 3S) 0.00092 0.77069 64 B 7 S Ryd( 4S) 0.00018 3.14011 65 B 7 px Val( 2p) 0.68987 0.19733 66 B 7 px Ryd( 3p) 0.00366 0.57889 67 B 7 py Val( 2p) 0.54934 0.19362 68 B 7 py Ryd( 3p) 0.00447 0.49247 69 B 7 pz Val( 2p) 0.37014 0.01423 70 B 7 pz Ryd( 3p) 0.00048 0.44326 71 B 7 dxy Ryd( 3d) 0.00150 2.20011 72 B 7 dxz Ryd( 3d) 0.00072 1.52564 73 B 7 dyz Ryd( 3d) 0.00102 1.56183 74 B 7 dx2y2 Ryd( 3d) 0.00177 2.08634 75 B 7 dz2 Ryd( 3d) 0.00050 1.90417 76 H 8 S Val( 1S) 1.07588 0.00980 77 H 8 S Ryd( 2S) 0.00025 0.73761 78 H 8 px Ryd( 2p) 0.00031 2.82171 79 H 8 py Ryd( 2p) 0.00011 2.54010 80 H 8 pz Ryd( 2p) 0.00001 2.22579 81 B 9 S Cor( 1S) 1.99917 -6.65191 82 B 9 S Val( 2S) 0.62929 0.06990 83 B 9 S Ryd( 3S) 0.00092 0.77069 84 B 9 S Ryd( 4S) 0.00018 3.14011 85 B 9 px Val( 2p) 0.68987 0.19733 86 B 9 px Ryd( 3p) 0.00366 0.57889 87 B 9 py Val( 2p) 0.54934 0.19362 88 B 9 py Ryd( 3p) 0.00447 0.49247 89 B 9 pz Val( 2p) 0.37014 0.01423 90 B 9 pz Ryd( 3p) 0.00048 0.44326 91 B 9 dxy Ryd( 3d) 0.00150 2.20011 92 B 9 dxz Ryd( 3d) 0.00072 1.52564 93 B 9 dyz Ryd( 3d) 0.00102 1.56183 94 B 9 dx2y2 Ryd( 3d) 0.00177 2.08634 95 B 9 dz2 Ryd( 3d) 0.00050 1.90417 96 H 10 S Val( 1S) 1.07588 0.00980 97 H 10 S Ryd( 2S) 0.00025 0.73761 98 H 10 px Ryd( 2p) 0.00031 2.82171 99 H 10 py Ryd( 2p) 0.00011 2.54010 100 H 10 pz Ryd( 2p) 0.00001 2.22579 101 B 11 S Cor( 1S) 1.99917 -6.65191 102 B 11 S Val( 2S) 0.62929 0.06990 103 B 11 S Ryd( 3S) 0.00092 0.77069 104 B 11 S Ryd( 4S) 0.00018 3.14011 105 B 11 px Val( 2p) 0.47907 0.19176 106 B 11 px Ryd( 3p) 0.00487 0.44926 107 B 11 py Val( 2p) 0.76014 0.19918 108 B 11 py Ryd( 3p) 0.00326 0.62210 109 B 11 pz Val( 2p) 0.37014 0.01423 110 B 11 pz Ryd( 3p) 0.00048 0.44326 111 B 11 dxy Ryd( 3d) 0.00190 2.02946 112 B 11 dxz Ryd( 3d) 0.00118 1.57992 113 B 11 dyz Ryd( 3d) 0.00057 1.50755 114 B 11 dx2y2 Ryd( 3d) 0.00137 2.25699 115 B 11 dz2 Ryd( 3d) 0.00050 1.90417 116 H 12 S Val( 1S) 1.07588 0.00980 117 H 12 S Ryd( 2S) 0.00025 0.73761 118 H 12 px Ryd( 2p) 0.00001 2.39929 119 H 12 py Ryd( 2p) 0.00042 2.96252 120 H 12 pz Ryd( 2p) 0.00001 2.22579 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43212 0.00000 0.56560 0.00228 0.56788 H 2 0.43212 0.00000 0.56560 0.00228 0.56788 H 3 0.43212 0.00000 0.56560 0.00228 0.56788 N 4 -1.10251 1.99943 6.09830 0.00478 8.10251 N 5 -1.10251 1.99943 6.09830 0.00478 8.10251 N 6 -1.10251 1.99943 6.09830 0.00478 8.10251 B 7 0.74697 1.99917 2.23864 0.01523 4.25303 H 8 -0.07657 0.00000 1.07588 0.00069 1.07657 B 9 0.74697 1.99917 2.23864 0.01523 4.25303 H 10 -0.07657 0.00000 1.07588 0.00069 1.07657 B 11 0.74697 1.99917 2.23864 0.01523 4.25303 H 12 -0.07657 0.00000 1.07588 0.00069 1.07657 ======================================================================= * Total * 0.00000 11.99579 29.93527 0.06894 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93527 ( 99.7842% of 30) Natural Minimal Basis 41.93106 ( 99.8359% of 42) Natural Rydberg Basis 0.06894 ( 0.1641% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 0.57) H 3 1S( 0.57) N 4 [core]2S( 1.38)2p( 4.72) N 5 [core]2S( 1.38)2p( 4.72) N 6 [core]2S( 1.38)2p( 4.72) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 8 1S( 1.08) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 10 1S( 1.08) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) 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 40.69815 1.30185 6 12 0 3 3 3 0.03 2(2) 1.90 40.69815 1.30185 6 12 0 3 3 3 0.03 3(1) 1.80 41.27958 0.72042 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28379 ( 97.613% of 30) ================== ============================ Total Lewis 41.27958 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67713 ( 1.612% of 42) Rydberg non-Lewis 0.04329 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72042 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98494) BD ( 1) H 1 - N 6 ( 28.07%) 0.5298* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 71.93%) 0.8481* N 6 s( 22.85%)p 3.37( 77.12%)d 0.00( 0.03%) -0.0002 0.4779 -0.0114 0.0006 0.7604 0.0113 -0.4390 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 2. (1.98494) BD ( 1) H 2 - N 5 ( 28.07%) 0.5298* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 71.93%) 0.8481* N 5 s( 22.85%)p 3.37( 77.12%)d 0.00( 0.03%) 0.0002 -0.4779 0.0114 -0.0006 0.7604 0.0113 0.4390 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 3. (1.98494) BD ( 1) H 3 - N 4 ( 28.07%) 0.5298* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 71.93%) 0.8481* N 4 s( 22.85%)p 3.37( 77.12%)d 0.00( 0.03%) -0.0002 0.4779 -0.0114 0.0006 0.0000 0.0000 0.8781 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 4. (1.98436) BD ( 1) N 4 - B 7 ( 76.47%) 0.8745* N 4 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 0.7071 -0.0001 0.3381 -0.0160 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 ( 23.53%) 0.4851* B 7 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 -0.7258 -0.0212 -0.3934 -0.0539 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 5. (1.82091) BD ( 2) N 4 - B 7 ( 88.21%) 0.9392* N 4 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 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 -0.0314 0.0000 0.0574 0.0220 0.0000 0.0000 6. (1.98436) BD ( 1) N 4 - B 9 ( 76.47%) 0.8745* N 4 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 0.7071 -0.0001 -0.3381 0.0160 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 ( 23.53%) 0.4851* B 9 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 -0.7258 -0.0212 0.3934 0.0539 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 7. (1.98436) BD ( 1) N 5 - B 7 ( 76.47%) 0.8745* N 5 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 -0.0608 -0.0138 0.7814 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 7 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 0.0222 -0.0360 -0.8252 -0.0453 0.0000 0.0000 -0.0056 0.0000 0.0000 -0.0449 -0.0206 8. (1.98436) BD ( 1) N 5 - B 11 ( 76.47%) 0.8745* N 5 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 -0.6463 0.0139 0.4433 0.0079 0.0000 0.0000 0.0066 0.0000 0.0000 -0.0028 0.0085 ( 23.53%) 0.4851* B 11 