Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4348. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Comp Lab Year 2\Borazine\MC_borazine_fe q.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 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 1.4091 0. N 1.22031 -0.70455 0. N -1.22031 -0.70455 0. H 0. 2.41886 0. H 2.0948 -1.20943 0. H -2.0948 -1.20943 0. B 0. -1.45098 0. H 0. -2.64597 0. B 1.25658 0.72549 0. H 2.29148 1.32299 0. B -1.25658 0.72549 0. H -2.29148 1.32299 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 1.409095 0.000000 2 7 0 1.220312 -0.704547 0.000000 3 7 0 -1.220312 -0.704547 0.000000 4 1 0 0.000000 2.418863 0.000000 5 1 0 2.094797 -1.209432 0.000000 6 1 0 -2.094797 -1.209432 0.000000 7 5 0 0.000000 -1.450975 0.000000 8 1 0 0.000000 -2.645970 0.000000 9 5 0 1.256582 0.725488 0.000000 10 1 0 2.291477 1.322985 0.000000 11 5 0 -1.256582 0.725488 0.000000 12 1 0 -2.291477 1.322985 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 2.440624 0.000000 3 N 2.440624 2.440624 0.000000 4 H 1.009768 3.353334 3.353334 0.000000 5 H 3.353335 1.009769 3.353335 4.189594 0.000000 6 H 3.353335 3.353335 1.009769 4.189594 4.189594 7 B 2.860070 1.430495 1.430495 3.869838 2.108677 8 H 4.055065 2.293095 2.293095 5.064833 2.540042 9 B 1.430495 1.430495 2.860071 2.108677 2.108677 10 H 2.293094 2.293094 4.055064 2.540042 2.540043 11 B 1.430495 2.860071 1.430495 2.108677 3.869839 12 H 2.293094 4.055064 2.293094 2.540042 5.064833 6 7 8 9 10 6 H 0.000000 7 B 2.108677 0.000000 8 H 2.540042 1.194995 0.000000 9 B 3.869839 2.513163 3.598017 0.000000 10 H 5.064833 3.598016 4.582954 1.194994 0.000000 11 B 2.108677 2.513163 3.598017 2.513164 3.598017 12 H 2.540043 3.598016 4.582954 3.598017 4.582954 11 12 11 B 0.000000 12 H 1.194994 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 7 0 0.000000 1.409095 0.000000 2 7 0 1.220312 -0.704547 0.000000 3 7 0 -1.220312 -0.704547 0.000000 4 1 0 0.000000 2.418863 0.000000 5 1 0 2.094797 -1.209431 0.000000 6 1 0 -2.094797 -1.209431 0.000000 7 5 0 0.000000 -1.450975 0.000000 8 1 0 0.000000 -2.645970 0.000000 9 5 0 1.256581 0.725488 0.000000 10 1 0 2.291477 1.322985 0.000000 11 5 0 -1.256581 0.725488 0.000000 12 1 0 -2.291477 1.322985 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2697488 5.2697488 2.6348744 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 197.7656255493 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33473238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684587683 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33413847. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.45D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 6.68D+00 7.61D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.06D-01 6.83D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 1.06D-03 8.32D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 5.73D-06 5.11D-04. 13 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.75D-08 2.35D-05. 9 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 6.00D-11 1.52D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 1.19D-13 7.53D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 100 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 -- -14.31542 -14.31542 -14.31542 -6.74675 -6.74674 Alpha occ. eigenvalues -- -6.74674 -0.88858 -0.83513 -0.83513 -0.55131 Alpha occ. eigenvalues -- -0.52459 -0.52459 -0.43394 -0.43394 -0.43201 Alpha occ. eigenvalues -- -0.38648 -0.36135 -0.31998 -0.31998 -0.27591 Alpha occ. eigenvalues -- -0.27591 Alpha virt. eigenvalues -- 0.02424 0.02424 0.08956 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12504 0.16900 0.19641 0.19641 0.24247 Alpha virt. eigenvalues -- 0.27179 0.27179 0.28707 0.34580 0.34580 Alpha virt. eigenvalues -- 0.42109 0.45499 0.45499 0.47912 0.47912 Alpha virt. eigenvalues -- 0.50093 0.55308 0.55308 0.63697 0.67036 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79024 0.79024 0.83799 Alpha virt. eigenvalues -- 0.83799 0.87414 0.88024 0.88508 0.88906 Alpha virt. eigenvalues -- 0.88906 1.02087 1.07241 1.07241 1.09349 Alpha virt. eigenvalues -- 1.11058 1.12914 1.20953 1.20953 1.24719 Alpha virt. eigenvalues -- 1.24719 1.30874 1.30874 1.31041 1.42180 Alpha virt. eigenvalues -- 1.42180 1.49859 1.66299 1.74493 1.74493 Alpha virt. eigenvalues -- 1.80267 1.80267 1.84795 1.84795 1.91406 Alpha virt. eigenvalues -- 1.93289 1.93289 1.98909 2.14891 2.14891 Alpha virt. eigenvalues -- 2.29927 2.32515 2.33078 2.33078 2.34730 Alpha virt. eigenvalues -- 2.34730 2.35648 2.37705 2.37705 2.44110 Alpha virt. eigenvalues -- 2.47267 2.49645 2.49645 2.59838 2.59838 Alpha virt. eigenvalues -- 2.71135 2.71135 2.73530 2.90069 2.90069 Alpha virt. eigenvalues -- 2.90159 3.11301 3.14821 3.14821 3.15236 Alpha virt. eigenvalues -- 3.44250 3.44250 3.56548 3.62937 3.62937 Alpha virt. eigenvalues -- 4.02050 4.16619 4.16619 4.31381 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31542 -14.31542 -14.31542 -6.74675 -6.74674 1 1 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00000 2 2S 0.00000 0.02840 0.02017 0.00097 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00027 4 2PY 0.00000 0.00038 0.00025 -0.00038 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00368 0.00246 -0.00857 0.00000 7 3PX -0.00003 0.00000 0.00000 0.00000 -0.00318 8 3PY 0.00000 -0.00011 0.00010 0.00492 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00705 -0.00501 0.00042 0.00000 11 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00000 12 4ZZ 0.00000 -0.00693 -0.00486 0.00066 0.00000 13 4XY 0.00003 0.00000 0.00000 0.00000 -0.00035 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70187 -0.40522 0.57308 -0.00007 -0.00025 17 2S 0.02460 -0.01420 0.02017 0.00097 -0.00013 18 2PX 0.00028 -0.00016 0.00021 -0.00033 -0.00003 19 2PY -0.00016 0.00009 -0.00012 0.00019 0.00017 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00318 -0.00184 0.00246 -0.00857 0.00102 22 3PX -0.00009 0.00004 0.00009 0.00426 -0.00021 23 3PY 0.00004 -0.00005 -0.00005 -0.00246 -0.00172 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00594 0.00345 -0.00493 0.00015 -0.00049 26 4YY -0.00607 0.00347 -0.00499 0.00033 -0.00012 27 4ZZ -0.00600 0.00346 -0.00486 0.00066 0.00004 28 4XY -0.00010 0.00007 -0.00005 0.00018 0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 N 1S -0.70187 -0.40522 0.57308 -0.00007 0.00025 32 2S -0.02460 -0.01420 0.02017 0.00097 0.00013 33 2PX 0.00028 0.00016 -0.00021 0.00033 -0.00003 34 2PY 0.00016 0.00009 -0.00012 0.00019 -0.00017 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00318 -0.00184 0.00246 -0.00857 -0.00102 37 3PX -0.00009 -0.00004 -0.00009 -0.00426 -0.00021 38 3PY -0.00004 -0.00005 -0.00005 -0.00246 0.00172 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00594 0.00345 -0.00493 0.00015 0.00049 41 4YY 0.00607 0.00347 -0.00499 0.00033 0.00012 42 4ZZ 0.00600 0.00346 -0.00486 0.00066 -0.00004 43 4XY -0.00010 -0.00007 0.00005 -0.00018 0.00002 