Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5352. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ms6216\2nd year inorganic comp lab\Borazine\MS6216_Bor azine_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; -------------------- MS6216_Borazine_freq -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.09539 -1.20978 0. H -2.09539 -1.20978 0. H 0. 2.41955 0. N 0. 1.40991 0. N 1.22101 -0.70495 0. N -1.22101 -0.70495 0. B 1.25609 0.72521 0. H 2.29141 1.32295 0. B -1.25609 0.72521 0. H -2.29141 1.32295 0. B 0. -1.45041 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 2.095391 -1.209775 0.000000 2 1 0 -2.095391 -1.209775 0.000000 3 1 0 0.000000 2.419549 0.000000 4 7 0 0.000000 1.409905 0.000000 5 7 0 1.221013 -0.704952 0.000000 6 7 0 -1.221013 -0.704952 0.000000 7 5 0 1.256093 0.725206 0.000000 8 1 0 2.291410 1.322946 0.000000 9 5 0 -1.256093 0.725206 0.000000 10 1 0 -2.291410 1.322946 0.000000 11 5 0 0.000000 -1.450412 0.000000 12 1 0 0.000000 -2.645892 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.190782 0.000000 3 H 4.190782 4.190782 0.000000 4 N 3.354607 3.354607 1.009644 0.000000 5 N 1.009645 3.354606 3.354606 2.442026 0.000000 6 N 3.354606 1.009645 3.354606 2.442026 2.442026 7 B 2.109164 3.869961 2.109163 1.430588 1.430588 8 H 2.540295 5.065442 2.540295 2.293059 2.293059 9 B 3.869961 2.109164 2.109163 1.430588 2.860316 10 H 5.065442 2.540295 2.540295 2.293059 4.055797 11 B 2.109163 2.109163 3.869961 2.860317 1.430588 12 H 2.540294 2.540294 5.065441 4.055797 2.293059 6 7 8 9 10 6 N 0.000000 7 B 2.860316 0.000000 8 H 4.055797 1.195481 0.000000 9 B 1.430588 2.512186 3.597509 0.000000 10 H 2.293059 3.597509 4.582820 1.195481 0.000000 11 B 1.430588 2.512187 3.597509 2.512187 3.597509 12 H 2.293059 3.597509 4.582820 3.597509 4.582820 11 12 11 B 0.000000 12 H 1.195480 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 2.095391 -1.209775 0.000000 2 1 0 -2.095391 -1.209775 0.000000 3 1 0 0.000000 2.419549 0.000000 4 7 0 0.000000 1.409905 0.000000 5 7 0 1.221013 -0.704952 0.000000 6 7 0 -1.221013 -0.704952 0.000000 7 5 0 1.256093 0.725206 0.000000 8 1 0 2.291410 1.322946 0.000000 9 5 0 -1.256093 0.725206 0.000000 10 1 0 -2.291410 1.322946 0.000000 11 5 0 0.000000 -1.450411 0.000000 12 1 0 0.000000 -2.645892 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2683562 5.2683562 2.6341781 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 197.7410552855 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) = -242.684581123 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= 5.92D+00 6.55D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 6.05D-01 1.38D-01. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 1.59D-02 1.81D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 1.67D-04 2.32D-03. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 7.43D-07 1.28D-04. 9 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.33D-09 8.29D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 2.42D-12 3.05D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 6.67D-09 XBig12= 6.69D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 103 with 15 vectors. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31552 -14.31552 -14.31552 -6.74685 -6.74684 Alpha occ. eigenvalues -- -6.74684 -0.88858 -0.83524 -0.83524 -0.55148 Alpha occ. eigenvalues -- -0.52453 -0.52453 -0.43422 -0.43422 -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 0.08942 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 -- 0.42111 0.45519 0.45519 0.47909 0.47909 Alpha virt. eigenvalues -- 0.50095 0.55317 0.55317 0.63685 0.67009 Alpha virt. eigenvalues -- 0.76389 0.76389 0.79009 0.79009 0.83796 Alpha virt. eigenvalues -- 0.83796 0.87422 0.88043 0.88491 0.88907 Alpha virt. eigenvalues -- 0.88907 1.02087 1.07177 1.07177 1.09345 Alpha virt. eigenvalues -- 1.11142 1.12860 1.20987 1.20987 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30820 1.30820 1.31021 1.42159 Alpha virt. eigenvalues -- 1.42159 1.49833 1.66258 1.74472 1.74472 Alpha virt. eigenvalues -- 1.80280 1.80280 1.84822 1.84822 1.91413 Alpha virt. eigenvalues -- 1.93267 1.93267 1.98916 2.14863 2.14863 Alpha virt. eigenvalues -- 2.29930 2.32478 2.33069 2.33069 2.34691 Alpha virt. eigenvalues -- 2.34691 2.35686 2.37696 2.37696 2.44110 Alpha virt. eigenvalues -- 2.47267 2.49558 2.49558 2.59830 2.59830 Alpha virt. eigenvalues -- 2.71125 2.71125 2.73526 2.89994 2.89994 Alpha virt. eigenvalues -- 2.90098 3.11382 3.14757 3.14757 3.15190 Alpha virt. eigenvalues -- 3.44153 3.44153 3.56627 3.62919 3.62919 Alpha virt. eigenvalues -- 4.02061 4.16655 4.16655 4.31228 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 -6.74684 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 0.21113 97 2S 0.14975 0.26876 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 0.05223 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 0.21113 117 2S 0.14975 0.26876 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 0.52086 2 2S 0.20134 3 3PX 