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 0.7036 0.0573 -0.4319 0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 -0.0175 0.0206 9. (1.82091) BD ( 2) N 5 - B 11 ( 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 0.0043 0.0019 0.0000 0.0000 ( 11.79%) 0.3433* B 11 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 -0.0314 0.0000 -0.0477 0.0387 0.0000 0.0000 10. (1.98436) BD ( 1) N 6 - B 9 ( 76.47%) 0.8745* N 6 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 0.0608 0.0138 0.7814 -0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 9 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 -0.0222 0.0360 -0.8252 -0.0453 0.0000 0.0000 0.0056 0.0000 0.0000 -0.0449 -0.0206 11. (1.82091) BD ( 2) N 6 - B 9 ( 88.21%) 0.9392* N 6 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 -0.0038 0.0028 0.0000 0.0000 ( 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 -0.0314 0.0000 -0.0096 -0.0607 0.0000 0.0000 12. (1.98436) BD ( 1) N 6 - B 11 ( 76.47%) 0.8745* N 6 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 0.6463 -0.0139 0.4433 0.0079 0.0000 0.0000 -0.0066 0.0000 0.0000 -0.0028 0.0085 ( 23.53%) 0.4851* B 11 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 -0.7036 -0.0573 -0.4319 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 13. (1.98669) BD ( 1) B 7 - H 8 ( 45.97%) 0.6780* B 7 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 -0.6842 0.0234 0.3950 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7351* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 14. (1.98669) BD ( 1) B 9 - H 10 ( 45.97%) 0.6780* B 9 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 0.6842 -0.0234 0.3950 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7351* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 15. (1.98669) BD ( 1) B 11 - H 12 ( 45.97%) 0.6780* B 11 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 0.0000 0.0000 -0.7901 0.0270 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 54.03%) 0.7351* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 16. (1.99943) CR ( 1) N 4 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. (1.99943) 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 18. (1.99943) CR ( 1) N 6 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 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 20. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99917) CR ( 1) B 11 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 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. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 -0.0598 0.0000 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.89( 98.48%) 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. (0.00156) RY*( 1) N 4 s( 0.70%)p99.99( 92.50%)d 9.75( 6.80%) 0.0000 -0.0250 0.0777 -0.0179 0.0000 0.0000 0.0039 0.9618 0.0000 0.0000 0.0000 0.0000 0.0000 0.2608 -0.0003 35. (0.00095) RY*( 2) N 4 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 36. (0.00010) RY*( 3) N 4 s( 81.31%)p 0.00( 0.12%)d 0.23( 18.57%) 0.0000 -0.0044 0.8810 0.1922 0.0000 0.0000 0.0051 0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3779 -0.2071 37. (0.00009) RY*( 4) N 4 s( 0.00%)p 1.00( 58.08%)d 0.72( 41.92%) 38. (0.00004) RY*( 5) N 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00003) RY*( 6) N 4 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 40. (0.00002) RY*( 7) N 4 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 41. (0.00000) RY*( 8) N 4 s( 0.00%)p 1.00( 41.92%)d 1.39( 58.08%) 42. (0.00001) RY*( 9) N 4 s( 13.16%)p 0.55( 7.20%)d 6.05( 79.63%) 43. (0.00001) RY*(10) N 4 s( 5.24%)p 0.01( 0.03%)d18.09( 94.73%) 44. (0.00156) RY*( 1) N 5 s( 0.70%)p99.99( 92.50%)d 9.75( 6.80%) 0.0000 -0.0250 0.0777 -0.0179 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2259 0.0000 0.0000 -0.1304 -0.0003 45. (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 -0.0004 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 46. (0.00010) RY*( 3) N 5 s( 81.31%)p 0.00( 0.12%)d 0.23( 18.57%) 0.0000 -0.0044 0.8810 0.1922 -0.0044 -0.0301 -0.0026 -0.0174 0.0000 0.0000 0.3273 0.0000 0.0000 0.1889 -0.2071 47. (0.00009) RY*( 4) N 5 s( 0.00%)p 1.00( 58.08%)d 0.72( 41.92%) 48. (0.00004) RY*( 5) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00003) RY*( 6) N 5 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 50. (0.00002) RY*( 7) N 5 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.21%) 51. (0.00000) RY*( 8) N 5 s( 0.00%)p 1.00( 41.92%)d 1.39( 58.08%) 52. (0.00001) RY*( 9) N 5 s( 13.20%)p 0.55( 7.21%)d 6.03( 79.59%) 53. (0.00001) RY*(10) N 5 s( 5.19%)p 0.01( 0.03%)d18.28( 94.78%) 54. (0.00156) RY*( 1) N 6 s( 0.70%)p99.99( 92.50%)d 9.75( 6.80%) 0.0000 -0.0250 0.0777 -0.0179 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2259 0.0000 0.0000 -0.1304 -0.0003 55. (0.00095) RY*( 2) N 6 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 56. (0.00010) RY*( 3) N 6 s( 81.31%)p 0.00( 0.12%)d 0.23( 18.57%) 0.0000 -0.0044 0.8810 0.1922 0.0044 0.0301 -0.0026 -0.0174 0.0000 0.0000 -0.3273 0.0000 0.0000 0.1889 -0.2071 57. (0.00009) RY*( 4) N 6 s( 0.00%)p 1.00( 58.08%)d 0.72( 41.92%) 58. (0.00004) RY*( 5) N 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 59. (0.00003) RY*( 6) N 6 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 60. (0.00002) RY*( 7) N 6 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.21%) 61. (0.00000) RY*( 8) N 6 s( 0.00%)p 1.00( 41.92%)d 1.39( 58.08%) 62. (0.00001) RY*( 9) N 6 s( 13.20%)p 0.55( 7.21%)d 6.03( 79.59%) 63. (0.00001) RY*(10) N 6 s( 5.19%)p 0.01( 0.03%)d18.28( 94.78%) 64. (0.00333) RY*( 1) B 7 s( 0.11%)p99.99( 80.10%)d99.99( 19.78%) 0.0000 -0.0052 0.0135 0.0299 0.0350 0.7743 -0.0202 -0.4470 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -0.0482 65. (0.00273) 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 -0.0410 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0066 0.0000 0.0000 0.0114 0.0000 66. (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 -0.0477 0.0161 0.0000 0.5074 0.8602 0.0000 0.0000 67. (0.00072) RY*( 4) B 7 s( 86.74%)p 0.03( 3.03%)d 0.12( 10.23%) 0.0000 0.0145 0.9312 0.0054 0.0257 -0.1484 -0.0149 0.0857 0.0000 0.0000 -0.2758 0.0000 0.0000 0.1592 0.0303 68. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0089 -0.0499 -0.0155 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 69. (0.00021) RY*( 6) B 7 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 -0.0067 0.1173 0.0038 -0.0677 0.0000 0.0000 0.2928 0.0000 0.0000 -0.1691 0.0140 70. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.16%)d 0.58( 36.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.7947 0.0000 0.5162 -0.3192 0.0000 0.0000 71. (0.00000) RY*( 8) B 7 s( 26.28%)p 0.57( 14.99%)d 2.23( 58.73%) 72. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.96%)d 1.71( 63.04%) 73. (0.00001) RY*(10) B 7 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 74. (0.00025) RY*( 1) H 8 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0304 0.0175 0.0000 75. (0.00001) RY*( 2) H 8 s( 0.12%)p99.99( 99.88%) 76. (0.00001) RY*( 3) H 8 s( 0.04%)p99.99( 99.96%) 77. (0.00001) RY*( 4) H 8 s( 0.00%)p 1.00(100.00%) 78. (0.00333) RY*( 1) B 9 s( 0.11%)p99.99( 80.10%)d99.99( 19.78%) 0.0000 -0.0052 0.0135 0.0299 -0.0350 -0.7743 -0.0202 -0.4470 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -0.0482 79. (0.00273) 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 0.0410 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0066 0.0000 0.0000 0.0114 0.0000 80. (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 0.0477 -0.0161 0.0000 -0.4913 0.8695 0.0000 0.0000 81. (0.00072) RY*( 4) B 9 s( 86.74%)p 0.03( 3.03%)d 0.12( 10.23%) 0.0000 0.0145 0.9312 0.0054 -0.0257 0.1484 -0.0149 0.0857 0.0000 0.0000 0.2758 0.0000 0.0000 0.1592 0.0303 82. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.0089 -0.0499 -0.0155 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 83. (0.00021) RY*( 6) B 9 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0067 -0.1173 0.0038 -0.0677 0.0000 0.0000 -0.2928 0.0000 0.0000 -0.1691 0.0140 84. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.16%)d 0.58( 36.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.7947 0.0000 -0.5346 -0.2874 0.0000 0.0000 85. (0.00000) RY*( 8) B 9 s( 26.28%)p 0.57( 14.99%)d 2.23( 58.73%) 86. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.96%)d 1.71( 63.04%) 87. (0.00001) RY*(10) B 9 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 88. (0.00025) RY*( 1) H 10 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0304 0.0175 0.0000 89. (0.00001) RY*( 2) H 10 s( 0.12%)p99.99( 99.88%) 90. (0.00001) RY*( 3) H 10 s( 0.04%)p99.99( 99.96%) 91. (0.00001) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 92. (0.00333) RY*( 1) B 11 s( 0.11%)p99.99( 80.10%)d99.99( 19.78%) 0.0000 -0.0052 0.0135 0.0299 0.0000 0.0000 0.0404 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -0.0482 93. (0.00273) RY*( 2) B 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0819 0.9966 0.0000 0.0000 0.0000 0.0000 0.0131 0.0000 0.0000 0.0000 0.0000 94. (0.00202) RY*( 3) B 11 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 0.0477 -0.0161 0.0000 0.9987 -0.0093 0.0000 0.0000 95. (0.00072) RY*( 4) B 11 s( 86.74%)p 0.03( 3.03%)d 0.12( 10.23%) 0.0000 0.0145 0.9312 0.0054 0.0000 0.0000 0.0297 -0.1714 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3185 0.0303 96. (0.00042) RY*( 5) B 11 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0000 0.0000 -0.0577 -0.0179 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 97. (0.00021) RY*( 6) B 11 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0000 0.0000 -0.0077 0.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.3381 0.0140 98. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.16%)d 0.58( 36.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.7947 0.0000 0.0183 0.6067 0.0000 0.0000 99. (0.00000) RY*( 8) B 11 s( 0.00%)p 1.00( 36.96%)d 1.71( 63.04%) 100. (0.00000) RY*( 9) B 11 s( 26.29%)p 0.57( 14.95%)d 2.23( 58.75%) 101. (0.00001) RY*(10) B 11 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 102. (0.00025) RY*( 1) H 12 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0351 0.0000 103. (0.00001) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 104. (0.00001) RY*( 3) H 12 s( 0.16%)p99.99( 99.84%) 105. (0.00001) RY*( 4) H 12 s( 0.00%)p 1.00(100.00%) 106. (0.01232) BD*( 1) H 1 - N 6 ( 71.93%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 28.07%) -0.5298* N 6 s( 22.85%)p 3.37( 77.12%)d 0.00( 0.03%) -0.0002 0.4779 -0.0114 0.0006 0.7604 0.0113 -0.4390 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 107. (0.01232) BD*( 1) H 2 - N 5 ( 71.93%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 28.07%) -0.5298* N 5 s( 22.85%)p 3.37( 77.12%)d 0.00( 0.03%) 0.0002 -0.4779 0.0114 -0.0006 0.7604 0.0113 0.4390 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 108. (0.01232) BD*( 1) H 3 - N 4 ( 71.93%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 28.07%) -0.5298* N 4 s( 22.85%)p 3.37( 77.12%)d 0.00( 0.03%) -0.0002 0.4779 -0.0114 0.0006 0.0000 0.0000 0.8781 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 109. (0.01541) BD*( 1) N 4 - B 7 ( 23.53%) 0.4851* N 4 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 -0.7071 0.0001 -0.3381 0.0160 0.0000 0.0000 0.0057 0.0000 0.0000 0.0044 -0.0085 ( 76.47%) -0.8745* B 7 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 0.7258 0.0212 0.3934 0.0539 0.0000 0.0000 0.0360 0.0000 0.0000 0.0273 -0.0206 110. (0.17641) BD*( 2) N 4 - B 7 ( 11.79%) 0.3433* N 4 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 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 0.0314 0.0000 -0.0574 -0.0220 0.0000 0.0000 111. (0.01541) BD*( 1) N 4 - B 9 ( 23.53%) 0.4851* N 4 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 -0.7071 0.0001 0.3381 -0.0160 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0044 0.0085 ( 76.47%) -0.8745* B 9 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 0.7258 0.0212 -0.3934 -0.0539 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0273 0.0206 112. (0.01541) BD*( 1) N 5 - B 7 ( 23.53%) 0.4851* N 5 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 0.0608 0.0138 -0.7814 0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 7 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 -0.0222 0.0360 0.8252 0.0453 0.0000 0.0000 0.0056 0.0000 0.0000 0.0449 0.0206 113. (0.01541) BD*( 1) N 5 - B 11 ( 23.53%) 0.4851* N 5 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 0.6463 -0.0139 -0.4433 -0.0079 0.0000 0.0000 -0.0066 0.0000 0.0000 0.0028 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 -0.7036 -0.0573 0.4319 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 114. (0.17641) BD*( 2) N 5 - B 11 ( 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 -0.0043 -0.0019 0.0000 0.0000 ( 88.21%) -0.9392* B 11 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 0.0314 0.0000 0.0477 -0.0387 0.0000 0.0000 115. (0.01541) BD*( 1) N 6 - B 9 ( 23.53%) 0.4851* N 6 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 -0.0608 -0.0138 -0.7814 0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 9 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 0.0222 -0.0360 0.8252 0.0453 0.0000 0.0000 -0.0056 0.0000 0.0000 0.0449 0.0206 116. (0.17641) BD*( 2) N 6 - B 9 ( 11.79%) 0.3433* N 6 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 0.0038 -0.0028 0.0000 0.0000 ( 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 0.0314 0.0000 0.0096 0.0607 0.0000 0.0000 117. (0.01541) BD*( 1) N 6 - B 11 ( 23.53%) 0.4851* N 6 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 -0.6463 0.0139 -0.4433 -0.0079 0.0000 0.0000 0.0066 0.0000 0.0000 0.0028 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 0.7036 0.0573 0.4319 -0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 0.0175 -0.0206 118. (0.00616) BD*( 1) B 7 - H 8 ( 54.03%) 0.7351* B 7 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 -0.6842 0.0234 0.3950 -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 119. (0.00616) BD*( 1) B 9 - H 10 ( 54.03%) 0.7351* B 9 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 0.6842 -0.0234 0.3950 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 120. (0.00616) BD*( 1) B 11 - H 12 ( 54.03%) 0.7351* B 11 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 0.0000 0.0000 -0.7901 0.0270 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 45.97%) -0.6780* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 4. BD ( 1) N 4 - B 7 90.0 208.6 90.0 204.5 4.1 90.0 30.9 2.3 5. BD ( 2) N 4 - B 7 90.0 208.6 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 1) N 4 - B 9 90.0 331.4 90.0 335.5 4.1 90.0 149.1 2.3 7. BD ( 1) N 5 - B 7 90.0 91.4 90.0 95.5 4.1 90.0 269.1 2.3 8. BD ( 1) N 5 - B 11 90.0 328.6 90.0 324.5 4.1 90.0 150.9 2.3 9. BD ( 2) N 5 - B 11 90.0 328.6 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) N 6 - B 9 90.0 88.6 90.0 84.5 4.1 90.0 270.9 2.3 11. BD ( 2) N 6 - B 9 90.0 88.6 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) N 6 - B 11 90.0 211.4 90.0 215.5 4.1 90.0 29.1 2.3 110. BD*( 2) N 4 - B 7 90.0 208.6 0.0 0.0 90.0 0.0 0.0 90.0 114. BD*( 2) N 5 - B 11 90.0 328.6 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) N 6 - B 9 90.0 88.6 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 6 / 78. RY*( 1) B 9 0.90 1.53 0.033 1. BD ( 1) H 1 - N 6 / 92. RY*( 1) B 11 0.90 1.53 0.033 1. BD ( 1) H 1 - N 6 /111. BD*( 1) N 4 - B 9 1.83 1.12 0.040 1. BD ( 1) H 1 - N 6 /113. BD*( 1) N 5 - B 11 1.83 1.12 0.040 1. BD ( 1) H 1 - N 6 /115. BD*( 1) N 6 - B 9 1.13 1.12 0.032 1. BD ( 1) H 1 - N 6 /117. BD*( 1) N 6 - B 11 1.13 1.12 0.032 2. BD ( 1) H 2 - N 5 / 64. RY*( 1) B 7 0.90 1.53 0.033 2. BD ( 1) H 2 - N 5 / 92. RY*( 1) B 11 0.90 1.53 0.033 2. BD ( 1) H 2 - N 5 /109. BD*( 1) N 4 - B 7 1.83 1.12 0.040 2. BD ( 1) H 2 - N 5 /112. BD*( 1) N 5 - B 7 1.13 1.12 0.032 2. BD ( 1) H 2 - N 5 /113. BD*( 1) N 5 - B 11 1.13 1.12 0.032 2. BD ( 1) H 2 - N 5 /117. BD*( 1) N 6 - B 11 1.83 1.12 0.040 3. BD ( 1) H 3 - N 4 / 64. RY*( 1) B 7 0.90 1.53 0.033 3. BD ( 1) H 3 - N 4 / 78. RY*( 1) B 9 0.90 1.53 0.033 3. BD ( 1) H 3 - N 4 /109. BD*( 1) N 4 - B 7 1.13 1.12 0.032 3. BD ( 1) H 3 - N 4 /111. BD*( 1) N 4 - B 9 1.13 1.12 0.032 3. BD ( 1) H 3 - N 4 /112. BD*( 1) N 5 - B 7 1.83 1.12 0.040 3. BD ( 1) H 3 - N 4 /115. BD*( 1) N 6 - B 9 1.83 1.12 0.040 4. BD ( 1) N 4 - B 7 / 79. RY*( 2) B 9 1.29 1.11 0.034 4. BD ( 1) N 4 - B 7 /107. BD*( 1) H 2 - N 5 1.89 1.18 0.042 4. BD ( 1) N 4 - B 7 /108. BD*( 1) H 3 - N 4 1.65 1.18 0.039 4. BD ( 1) N 4 - B 7 /111. BD*( 1) N 4 - B 9 5.01 1.19 0.069 4. BD ( 1) N 4 - B 7 /115. BD*( 1) N 6 - B 9 0.63 1.19 0.024 4. BD ( 1) N 4 - B 7 /119. BD*( 1) B 9 - H 10 1.52 1.20 0.038 5. BD ( 2) N 4 - B 7 / 31. RY*( 2) H 3 0.74 2.54 0.040 5. BD ( 2) N 4 - B 7 / 80. RY*( 3) B 9 0.95 1.85 0.039 5. BD ( 2) N 4 - B 7 / 84. RY*( 7) B 9 1.17 1.08 0.033 5. BD ( 2) N 4 - B 7 /110. BD*( 2) N 4 - B 7 0.72 0.33 0.014 5. BD ( 2) N 4 - B 7 /116. BD*( 2) N 6 - B 9 37.59 0.33 0.100 6. BD ( 1) N 4 - B 9 / 65. RY*( 2) B 7 1.29 1.11 0.034 6. BD ( 1) N 4 - B 9 /106. BD*( 1) H 1 - N 6 1.89 1.18 0.042 6. BD ( 1) N 4 - B 9 /108. BD*( 1) H 3 - N 4 1.65 1.18 0.039 6. BD ( 1) N 4 - B 9 /109. BD*( 1) N 4 - B 7 5.01 1.19 0.069 6. BD ( 1) N 4 - B 9 /112. BD*( 1) N 5 - B 7 0.63 1.19 0.024 6. BD ( 1) N 4 - B 9 /118. BD*( 1) B 7 - H 8 1.52 1.20 0.038 7. BD ( 1) N 5 - B 7 / 93. RY*( 2) B 11 1.29 1.11 0.034 7. BD ( 1) N 5 - B 7 /107. BD*( 1) H 2 - N 5 1.65 1.18 0.039 7. BD ( 1) N 5 - B 7 /108. BD*( 1) H 3 - N 4 1.89 1.18 0.042 7. BD ( 1) N 5 - B 7 /113. BD*( 1) N 5 - B 11 5.01 1.19 0.069 7. BD ( 1) N 5 - B 7 /117. BD*( 1) N 6 - B 11 0.63 1.19 0.024 7. BD ( 1) N 5 - B 7 /120. BD*( 1) B 11 - H 12 1.52 1.20 0.038 8. BD ( 1) N 5 - B 11 / 65. RY*( 2) B 7 1.29 1.11 0.034 8. BD ( 1) N 5 - B 11 /106. BD*( 1) H 1 - N 6 1.89 1.18 0.042 8. BD ( 1) N 5 - B 11 /107. BD*( 1) H 2 - N 5 1.65 1.18 0.039 8. BD ( 1) N 5 - B 11 /109. BD*( 1) N 4 - B 7 0.63 1.19 0.024 8. BD ( 1) N 5 - B 11 /112. BD*( 1) N 5 - B 7 5.01 1.19 0.069 8. BD ( 1) N 5 - B 11 /118. BD*( 1) B 7 - H 8 1.52 1.20 0.038 9. BD ( 2) N 5 - B 11 / 27. RY*( 2) H 2 0.74 2.54 0.040 9. BD ( 2) N 5 - B 11 / 66. RY*( 3) B 7 0.95 1.85 0.039 9. BD ( 2) N 5 - B 11 / 70. RY*( 7) B 7 1.17 1.08 0.033 9. BD ( 2) N 5 - B 11 /110. BD*( 2) N 4 - B 7 37.59 0.33 0.100 9. BD ( 2) N 5 - B 11 /114. BD*( 2) N 5 - B 11 0.72 0.33 0.014 10. BD ( 1) N 6 - B 9 / 93. RY*( 2) B 11 1.29 1.11 0.034 10. BD ( 1) N 6 - B 9 /106. BD*( 1) H 1 - N 6 1.65 1.18 0.039 10. BD ( 1) N 6 - B 9 /108. BD*( 1) H 3 - N 4 1.89 1.18 0.042 10. BD ( 1) N 6 - B 9 /113. BD*( 1) N 5 - B 11 0.63 1.19 0.024 10. BD ( 1) N 6 - B 9 /117. BD*( 1) N 6 - B 11 5.01 1.19 0.069 10. BD ( 1) N 6 - B 9 /120. BD*( 1) B 11 - H 12 1.52 1.20 0.038 11. BD ( 2) N 6 - B 9 / 23. RY*( 2) H 1 0.74 2.54 0.040 11. BD ( 2) N 6 - B 9 / 94. RY*( 3) B 11 0.95 1.85 0.039 11. BD ( 2) N 6 - B 9 / 98. RY*( 7) B 11 1.17 1.08 0.033 11. BD ( 2) N 6 - B 9 /114. BD*( 2) N 5 - B 11 37.59 0.33 0.100 11. BD ( 2) N 6 - B 9 /116. BD*( 2) N 6 - B 9 0.72 0.33 0.014 12. BD ( 1) N 6 - B 11 / 79. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) N 6 - B 11 /106. BD*( 1) H 1 - N 6 1.65 1.18 0.039 12. BD ( 1) N 6 - B 11 /107. BD*( 1) H 2 - N 5 1.89 1.18 0.042 12. BD ( 1) N 6 - B 11 /111. BD*( 1) N 4 - B 9 0.63 1.19 0.024 12. BD ( 1) N 6 - B 11 /115. BD*( 1) N 6 - B 9 5.01 1.19 0.069 12. BD ( 1) N 6 - B 11 /119. BD*( 1) B 9 - H 10 1.52 1.20 0.038 13. BD ( 1) B 7 - H 8 / 34. RY*( 1) N 4 0.70 1.88 0.032 13. BD ( 1) B 7 - H 8 / 44. RY*( 1) N 5 0.70 1.88 0.032 13. BD ( 1) B 7 - H 8 /111. BD*( 1) N 4 - B 9 3.39 0.91 0.050 13. BD ( 1) B 7 - H 8 /113. BD*( 1) N 5 - B 11 3.39 0.91 0.050 14. BD ( 1) B 9 - H 10 / 34. RY*( 1) N 4 0.70 1.88 0.032 14. BD ( 1) B 9 - H 10 / 54. RY*( 1) N 6 0.70 1.88 0.032 14. BD ( 1) B 9 - H 10 /109. BD*( 1) N 4 - B 7 3.39 0.91 0.050 14. BD ( 1) B 9 - H 10 /117. BD*( 1) N 6 - B 11 3.39 0.91 0.050 15. BD ( 1) B 11 - H 12 / 44. RY*( 1) N 5 0.70 1.88 0.032 15. BD ( 1) B 11 - H 12 / 54. RY*( 1) N 6 0.70 1.88 0.032 15. BD ( 1) B 11 - H 12 /112. BD*( 1) N 5 - B 7 3.39 0.91 0.050 15. BD ( 1) B 11 - H 12 /115. BD*( 1) N 6 - B 9 3.39 0.91 0.050 16. CR ( 1) N 4 / 65. RY*( 2) B 7 1.82 14.56 0.145 16. CR ( 1) N 4 / 79. RY*( 2) B 9 1.82 14.56 0.145 16. CR ( 1) N 4 /109. BD*( 1) N 4 - B 7 0.75 14.64 0.094 16. CR ( 1) N 4 /111. BD*( 1) N 4 - B 9 0.75 14.64 0.094 17. CR ( 1) N 5 / 65. RY*( 2) B 7 1.82 14.56 0.145 17. CR ( 1) N 5 / 93. RY*( 2) B 11 1.82 14.56 0.145 17. CR ( 1) N 5 /112. BD*( 1) N 5 - B 7 0.75 14.64 0.094 17. CR ( 1) N 5 /113. BD*( 1) N 5 - B 11 0.75 14.64 0.094 18. CR ( 1) N 6 / 79. RY*( 2) B 9 1.82 14.56 0.145 18. CR ( 1) N 6 / 93. RY*( 2) B 11 1.82 14.56 0.145 18. CR ( 1) N 6 /115. BD*( 1) N 6 - B 9 0.75 14.64 0.094 18. CR ( 1) N 6 /117. BD*( 1) N 6 - B 11 0.75 14.64 0.094 19. CR ( 1) B 7 /107. BD*( 1) H 2 - N 5 0.95 7.14 0.074 19. CR ( 1) B 7 /108. BD*( 1) H 3 - N 4 0.95 7.14 0.074 19. CR ( 1) B 7 /111. BD*( 1) N 4 - B 9 2.03 7.16 0.108 19. CR ( 1) B 7 /113. BD*( 1) N 5 - B 11 2.03 7.16 0.108 20. CR ( 1) B 9 /106. BD*( 1) H 1 - N 6 0.95 7.14 0.074 20. CR ( 1) B 9 /108. BD*( 1) H 3 - N 4 0.95 7.14 0.074 20. CR ( 1) B 9 /109. BD*( 1) N 4 - B 7 2.03 7.16 0.108 20. CR ( 1) B 9 /117. BD*( 1) N 6 - B 11 2.03 7.16 0.108 21. CR ( 1) B 11 /106. BD*( 1) H 1 - N 6 0.95 7.14 0.074 21. CR ( 1) B 11 /107. BD*( 1) H 2 - N 5 0.95 7.14 0.074 21. CR ( 1) B 11 /112. BD*( 1) N 5 - B 7 2.03 7.16 0.108 21. CR ( 1) B 11 /115. BD*( 1) N 6 - B 9 2.03 7.16 0.108 110. BD*( 2) N 4 - B 7 / 66. RY*( 3) B 7 0.52 1.51 0.084 110. BD*( 2) N 4 - B 7 / 70. RY*( 7) B 7 1.60 0.75 0.104 114. BD*( 2) N 5 - B 11 / 94. RY*( 3) B 11 0.52 1.51 0.084 114. BD*( 2) N 5 - B 11 / 98. RY*( 7) B 11 1.60 0.75 0.104 116. BD*( 2) N 6 - B 9 / 80. RY*( 3) B 9 0.52 1.51 0.084 116. BD*( 2) N 6 - B 9 / 84. 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 6 1.98494 -0.61506 111(v),113(v),115(g),117(g) 78(v),92(v) 2. BD ( 1) H 2 - N 5 1.98494 -0.61506 109(v),117(v),112(g),113(g) 64(v),92(v) 3. BD ( 1) H 3 - N 4 1.98494 -0.61506 112(v),115(v),109(g),111(g) 64(v),78(v) 4. BD ( 1) N 4 - B 7 1.98436 -0.68877 111(g),107(v),108(g),119(v) 79(v),115(v) 5. BD ( 2) N 4 - B 7 1.82091 -0.27147 116(v),84(v),80(v),31(v) 110(g) 6. BD ( 1) N 4 - B 9 1.98436 -0.68877 109(g),106(v),108(g),118(v) 65(v),112(v) 7. BD ( 1) N 5 - B 7 1.98436 -0.68877 113(g),108(v),107(g),120(v) 93(v),117(v) 8. BD ( 1) N 5 - B 11 1.98436 -0.68877 112(g),106(v),107(g),118(v) 65(v),109(v) 9. BD ( 2) N 5 - B 11 1.82091 -0.27147 110(v),70(v),66(v),27(v) 114(g) 10. BD ( 1) N 6 - B 9 1.98436 -0.68877 117(g),108(v),106(g),120(v) 93(v),113(v) 11. BD ( 2) N 6 - B 9 1.82091 -0.27147 114(v),98(v),94(v),23(v) 116(g) 12. BD ( 1) N 6 - B 11 1.98436 -0.68877 115(g),107(v),106(g),119(v) 79(v),111(v) 13. BD ( 1) B 7 - H 8 1.98669 -0.40370 111(v),113(v),34(v),44(v) 14. BD ( 1) B 9 - H 10 1.98669 -0.40370 109(v),117(v),34(v),54(v) 15. BD ( 1) B 11 - H 12 1.98669 -0.40370 112(v),115(v),44(v),54(v) 16. CR ( 1) N 4 1.99943 -14.13099 65(v),79(v),109(g),111(g) 17. CR ( 1) N 5 1.99943 -14.13099 65(v),93(v),112(g),113(g) 18. CR ( 1) N 6 1.99943 -14.13099 79(v),93(v),115(g),117(g) 19. CR ( 1) B 7 1.99917 -6.65253 111(v),113(v),107(v),108(v) 20. CR ( 1) B 9 1.99917 -6.65253 109(v),117(v),106(v),108(v) 21. CR ( 1) B 11 1.99917 -6.65253 112(v),115(v),106(v),107(v) 22. RY*( 1) H 1 0.00102 0.69890 23. RY*( 2) H 1 0.00039 2.26814 24. RY*( 3) H 1 0.00035 2.51045 25. RY*( 4) H 1 0.00001 3.01255 26. RY*( 1) H 2 0.00102 0.69890 27. RY*( 2) H 2 0.00039 2.26814 28. RY*( 3) H 2 0.00035 2.51045 29. RY*( 4) H 2 0.00001 3.01255 30. RY*( 1) H 3 0.00102 0.69890 31. RY*( 2) H 3 0.00039 2.26814 32. RY*( 3) H 3 0.00035 2.51045 33. RY*( 4) H 3 0.00001 3.01255 34. RY*( 1) N 4 0.00156 1.47230 35. RY*( 2) N 4 0.00095 1.19008 36. RY*( 3) N 4 0.00010 2.12499 37. RY*( 4) N 4 0.00009 1.25296 38. RY*( 5) N 4 0.00004 1.98312 39. RY*( 6) N 4 0.00003 2.50528 40. RY*( 7) N 4 0.00002 3.43866 41. RY*( 8) N 4 0.00000 1.51118 42. RY*( 9) N 4 0.00001 2.49518 43. RY*( 10) N 4 0.00001 2.22232 44. RY*( 1) N 5 0.00156 1.47230 45. RY*( 2) N 5 0.00095 1.19008 46. RY*( 3) N 5 0.00010 2.12499 47. RY*( 4) N 5 0.00009 1.25296 48. RY*( 5) N 5 0.00004 1.98312 49. RY*( 6) N 5 0.00003 2.50528 50. RY*( 7) N 5 0.00002 3.44199 51. RY*( 8) N 5 0.00000 1.51118 52. RY*( 9) N 5 0.00001 2.49072 