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00017 0.00014 -0.00022 0.00000 47 2S 0.00000 -0.00031 -0.00033 0.00026 0.00000 48 3PX -0.00001 0.00000 0.00000 0.00000 0.00056 49 3PY 0.00000 0.00009 0.00004 -0.00024 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00015 -0.00009 0.00014 -0.00022 0.00002 52 2S -0.00027 0.00016 -0.00033 0.00026 0.00040 53 3PX 0.00007 -0.00004 0.00003 -0.00021 -0.00004 54 3PY -0.00004 0.00002 -0.00002 0.00012 0.00034 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.00015 -0.00009 0.00014 -0.00022 -0.00002 57 2S 0.00027 0.00016 -0.00033 0.00026 -0.00040 58 3PX 0.00007 0.00004 -0.00003 0.00021 -0.00004 59 3PY 0.00004 0.00002 -0.00002 0.00012 -0.00034 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 B 1S 0.00000 0.00000 0.00001 0.57325 0.00000 62 2S 0.00000 -0.00012 0.00022 0.03277 0.00000 63 2PX 0.00048 0.00000 0.00000 0.00000 -0.00011 64 2PY 0.00000 -0.00017 0.00029 0.00160 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00048 -0.00054 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0.00000 0.00000 0.00018 107 3PX 0.00028 -0.00177 0.00000 0.00000 0.00039 108 3PY 0.00000 0.00000 -0.00291 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 110 4XX 0.00018 0.00039 0.00000 0.00000 0.00011 111 4YY -0.00010 -0.00019 0.00000 0.00000 -0.00001 112 4ZZ 0.00003 -0.00007 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 -0.00025 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00024 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00008 0.00008 0.00003 0.00000 0.00000 117 2S 0.00096 0.00053 0.00036 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 -0.00002 0.00001 0.00000 0.00000 0.00000 103 2PX -0.00008 0.00001 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 -0.00005 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00009 0.00000 106 3S -0.00010 0.00003 0.00000 0.00000 0.00000 107 3PX -0.00019 -0.00007 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 -0.00025 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00024 0.00000 110 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.21118 97 2S 0.14968 0.26850 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 0.00063 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00006 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 0.00008 0.00053 0.00000 0.00000 0.00000 108 3PY 0.00003 0.00036 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 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 0.20678 103 2PX 0.00000 0.00000 0.31595 104 2PY 0.00000 0.00000 0.00000 0.30498 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.10990 106 3S -0.01752 0.09220 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.02844 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.03429 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.03779 110 4XX -0.00187 0.00239 0.00000 0.00000 0.00000 111 4YY -0.00187 0.00344 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 0.02886 0.06701 0.02234 0.00000 117 2S -0.00446 0.03310 0.07216 0.02405 0.00000 118 3PX -0.00011 0.00116 0.00104 0.00088 0.00000 119 3PY -0.00004 0.00039 0.00088 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 106 107 108 109 110 106 3S 0.07624 107 3PX 0.00000 0.02303 108 3PY 0.00000 0.00000 0.02057 109 3PZ 0.00000 0.00000 0.00000 0.03347 110 4XX 0.00241 0.00000 0.00000 0.00000 0.00351 111 4YY 0.00014 0.00000 0.00000 0.00000 -0.00088 112 4ZZ -0.00307 0.00000 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 0.03037 0.01679 0.00560 0.00000 0.00322 117 2S 0.05218 0.01676 0.00559 0.00000 0.00490 118 3PX 0.00043 -0.00004 0.00011 0.00000 0.00007 119 3PY 0.00014 0.00011 -0.00005 0.00000 -0.00002 120 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 111 112 113 114 115 111 4YY 0.00350 112 4ZZ -0.00014 0.00100 113 4XY 0.00000 0.00000 0.00347 114 4XZ 0.00000 0.00000 0.00000 0.00093 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 116 12 H 1S -0.00096 -0.00022 0.00384 0.00000 0.00000 117 2S -0.00331 0.00021 0.00181 0.00000 0.00000 118 3PX -0.00003 -0.00002 0.00005 0.00000 0.00000 119 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 116 117 118 119 120 116 12 H 1S 0.21118 117 2S 0.14968 0.26850 118 3PX 0.00000 0.00000 0.00030 119 3PY 0.00000 0.00000 0.00000 0.00012 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 Gross orbital populations: 1 1 1 N 1S 1.99164 2 2S 0.77183 3 2PX 0.88750 4 2PY 0.80680 5 2PZ 0.86379 6 3S 0.79850 7 3PX 0.33515 8 3PY 0.35000 9 3PZ 0.68622 10 4XX -0.00294 11 4YY -0.00372 12 4ZZ -0.01870 13 4XY 0.00303 14 4XZ 0.00113 15 4YZ 0.00056 16 2 N 1S 1.99164 17 2S 0.77183 18 2PX 0.82698 19 2PY 0.86732 20 2PZ 0.86379 21 3S 0.79850 22 3PX 0.34629 23 3PY 0.33886 24 3PZ 0.68622 25 4XX -0.00543 26 4YY -0.00504 27 4ZZ -0.01870 28 4XY 0.00684 29 4XZ 0.00070 30 4YZ 0.00099 31 3 N 1S 1.99164 32 2S 0.77183 33 2PX 0.82698 34 2PY 0.86732 35 2PZ 0.86379 36 3S 0.79850 37 3PX 0.34629 38 3PY 0.33886 39 3PZ 0.68622 40 4XX -0.00543 41 4YY -0.00504 42 4ZZ -0.01870 43 4XY 0.00684 44 4XZ 0.00070 45 4YZ 0.00099 46 4 H 1S 0.52087 47 2S 0.20152 48 3PX 0.00600 49 3PY 0.01428 50 3PZ 0.00699 51 5 H 1S 0.52087 52 2S 0.20152 53 3PX 0.01221 54 3PY 0.00807 55 3PZ 0.00699 56 6 H 1S 0.52087 57 2S 0.20152 58 3PX 0.01221 59 3PY 0.00807 60 3PZ 0.00699 61 7 B 1S 1.99177 62 2S 0.54679 63 2PX 0.59979 64 2PY 0.64610 65 2PZ 0.25171 66 3S 0.24548 67 3PX 0.03932 68 3PY 0.11911 69 3PZ 0.16725 70 4XX 0.02926 71 4YY 0.02269 72 4ZZ -0.02133 73 4XY 0.03309 74 4XZ 0.01632 75 4YZ 0.00550 76 8 H 1S 0.52873 77 2S 0.55188 78 3PX 0.00042 79 3PY 0.00513 80 3PZ 0.00052 81 9 B 1S 1.99177 82 2S 0.54679 83 2PX 0.63452 84 2PY 0.61137 85 2PZ 0.25171 86 3S 0.24548 87 3PX 0.09917 88 3PY 0.05927 89 3PZ 0.16725 90 4XX 0.02598 91 4YY 0.02927 92 4ZZ -0.02133 93 4XY 0.02978 94 4XZ 0.00820 95 4YZ 0.01361 96 10 H 1S 0.52873 97 2S 0.55188 98 3PX 0.00395 99 3PY 0.00160 100 3PZ 0.00052 101 11 B 1S 1.99177 102 2S 0.54679 103 2PX 0.63452 104 2PY 0.61137 105 2PZ 0.25171 106 3S 0.24548 107 3PX 0.09917 108 3PY 0.05927 109 3PZ 0.16725 110 4XX 0.02598 111 4YY 0.02927 112 4ZZ -0.02133 113 4XY 0.02978 114 4XZ 0.00820 115 4YZ 0.01361 116 12 H 1S 0.52873 117 2S 0.55188 118 3PX 0.00395 119 3PY 0.00160 120 3PZ 0.00052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.334776 -0.026723 -0.026723 0.356168 0.002247 0.002247 2 N -0.026723 6.334776 -0.026723 0.002247 0.356168 0.002247 3 N -0.026723 -0.026723 6.334776 0.002247 0.002247 0.356168 4 H 0.356168 0.002247 0.002247 0.455389 -0.000108 -0.000108 5 H 0.002247 0.356168 0.002247 -0.000108 0.455389 -0.000108 6 H 0.002247 0.002247 0.356168 -0.000108 -0.000108 0.455389 7 B -0.017047 0.460255 0.460255 0.000833 -0.030056 -0.030056 8 H -0.000062 -0.037301 -0.037301 0.000008 -0.003449 -0.003449 9 B 0.460255 0.460255 -0.017047 -0.030056 -0.030056 0.000833 10 H -0.037301 -0.037301 -0.000062 -0.003449 -0.003449 0.000008 11 B 0.460255 -0.017047 0.460255 -0.030056 0.000833 -0.030056 12 H -0.037301 -0.000062 -0.037301 -0.003449 0.000008 -0.003449 7 8 9 10 11 12 1 N -0.017047 -0.000062 0.460255 -0.037301 0.460255 -0.037301 2 N 0.460255 -0.037301 0.460255 -0.037301 -0.017047 -0.000062 3 N 0.460255 -0.037301 -0.017047 -0.000062 0.460255 -0.037301 4 H 0.000833 0.000008 -0.030056 -0.003449 -0.030056 -0.003449 5 H -0.030056 -0.003449 -0.030056 -0.003449 0.000833 0.000008 6 H -0.030056 -0.003449 0.000833 0.000008 -0.030056 -0.003449 7 B 3.477797 0.383128 -0.009032 0.002906 -0.009032 0.002906 8 H 0.383128 0.779497 0.002906 -0.000098 0.002906 -0.000098 9 B -0.009032 0.002906 3.477797 0.383128 -0.009032 0.002906 10 H 0.002906 -0.000098 0.383128 0.779497 0.002906 -0.000098 11 B -0.009032 0.002906 -0.009032 0.002906 3.477797 0.383128 12 H 0.002906 -0.000098 0.002906 -0.000098 0.383128 0.779497 Mulliken charges: 1 1 N -0.470791 2 N -0.470791 3 N -0.470791 4 H 0.250333 5 H 0.250333 6 H 0.250333 7 B 0.307144 8 H -0.086686 9 B 0.307144 10 H -0.086686 11 B 0.307144 12 H -0.086686 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.220458 2 N -0.220458 3 N -0.220458 7 B 0.220458 9 B 0.220458 11 B 0.220458 APT charges: 1 1 N -0.820341 2 N -0.820295 3 N -0.820295 4 H 0.188752 5 H 0.188743 6 H 0.188743 7 B 0.837875 8 H -0.206337 9 B 0.837882 10 H -0.206343 11 B 0.837882 12 H -0.206343 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.631589 2 N -0.631552 3 N -0.631552 7 B 0.631538 9 B 0.631539 11 B 0.631539 Electronic spatial extent (au): = 476.1678 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= -33.2434 YY= -33.2434 ZZ= -36.8202 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1923 YY= 1.1923 ZZ= -2.3845 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3835 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3835 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8401 YYYY= -303.8401 ZZZZ= -36.6027 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2800 XXZZ= -61.7439 YYZZ= -61.7439 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977656255493D+02 E-N=-9.595355635495D+02 KE= 2.403817364205D+02 Symmetry A1 KE= 1.512558118463D+02 Symmetry A2 KE= 2.950942631246D+00 Symmetry B1 KE= 8.093779318079D+01 Symmetry B2 KE= 5.237188762211D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315425 21.954822 2 (E')--O -14.315425 21.954822 3 (A1')--O -14.315422 21.954752 4 (A1')--O -6.746752 10.796633 5 (E')--O -6.746744 10.794912 6 (E')--O -6.746744 10.794912 7 (A1')--O -0.888579 1.825037 8 (E')--O -0.835132 1.979307 9 (E')--O -0.835132 1.979307 10 (A1')--O -0.551312 1.276417 11 (E')--O -0.524587 1.473376 12 (E')--O -0.524587 1.473376 13 (E')--O -0.433936 1.481278 14 (E')--O -0.433936 1.481278 15 (A2')--O -0.432013 1.596749 16 (A1')--O -0.386479 0.902920 17 (A2")--O -0.361346 1.143123 18 (E')--O -0.319984 1.188452 19 (E')--O -0.319984 1.188452 20 (E")--O -0.275906 1.475471 21 (E")--O -0.275906 1.475471 22 (E")--V 0.024241 1.053022 23 (E")--V 0.024241 1.053022 24 (A1')--V 0.089559 1.039719 25 (E')--V 0.118252 1.085499 26 (E')--V 0.118252 1.085499 27 (A2")--V 0.125041 1.392319 28 (A1')--V 0.169005 1.091908 29 (E')--V 0.196412 1.111779 30 (E')--V 0.196412 1.111779 31 (A2')--V 0.242467 0.752685 32 (E')--V 0.271790 1.069665 33 (E')--V 0.271790 1.069665 34 (A1')--V 0.287068 1.026781 35 (E')--V 0.345804 1.607326 36 (E')--V 0.345804 1.607326 37 (A2")--V 0.421085 1.588797 38 (E')--V 0.454991 1.253757 39 (E')--V 0.454991 1.253757 40 (E")--V 0.479116 1.516977 41 (E")--V 0.479116 1.516977 42 (A1')--V 0.500931 1.391161 43 (E')--V 0.553084 2.133067 44 (E')--V 0.553084 2.133067 45 (A1')--V 0.636966 3.008657 46 (A2')--V 0.670355 2.914201 47 (E')--V 0.763921 2.072976 48 (E')--V 0.763921 2.072976 49 (E")--V 0.790237 2.857716 50 (E")--V 0.790237 2.857716 51 (E')--V 0.837987 2.553288 52 (E')--V 0.837987 2.553288 53 (A1')--V 0.874139 1.918705 54 (A2")--V 0.880239 2.876448 55 (A1')--V 0.885080 2.854715 56 (E')--V 0.889060 2.601993 57 (E')--V 0.889060 2.601993 58 (A2')--V 1.020872 2.261145 59 (E')--V 1.072413 2.407536 60 (E')--V 1.072413 2.407536 61 (A1")--V 1.093493 2.039233 62 (A1')--V 1.110577 2.632465 63 (A2")--V 1.129143 2.032767 64 (E")--V 1.209529 2.101130 65 (E")--V 1.209529 2.101130 66 (E')--V 1.247190 2.312858 67 (E')--V 1.247190 2.312858 68 (E")--V 1.308738 2.291662 69 (E")--V 1.308738 2.291662 70 (A1')--V 1.310406 2.177081 71 (E')--V 1.421797 2.745325 72 (E')--V 1.421797 2.745325 73 (A1')--V 1.498588 2.514708 74 (A2')--V 1.662989 3.326082 75 (E')--V 1.744933 3.159776 76 (E')--V 1.744933 3.159776 77 (E')--V 1.802669 3.024170 78 (E')--V 1.802669 3.024170 79 (E")--V 1.847948 2.817869 80 (E")--V 1.847948 2.817869 81 (A2")--V 1.914063 2.886385 82 (E')--V 1.932889 3.310597 83 (E')--V 1.932889 3.310597 84 (A1')--V 1.989092 3.269926 85 (E")--V 2.148911 3.311486 86 (E")--V 2.148911 3.311486 87 (A2')--V 2.299270 3.604450 88 (A2")--V 2.325145 3.124089 89 (E')--V 2.330777 3.548291 90 (E')--V 2.330777 3.548291 91 (E")--V 2.347299 3.141278 92 (E")--V 2.347299 3.141278 93 (A1')--V 2.356477 3.796398 94 (E')--V 2.377055 3.711412 95 (E')--V 2.377055 3.711412 96 (A2')--V 2.441097 3.419489 97 (A1")--V 2.472668 3.627618 98 (E')--V 2.496455 3.784268 99 (E')--V 2.496455 3.784268 100 (E")--V 2.598380 3.553930 101 (E")--V 2.598380 3.553930 102 (E')--V 2.711350 4.140908 103 (E')--V 2.711350 4.140908 104 (A2")--V 2.735304 3.729379 105 (E')--V 2.900692 4.502737 106 (E')--V 2.900692 4.502737 107 (A1')--V 2.901587 4.661474 108 (A2')--V 3.113007 4.563941 109 (E')--V 3.148212 4.609347 110 (E')--V 3.148212 4.609347 111 (A1')--V 3.152357 5.006147 112 (E')--V 3.442503 5.691921 113 (E')--V 3.442503 5.691921 114 (A1')--V 3.565477 6.696839 115 (E')--V 3.629367 7.637853 116 (E')--V 3.629367 7.637853 117 (A1')--V 4.020499 7.868026 118 (E')--V 4.166190 9.795882 119 (E')--V 4.166190 9.795882 120 (A1')--V 4.313808 8.870501 Total kinetic energy from orbitals= 2.403817364205D+02 Exact polarizability: 62.441 0.000 62.440 0.000 0.000 27.640 Approx polarizability: 84.818 0.000 84.818 0.000 0.000 40.291 ******************************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 Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99943 -14.13054 2 N 1 S Val( 2S) 1.38321 -0.58954 3 N 1 S Ryd( 3S) 0.00034 1.59049 4 N 1 S Ryd( 4S) 0.00002 3.78999 5 N 1 px Val( 2p) 1.60175 -0.28170 6 N 1 px Ryd( 3p) 0.00094 1.15470 7 N 1 py Val( 2p) 1.48616 -0.22329 8 N 1 py Ryd( 3p) 0.00238 1.28111 9 N 1 pz Val( 2p) 1.62699 -0.22311 10 N 1 pz Ryd( 3p) 0.00005 0.82009 11 N 1 dxy Ryd( 3d) 0.00014 2.54170 12 N 1 dxz Ryd( 3d) 0.00004 1.98352 13 N 1 dyz Ryd( 3d) 0.00007 1.94395 14 N 1 dx2y2 Ryd( 3d) 0.00039 2.73189 15 N 1 dz2 Ryd( 3d) 0.00040 2.36156 16 N 2 S Cor( 1S) 1.99943 -14.13054 17 N 2 S Val( 2S) 1.38321 -0.58954 18 N 2 S Ryd( 3S) 0.00034 1.59049 19 N 2 S Ryd( 4S) 0.00002 3.78999 20 N 2 px Val( 2p) 1.51506 -0.23789 21 N 2 px Ryd( 3p) 0.00202 1.24951 22 N 2 py Val( 2p) 1.57286 -0.26709 23 N 2 py Ryd( 3p) 0.00130 1.18630 24 N 2 pz Val( 2p) 1.62699 -0.22311 25 N 2 pz Ryd( 3p) 0.00005 0.82009 26 N 2 dxy Ryd( 3d) 0.00033 2.68435 27 N 2 dxz Ryd( 3d) 0.00006 