0.01221 4 3PY 0.00807 5 3PZ 0.00700 6 2 H 1S 0.52086 7 2S 0.20134 8 3PX 0.01221 9 3PY 0.00807 10 3PZ 0.00700 11 3 H 1S 0.52086 12 2S 0.20134 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 0.80678 20 2PZ 0.86385 21 3S 0.79850 22 3PX 0.33537 23 3PY 0.34992 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 0.82697 34 2PY 0.86734 35 2PZ 0.86385 36 3S 0.79850 37 3PX 0.34628 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 0.82697 49 2PY 0.86734 50 2PZ 0.86385 51 3S 0.79850 52 3PX 0.34628 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 0.61139 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 0.52861 77 2S 0.55222 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 0.61139 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 0.52861 97 2S 0.55222 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 0.64580 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 0.52861 117 2S 0.55222 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 0.455049 -0.000107 -0.000107 0.002234 0.356282 0.002234 2 H -0.000107 0.455049 -0.000107 0.002234 0.002234 0.356282 3 H -0.000107 -0.000107 0.455049 0.356282 0.002234 0.002234 4 N 0.002234 0.002234 0.356282 6.334807 -0.026493 -0.026493 5 N 0.356282 0.002234 0.002234 -0.026493 6.334807 -0.026493 6 N 0.002234 0.356282 0.002234 -0.026493 -0.026493 6.334807 7 B -0.030030 0.000832 -0.030030 0.460146 0.460146 -0.017061 8 H -0.003440 0.000008 -0.003440 -0.037370 -0.037370 -0.000060 9 B 0.000832 -0.030030 -0.030030 0.460146 -0.017061 0.460146 10 H 0.000008 -0.003440 -0.003440 -0.037370 -0.000060 -0.037370 11 B -0.030030 -0.030030 0.000832 -0.017061 0.460146 0.460146 12 H -0.003440 -0.003440 0.000008 -0.000060 -0.037370 -0.037370 7 8 9 10 11 12 1 H -0.030030 -0.003440 0.000832 0.000008 -0.030030 -0.003440 2 H 0.000832 0.000008 -0.030030 -0.003440 -0.030030 -0.003440 3 H -0.030030 -0.003440 -0.030030 -0.003440 0.000832 0.000008 4 N 0.460146 -0.037370 0.460146 -0.037370 -0.017061 -0.000060 5 N 0.460146 -0.037370 -0.017061 -0.000060 0.460146 -0.037370 6 N -0.017061 -0.000060 0.460146 -0.037370 0.460146 -0.037370 7 B 3.477705 0.383105 -0.009010 0.002913 -0.009010 0.002913 8 H 0.383105 0.779838 0.002913 -0.000098 0.002913 -0.000098 9 B -0.009010 0.002913 3.477705 0.383105 -0.009010 0.002913 10 H 0.002913 -0.000098 0.383105 0.779838 0.002913 -0.000098 11 B -0.009010 0.002913 -0.009010 0.002913 3.477705 0.383105 12 H 0.002913 -0.000098 0.002913 -0.000098 0.383105 0.779838 Mulliken charges: 1 1 H 0.250517 2 H 0.250517 3 H 0.250517 4 N -0.471002 5 N -0.471002 6 N -0.471002 7 B 0.307383 8 H -0.086897 9 B 0.307383 10 H -0.086897 11 B 0.307383 12 H -0.086897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N -0.220485 5 N -0.220485 6 N -0.220485 7 B 0.220485 9 B 0.220485 11 B 0.220485 APT charges: 1 1 H 0.189244 2 H 0.189244 3 H 0.189252 4 N -0.820914 5 N -0.820868 6 N -0.820868 7 B 0.838267 8 H -0.206663 9 B 0.838267 10 H -0.206663 11 B 0.838261 12 H -0.206657 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 4 N -0.631661 5 N -0.631624 6 N -0.631624 7 B 0.631604 9 B 0.631604 11 B 0.631603 Electronic spatial extent (au): = 476.2955 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= -33.2514 YY= -33.2514 ZZ= -36.8216 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1900 YY= 1.1900 ZZ= -2.3801 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.4242 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.4242 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.9057 YYYY= -303.9057 ZZZZ= -36.6046 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.3019 XXZZ= -61.7630 YYZZ= -61.7630 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977410552855D+02 E-N=-9.594819164280D+02 KE= 2.403791475768D+02 Symmetry A1 KE= 1.512544161480D+02 Symmetry A2 KE= 2.951012507373D+00 Symmetry B1 KE= 8.093639151612D+01 Symmetry B2 KE= 5.237327405342D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315523 21.954825 2 (E')--O -14.315523 21.954825 3 (A1')--O -14.315520 21.954760 4 (A1')--O -6.746853 10.796670 5 (E')--O -6.746845 10.794932 6 (E')--O -6.746845 10.794932 7 (A1')--O -0.888580 1.825100 8 (E')--O -0.835236 1.979303 9 (E')--O -0.835236 1.979303 10 (A1')--O -0.551482 1.276753 11 (E')--O -0.524526 1.473264 12 (E')--O -0.524526 1.473264 13 (E')--O -0.434219 1.481643 14 (E')--O -0.434219 1.481643 15 (A2')--O -0.432057 1.596654 16 (A1')--O -0.386323 0.902384 17 (A2")--O -0.361371 1.143157 18 (E')--O -0.319782 1.187575 19 (E')--O -0.319782 1.187575 20 (E")--O -0.275998 1.475506 21 (E")--O -0.275998 1.475506 22 (E")--V 0.024236 1.052962 23 (E")--V 0.024236 1.052962 24 (A1')--V 0.089424 1.040054 25 (E')--V 0.118227 1.085613 26 (E')--V 0.118227 1.085613 27 (A2")--V 0.124946 1.392860 28 (A1')--V 0.169001 1.092177 29 (E')--V 0.196429 1.111344 30 (E')--V 0.196429 1.111344 31 (A2')--V 0.242636 0.752497 32 (E')--V 0.271896 1.069690 33 (E')--V 0.271896 1.069690 34 (A1')--V 0.286930 1.027987 35 (E')--V 0.345372 1.608562 36 (E')--V 0.345372 1.608562 37 (A2")--V 