53. RY*( 10) N 5 0.00001 2.22347 54. RY*( 1) N 6 0.00156 1.47230 55. RY*( 2) N 6 0.00095 1.19008 56. RY*( 3) N 6 0.00010 2.12499 57. RY*( 4) N 6 0.00009 1.25296 58. RY*( 5) N 6 0.00004 1.98312 59. RY*( 6) N 6 0.00003 2.50528 60. RY*( 7) N 6 0.00002 3.44199 61. RY*( 8) N 6 0.00000 1.51118 62. RY*( 9) N 6 0.00001 2.49072 63. RY*( 10) N 6 0.00001 2.22347 64. RY*( 1) B 7 0.00333 0.91872 65. RY*( 2) B 7 0.00273 0.42616 66. RY*( 3) B 7 0.00202 1.57591 67. RY*( 4) B 7 0.00072 0.92320 68. RY*( 5) B 7 0.00042 2.00885 69. RY*( 6) B 7 0.00021 2.77978 70. RY*( 7) B 7 0.00012 0.81122 71. RY*( 8) B 7 0.00000 2.16714 72. RY*( 9) B 7 0.00000 1.14300 73. RY*( 10) B 7 0.00001 1.89093 74. RY*( 1) H 8 0.00025 0.73528 75. RY*( 2) H 8 0.00001 2.82154 76. RY*( 3) H 8 0.00001 2.53992 77. RY*( 4) H 8 0.00001 2.22579 78. RY*( 1) B 9 0.00333 0.91872 79. RY*( 2) B 9 0.00273 0.42616 80. RY*( 3) B 9 0.00202 1.57591 81. RY*( 4) B 9 0.00072 0.92320 82. RY*( 5) B 9 0.00042 2.00885 83. RY*( 6) B 9 0.00021 2.77978 84. RY*( 7) B 9 0.00012 0.81122 85. RY*( 8) B 9 0.00000 2.16714 86. RY*( 9) B 9 0.00000 1.14300 87. RY*( 10) B 9 0.00001 1.89093 88. RY*( 1) H 10 0.00025 0.73528 89. RY*( 2) H 10 0.00001 2.82154 90. RY*( 3) H 10 0.00001 2.53992 91. RY*( 4) H 10 0.00001 2.22579 92. RY*( 1) B 11 0.00333 0.91872 93. RY*( 2) B 11 0.00273 0.42616 94. RY*( 3) B 11 0.00202 1.57591 95. RY*( 4) B 11 0.00072 0.92320 96. RY*( 5) B 11 0.00042 2.00885 97. RY*( 6) B 11 0.00021 2.77978 98. RY*( 7) B 11 0.00012 0.81122 99. RY*( 8) B 11 0.00000 1.14300 100. RY*( 9) B 11 0.00000 2.16951 101. RY*( 10) B 11 0.00001 1.88856 102. RY*( 1) H 12 0.00025 0.73528 103. RY*( 2) H 12 0.00001 2.39929 104. RY*( 3) H 12 0.00001 2.96217 105. RY*( 4) H 12 0.00001 2.22579 106. BD*( 1) H 1 - N 6 0.01232 0.49161 107. BD*( 1) H 2 - N 5 0.01232 0.49161 108. BD*( 1) H 3 - N 4 0.01232 0.49161 109. BD*( 1) N 4 - B 7 0.01541 0.50516 110. BD*( 2) N 4 - B 7 0.17641 0.06321 116(v),114(v),70(g),66(g) 111. BD*( 1) N 4 - B 9 0.01541 0.50516 112. BD*( 1) N 5 - B 7 0.01541 0.50516 113. BD*( 1) N 5 - B 11 0.01541 0.50516 114. BD*( 2) N 5 - B 11 0.17641 0.06321 116(v),110(v),98(g),94(g) 115. BD*( 1) N 6 - B 9 0.01541 0.50516 116. BD*( 2) N 6 - B 9 0.17641 0.06321 114(v),110(v),84(g),80(g) 117. BD*( 1) N 6 - B 11 0.01541 0.50516 118. BD*( 1) B 7 - H 8 0.00616 0.50904 119. BD*( 1) B 9 - H 10 0.00616 0.50904 120. BD*( 1) B 11 - H 12 0.00616 0.50904 ------------------------------- Total Lewis 41.27958 ( 98.2847%) Valence non-Lewis 0.67713 ( 1.6122%) Rydberg non-Lewis 0.04329 ( 0.1031%) ------------------------------- 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 --- -12.1230 -11.7293 -7.3717 -0.0161 -0.0114 0.0497 Low frequencies --- 289.2563 289.2580 403.8995 Diagonal vibrational polarizability: 7.3720301 7.3710599 14.2495703 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 -- 289.2563 289.2580 403.8995 Red. masses -- 2.9351 2.9351 1.9308 Frc consts -- 0.1447 0.1447 0.1856 IR Inten -- 0.0000 0.0000 24.1610 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 -0.17 2 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.17 3 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 -0.17 4 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 0.13 5 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.13 6 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 0.13 7 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 -0.10 8 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 -0.53 9 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.10 10 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 -0.53 11 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 -0.10 12 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 -0.53 4 5 6 E' E' E" Frequencies -- 524.7991 524.8002 707.7566 Red. masses -- 6.4566 6.4566 1.1568 Frc consts -- 1.0477 1.0477 0.3414 IR Inten -- 0.6403 0.6410 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.20 0.00 0.33 -0.13 0.00 0.00 0.00 0.77 2 1 0.16 0.24 0.00 0.28 0.02 0.00 0.00 0.00 -0.57 3 1 0.05 0.35 0.00 0.17 -0.09 0.00 0.00 0.00 -0.21 4 7 -0.05 0.35 0.00 -0.17 -0.09 0.00 0.00 0.00 0.02 5 7 0.29 0.02 0.00 0.16 0.24 0.00 0.00 0.00 0.05 6 7 -0.17 -0.10 0.00 0.28 -0.22 0.00 0.00 0.00 -0.07 7 5 0.14 0.06 0.00 -0.28 0.20 0.00 0.00 0.00 0.05 8 1 -0.04 -0.26 0.00 -0.33 0.12 0.00 0.00 0.00 -0.13 9 5 -0.27 -0.05 0.00 -0.17 -0.21 0.00 0.00 0.00 -0.04 10 1 -0.13 -0.28 0.00 -0.31 0.03 0.00 0.00 0.00 0.09 11 5 0.03 -0.35 0.00 0.13 0.09 0.00 0.00 0.00 -0.01 12 1 -0.07 -0.34 0.00 -0.24 0.09 0.00 0.00 0.00 0.03 7 8 9 E" A2" A1' Frequencies -- 707.7957 730.7842 864.3286 Red. masses -- 1.1568 1.2595 7.4064 Frc consts -- 0.3415 0.3963 3.2600 IR Inten -- 0.0000 61.1272 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.21 0.00 0.00 0.57 0.36 -0.21 0.00 2 1 0.00 0.00 -0.57 0.00 0.00 0.56 -0.36 -0.21 0.00 3 1 0.00 0.00 0.77 0.00 0.00 0.56 0.00 0.41 0.00 4 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 5 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 6 7 0.00 0.00 0.02 0.00 0.00 0.02 0.35 -0.20 0.00 7 5 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 8 1 0.00 0.00 0.03 0.00 0.00 0.08 -0.02 0.01 0.00 9 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.01 0.00 0.00 10 1 0.00 0.00 0.09 0.00 0.00 0.08 0.02 0.01 0.00 11 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 12 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 10 11 12 E" E" A2" Frequencies -- 928.8088 928.8092 937.5790 Red. masses -- 1.4780 1.4780 1.4560 Frc consts -- 0.7512 0.7512 0.7541 IR Inten -- 0.0000 0.0000 234.6529 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.17 0.00 0.00 -0.05 0.00 0.00 -0.27 2 1 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 -0.27 3 1 0.00 0.00 0.05 0.00 0.00 0.17 0.00 0.00 -0.27 4 7 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.06 5 7 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.06 6 7 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.06 7 5 0.00 0.00 0.16 0.00 0.00 0.04 0.00 0.00 -0.10 8 1 0.00 0.00 -0.75 0.00 0.00 -0.20 0.00 0.00 0.50 9 5 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 -0.10 10 1 0.00 0.00 0.55 0.00 0.00 -0.55 0.00 0.00 0.50 11 5 0.00 0.00 -0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 12 1 0.00 0.00 0.20 0.00 0.00 0.75 0.00 0.00 0.50 13 14 15 ?A ?A ?A Frequencies -- 945.0117 945.0781 945.0833 Red. masses -- 5.7067 1.6522 1.6521 Frc consts -- 3.0027 0.8695 0.8694 IR Inten -- 0.0000 0.0031 0.0033 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.18 0.26 0.00 0.04 -0.12 0.00 2 1 0.02 -0.01 0.00 -0.17 0.16 0.00 -0.06 0.24 0.00 3 1 0.01 -0.01 0.00 0.09 -0.09 0.00 -0.32 -0.03 0.00 4 7 0.00 0.01 0.00 0.01 -0.09 0.00 -0.05 -0.02 0.00 5 7 -0.01 -0.01 0.00 -0.07 0.00 0.00 0.04 0.06 0.00 6 7 0.00 0.00 0.00 0.04 0.03 0.00 0.07 -0.05 0.00 7 5 0.33 -0.20 0.00 0.09 0.07 0.00 0.10 -0.09 0.00 8 1 0.34 -0.23 0.00 0.37 0.57 0.00 0.03 -0.22 0.00 9 5 -0.34 -0.20 0.00 -0.12 0.02 0.00 0.04 0.11 0.00 10 1 -0.34 -0.25 0.00 -0.34 0.37 0.00 -0.17 0.48 0.00 11 5 0.00 0.40 0.00 0.03 -0.12 0.00 -0.11 -0.03 0.00 12 1 0.02 0.43 0.00 0.19 -0.13 0.00 -0.68 -0.03 0.00 16 17 18 A2' E' E' Frequencies -- 1052.7730 1080.7050 1080.7109 Red. masses -- 1.0303 1.2562 1.2562 Frc consts -- 0.6728 0.8644 0.8644 IR Inten -- 0.0000 0.1999 0.2002 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.26 0.00 0.05 0.16 0.00 0.31 0.51 0.00 2 1 0.15 -0.26 0.00 0.20 -0.39 0.00 -0.24 0.36 0.00 3 1 -0.30 0.00 0.00 0.59 0.01 0.00 0.16 -0.03 0.00 4 7 -0.02 0.00 0.00 0.09 0.01 0.00 0.02 -0.03 0.00 5 7 0.01 -0.02 0.00 0.01 -0.07 0.00 -0.05 0.05 0.00 6 7 0.01 0.02 0.00 -0.02 0.04 0.00 0.05 0.07 0.00 7 5 0.00 -0.01 0.00 -0.05 0.02 0.00 0.00 -0.03 0.00 8 1 0.25 0.43 0.00 -0.11 -0.09 0.00 -0.24 -0.44 0.00 9 5 0.00 0.01 0.00 -0.04 0.00 0.00 -0.02 -0.03 0.00 10 1 0.25 -0.43 0.00 -0.22 0.30 0.00 0.15 -0.34 0.00 11 5 0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.05 0.00 12 1 -0.49 0.00 0.00 -0.50 0.01 0.00 -0.13 -0.05 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.7339 1313.5274 1400.2725 Red. masses -- 4.3072 1.4729 1.9422 Frc consts -- 3.9382 1.4973 2.2437 IR Inten -- 0.0000 0.0000 9.9463 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 -0.15 -0.09 0.00 2 1 -0.19 0.33 0.00 -0.26 0.44 0.00 -0.27 0.34 0.00 3 1 0.38 0.00 0.00 0.51 0.00 0.00 -0.59 0.02 0.00 4 7 0.15 0.00 0.00 -0.11 0.00 0.00 0.07 0.02 0.00 5 7 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.02 -0.07 0.00 6 7 -0.07 -0.13 0.00 0.05 0.09 0.00 -0.06 0.06 0.00 7 5 -0.14 -0.25 0.00 0.01 0.01 0.00 -0.04 0.08 0.00 8 1 0.14 0.25 0.00 0.12 0.21 0.00 -0.15 -0.05 0.00 9 5 -0.14 0.25 0.00 0.01 -0.01 0.00 0.02 -0.15 0.00 10 1 0.14 -0.25 0.00 0.12 -0.21 0.00 -0.23 0.25 0.00 11 5 0.29 0.00 0.00 -0.01 0.00 0.00 0.19 0.02 0.00 12 1 -0.29 0.00 0.00 -0.25 0.00 0.00 -0.45 0.03 0.00 22 23 24 E' E' E' Frequencies -- 1400.2899 1492.1744 1492.1758 Red. masses -- 1.9422 4.2620 4.2618 Frc consts -- 2.2437 5.5912 5.5909 IR Inten -- 9.9330 495.2687 495.3018 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 -0.52 0.00 -0.31 -0.49 0.00 0.00 -0.18 0.00 2 1 0.16 -0.41 0.00 0.27 -0.34 0.00 -0.16 0.40 0.00 3 1 -0.16 -0.09 0.00 -0.16 0.09 0.00 -0.58 -0.02 0.00 4 7 0.02 -0.08 0.00 0.07 0.09 0.00 0.27 -0.02 0.00 5 7 -0.08 0.02 0.00 -0.04 0.21 0.00 0.16 -0.14 0.00 6 7 0.05 0.05 0.00 0.12 0.25 0.00 0.12 0.02 0.00 7 5 0.11 0.16 0.00 -0.09 -0.25 0.00 -0.18 0.02 0.00 8 1 -0.20 -0.40 0.00 0.17 0.19 0.00 -0.13 0.15 0.00 9 5 -0.12 0.10 0.00 -0.01 -0.22 0.00 -0.20 0.10 0.00 10 1 0.10 -0.32 0.00 -0.21 0.09 0.00 -0.03 -0.23 0.00 11 5 0.05 -0.07 0.00 -0.07 -0.17 0.00 -0.26 0.04 0.00 12 1 -0.12 -0.10 0.00 0.07 -0.19 0.00 0.24 0.05 0.00 25 26 27 E' E' A1' Frequencies -- 2637.1756 2637.1775 2647.1390 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5019 4.5019 4.5453 IR Inten -- 284.3971 284.3301 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 2 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 3 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 5 -0.06 0.04 0.00 -0.02 0.01 0.00 0.05 -0.03 0.00 8 1 0.68 -0.39 0.00 0.18 -0.10 0.00 -0.50 0.29 0.00 9 5 -0.05 -0.03 0.00 0.05 0.03 0.00 -0.05 -0.03 0.00 10 1 0.50 0.29 0.00 -0.50 -0.29 0.00 0.50 0.29 0.00 11 5 0.00 0.02 0.00 0.00 0.08 0.00 0.00 0.06 0.00 12 1 0.00 -0.21 0.00 0.00 -0.78 0.00 0.00 -0.57 0.00 28 29 30 A1' E' E' Frequencies -- 3642.7931 3644.6059 3644.6070 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4191 8.4221 8.4221 IR Inten -- 0.0000 40.1384 40.1271 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 -0.29 0.00 0.68 -0.39 0.00 -0.18 0.10 0.00 2 1 -0.50 -0.29 0.00 0.50 0.29 0.00 0.50 0.29 0.00 3 1 0.00 0.58 0.00 0.00 -0.21 0.00 0.00 0.79 0.00 4 7 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 5 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 6 7 -0.04 0.02 0.00 -0.05 0.03 0.00 0.01 -0.01 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 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 7 and mass 14.00307 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 5 and mass 11.00931 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 -- 342.56088 342.56088 685.12176 X 0.10601 0.99436 0.00000 Y 0.99436 -0.10601 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): 5.26838 5.26838 2.63419 Zero-point vibrational energy 245742.3 (Joules/Mol) 58.73383 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.17 416.18 581.12 755.07 755.07 (Kelvin) 1018.30 1018.36 1051.43 1243.57 1336.35 1336.35 1348.97 1359.66 1359.75 1359.76 1514.70 1554.89 1554.90 1792.33 1889.87 2014.68 2014.70 2146.90 2146.91 3794.30 3794.31 3808.64 5241.16 5243.77 5243.77 Zero-point correction= 0.093598 (Hartree/Particle) Thermal correction to Energy= 0.098812 Thermal correction to Enthalpy= 0.099756 Thermal correction to Gibbs Free Energy= 0.067162 Sum of electronic and zero-point Energies= -242.590983 Sum of electronic and thermal Energies= -242.585769 Sum of electronic and thermal Enthalpies= -242.584825 Sum of electronic and thermal Free Energies= -242.617419 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.006 20.454 68.601 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.228 14.492 7.179 Vibration 1 0.686 1.694 1.478 