1.95384 28 N 2 dyz Ryd( 3d) 0.00005 1.97363 29 N 2 dx2y2 Ryd( 3d) 0.00021 2.58925 30 N 2 dz2 Ryd( 3d) 0.00040 2.36156 31 N 3 S Cor( 1S) 1.99943 -14.13054 32 N 3 S Val( 2S) 1.38321 -0.58954 33 N 3 S Ryd( 3S) 0.00034 1.59049 34 N 3 S Ryd( 4S) 0.00002 3.78999 35 N 3 px Val( 2p) 1.51506 -0.23789 36 N 3 px Ryd( 3p) 0.00202 1.24951 37 N 3 py Val( 2p) 1.57286 -0.26709 38 N 3 py Ryd( 3p) 0.00130 1.18630 39 N 3 pz Val( 2p) 1.62699 -0.22311 40 N 3 pz Ryd( 3p) 0.00005 0.82009 41 N 3 dxy Ryd( 3d) 0.00033 2.68435 42 N 3 dxz Ryd( 3d) 0.00006 1.95384 43 N 3 dyz Ryd( 3d) 0.00005 1.97363 44 N 3 dx2y2 Ryd( 3d) 0.00021 2.58925 45 N 3 dz2 Ryd( 3d) 0.00040 2.36156 46 H 4 S Val( 1S) 0.56578 0.16523 47 H 4 S Ryd( 2S) 0.00101 0.62911 48 H 4 px Ryd( 2p) 0.00035 2.51083 49 H 4 py Ryd( 2p) 0.00053 3.09278 50 H 4 pz Ryd( 2p) 0.00039 2.26810 51 H 5 S Val( 1S) 0.56578 0.16523 52 H 5 S Ryd( 2S) 0.00101 0.62911 53 H 5 px Ryd( 2p) 0.00049 2.94729 54 H 5 py Ryd( 2p) 0.00040 2.65632 55 H 5 pz Ryd( 2p) 0.00039 2.26810 56 H 6 S Val( 1S) 0.56578 0.16523 57 H 6 S Ryd( 2S) 0.00101 0.62911 58 H 6 px Ryd( 2p) 0.00049 2.94729 59 H 6 py Ryd( 2p) 0.00040 2.65632 60 H 6 pz Ryd( 2p) 0.00039 2.26810 61 B 7 S Cor( 1S) 1.99917 -6.65175 62 B 7 S Val( 2S) 0.62937 0.07013 63 B 7 S Ryd( 3S) 0.00092 0.77045 64 B 7 S Ryd( 4S) 0.00018 3.13979 65 B 7 px Val( 2p) 0.47900 0.19162 66 B 7 px Ryd( 3p) 0.00486 0.44922 67 B 7 py Val( 2p) 0.76015 0.19972 68 B 7 py Ryd( 3p) 0.00325 0.62174 69 B 7 pz Val( 2p) 0.37021 0.01431 70 B 7 pz Ryd( 3p) 0.00048 0.44323 71 B 7 dxy Ryd( 3d) 0.00191 2.02990 72 B 7 dxz Ryd( 3d) 0.00117 1.57977 73 B 7 dyz Ryd( 3d) 0.00057 1.50813 74 B 7 dx2y2 Ryd( 3d) 0.00136 2.25731 75 B 7 dz2 Ryd( 3d) 0.00050 1.90446 76 H 8 S Val( 1S) 1.07582 0.00996 77 H 8 S Ryd( 2S) 0.00025 0.73749 78 H 8 px Ryd( 2p) 0.00001 2.39945 79 H 8 py Ryd( 2p) 0.00042 2.96320 80 H 8 pz Ryd( 2p) 0.00001 2.22596 81 B 9 S Cor( 1S) 1.99917 -6.65175 82 B 9 S Val( 2S) 0.62937 0.07013 83 B 9 S Ryd( 3S) 0.00092 0.77045 84 B 9 S Ryd( 4S) 0.00018 3.13979 85 B 9 px Val( 2p) 0.68986 0.19769 86 B 9 px Ryd( 3p) 0.00365 0.57861 87 B 9 py Val( 2p) 0.54928 0.19364 88 B 9 py Ryd( 3p) 0.00446 0.49235 89 B 9 pz Val( 2p) 0.37021 0.01431 90 B 9 pz Ryd( 3p) 0.00048 0.44323 91 B 9 dxy Ryd( 3d) 0.00150 2.20046 92 B 9 dxz Ryd( 3d) 0.00072 1.52604 93 B 9 dyz Ryd( 3d) 0.00102 1.56186 94 B 9 dx2y2 Ryd( 3d) 0.00177 2.08675 95 B 9 dz2 Ryd( 3d) 0.00050 1.90446 96 H 10 S Val( 1S) 1.07582 0.00996 97 H 10 S Ryd( 2S) 0.00025 0.73749 98 H 10 px Ryd( 2p) 0.00032 2.82226 99 H 10 py Ryd( 2p) 0.00011 2.54039 100 H 10 pz Ryd( 2p) 0.00001 2.22596 101 B 11 S Cor( 1S) 1.99917 -6.65175 102 B 11 S Val( 2S) 0.62937 0.07013 103 B 11 S Ryd( 3S) 0.00092 0.77045 104 B 11 S Ryd( 4S) 0.00018 3.13979 105 B 11 px Val( 2p) 0.68986 0.19769 106 B 11 px Ryd( 3p) 0.00365 0.57861 107 B 11 py Val( 2p) 0.54928 0.19364 108 B 11 py Ryd( 3p) 0.00446 0.49235 109 B 11 pz Val( 2p) 0.37021 0.01431 110 B 11 pz Ryd( 3p) 0.00048 0.44323 111 B 11 dxy Ryd( 3d) 0.00150 2.20046 112 B 11 dxz Ryd( 3d) 0.00072 1.52604 113 B 11 dyz Ryd( 3d) 0.00102 1.56186 114 B 11 dx2y2 Ryd( 3d) 0.00177 2.08675 115 B 11 dz2 Ryd( 3d) 0.00050 1.90446 116 H 12 S Val( 1S) 1.07582 0.00996 117 H 12 S Ryd( 2S) 0.00025 0.73749 118 H 12 px Ryd( 2p) 0.00032 2.82226 119 H 12 py Ryd( 2p) 0.00011 2.54039 120 H 12 pz Ryd( 2p) 0.00001 2.22596 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.10232 1.99943 6.09811 0.00478 8.10232 N 2 -1.10232 1.99943 6.09811 0.00478 8.10232 N 3 -1.10232 1.99943 6.09811 0.00478 8.10232 H 4 0.43193 0.00000 0.56578 0.00229 0.56807 H 5 0.43193 0.00000 0.56578 0.00229 0.56807 H 6 0.43193 0.00000 0.56578 0.00229 0.56807 B 7 0.74690 1.99917 2.23872 0.01521 4.25310 H 8 -0.07651 0.00000 1.07582 0.00069 1.07651 B 9 0.74690 1.99917 2.23872 0.01521 4.25310 H 10 -0.07651 0.00000 1.07582 0.00069 1.07651 B 11 0.74690 1.99917 2.23872 0.01521 4.25310 H 12 -0.07651 0.00000 1.07582 0.00069 1.07651 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.38)2p( 4.71) N 2 [core]2S( 1.38)2p( 4.71) N 3 [core]2S( 1.38)2p( 4.71) H 4 1S( 0.57) H 5 1S( 0.57) H 6 1S( 0.57) 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 40.69800 1.30200 6 12 0 3 3 3 0.03 2(2) 1.90 40.69800 1.30200 6 12 0 3 3 3 0.03 3(1) 1.80 41.27956 0.72044 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28377 ( 97.613% of 30) ================== ============================ Total Lewis 41.27956 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67718 ( 1.612% of 42) Rydberg non-Lewis 0.04326 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72044 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98494) BD ( 1) N 1 - H 4 ( 71.92%) 0.8480* N 1 s( 22.80%)p 3.38( 77.17%)d 0.00( 0.03%) -0.0002 0.4774 -0.0113 0.0006 0.0000 0.0000 0.8783 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 2. (1.98437) BD ( 1) N 1 - B 9 ( 76.47%) 0.8745* N 1 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3377 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3932 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0274 -0.0206 3. (1.82088) BD ( 2) N 1 - B 9 ( 88.21%) 0.9392* N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0005 -0.0046 0.0000 0.0000 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0573 0.0220 0.0000 0.0000 4. (1.98437) BD ( 1) N 1 - B 11 ( 76.47%) 0.8745* N 1 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3377 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3932 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0274 0.0206 5. (1.98494) BD ( 1) N 2 - H 5 ( 71.92%) 0.8480* N 2 s( 22.80%)p 3.38( 77.17%)d 0.00( 0.03%) -0.0002 0.4774 -0.0113 0.0006 0.7607 0.0113 -0.4392 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 ( 28.08%) 0.5299* H 5 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 6. (1.98437) BD ( 1) N 2 - B 7 ( 76.47%) 0.8745* N 2 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6460 -0.0138 0.4435 0.0078 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0027 0.0085 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0084 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 7. (1.82088) BD ( 2) N 2 - B 7 ( 88.21%) 0.9392* N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0042 0.0019 0.0000 0.0000 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0477 0.0386 0.0000 0.0000 8. (1.98437) BD ( 1) N 2 - B 9 ( 76.47%) 0.8745* N 2 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0611 0.0137 0.7812 -0.0080 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0225 0.0359 -0.8254 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0448 -0.0206 9. (1.98494) BD ( 1) N 3 - H 6 ( 71.92%) 0.8480* N 3 s( 22.80%)p 3.38( 77.17%)d 0.00( 0.03%) 0.0002 -0.4774 0.0113 -0.0006 0.7607 0.0113 0.4392 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 10. (1.98437) BD ( 1) N 3 - B 7 ( 76.47%) 0.8745* N 3 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6460 0.0138 0.4435 0.0078 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0027 0.0085 