0.421105 1.588725 38 (E')--V 0.455191 1.253730 39 (E')--V 0.455191 1.253730 40 (E")--V 0.479092 1.516981 41 (E")--V 0.479092 1.516981 42 (A1')--V 0.500948 1.392844 43 (E')--V 0.553166 2.134290 44 (E')--V 0.553166 2.134290 45 (A1')--V 0.636855 3.005903 46 (A2')--V 0.670094 2.914007 47 (E')--V 0.763890 2.071985 48 (E')--V 0.763890 2.071985 49 (E")--V 0.790095 2.857621 50 (E")--V 0.790095 2.857621 51 (E')--V 0.837963 2.552561 52 (E')--V 0.837963 2.552561 53 (A1')--V 0.874221 1.937913 54 (A2")--V 0.880428 2.876487 55 (A1')--V 0.884914 2.836131 56 (E')--V 0.889069 2.602407 57 (E')--V 0.889069 2.602407 58 (A2')--V 1.020870 2.262257 59 (E')--V 1.071766 2.406031 60 (E')--V 1.071766 2.406031 61 (A1")--V 1.093448 2.039244 62 (A1')--V 1.111424 2.632651 63 (A2")--V 1.128601 2.031914 64 (E")--V 1.209871 2.101338 65 (E")--V 1.209871 2.101338 66 (E')--V 1.247119 2.313567 67 (E')--V 1.247119 2.313567 68 (E")--V 1.308200 2.291239 69 (E")--V 1.308200 2.291239 70 (A1')--V 1.310206 2.176230 71 (E')--V 1.421595 2.745994 72 (E')--V 1.421595 2.745994 73 (A1')--V 1.498328 2.514196 74 (A2')--V 1.662585 3.324700 75 (E')--V 1.744715 3.157839 76 (E')--V 1.744715 3.157839 77 (E')--V 1.802800 3.023963 78 (E')--V 1.802800 3.023963 79 (E")--V 1.848216 2.818497 80 (E")--V 1.848216 2.818497 81 (A2")--V 1.914134 2.886745 82 (E')--V 1.932671 3.311285 83 (E')--V 1.932671 3.311285 84 (A1')--V 1.989159 3.271091 85 (E")--V 2.148625 3.311099 86 (E")--V 2.148625 3.311099 87 (A2')--V 2.299304 3.602921 88 (A2")--V 2.324783 3.123536 89 (E')--V 2.330692 3.547586 90 (E')--V 2.330692 3.547586 91 (E")--V 2.346914 3.140546 92 (E")--V 2.346914 3.140546 93 (A1')--V 2.356858 3.796672 94 (E')--V 2.376955 3.712604 95 (E')--V 2.376955 3.712604 96 (A2')--V 2.441100 3.420368 97 (A1")--V 2.472671 3.627631 98 (E')--V 2.495585 3.782820 99 (E')--V 2.495585 3.782820 100 (E")--V 2.598297 3.553972 101 (E")--V 2.598297 3.553972 102 (E')--V 2.711247 4.140688 103 (E')--V 2.711247 4.140688 104 (A2")--V 2.735263 3.729495 105 (E')--V 2.899941 4.500217 106 (E')--V 2.899941 4.500217 107 (A1')--V 2.900976 4.662188 108 (A2')--V 3.113816 4.565056 109 (E')--V 3.147574 4.607036 110 (E')--V 3.147574 4.607036 111 (A1')--V 3.151896 5.004632 112 (E')--V 3.441528 5.693424 113 (E')--V 3.441528 5.693424 114 (A1')--V 3.566267 6.696227 115 (E')--V 3.629187 7.639373 116 (E')--V 3.629187 7.639373 117 (A1')--V 4.020611 7.866709 118 (E')--V 4.166552 9.794704 119 (E')--V 4.166552 9.794704 120 (A1')--V 4.312282 8.872736 Total kinetic energy from orbitals= 2.403791475768D+02 Exact polarizability: 62.447 0.000 62.445 0.000 0.000 27.637 Approx polarizability: 84.817 0.000 84.817 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: MS6216_Borazine_freq 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 0.16540 2 H 1 S Ryd( 2S) 0.00101 0.62877 3 H 1 px Ryd( 2p) 0.00049 2.94729 4 H 1 py Ryd( 2p) 0.00040 2.65605 5 H 1 pz Ryd( 2p) 0.00039 2.26812 6 H 2 S Val( 1S) 0.56560 0.16540 7 H 2 S Ryd( 2S) 0.00101 0.62877 8 H 2 px Ryd( 2p) 0.00049 2.94729 9 H 2 py Ryd( 2p) 0.00040 2.65605 10 H 2 pz Ryd( 2p) 0.00039 2.26812 11 H 3 S Val( 1S) 0.56560 0.16540 12 H 3 S Ryd( 2S) 0.00101 0.62877 13 H 3 px Ryd( 2p) 0.00035 2.51043 14 H 3 py Ryd( 2p) 0.00053 3.09291 15 H 3 pz Ryd( 2p) 0.00039 2.26812 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 1.59141 19 N 4 S Ryd( 4S) 0.00002 3.78900 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 -0.22319 25 N 4 pz Ryd( 3p) 0.00005 0.82004 26 N 4 dxy Ryd( 3d) 0.00014 2.54190 27 N 4 dxz Ryd( 3d) 0.00004 1.98316 28 N 4 dyz Ryd( 3d) 0.00007 1.94415 29 N 4 dx2y2 Ryd( 3d) 0.00039 2.73117 30 N 4 dz2 Ryd( 3d) 0.00040 2.36142 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 1.59141 34 N 5 S Ryd( 4S) 0.00002 3.78900 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) 1.57291 -0.26715 38 N 5 py Ryd( 3p) 0.00130 1.18597 39 N 5 pz Val( 2p) 1.62707 -0.22319 40 N 5 pz Ryd( 3p) 0.00005 0.82004 41 N 5 dxy Ryd( 3d) 0.00033 2.68385 42 N 5 dxz Ryd( 3d) 0.00006 1.95390 43 N 5 dyz Ryd( 3d) 0.00005 1.97341 44 N 5 dx2y2 Ryd( 3d) 0.00021 2.58922 45 N 5 dz2 Ryd( 3d) 0.00040 2.36142 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 1.59141 49 N 6 S Ryd( 4S) 0.00002 3.78900 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) 1.57291 -0.26715 53 N 6 py Ryd( 3p) 0.00130 1.18597 54 N 6 pz Val( 2p) 1.62707 -0.22319 55 N 6 pz Ryd( 3p) 0.00005 0.82004 56 N 6 dxy Ryd( 3d) 0.00033 2.68385 57 N 6 dxz Ryd( 3d) 0.00006 1.95390 58 N 6 dyz Ryd( 3d) 0.00005 1.97341 59 N 6 dx2y2 Ryd( 3d) 0.00021 2.58922 60 N 6 dz2 Ryd( 3d) 0.00040 2.36142 61 B 7 S Cor( 1S) 1.99917 -6.65190 62 B 7 S Val( 2S) 0.62929 0.06990 63 B 7 S Ryd( 3S) 0.00092 0.77068 64 B 7 S Ryd( 4S) 0.00018 3.14012 65 B 7 px Val( 2p) 0.68987 0.19733 66 B 7 px Ryd( 3p) 0.00366 0.57888 67 B 7 py Val( 2p) 0.54933 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 1.52565 73 B 7 dyz Ryd( 3d) 0.00102 1.56182 74 B 7 dx2y2 Ryd( 3d) 0.00177 2.08635 75 B 7 dz2 Ryd( 3d) 0.00050 1.90417 76 H 8 S Val( 1S) 1.07588 0.00981 