Vibration 2 0.686 1.694 1.478 Vibration 3 0.769 1.462 0.948 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.128167D-30 -30.892224 -71.131975 Total V=0 0.144517D+13 12.159917 27.999245 Vib (Bot) 0.263998D-42 -42.578400 -98.040389 Vib (Bot) 1 0.661389D+00 -0.179543 -0.413414 Vib (Bot) 2 0.661384D+00 -0.179546 -0.413421 Vib (Bot) 3 0.440026D+00 -0.356522 -0.820922 Vib (Bot) 4 0.306217D+00 -0.513971 -1.183461 Vib (Bot) 5 0.306216D+00 -0.513972 -1.183464 Vib (V=0) 0.297675D+01 0.473742 1.090831 Vib (V=0) 1 0.132912D+01 0.123563 0.284515 Vib (V=0) 2 0.132911D+01 0.123562 0.284512 Vib (V=0) 3 0.116605D+01 0.066717 0.153622 Vib (V=0) 4 0.108632D+01 0.035957 0.082794 Vib (V=0) 5 0.108632D+01 0.035957 0.082794 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169167D+05 4.228317 9.736059 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000032031 -0.000018493 0.000000000 2 1 0.000032031 -0.000018493 0.000000000 3 1 0.000000000 0.000036986 0.000000000 4 7 0.000000000 -0.000391363 0.000000000 5 7 -0.000338931 0.000195682 0.000000000 6 7 0.000338931 0.000195682 0.000000000 7 5 0.000371463 0.000214465 0.000000000 8 1 -0.000123229 -0.000071146 0.000000000 9 5 -0.000371463 0.000214465 0.000000000 10 1 0.000123229 -0.000071146 0.000000000 11 5 0.000000000 -0.000428929 0.000000000 12 1 0.000000000 0.000142292 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428929 RMS 0.000172907 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 --- 0.00861 0.00861 0.01379 0.02638 0.03937 Eigenvalues --- 0.03937 0.04353 0.04697 0.04697 0.05456 Eigenvalues --- 0.05456 0.08132 0.08132 0.13835 0.16562 Eigenvalues --- 0.16562 0.17009 0.17465 0.22365 0.32830 Eigenvalues --- 0.32830 0.59983 0.59984 0.71423 0.74245 Eigenvalues --- 0.99734 0.99735 1.15220 1.15220 1.15447 Angle between quadratic step and forces= 39.47 degrees. ClnCor: largest displacement from symmetrization is 2.53D-08 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 12. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.95969 -0.00003 0.00000 0.00061 0.00061 -3.95908 Y1 -2.28613 -0.00002 0.00000 0.00035 0.00035 -2.28577 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.95969 0.00003 0.00000 -0.00061 -0.00061 3.95908 Y2 -2.28613 -0.00002 0.00000 0.00035 0.00035 -2.28577 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 4.57225 0.00004 0.00000 -0.00070 -0.00070 4.57155 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 2.66435 -0.00039 0.00000 -0.00085 -0.00085 2.66349 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 2.30739 -0.00034 0.00000 -0.00074 -0.00074 2.30665 Y5 -1.33217 0.00020 0.00000 0.00043 0.00043 -1.33175 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -2.30739 0.00034 0.00000 0.00074 0.00074 -2.30665 Y6 -1.33217 0.00020 0.00000 0.00043 0.00043 -1.33175 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 2.37365 0.00037 0.00000 0.00064 0.00064 2.37429 Y7 1.37043 0.00021 0.00000 0.00037 0.00037 1.37080 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 4.33014 -0.00012 0.00000 0.00006 0.00006 4.33021 Y8 2.50001 -0.00007 0.00000 0.00004 0.00004 2.50005 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -2.37365 -0.00037 0.00000 -0.00064 -0.00064 -2.37429 Y9 1.37043 0.00021 0.00000 0.00037 0.00037 1.37080 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -4.33014 0.00012 0.00000 -0.00006 -0.00006 -4.33021 Y10 2.50001 -0.00007 0.00000 0.00004 0.00004 2.50005 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 -2.74085 -0.00043 0.00000 -0.00074 -0.00074 -2.74160 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 -5.00002 0.00014 0.00000 -0.00007 -0.00007 -5.00009 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.000853 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-9.252942D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-134|Freq|RB3LYP|6-31G(d,p)|B3H6N3|SW1816|04 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |borazine_freq_sw1816||0,1|H,-2.0953752603,-1.2097654694,0.|H,2.095375 2603,-1.2097654694,0.|H,0.,2.4195309424,0.|N,0.,1.40991076,0.|N,1.2210 185342,-0.7049553782,0.|N,-1.2210185342,-0.7049553782,0.|B,1.256080703 7,0.7251985336,0.|H,2.2914122111,1.3229474581,0.|B,-1.2560807037,0.725 1985336,0.|H,-2.2914122111,1.3229474581,0.|B,0.,-1.4503970636,0.|H,0., -2.6458949126,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.6845811 |RMSD=5.102e-009|RMSF=1.729e-004|ZeroPoint=0.0935983|Thermal=0.0988121 |Dipole=0.,0.,0.|DipoleDeriv=0.1415967,-0.0234678,0.,-0.023424,0.16866 79,0.,0.,0.,0.2575045,0.1415967,0.0234678,0.,0.023424,0.1686679,0.,0., 0.,0.2575045,0.1822087,-0.0000106,0.,0.0000113,0.128065,0.,0.,0.,0.257 5205,-1.3279176,0.,0.,0.,-0.6497628,0.,0.,0.,-0.4851043,-0.819272,-0.2 936341,0.,-0.2936286,-1.1582985,0.,0.,0.,-0.4850775,-0.819272,0.293634 1,0.,0.2936286,-1.1582985,0.,0.,0.,-0.4850775,1.0321091,-0.0850159,0., -0.0850184,1.1301495,0.,0.,0.,0.3525696,-0.3059114,-0.1010839,0.,-0.10 10876,-0.1890944,0.,0.,0.,-0.1250048,1.0321091,0.0850159,0.,0.0850184, 1.1301495,0.,0.,0.,0.3525696,-0.3059114,0.1010839,0.,0.1010876,-0.1890 944,0.,0.,0.,-0.1250048,1.1792999,0.0000286,0.,0.0000273,0.9829655,0., 0.,0.,0.3525435,-0.130744,-0.0000193,0.,-0.0000211,-0.364253,0.,0.,0., -0.1249958|Polar=62.4462234,0.,62.4445263,0.,0.,27.6367779|PG=D03H [3C 2(H1B1.N1H1)]|NImag=0||0.36877592,0.18102916,0.15974320,0.,0.,0.018472 31,-0.00077109,0.00087147,0.,0.36877592,-0.00087147,0.00041536,0.,-0.1 8102916,0.15974320,0.,0.,0.00128002,0.,0.,0.01847231,0.00011885,-0.001 38501,0.,0.00011876,0.00138492,0.,0.05522553,0.00035784,-0.00047444,0. ,-0.00035785,-0.00047421,0.,-0.00000076,0.47329359,0.,0.,0.00127893,0. ,0.,0.00127784,0.,0.,0.01847231,0.00222983,0.00115256,0.,0.00222983,-0 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3,-0.00019568,0.,-0.00033893,-0.00019568,0.,-0.00037146,-0.00021446,0. ,0.00012323,0.00007115,0.,0.00037146,-0.00021446,0.,-0.00012323,0.0000 7115,0.,0.,0.00042893,0.,0.,-0.00014229,0.|||@ ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 11 minutes 19.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 04 17:02:06 2018.