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7036 0.0572 -0.4321 0.0084 0.0000 0.0000 0.0417 0.0000 0.0000 -0.0175 0.0206 11. (1.98437) BD ( 1) N 3 - B 11 ( 76.47%) 0.8745* N 3 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0611 -0.0137 0.7812 -0.0080 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0225 -0.0359 -0.8254 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0448 -0.0206 12. (1.82088) BD ( 2) N 3 - B 11 ( 88.21%) 0.9392* N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0037 0.0027 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 -0.0315 0.0000 0.0096 -0.0606 0.0000 0.0000 13. (1.98670) BD ( 1) B 7 - H 8 ( 45.97%) 0.6780* B 7 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.0000 0.0000 -0.7898 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 54.03%) 0.7350* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 14. (1.98670) BD ( 1) B 9 - H 10 ( 45.97%) 0.6780* B 9 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7350* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 15. (1.98670) BD ( 1) B 11 - H 12 ( 45.97%) 0.6780* B 11 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7350* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 16. (1.99943) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99943) CR ( 1) N 2 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 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99917) 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 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00156) RY*( 1) N 1 s( 0.72%)p99.99( 92.48%)d 9.40( 6.80%) 0.0000 -0.0249 0.0792 -0.0185 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 0.0000 23. (0.00095) RY*( 2) N 1 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0010 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 24. (0.00010) RY*( 3) N 1 s( 81.08%)p 0.00( 0.12%)d 0.23( 18.80%) 0.0000 -0.0044 0.8795 0.1928 0.0000 0.0000 0.0050 0.0341 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3797 -0.2095 25. (0.00009) RY*( 4) N 1 s( 0.00%)p 1.00( 58.01%)d 0.72( 41.99%) 26. (0.00004) RY*( 5) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00003) RY*( 6) N 1 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 28. (0.00002) RY*( 7) N 1 s( 99.66%)p 0.00( 0.12%)d 0.00( 0.23%) 29. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 41.99%)d 1.38( 58.01%) 30. (0.00001) RY*( 9) N 1 s( 13.25%)p 0.54( 7.22%)d 6.00( 79.53%) 31. (0.00001) RY*(10) N 1 s( 5.36%)p 0.01( 0.04%)d17.64( 94.60%) 32. (0.00156) RY*( 1) N 2 s( 0.72%)p99.99( 92.48%)d 9.40( 6.80%) 0.0000 -0.0249 0.0792 -0.0185 0.0034 0.8328 -0.0020 -0.4808 0.0000 0.0000 0.2258 0.0000 0.0000 -0.1303 0.0000 33. (0.00095) RY*( 2) N 2 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 34. (0.00010) RY*( 3) N 2 s( 81.08%)p 0.00( 0.12%)d 0.23( 18.80%) 0.0000 -0.0044 0.8795 0.1928 0.0043 0.0295 -0.0025 -0.0170 0.0000 0.0000 -0.3288 0.0000 0.0000 0.1898 -0.2095 35. (0.00009) RY*( 4) N 2 s( 0.00%)p 1.00( 58.01%)d 0.72( 41.99%) 36. (0.00004) RY*( 5) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00003) RY*( 6) N 2 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 38. (0.00002) RY*( 7) N 2 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 39. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 41.99%)d 1.38( 58.01%) 40. (0.00001) RY*( 9) N 2 s( 13.29%)p 0.54( 7.23%)d 5.98( 79.48%) 41. (0.00001) RY*(10) N 2 s( 5.31%)p 0.01( 0.03%)d17.83( 94.66%) 42. (0.00156) RY*( 1) N 3 s( 0.72%)p99.99( 92.48%)d 9.40( 6.80%) 0.0000 -0.0249 0.0792 -0.0185 -0.0034 -0.8328 -0.0020 -0.4808 0.0000 0.0000 -0.2258 0.0000 0.0000 -0.1303 0.0000 43. (0.00095) RY*( 2) N 3 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 44. (0.00010) RY*( 3) N 3 s( 81.08%)p 0.00( 0.12%)d 0.23( 18.80%) 0.0000 -0.0044 0.8795 0.1928 -0.0043 -0.0295 -0.0025 -0.0170 0.0000 0.0000 0.3288 0.0000 0.0000 0.1898 -0.2095 45. (0.00009) RY*( 4) N 3 s( 0.00%)p 1.00( 58.01%)d 0.72( 41.99%) 46. (0.00004) RY*( 5) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00003) RY*( 6) N 3 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 48. (0.00002) RY*( 7) N 3 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 49. (0.00000) RY*( 8) N 3 s( 0.00%)p 1.00( 41.99%)d 1.38( 58.01%) 50. (0.00001) RY*( 9) N 3 s( 13.29%)p 0.54( 7.23%)d 5.98( 79.48%) 51. (0.00001) RY*(10) N 3 s( 5.31%)p 0.01( 0.03%)d17.83( 94.66%) 52. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1195 0.0000 53. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 54. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 55. (0.00001) RY*( 4) H 4 s( 1.52%)p64.95( 98.48%) 56. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1035 -0.0598 0.0000 57. (0.00039) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 58. (0.00035) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 59. (0.00001) RY*( 4) H 5 s( 1.52%)p64.95( 98.48%) 60. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1035 -0.0598 0.0000 61. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 62. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 63. (0.00001) RY*( 4) H 6 s( 1.52%)p64.95( 98.48%) 64. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -0.0479 65. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0137 0.0000 0.0000 0.0000 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 -0.0476 0.0162 0.0000 0.9987 0.0093 0.0000 0.0000 67. (0.00072) RY*( 4) B 7 s( 86.70%)p 0.03( 3.03%)d 0.12( 10.28%) 0.0000 0.0145 0.9310 0.0055 0.0000 0.0000 0.0298 -0.1714 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3191 0.0306 68. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0576 -0.0184 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 69. (0.00021) RY*( 6) B 7 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1350 0.9216 0.0000 0.0000 -0.0077 0.1351 0.0000 0.0000 0.0000 0.0000 0.0000 0.3376 0.0135 70. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.36%)d 0.58( 36.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7960 0.0000 -0.0184 0.6050 0.0000 0.0000 71. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 36.76%)d 1.72( 63.24%) 72. (0.00000) RY*( 9) B 7 s( 26.29%)p 0.57( 14.96%)d 2.23( 58.75%) 73. (0.00001) RY*(10) B 7 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 74. (0.00026) RY*( 1) H 8 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0349 0.0000 75. (0.00001) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 76. (0.00001) RY*( 3) H 8 s( 0.16%)p99.99( 99.84%) 77. (0.00001) RY*( 4) H 8 s( 0.00%)p 1.00(100.00%) 78. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3830 0.0000 0.0000 0.2211 -0.0479 79. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0068 0.0000 0.0000 0.0119 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 -0.0476 0.0162 0.0000 -0.5074 0.8602 0.0000 0.0000 81. (0.00072) RY*( 4) B 9 s( 86.70%)p 0.03( 3.03%)d 0.12( 10.28%) 0.0000 0.0145 0.9310 0.0055 -0.0258 0.1484 -0.0149 0.0857 0.0000 0.0000 0.2764 0.0000 0.0000 0.1596 0.0306 82. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.0092 -0.0499 -0.0160 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 83. (0.00021) RY*( 6) B 9 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1350 0.9216 0.0067 -0.1170 0.0038 -0.0675 0.0000 0.0000 -0.2924 0.0000 0.0000 -0.1688 0.0135 84. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.36%)d 0.58( 36.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7960 0.0000 -0.5148 -0.3185 0.0000 0.0000 85. (0.00000) RY*( 8) B 9 s( 26.28%)p 0.57( 15.00%)d 2.23( 58.72%) 86. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.76%)d 1.72( 63.24%) 87. (0.00001) RY*(10) B 9 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 88. (0.00026) RY*( 1) H 10 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0302 0.0174 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. (0.00332) RY*( 1) B 11 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3830 0.0000 0.0000 0.2211 -0.0479 93. (0.00272) 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 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0068 0.0000 0.0000 0.0119 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 0.0476 -0.0162 0.0000 0.4913 0.8696 0.0000 0.0000 95. (0.00072) RY*( 4) B 11 s( 86.70%)p 0.03( 3.03%)d 0.12( 10.28%) 0.0000 0.0145 0.9310 0.0055 0.0258 -0.1484 -0.0149 0.0857 0.0000 0.0000 -0.2764 0.0000 0.0000 0.1596 0.0306 96. (0.00042) RY*( 5) B 11 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0092 -0.0499 -0.0160 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 97. (0.00021) RY*( 6) B 11 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1350 0.9216 -0.0067 0.1170 0.0038 -0.0675 0.0000 0.0000 0.2924 0.0000 0.0000 -0.1688 0.0135 98. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.36%)d 0.58( 36.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7960 0.0000 0.5332 -0.2865 0.0000 0.0000 99. (0.00000) RY*( 8) B 11 s( 26.28%)p 0.57( 15.00%)d 2.23( 58.72%) 100. (0.00000) RY*( 9) B 11 s( 0.00%)p 1.00( 36.76%)d 1.72( 63.24%) 101. (0.00001) RY*(10) B 11 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 102. (0.00026) RY*( 1) H 12 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0302 0.0174 0.0000 103. (0.00001) RY*( 2) H 12 s( 0.12%)p99.99( 99.88%) 104. (0.00001) RY*( 3) H 12 s( 0.04%)p99.99( 99.96%) 105. (0.00001) RY*( 4) H 12 s( 0.00%)p 1.00(100.00%) 106. (0.01235) BD*( 1) N 1 - H 4 ( 28.08%) 0.5299* N 1 s( 22.80%)p 3.38( 77.17%)d 0.00( 0.03%) 0.0002 -0.4774 0.0113 -0.0006 0.0000 0.0000 -0.8783 -0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.0119 ( 71.92%) -0.8480* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 0.0295 0.0000 107. (0.01540) BD*( 1) N 1 - B 9 ( 23.53%) 0.4851* N 1 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.7071 0.0001 0.3377 -0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0044 0.0085 ( 76.47%) -0.8745* B 9 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7260 0.0213 -0.3932 -0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0274 0.0206 108. (0.17644) BD*( 2) N 1 - B 9 ( 11.79%) 0.3433* N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0005 0.0046 0.0000 0.0000 ( 88.21%) -0.9392* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0573 -0.0220 0.0000 0.0000 109. (0.01540) BD*( 1) N 1 - B 11 ( 23.53%) 0.4851* N 1 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.7071 0.0001 -0.3377 0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 0.0044 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7260 0.0213 0.3932 0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 0.0274 -0.0206 110. (0.01235) BD*( 1) N 2 - H 5 ( 28.08%) 0.5299* N 2 s( 22.80%)p 3.38( 77.17%)d 0.00( 0.03%) 0.0002 -0.4774 0.0113 -0.0006 -0.7607 -0.0113 0.4392 0.0065 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0061 0.0119 ( 71.92%) -0.8480* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0256 -0.0148 0.0000 111. (0.01540) BD*( 1) N 2 - B 7 ( 23.53%) 0.4851* N 2 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6460 0.0138 -0.4435 -0.0078 0.0000 0.0000 0.0067 0.0000 0.0000 0.0027 -0.0085 ( 76.47%) -0.8745* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7036 0.0572 0.4321 -0.0084 0.0000 0.0000 0.0417 0.0000 0.0000 0.0175 -0.0206 112. (0.17644) BD*( 2) N 2 - B 7 ( 11.79%) 0.3433* N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0042 -0.0019 0.0000 0.0000 ( 88.21%) -0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0477 -0.0386 0.0000 0.0000 113. (0.01540) BD*( 1) N 2 - B 9 ( 23.53%) 0.4851* N 2 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0611 -0.0137 -0.7812 0.0080 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 9 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0225 -0.0359 0.8254 0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0448 0.0206 114. (0.01235) BD*( 1) N 3 - H 6 ( 28.08%) 0.5299* N 3 s( 22.80%)p 3.38( 77.17%)d 0.00( 0.03%) -0.0002 0.4774 -0.0113 0.0006 -0.7607 -0.0113 -0.4392 -0.0065 0.0000 0.0000 0.0105 0.0000 0.0000 0.0061 -0.0119 ( 71.92%) -0.8480* H 6 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0256 0.0148 0.0000 115. (0.01540) BD*( 1) N 3 - B 7 ( 23.53%) 0.4851* N 3 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6460 -0.0138 -0.4435 -0.0078 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0027 -0.0085 ( 76.47%) -0.8745* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0084 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 116. (0.01540) BD*( 1) N 3 - B 11 ( 23.53%) 0.4851* N 3 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0611 0.0137 -0.7812 0.0080 0.0000 0.0000 0.0010 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0225 0.0359 0.8254 0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 0.0448 0.0206 117. (0.17644) BD*( 2) N 3 - B 11 ( 11.79%) 0.3433* N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0037 -0.0027 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 0.0315 0.0000 -0.0096 0.0606 0.0000 0.0000 118. (0.00614) BD*( 1) B 7 - H 8 ( 54.03%) 0.7350* B 7 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.0000 0.0000 -0.7898 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 45.97%) -0.6780* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 119. (0.00614) BD*( 1) B 9 - H 10 ( 54.03%) 0.7350* B 9 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 120. (0.00614) BD*( 1) B 11 - H 12 ( 54.03%) 0.7350* B 11 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) N 1 - B 9 90.0 331.5 90.0 335.5 4.1 90.0 149.1 2.3 3. BD ( 2) N 1 - B 9 90.0 331.5 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) N 1 - B 11 90.0 208.5 90.0 204.5 4.1 90.0 30.9 2.3 6. BD ( 1) N 2 - B 7 90.0 211.5 90.0 215.5 4.1 90.0 29.1 2.3 7. BD ( 2) N 2 - B 7 90.0 211.5 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) N 2 - B 9 90.0 88.5 90.0 84.5 4.1 90.0 270.9 2.3 10. BD ( 1) N 3 - B 7 90.0 328.5 90.0 324.5 4.1 90.0 150.9 2.3 11. BD ( 1) N 3 - B 11 90.0 91.5 90.0 95.5 4.1 90.0 269.1 2.3 12. BD ( 2) N 3 - B 11 90.0 91.5 0.0 0.0 90.0 0.0 0.0 90.0 108. BD*( 2) N 1 - B 9 90.0 331.5 0.0 0.0 90.0 0.0 0.0 