77 H 8 S Ryd( 2S) 0.00025 0.73761 78 H 8 px Ryd( 2p) 0.00031 2.82173 79 H 8 py Ryd( 2p) 0.00011 2.54011 80 H 8 pz Ryd( 2p) 0.00001 2.22580 81 B 9 S Cor( 1S) 1.99917 -6.65190 82 B 9 S Val( 2S) 0.62929 0.06990 83 B 9 S Ryd( 3S) 0.00092 0.77068 84 B 9 S Ryd( 4S) 0.00018 3.14012 85 B 9 px Val( 2p) 0.68987 0.19733 86 B 9 px Ryd( 3p) 0.00366 0.57888 87 B 9 py Val( 2p) 0.54933 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 1.52565 93 B 9 dyz Ryd( 3d) 0.00102 1.56182 94 B 9 dx2y2 Ryd( 3d) 0.00177 2.08635 95 B 9 dz2 Ryd( 3d) 0.00050 1.90417 96 H 10 S Val( 1S) 1.07588 0.00981 97 H 10 S Ryd( 2S) 0.00025 0.73761 98 H 10 px Ryd( 2p) 0.00031 2.82173 99 H 10 py Ryd( 2p) 0.00011 2.54011 100 H 10 pz Ryd( 2p) 0.00001 2.22580 101 B 11 S Cor( 1S) 1.99917 -6.65190 102 B 11 S Val( 2S) 0.62929 0.06990 103 B 11 S Ryd( 3S) 0.00092 0.77068 104 B 11 S Ryd( 4S) 0.00018 3.14012 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) 0.76013 0.19919 108 B 11 py Ryd( 3p) 0.00326 0.62209 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 1.57991 113 B 11 dyz Ryd( 3d) 0.00057 1.50756 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 0.00981 117 H 12 S Ryd( 2S) 0.00025 0.73761 118 H 12 px Ryd( 2p) 0.00001 2.39930 119 H 12 py Ryd( 2p) 0.00042 2.96254 120 H 12 pz Ryd( 2p) 0.00001 2.22580 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 -1.10252 1.99943 6.09831 0.00478 8.10252 N 5 -1.10252 1.99943 6.09831 0.00478 8.10252 N 6 -1.10252 1.99943 6.09831 0.00478 8.10252 B 7 0.74697 1.99917 2.23864 0.01522 4.25303 H 8 -0.07657 0.00000 1.07588 0.00069 1.07657 B 9 0.74697 1.99917 2.23864 0.01522 4.25303 H 10 -0.07657 0.00000 1.07588 0.00069 1.07657 B 11 0.74697 1.99917 2.23864 0.01522 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 40.69816 1.30184 6 12 0 3 3 3 0.03 2(2) 1.90 40.69816 1.30184 6 12 0 3 3 3 0.03 3(1) 1.80 41.27959 0.72041 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28380 ( 97.613% of 30) ================== ============================ Total Lewis 41.27959 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67712 ( 1.612% of 42) Rydberg non-Lewis 0.04329 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72041 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98494) BD ( 1) H 1 - N 5 ( 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 5 s( 22.85%)p 3.38( 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 6 ( 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 6 s( 22.85%)p 3.38( 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 3.38( 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. (1.98437) 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( 68.49%)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. (1.98437) 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( 68.49%)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. (1.98437) 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( 68.49%)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. (1.98437) 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( 68.49%)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. (1.98437) 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( 68.49%)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. (1.98437) 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( 68.49%)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%)p64.88( 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%)p64.88( 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%)p64.88( 98.48%) 34. (0.00156) RY*( 1) N 4 s( 0.70%)p99.99( 92.50%)d 9.74( 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( 81.30%)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( 13.17%)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 9.74( 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( 81.30%)p 0.00( 0.12%)d 0.23( 18.57%) 0.0000 -0.0044 0.8810 0.1922 0.0044 0.0300 -0.0026 -0.0173 0.0000 0.0000 -0.3273 0.0000 0.0000 0.1890 -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( 79.58%) 53. (0.00001) RY*(10) N 5 s( 5.19%)p 0.01( 0.03%)d18.27( 94.78%) 54. (0.00156) RY*( 1) N 6 s( 0.70%)p99.99( 92.50%)d 9.74( 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( 81.30%)p 0.00( 0.12%)d 0.23( 18.57%) 0.0000 -0.0044 0.8810 0.1922 -0.0044 -0.0300 -0.0026 -0.0173 0.0000 0.0000 0.3273 0.0000 0.0000 0.1890 -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( 79.58%) 63. (0.00001) RY*(10) N 6 s( 5.19%)p 0.01( 0.03%)d18.27( 94.78%) 64. (0.00333) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0052 0.0135 0.0299 -0.0350 -0.7743 -0.0202 -0.4471 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( 3.02%)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( 63.17%)d 0.58( 36.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.7948 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( 80.11%)d99.99( 19.78%) 0.0000 -0.0052 0.0135 0.0299 0.0350 0.7743 -0.0202 -0.4471 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( 3.02%)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( 63.17%)d 0.58( 36.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.7948 0.0000 0.5345 -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( 80.11%)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( 3.02%)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( 63.17%)d 0.58( 36.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.7948 0.0000 -0.0183 0.6066 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. (0.01233) BD*( 1) H 1 - N 5 ( 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 5 s( 22.85%)p 3.38( 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. (0.01233) BD*( 1) H 2 - N 6 ( 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 6 s( 22.85%)p 3.38( 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. (0.01233) 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 3.38( 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( 68.49%)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( 68.49%)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( 68.49%)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( 68.49%)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( 68.49%)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( 68.49%)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 90.0 331.4 90.0 335.5 4.1 90.0 149.1 2.3 5. BD ( 2) N 4 - B 7 90.0 331.4 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 1) N 4 - B 9 90.0 208.6 90.0 204.5 4.1 90.0 30.9 2.3 7. BD ( 1) N 5 - B 7 90.0 88.6 90.0 84.5 4.1 90.0 270.9 2.3 8. BD ( 1) N 5 - B 11 90.0 211.4 90.0 215.5 4.1 90.0 29.1 2.3 9. BD ( 2) N 5 - B 11 90.0 211.4 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) N 6 - B 9 90.0 91.4 90.0 95.5 4.1 90.0 269.1 2.3 11. BD ( 2) N 6 - B 9 90.0 91.4 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) N 6 - B 11 90.0 328.6 90.0 324.5 4.1 90.0 150.9 2.3 110. BD*( 2) N 4 - B 7 90.0 331.4 0.0 0.0 90.0 0.0 0.0 90.0 114. BD*( 2) N 5 - B 11 90.0 211.4 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) N 6 - B 9 90.0 91.4 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 5 / 64. RY*( 1) B 7 0.90 1.53 0.033 1. BD ( 1) H 1 - N 5 / 92. RY*( 1) B 11 0.90 1.53 0.033 1. BD ( 1) H 1 - N 5 /109. BD*( 1) N 4 - B 7 1.83 1.12 0.040 1. BD ( 1) H 1 - N 5 /112. BD*( 1) N 5 - B 7 1.13 1.12 0.032 1. BD ( 1) H 1 - N 5 /113. BD*( 1) N 5 - B 11 1.13 1.12 0.032 1. BD ( 1) H 1 - N 5 /117. BD*( 1) N 6 - B 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 6 / 78. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 6 / 92. RY*( 1) B 11 0.90 1.53 0.033 2. BD ( 1) H 2 - N 6 /111. BD*( 1) N 4 - B 9 1.83 1.12 0.040 2. BD ( 1) H 2 - N 6 /113. BD*( 1) N 5 - B 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 6 /115. BD*( 1) N 6 - B 9 1.13 1.12 0.032 2. BD ( 1) H 2 - N 6 /117. BD*( 1) N 6 - B 11 1.13 1.12 0.032 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 /106. BD*( 1) H 1 - N 5 1.89 1.18 0.042 4. BD ( 1) N 4 - B 7 /108. BD*( 1) H 3 - N 4 1.64 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 /107. BD*( 1) H 2 - N 6 1.89 1.18 0.042 6. BD ( 1) N 4 - B 9 /108. BD*( 1) H 3 - N 4 1.64 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 /106. BD*( 1) H 1 - N 5 1.64 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 5 1.64 1.18 0.039 8. BD ( 1) N 5 - B 11 /107. BD*( 1) H 2 - N 6 1.89 1.18 0.042 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 / 23. RY*( 2) H 1 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 /107. BD*( 1) H 2 - N 6 1.64 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 / 27. RY*( 2) H 2 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 5 1.89 1.18 0.042 12. BD ( 1) N 6 - B 11 /107. BD*( 1) H 2 - N 6 1.64 1.18 0.039 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 /106. BD*( 1) H 1 - 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 /107. BD*( 1) H 2 - 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 5 0.95 7.14 0.074 21. CR ( 1) B 11 /107. BD*( 1) H 2 - N 6 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 5 1.98494 -0.61505 109(v),117(v),112(g),113(g) 64(v),92(v) 2. BD ( 1) H 2 - N 6 1.98494 -0.61505 111(v),113(v),115(g),117(g) 78(v),92(v) 3. BD ( 1) H 3 - N 4 1.98494 -0.61505 112(v),115(v),109(g),111(g) 64(v),78(v) 4. BD ( 1) N 4 - B 7 1.98437 -0.68877 111(g),106(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 1.98437 -0.68877 109(g),107(v),108(g),118(v) 65(v),112(v) 7. BD ( 1) N 5 - B 7 1.98437 -0.68877 113(g),108(v),106(g),120(v) 93(v),117(v) 8. BD ( 1) N 5 - B 11 1.98437 -0.68877 112(g),107(v),106(g),118(v) 65(v),109(v) 9. BD ( 2) N 5 - B 11 1.82091 -0.27147 110(v),70(v),66(v),23(v) 114(g) 10. BD ( 1) N 6 - B 9 1.98437 -0.68877 117(g),108(v),107(g),120(v) 93(v),113(v) 11. BD ( 2) N 6 - B 9 1.82091 -0.27147 114(v),98(v),94(v),27(v) 116(g) 12. BD ( 1) N 6 - B 11 1.98437 -0.68877 115(g),106(v),107(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 -14.13100 65(v),79(v),109(g),111(g) 17. CR ( 1) N 5 1.99943 -14.13100 65(v),93(v),112(g),113(g) 18. CR ( 1) N 6 1.99943 -14.13100 79(v),93(v),115(g),117(g) 