90.0 112. BD*( 2) N 2 - B 7 90.0 211.5 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) N 3 - B 11 90.0 91.5 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - H 4 / 78. RY*( 1) B 9 0.90 1.53 0.033 1. BD ( 1) N 1 - H 4 / 92. RY*( 1) B 11 0.90 1.53 0.033 1. BD ( 1) N 1 - H 4 /107. BD*( 1) N 1 - B 9 1.12 1.12 0.032 1. BD ( 1) N 1 - H 4 /109. BD*( 1) N 1 - B 11 1.12 1.12 0.032 1. BD ( 1) N 1 - H 4 /113. BD*( 1) N 2 - B 9 1.83 1.12 0.040 1. BD ( 1) N 1 - H 4 /116. BD*( 1) N 3 - B 11 1.83 1.12 0.040 2. BD ( 1) N 1 - B 9 / 93. RY*( 2) B 11 1.29 1.12 0.034 2. BD ( 1) N 1 - B 9 /106. BD*( 1) N 1 - H 4 1.65 1.18 0.039 2. BD ( 1) N 1 - B 9 /109. BD*( 1) N 1 - B 11 5.01 1.19 0.069 2. BD ( 1) N 1 - B 9 /110. BD*( 1) N 2 - H 5 1.89 1.18 0.042 2. BD ( 1) N 1 - B 9 /116. BD*( 1) N 3 - B 11 0.64 1.19 0.025 2. BD ( 1) N 1 - B 9 /120. BD*( 1) B 11 - H 12 1.52 1.20 0.038 3. BD ( 2) N 1 - B 9 / 53. RY*( 2) H 4 0.74 2.54 0.040 3. BD ( 2) N 1 - B 9 / 94. RY*( 3) B 11 0.95 1.85 0.039 3. BD ( 2) N 1 - B 9 / 98. RY*( 7) B 11 1.18 1.08 0.033 3. BD ( 2) N 1 - B 9 /108. BD*( 2) N 1 - B 9 0.72 0.33 0.014 3. BD ( 2) N 1 - B 9 /117. BD*( 2) N 3 - B 11 37.57 0.33 0.100 4. BD ( 1) N 1 - B 11 / 79. RY*( 2) B 9 1.29 1.12 0.034 4. BD ( 1) N 1 - B 11 /106. BD*( 1) N 1 - H 4 1.65 1.18 0.039 4. BD ( 1) N 1 - B 11 /107. BD*( 1) N 1 - B 9 5.01 1.19 0.069 4. BD ( 1) N 1 - B 11 /113. BD*( 1) N 2 - B 9 0.64 1.19 0.025 4. BD ( 1) N 1 - B 11 /114. BD*( 1) N 3 - H 6 1.89 1.18 0.042 4. BD ( 1) N 1 - B 11 /119. BD*( 1) B 9 - H 10 1.52 1.20 0.038 5. BD ( 1) N 2 - H 5 / 64. RY*( 1) B 7 0.90 1.53 0.033 5. BD ( 1) N 2 - H 5 / 78. RY*( 1) B 9 0.90 1.53 0.033 5. BD ( 1) N 2 - H 5 /107. BD*( 1) N 1 - B 9 1.83 1.12 0.040 5. BD ( 1) N 2 - H 5 /111. BD*( 1) N 2 - B 7 1.12 1.12 0.032 5. BD ( 1) N 2 - H 5 /113. BD*( 1) N 2 - B 9 1.12 1.12 0.032 5. BD ( 1) N 2 - H 5 /115. BD*( 1) N 3 - B 7 1.83 1.12 0.040 6. BD ( 1) N 2 - B 7 / 79. RY*( 2) B 9 1.29 1.12 0.034 6. BD ( 1) N 2 - B 7 /107. BD*( 1) N 1 - B 9 0.64 1.19 0.025 6. BD ( 1) N 2 - B 7 /110. BD*( 1) N 2 - H 5 1.65 1.18 0.039 6. BD ( 1) N 2 - B 7 /113. BD*( 1) N 2 - B 9 5.01 1.19 0.069 6. BD ( 1) N 2 - B 7 /114. BD*( 1) N 3 - H 6 1.89 1.18 0.042 6. BD ( 1) N 2 - B 7 /119. BD*( 1) B 9 - H 10 1.52 1.20 0.038 7. BD ( 2) N 2 - B 7 / 57. RY*( 2) H 5 0.74 2.54 0.040 7. BD ( 2) N 2 - B 7 / 80. RY*( 3) B 9 0.95 1.85 0.039 7. BD ( 2) N 2 - B 7 / 84. RY*( 7) B 9 1.18 1.08 0.033 7. BD ( 2) N 2 - B 7 /108. BD*( 2) N 1 - B 9 37.57 0.33 0.100 7. BD ( 2) N 2 - B 7 /112. BD*( 2) N 2 - B 7 0.72 0.33 0.014 8. BD ( 1) N 2 - B 9 / 65. RY*( 2) B 7 1.29 1.12 0.034 8. BD ( 1) N 2 - B 9 /106. BD*( 1) N 1 - H 4 1.89 1.18 0.042 8. BD ( 1) N 2 - B 9 /110. BD*( 1) N 2 - H 5 1.65 1.18 0.039 8. BD ( 1) N 2 - B 9 /111. BD*( 1) N 2 - B 7 5.01 1.19 0.069 8. BD ( 1) N 2 - B 9 /115. BD*( 1) N 3 - B 7 0.64 1.19 0.025 8. BD ( 1) N 2 - B 9 /118. BD*( 1) B 7 - H 8 1.52 1.20 0.038 9. BD ( 1) N 3 - H 6 / 64. RY*( 1) B 7 0.90 1.53 0.033 9. BD ( 1) N 3 - H 6 / 92. RY*( 1) B 11 0.90 1.53 0.033 9. BD ( 1) N 3 - H 6 /109. BD*( 1) N 1 - B 11 1.83 1.12 0.040 9. BD ( 1) N 3 - H 6 /111. BD*( 1) N 2 - B 7 1.83 1.12 0.040 9. BD ( 1) N 3 - H 6 /115. BD*( 1) N 3 - B 7 1.12 1.12 0.032 9. BD ( 1) N 3 - H 6 /116. BD*( 1) N 3 - B 11 1.12 1.12 0.032 10. BD ( 1) N 3 - B 7 / 93. RY*( 2) B 11 1.29 1.12 0.034 10. BD ( 1) N 3 - B 7 /109. BD*( 1) N 1 - B 11 0.64 1.19 0.025 10. BD ( 1) N 3 - B 7 /110. BD*( 1) N 2 - H 5 1.89 1.18 0.042 10. BD ( 1) N 3 - B 7 /114. BD*( 1) N 3 - H 6 1.65 1.18 0.039 10. BD ( 1) N 3 - B 7 /116. BD*( 1) N 3 - B 11 5.01 1.19 0.069 10. BD ( 1) N 3 - B 7 /120. BD*( 1) B 11 - H 12 1.52 1.20 0.038 11. BD ( 1) N 3 - B 11 / 65. RY*( 2) B 7 1.29 1.12 0.034 11. BD ( 1) N 3 - B 11 /106. BD*( 1) N 1 - H 4 1.89 1.18 0.042 11. BD ( 1) N 3 - B 11 /111. BD*( 1) N 2 - B 7 0.64 1.19 0.025 11. BD ( 1) N 3 - B 11 /114. BD*( 1) N 3 - H 6 1.65 1.18 0.039 11. BD ( 1) N 3 - B 11 /115. BD*( 1) N 3 - B 7 5.01 1.19 0.069 11. BD ( 1) N 3 - B 11 /118. BD*( 1) B 7 - H 8 1.52 1.20 0.038 12. BD ( 2) N 3 - B 11 / 61. RY*( 2) H 6 0.74 2.54 0.040 12. BD ( 2) N 3 - B 11 / 66. RY*( 3) B 7 0.95 1.85 0.039 12. BD ( 2) N 3 - B 11 / 70. RY*( 7) B 7 1.18 1.08 0.033 12. BD ( 2) N 3 - B 11 /112. BD*( 2) N 2 - B 7 37.57 0.33 0.100 12. BD ( 2) N 3 - B 11 /117. BD*( 2) N 3 - B 11 0.72 0.33 0.014 13. BD ( 1) B 7 - H 8 / 32. RY*( 1) N 2 0.70 1.88 0.032 13. BD ( 1) B 7 - H 8 / 42. RY*( 1) N 3 0.70 1.88 0.032 13. BD ( 1) B 7 - H 8 /113. BD*( 1) N 2 - B 9 3.38 0.91 0.050 13. BD ( 1) B 7 - H 8 /116. BD*( 1) N 3 - B 11 3.38 0.91 0.050 14. BD ( 1) B 9 - H 10 / 22. RY*( 1) N 1 0.70 1.88 0.032 14. BD ( 1) B 9 - H 10 / 32. RY*( 1) N 2 0.70 1.88 0.032 14. BD ( 1) B 9 - H 10 /109. BD*( 1) N 1 - B 11 3.38 0.91 0.050 14. BD ( 1) B 9 - H 10 /111. BD*( 1) N 2 - B 7 3.38 0.91 0.050 15. BD ( 1) B 11 - H 12 / 22. RY*( 1) N 1 0.70 1.88 0.032 15. BD ( 1) B 11 - H 12 / 42. RY*( 1) N 3 0.70 1.88 0.032 15. BD ( 1) B 11 - H 12 /107. BD*( 1) N 1 - B 9 3.38 0.91 0.050 15. BD ( 1) B 11 - H 12 /115. BD*( 1) N 3 - B 7 3.38 0.91 0.050 16. CR ( 1) N 1 / 79. RY*( 2) B 9 1.82 14.56 0.145 16. CR ( 1) N 1 / 93. RY*( 2) B 11 1.82 14.56 0.145 16. CR ( 1) N 1 /107. BD*( 1) N 1 - B 9 0.75 14.64 0.094 16. CR ( 1) N 1 /109. BD*( 1) N 1 - B 11 0.75 14.64 0.094 17. CR ( 1) N 2 / 65. RY*( 2) B 7 1.82 14.56 0.145 17. CR ( 1) N 2 / 79. RY*( 2) B 9 1.82 14.56 0.145 17. CR ( 1) N 2 /111. BD*( 1) N 2 - B 7 0.75 14.64 0.094 17. CR ( 1) N 2 /113. BD*( 1) N 2 - B 9 0.75 14.64 0.094 18. CR ( 1) N 3 / 65. RY*( 2) B 7 1.82 14.56 0.145 18. CR ( 1) N 3 / 93. RY*( 2) B 11 1.82 14.56 0.145 18. CR ( 1) N 3 /115. BD*( 1) N 3 - B 7 0.75 14.64 0.094 18. CR ( 1) N 3 /116. BD*( 1) N 3 - B 11 0.75 14.64 0.094 19. CR ( 1) B 7 /110. BD*( 1) N 2 - H 5 0.94 7.14 0.074 19. CR ( 1) B 7 /113. BD*( 1) N 2 - B 9 2.03 7.16 0.108 19. CR ( 1) B 7 /114. BD*( 1) N 3 - H 6 0.94 7.14 0.074 19. CR ( 1) B 7 /116. BD*( 1) N 3 - B 11 2.03 7.16 0.108 20. CR ( 1) B 9 /106. BD*( 1) N 1 - H 4 0.94 7.14 0.074 20. CR ( 1) B 9 /109. BD*( 1) N 1 - B 11 2.03 7.16 0.108 20. CR ( 1) B 9 /110. BD*( 1) N 2 - H 5 0.94 7.14 0.074 20. CR ( 1) B 9 /111. BD*( 1) N 2 - B 7 2.03 7.16 0.108 21. CR ( 1) B 11 /106. BD*( 1) N 1 - H 4 0.94 7.14 0.074 21. CR ( 1) B 11 /107. BD*( 1) N 1 - B 9 2.03 7.16 0.108 21. CR ( 1) B 11 /114. BD*( 1) N 3 - H 6 0.94 7.14 0.074 21. CR ( 1) B 11 /115. BD*( 1) N 3 - B 7 2.03 7.16 0.108 108. BD*( 2) N 1 - B 9 / 80. RY*( 3) B 9 0.52 1.51 0.084 108. BD*( 2) N 1 - B 9 / 84. RY*( 7) B 9 1.61 0.75 0.104 112. BD*( 2) N 2 - B 7 / 66. RY*( 3) B 7 0.52 1.51 0.084 112. BD*( 2) N 2 - B 7 / 70. RY*( 7) B 7 1.61 0.75 0.104 117. BD*( 2) N 3 - B 11 / 94. RY*( 3) B 11 0.52 1.51 0.084 117. BD*( 2) N 3 - B 11 / 98. RY*( 7) B 11 1.61 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) N 1 - H 4 1.98494 -0.61470 113(v),116(v),107(g),109(g) 78(v),92(v) 2. BD ( 1) N 1 - B 9 1.98437 -0.68881 109(g),110(v),106(g),120(v) 93(v),116(v) 3. BD ( 2) N 1 - B 9 1.82088 -0.27140 117(v),98(v),94(v),53(v) 108(g) 