19. CR ( 1) B 7 1.99917 -6.65253 111(v),113(v),106(v),108(v) 20. CR ( 1) B 9 1.99917 -6.65253 109(v),117(v),107(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 0.69893 23. RY*( 2) H 1 0.00039 2.26812 24. RY*( 3) H 1 0.00035 2.51043 25. RY*( 4) H 1 0.00001 3.01249 26. RY*( 1) H 2 0.00102 0.69893 27. RY*( 2) H 2 0.00039 2.26812 28. RY*( 3) H 2 0.00035 2.51043 29. RY*( 4) H 2 0.00001 3.01249 30. RY*( 1) H 3 0.00102 0.69893 31. RY*( 2) H 3 0.00039 2.26812 32. RY*( 3) H 3 0.00035 2.51043 33. RY*( 4) H 3 0.00001 3.01249 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 2.12508 37. RY*( 4) N 4 0.00009 1.25298 38. RY*( 5) N 4 0.00004 1.98312 39. RY*( 6) N 4 0.00003 2.50527 40. RY*( 7) N 4 0.00002 3.43857 41. RY*( 8) N 4 0.00000 1.51115 42. RY*( 9) N 4 0.00001 2.49517 43. RY*( 10) N 4 0.00001 2.22229 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 2.12508 47. RY*( 4) N 5 0.00009 1.25298 48. RY*( 5) N 5 0.00004 1.98312 49. RY*( 6) N 5 0.00003 2.50527 50. RY*( 7) N 5 0.00002 3.44190 51. RY*( 8) N 5 0.00000 1.51115 52. RY*( 9) N 5 0.00001 2.49070 53. RY*( 10) N 5 0.00001 2.22343 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 2.12508 57. RY*( 4) N 6 0.00009 1.25298 58. RY*( 5) N 6 0.00004 1.98312 59. RY*( 6) N 6 0.00003 2.50527 60. RY*( 7) N 6 0.00002 3.44190 61. RY*( 8) N 6 0.00000 1.51115 62. RY*( 9) N 6 0.00001 2.49070 63. RY*( 10) N 6 0.00001 2.22343 64. RY*( 1) B 7 0.00333 0.91871 65. RY*( 2) B 7 0.00273 0.42617 66. RY*( 3) B 7 0.00202 1.57590 67. RY*( 4) B 7 0.00072 0.92319 68. RY*( 5) B 7 0.00042 2.00884 69. RY*( 6) B 7 0.00021 2.77978 70. RY*( 7) B 7 0.00012 0.81119 71. RY*( 8) B 7 0.00000 2.16715 72. RY*( 9) B 7 0.00000 1.14304 73. RY*( 10) B 7 0.00001 1.89094 74. RY*( 1) H 8 0.00025 0.73528 75. RY*( 2) H 8 0.00001 2.82156 76. RY*( 3) H 8 0.00001 2.53993 77. RY*( 4) H 8 0.00001 2.22580 78. RY*( 1) B 9 0.00333 0.91871 79. RY*( 2) B 9 0.00273 0.42617 80. RY*( 3) B 9 0.00202 1.57590 81. RY*( 4) B 9 0.00072 0.92319 82. RY*( 5) B 9 0.00042 2.00884 83. RY*( 6) B 9 0.00021 2.77978 84. RY*( 7) B 9 0.00012 0.81119 85. RY*( 8) B 9 0.00000 2.16715 86. RY*( 9) B 9 0.00000 1.14304 87. RY*( 10) B 9 0.00001 1.89094 88. RY*( 1) H 10 0.00025 0.73528 89. RY*( 2) H 10 0.00001 2.82156 90. RY*( 3) H 10 0.00001 2.53993 91. RY*( 4) H 10 0.00001 2.22580 92. RY*( 1) B 11 0.00333 0.91871 93. RY*( 2) B 11 0.00273 0.42617 94. RY*( 3) B 11 0.00202 1.57590 95. RY*( 4) B 11 0.00072 0.92319 96. RY*( 5) B 11 0.00042 2.00884 97. RY*( 6) B 11 0.00021 2.77978 98. RY*( 7) B 11 0.00012 0.81119 99. RY*( 8) B 11 0.00000 1.14304 100. RY*( 9) B 11 0.00000 2.16952 101. RY*( 10) B 11 0.00001 1.88857 102. RY*( 1) H 12 0.00025 0.73528 103. RY*( 2) H 12 0.00001 2.39930 104. RY*( 3) H 12 0.00001 2.96219 105. RY*( 4) H 12 0.00001 2.22580 106. BD*( 1) H 1 - N 5 0.01233 0.49156 107. BD*( 1) H 2 - N 6 0.01233 0.49156 108. BD*( 1) H 3 - N 4 0.01233 0.49156 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 0.50906 119. BD*( 1) B 9 - H 10 0.00616 0.50906 120. BD*( 1) B 11 - H 12 0.00616 0.50906 ------------------------------- Total Lewis 41.27959 ( 98.2847%) Valence non-Lewis 0.67712 ( 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 --- -11.9016 -11.5544 -7.0458 -0.0106 0.0475 0.0879 Low frequencies --- 289.2476 289.2556 403.9303 Diagonal vibrational polarizability: 7.3716963 7.3707260 14.2418572 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 -- 289.2476 289.2556 403.9303 Red. masses -- 2.9349 2.9350 1.9309 Frc consts -- 0.1447 0.1447 0.1856 IR Inten -- 0.0000 0.0000 24.1291 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.25 0.00 0.00 -0.09 0.00 0.00 -0.17 2 1 0.00 0.00 -0.04 0.00 0.00 0.27 0.00 0.00 -0.17 3 1 0.00 0.00 -0.21 0.00 0.00 -0.17 0.00 0.00 -0.17 4 7 0.00 0.00 -0.19 0.00 0.00 -0.16 0.00 0.00 0.13 5 7 0.00 0.00 0.23 0.00 0.00 -0.09 0.00 0.00 0.13 6 7 0.00 0.00 -0.04 0.00 0.00 0.24 0.00 0.00 0.13 7 5 0.00 0.00 -0.04 0.00 0.00 0.22 0.00 0.00 -0.10 8 1 0.00 0.00 -0.12 0.00 0.00 0.69 0.00 0.00 -0.53 9 5 0.00 0.00 0.21 0.00 0.00 -0.08 0.00 0.00 -0.10 10 1 0.00 0.00 0.65 0.00 0.00 -0.24 0.00 0.00 -0.53 11 5 0.00 0.00 -0.17 0.00 0.00 -0.14 0.00 0.00 -0.10 12 1 0.00 0.00 -0.54 0.00 0.00 -0.44 0.00 0.00 -0.53 4 5 6 E' E' E" Frequencies -- 524.8048 524.8074 707.9465 Red. masses -- 6.4568 6.4568 1.1569 Frc consts -- 1.0478 1.0478 0.3416 IR Inten -- 0.6402 0.6406 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 -0.23 0.00 0.22 0.06 0.00 0.00 0.00 0.77 2 1 0.11 -0.14 0.00 0.31 0.19 0.00 0.00 0.00 -0.56 3 1 0.10 -0.30 0.00 0.15 0.20 0.00 0.00 0.00 -0.21 4 7 -0.10 -0.30 0.00 -0.15 0.21 0.00 0.00 0.00 0.02 5 7 0.32 -0.10 0.00 0.06 -0.22 0.00 0.00 0.00 -0.07 6 7 -0.07 0.17 0.00 0.32 0.17 0.00 0.00 0.00 0.05 7 5 0.04 -0.13 0.00 -0.32 -0.17 0.00 0.00 0.00 -0.04 8 1 -0.15 0.20 0.00 -0.30 -0.19 0.00 0.00 0.00 0.09 9 5 -0.31 0.11 0.00 -0.08 0.18 0.00 0.00 0.00 0.05 10 1 -0.22 0.26 0.00 -0.25 -0.12 0.00 0.00 0.00 -0.13 11 5 0.07 0.30 0.00 0.11 -0.20 0.00 0.00 0.00 -0.01 12 1 -0.14 0.30 0.00 -0.21 -0.20 0.00 0.00 0.00 0.04 7 8 9 E" A2" A1' Frequencies -- 707.9861 730.9098 864.3228 Red. masses -- 1.1568 1.2596 7.4064 Frc consts -- 0.3416 0.3965 3.2599 IR Inten -- 0.0000 61.0534 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.20 0.00 0.00 0.57 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 0.02 0.00 0.00 0.02 0.35 -0.20 0.00 6 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 7 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.01 0.00 0.00 8 1 0.00 0.00 0.09 0.00 0.00 0.08 0.02 0.01 0.00 9 5 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 10 1 0.00 0.00 0.03 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 -- 928.7817 928.7821 937.5830 Red. masses -- 1.4780 1.4780 1.4558 Frc consts -- 0.7512 0.7512 0.7540 IR Inten -- 0.0000 0.0000 234.7512 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.17 0.00 0.00 -0.07 0.00 0.00 -0.27 2 1 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 -0.27 3 1 0.00 0.00 -0.02 0.00 0.00 0.18 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 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 6 7 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 7 5 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 -0.10 8 1 0.00 0.00 -0.62 0.00 0.00 -0.47 0.00 0.00 0.50 9 5 0.00 0.00 -0.15 0.00 0.00 0.06 0.00 0.00 -0.10 10 1 0.00 0.00 0.72 0.00 0.00 -0.30 0.00 0.00 0.50 11 5 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.10 12 1 0.00 0.00 -0.10 0.00 0.00 0.77 0.00 0.00 0.50 13 14 15 ?A ?A ?A Frequencies -- 945.0050 945.0676 945.0743 Red. masses -- 5.7029 1.6531 1.6514 Frc consts -- 3.0006 0.8699 0.8690 IR Inten -- 0.0000 0.0032 0.0033 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.01 0.00 -0.17 -0.28 0.00 0.07 -0.08 0.00 2 1 -0.02 0.00 0.00 0.16 -0.13 0.00 -0.08 0.26 0.00 3 1 0.01 0.00 0.00 -0.13 0.09 0.00 -0.30 -0.04 0.00 4 7 0.00 -0.01 0.00 -0.02 0.08 0.00 -0.04 -0.04 0.00 5 7 -0.01 0.01 0.00 -0.03 -0.04 0.00 0.07 -0.05 0.00 6 7 0.00 0.00 0.00 0.08 0.01 0.00 0.03 0.06 0.00 7 5 0.33 0.20 0.00 0.13 0.00 0.00 0.02 0.12 0.00 8 1 0.34 0.23 0.00 0.31 -0.30 0.00 -0.21 0.53 0.00 9 5 -0.34 0.20 0.00 -0.07 -0.08 0.00 0.11 -0.07 0.00 10 1 -0.34 0.25 0.00 -0.37 -0.59 0.00 0.08 -0.13 0.00 11 5 0.00 -0.40 0.00 -0.04 0.11 0.00 -0.10 -0.05 0.00 12 1 0.03 -0.43 0.00 -0.29 0.12 0.00 -0.64 -0.06 0.00 16 17 18 A2' E' E' Frequencies -- 1052.7775 1080.7314 1080.7365 Red. masses -- 1.0303 1.2564 1.2564 Frc consts -- 0.6728 0.8646 0.8646 IR Inten -- 0.0000 0.1987 0.1991 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.26 0.00 0.12 0.27 0.00 0.29 0.46 0.00 2 1 -0.15 0.26 0.00 0.14 -0.30 0.00 -0.28 0.44 0.00 3 1 0.30 0.00 0.00 0.62 0.00 0.00 0.02 -0.04 0.00 4 7 0.02 0.00 0.00 0.09 0.00 0.00 0.00 -0.03 0.00 5 7 -0.01 -0.02 0.00 0.00 0.05 0.00 0.06 0.06 0.00 6 7 -0.01 0.02 0.00 0.00 -0.06 0.00 -0.06 0.06 0.00 7 5 0.00 -0.01 0.00 -0.04 -0.01 0.00 -0.01 -0.03 0.00 8 1 -0.25 0.43 0.00 -0.18 0.22 0.00 0.20 -0.40 0.00 9 5 0.00 0.01 0.00 -0.05 0.01 0.00 0.01 -0.03 0.00 10 1 -0.25 -0.43 0.00 -0.16 -0.19 0.00 -0.21 -0.41 0.00 11 5 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.05 0.00 12 1 0.49 0.00 0.00 -0.52 0.00 0.00 -0.02 -0.05 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.7079 1313.5941 1400.2861 Red. masses -- 4.3102 1.4725 1.9424 Frc consts -- 3.9407 1.4970 2.2440 IR Inten -- 0.0000 0.0000 10.0051 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 0.23 0.26 0.00 2 1 0.19 -0.33 0.00 -0.26 0.44 0.00 0.20 -0.19 0.00 3 1 -0.38 0.00 0.00 0.51 0.00 0.00 0.61 0.01 0.00 4 7 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.07 0.01 0.00 5 7 0.07 0.13 0.00 0.05 0.09 0.00 0.04 -0.07 0.00 6 7 0.07 -0.13 0.00 0.05 -0.09 0.00 0.05 0.07 0.00 7 5 0.14 -0.25 0.00 0.01 -0.01 0.00 0.01 0.11 0.00 8 1 -0.14 0.25 0.00 0.12 -0.21 0.00 0.18 -0.13 0.00 9 5 0.14 0.25 0.00 0.01 0.01 0.00 0.00 -0.13 0.00 10 1 -0.14 -0.25 0.00 0.12 0.21 0.00 0.20 0.18 0.00 11 5 -0.29 0.00 0.00 -0.01 0.00 0.00 -0.20 0.00 0.00 12 1 0.29 0.00 0.00 -0.25 0.00 0.00 0.46 0.01 0.00 22 23 24 E' E' E' Frequencies -- 1400.3014 1492.1831 1492.1849 Red. masses -- 1.9424 4.2593 4.2593 Frc consts -- 2.2440 5.5877 5.5877 IR Inten -- 9.9922 495.2086 495.2254 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 -0.46 0.00 -0.31 -0.52 0.00 0.05 -0.10 0.00 2 1 0.24 -0.49 0.00 0.24 -0.27 0.00 -0.20 0.45 0.00 3 1 0.04 -0.09 0.00 -0.25 0.08 0.00 -0.55 -0.04 0.00 4 7 0.00 -0.08 0.00 0.12 0.09 0.00 0.26 -0.04 0.00 5 7 0.07 0.03 0.00 0.13 0.25 0.00 0.10 -0.02 0.00 6 7 -0.06 0.04 0.00 -0.02 0.18 0.00 0.16 -0.17 0.00 7 5 -0.12 0.14 0.00 -0.04 -0.20 0.00 -0.20 0.14 0.00 8 1 0.17 -0.38 0.00 -0.21 0.05 0.00 0.00 -0.24 0.00 9 5 0.12 0.12 0.00 -0.12 -0.24 0.00 -0.16 0.06 0.00 10 1 -0.14 -0.36 0.00 0.14 0.21 0.00 -0.16 0.12 0.00 11 5 -0.01 -0.08 0.00 -0.11 -0.16 0.00 -0.24 0.07 0.00 12 1 0.03 -0.10 0.00 0.10 -0.18 0.00 0.23 0.08 0.00 25 26 27 E' E' A1' Frequencies -- 2637.2914 2637.2934 2647.2534 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5023 4.5023 4.5457 IR Inten -- 284.3758 284.3085 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 2 1 -0.01 0.00 0.00 -0.01 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 -- 3642.5019 3644.3151 3644.3162 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4178 8.4207 8.4207 IR Inten -- 0.0000 40.1238 40.1126 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 -0.29 0.00 0.68 -0.39 0.00 -0.19 0.11 0.00 2 1 -0.50 -0.29 0.00 0.50 0.29 0.00 0.49 0.28 0.00 3 1 0.00 0.58 0.00 0.00 -0.20 0.00 0.00 0.79 0.00 4 7 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 5 7 -0.04 0.02 0.00 -0.05 0.03 0.00 0.01 -0.01 0.00 6 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 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 -- 342.56249 342.56249 685.12497 X 0.36230 0.93206 0.00000 Y 0.93206 -0.36230 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): 5.26836 5.26836 2.63418 Zero-point vibrational energy 245742.7 (Joules/Mol) 58.73393 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.16 416.17 581.16 755.08 755.08 (Kelvin) 1018.58 1018.63 1051.61 1243.57 1336.31 1336.31 1348.97 1359.65 1359.74 1359.75 1514.71 1554.93 1554.94 1792.29 1889.97 2014.70 2014.72 2146.92 2146.92 3794.47 3794.47 3808.80 5240.74 5243.35 5243.35 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 20.453 68.600 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.228 14.491 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 0.128134D-30 -30.892334 -71.132228 Total V=0 0.144504D+13 12.159881 27.999161 Vib (Bot) 0.263929D-42 -42.578512 -98.040648 Vib (Bot) 1 0.661412D+00 -0.179528 -0.413379 Vib (Bot) 2 0.661390D+00 -0.179542 -0.413411 Vib (Bot) 3 0.439982D+00 -0.356565 -0.821021 Vib (Bot) 4 0.306212D+00 -0.513978 -1.183477 Vib (Bot) 5 0.306210D+00 -0.513981 -1.183485 Vib (V=0) 0.297648D+01 0.473703 1.090741 Vib (V=0) 1 0.132914D+01 0.123569 0.284529 Vib (V=0) 2 0.132912D+01 0.123564 0.284516 Vib (V=0) 3 0.116602D+01 0.066706 0.153597 Vib (V=0) 4 0.108632D+01 0.035956 0.082792 Vib (V=0) 5 0.108631D+01 0.035956 0.082791 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169169D+05 4.228320 9.736066 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000013867 -0.000008006 0.000000000 2 1 -0.000013867 -0.000008006 0.000000000 3 1 0.000000000 0.000016013 0.000000000 4 7 0.000000000 -0.000366920 0.000000000 5 7 -0.000317762 0.000183460 0.000000000 6 7 0.000317762 0.000183460 0.000000000 7 5 0.000357066 0.000206152 0.000000000 8 1 -0.000116962 -0.000067528 0.000000000 9 5 -0.000357066 0.000206152 0.000000000 10 1 0.000116962 -0.000067528 0.000000000 11 5 0.000000000 -0.000412305 0.000000000 12 1 0.000000000 0.000135056 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412305 RMS 0.000164094 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 0.02639 0.03937 Eigenvalues --- 0.03937 0.04354 0.04698 0.04699 0.05456 Eigenvalues --- 0.05456 0.08132 0.08132 0.13836 0.16562 Eigenvalues --- 0.16562 0.17009 0.17464 0.22365 0.32831 Eigenvalues --- 0.32831 0.59981 0.59982 0.71427 0.74243 Eigenvalues --- 0.99734 0.99734 1.15208 1.15208 1.15432 Angle between quadratic step and forces= 39.69 degrees. ClnCor: largest displacement from symmetrization is 2.13D-08 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 1. 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 3.95972 0.00001 0.00000 -0.00064 -0.00064 3.95908 Y1 -2.28614 -0.00001 0.00000 0.00037 0.00037 -2.28577 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.95972 -0.00001 0.00000 0.00064 0.00064 -3.95908 Y2 -2.28614 -0.00001 0.00000 0.00037 0.00037 -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 4.57229 0.00002 0.00000 -0.00074 -0.00074 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 2.66433 -0.00037 0.00000 -0.00084 -0.00084 2.66349 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 2.30738 -0.00032 0.00000 -0.00073 -0.00073 2.30665 Y5 -1.33217 0.00018 0.00000 0.00042 0.00042 -1.33175 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -2.30738 0.00032 0.00000 0.00073 0.00073 -2.30665 Y6 -1.33217 0.00018 0.00000 0.00042 0.00042 -1.33175 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 2.37367 0.00036 0.00000 0.00062 0.00062 2.37429 Y7 1.37044 0.00021 0.00000 0.00036 0.00036 1.37080 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 4.33014 -0.00012 0.00000 0.00007 0.00007 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 -2.37367 -0.00036 0.00000 -0.00062 -0.00062 -2.37429 Y9 1.37044 0.00021 0.00000 0.00036 0.00036 1.37080 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -4.33014 0.00012 0.00000 -0.00007 -0.00007 -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 -2.74088 -0.00041 0.00000 -0.00072 -0.00072 -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 -5.00001 0.00014 0.00000 -0.00008 -0.00008 -5.00009 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000164 0.000300 YES Maximum Displacement 0.000842 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-8.735654D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 14:51:05 2018.