4. BD ( 1) N 1 - B 11 1.98437 -0.68881 107(g),114(v),106(g),119(v) 79(v),113(v) 5. BD ( 1) N 2 - H 5 1.98494 -0.61470 107(v),115(v),111(g),113(g) 64(v),78(v) 6. BD ( 1) N 2 - B 7 1.98437 -0.68881 113(g),114(v),110(g),119(v) 79(v),107(v) 7. BD ( 2) N 2 - B 7 1.82088 -0.27140 108(v),84(v),80(v),57(v) 112(g) 8. BD ( 1) N 2 - B 9 1.98437 -0.68881 111(g),106(v),110(g),118(v) 65(v),115(v) 9. BD ( 1) N 3 - H 6 1.98494 -0.61470 109(v),111(v),115(g),116(g) 64(v),92(v) 10. BD ( 1) N 3 - B 7 1.98437 -0.68881 116(g),110(v),114(g),120(v) 93(v),109(v) 11. BD ( 1) N 3 - B 11 1.98437 -0.68881 115(g),106(v),114(g),118(v) 65(v),111(v) 12. BD ( 2) N 3 - B 11 1.82088 -0.27140 112(v),70(v),66(v),61(v) 117(g) 13. BD ( 1) B 7 - H 8 1.98670 -0.40394 113(v),116(v),32(v),42(v) 14. BD ( 1) B 9 - H 10 1.98670 -0.40394 109(v),111(v),22(v),32(v) 15. BD ( 1) B 11 - H 12 1.98670 -0.40394 107(v),115(v),22(v),42(v) 16. CR ( 1) N 1 1.99943 -14.13088 79(v),93(v),107(g),109(g) 17. CR ( 1) N 2 1.99943 -14.13088 65(v),79(v),111(g),113(g) 18. CR ( 1) N 3 1.99943 -14.13088 65(v),93(v),115(g),116(g) 19. CR ( 1) B 7 1.99917 -6.65238 113(v),116(v),110(v),114(v) 20. CR ( 1) B 9 1.99917 -6.65238 109(v),111(v),106(v),110(v) 21. CR ( 1) B 11 1.99917 -6.65238 107(v),115(v),106(v),114(v) 22. RY*( 1) N 1 0.00156 1.47238 23. RY*( 2) N 1 0.00095 1.19054 24. RY*( 3) N 1 0.00010 2.12739 25. RY*( 4) N 1 0.00009 1.25375 26. RY*( 5) N 1 0.00004 1.98347 27. RY*( 6) N 1 0.00003 2.50507 28. RY*( 7) N 1 0.00002 3.43868 29. RY*( 8) N 1 0.00000 1.51023 30. RY*( 9) N 1 0.00001 2.49553 31. RY*( 10) N 1 0.00001 2.22031 32. RY*( 1) N 2 0.00156 1.47238 33. RY*( 2) N 2 0.00095 1.19054 34. RY*( 3) N 2 0.00010 2.12739 35. RY*( 4) N 2 0.00009 1.25375 36. RY*( 5) N 2 0.00004 1.98347 37. RY*( 6) N 2 0.00003 2.50507 38. RY*( 7) N 2 0.00002 3.44220 39. RY*( 8) N 2 0.00000 1.51023 40. RY*( 9) N 2 0.00001 2.49078 41. RY*( 10) N 2 0.00001 2.22155 42. RY*( 1) N 3 0.00156 1.47238 43. RY*( 2) N 3 0.00095 1.19054 44. RY*( 3) N 3 0.00010 2.12739 45. RY*( 4) N 3 0.00009 1.25375 46. RY*( 5) N 3 0.00004 1.98347 47. RY*( 6) N 3 0.00003 2.50507 48. RY*( 7) N 3 0.00002 3.44220 49. RY*( 8) N 3 0.00000 1.51023 50. RY*( 9) N 3 0.00001 2.49078 51. RY*( 10) N 3 0.00001 2.22155 52. RY*( 1) H 4 0.00102 0.69921 53. RY*( 2) H 4 0.00039 2.26810 54. RY*( 3) H 4 0.00035 2.51083 55. RY*( 4) H 4 0.00001 3.01243 56. RY*( 1) H 5 0.00102 0.69921 57. RY*( 2) H 5 0.00039 2.26810 58. RY*( 3) H 5 0.00035 2.51083 59. RY*( 4) H 5 0.00001 3.01243 60. RY*( 1) H 6 0.00102 0.69921 61. RY*( 2) H 6 0.00039 2.26810 62. RY*( 3) H 6 0.00035 2.51083 63. RY*( 4) H 6 0.00001 3.01243 64. RY*( 1) B 7 0.00332 0.91855 65. RY*( 2) B 7 0.00272 0.42625 66. RY*( 3) B 7 0.00202 1.57576 67. RY*( 4) B 7 0.00072 0.92339 68. RY*( 5) B 7 0.00042 2.00915 69. RY*( 6) B 7 0.00021 2.78023 70. RY*( 7) B 7 0.00012 0.80939 71. RY*( 8) B 7 0.00000 1.14539 72. RY*( 9) B 7 0.00000 2.16809 73. RY*( 10) B 7 0.00001 1.88920 74. RY*( 1) H 8 0.00026 0.73514 75. RY*( 2) H 8 0.00001 2.39945 76. RY*( 3) H 8 0.00001 2.96286 77. RY*( 4) H 8 0.00001 2.22596 78. RY*( 1) B 9 0.00332 0.91855 79. RY*( 2) B 9 0.00272 0.42625 80. RY*( 3) B 9 0.00202 1.57576 81. RY*( 4) B 9 0.00072 0.92339 82. RY*( 5) B 9 0.00042 2.00915 83. RY*( 6) B 9 0.00021 2.78023 84. RY*( 7) B 9 0.00012 0.80939 85. RY*( 8) B 9 0.00000 2.16574 86. RY*( 9) B 9 0.00000 1.14539 87. RY*( 10) B 9 0.00001 1.89155 88. RY*( 1) H 10 0.00026 0.73514 89. RY*( 2) H 10 0.00001 2.82210 90. RY*( 3) H 10 0.00001 2.54021 91. RY*( 4) H 10 0.00001 2.22596 92. RY*( 1) B 11 0.00332 0.91855 93. RY*( 2) B 11 0.00272 0.42625 94. RY*( 3) B 11 0.00202 1.57576 95. RY*( 4) B 11 0.00072 0.92339 96. RY*( 5) B 11 0.00042 2.00915 97. RY*( 6) B 11 0.00021 2.78023 98. RY*( 7) B 11 0.00012 0.80939 99. RY*( 8) B 11 0.00000 2.16574 100. RY*( 9) B 11 0.00000 1.14539 101. RY*( 10) B 11 0.00001 1.89155 102. RY*( 1) H 12 0.00026 0.73514 103. RY*( 2) H 12 0.00001 2.82210 104. RY*( 3) H 12 0.00001 2.54021 105. RY*( 4) H 12 0.00001 2.22596 106. BD*( 1) N 1 - H 4 0.01235 0.49131 107. BD*( 1) N 1 - B 9 0.01540 0.50545 108. BD*( 2) N 1 - B 9 0.17644 0.06328 112(v),117(v),84(g),80(g) 109. BD*( 1) N 1 - B 11 0.01540 0.50545 110. BD*( 1) N 2 - H 5 0.01235 0.49131 111. BD*( 1) N 2 - B 7 0.01540 0.50545 112. BD*( 2) N 2 - B 7 0.17644 0.06328 117(v),108(v),70(g),66(g) 113. BD*( 1) N 2 - B 9 0.01540 0.50545 114. BD*( 1) N 3 - H 6 0.01235 0.49131 115. BD*( 1) N 3 - B 7 0.01540 0.50545 116. BD*( 1) N 3 - B 11 0.01540 0.50545 117. BD*( 2) N 3 - B 11 0.17644 0.06328 112(v),108(v),98(g),94(g) 118. BD*( 1) B 7 - H 8 0.00614 0.50963 119. BD*( 1) B 9 - H 10 0.00614 0.50963 120. BD*( 1) B 11 - H 12 0.00614 0.50963 ------------------------------- Total Lewis 41.27956 ( 98.2847%) Valence non-Lewis 0.67718 ( 1.6123%) Rydberg non-Lewis 0.04326 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.5654 -10.8953 -10.8953 -0.0239 -0.0239 -0.0187 Low frequencies --- 289.1233 289.1233 404.0960 Diagonal vibrational polarizability: 7.3553270 7.3546812 14.1560960 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 -- 289.1232 289.1232 404.0960 Red. masses -- 2.9271 2.9271 1.9266 Frc consts -- 0.1442 0.1442 0.1854 IR Inten -- 0.0000 0.0000 23.7380 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.16 0.00 0.00 -0.18 0.00 0.00 0.13 2 7 0.00 0.00 -0.08 0.00 0.00 0.23 0.00 0.00 0.13 3 7 0.00 0.00 0.24 0.00 0.00 -0.05 0.00 0.00 0.13 4 1 0.00 0.00 -0.18 0.00 0.00 -0.20 0.00 0.00 -0.16 5 1 0.00 0.00 -0.09 0.00 0.00 0.26 0.00 0.00 -0.16 6 1 0.00 0.00 0.26 0.00 0.00 -0.05 0.00 0.00 -0.16 7 5 0.00 0.00 -0.15 0.00 0.00 -0.17 0.00 0.00 -0.10 8 1 0.00 0.00 -0.46 0.00 0.00 -0.52 0.00 0.00 -0.53 9 5 0.00 0.00 0.22 0.00 0.00 -0.05 0.00 0.00 -0.10 10 1 0.00 0.00 0.68 0.00 0.00 -0.14 0.00 0.00 -0.53 11 5 0.00 0.00 -0.07 0.00 0.00 0.21 0.00 0.00 -0.10 12 1 0.00 0.00 -0.22 0.00 0.00 0.66 0.00 0.00 -0.53 4 5 6 E' E' E" Frequencies -- 524.9554 524.9554 709.3292 Red. masses -- 6.4521 6.4521 1.1573 Frc consts -- 1.0476 1.0476 0.3431 IR Inten -- 0.6313 0.6309 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 -0.18 0.01 0.00 0.00 0.37 0.00 0.00 0.00 0.06 2 7 0.22 -0.24 0.00 -0.24 -0.04 0.00 0.00 0.00 0.02 3 7 0.23 0.24 0.00 0.23 -0.05 0.00 0.00 0.00 -0.07 4 1 0.18 0.01 0.00 0.00 0.36 0.00 0.00 0.00 -0.60 5 1 0.31 -0.07 0.00 -0.08 0.23 0.00 0.00 0.00 -0.16 6 1 0.32 0.08 0.00 0.07 0.22 0.00 0.00 0.00 0.76 7 5 0.13 -0.01 0.00 0.00 -0.36 0.00 0.00 0.00 -0.04 8 1 -0.25 -0.01 0.00 0.00 -0.36 0.00 0.00 0.00 0.10 9 5 -0.24 -0.21 0.00 -0.21 0.01 0.00 0.00 0.00 0.05 10 1 -0.33 -0.05 0.00 -0.04 -0.28 0.00 0.00 0.00 -0.13 11 5 -0.23 0.21 0.00 0.22 0.00 0.00 0.00 0.00 -0.01 12 1 -0.33 0.04 0.00 0.05 -0.28 0.00 0.00 0.00 0.03 7 8 9 E" A2" A1' Frequencies -- 709.3292 731.3284 864.6932 Red. masses -- 1.1573 1.2621 7.4086 Frc consts -- 0.3431 0.3977 3.2637 IR Inten -- 0.0000 59.9761 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.41 0.00 2 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.35 -0.20 0.00 3 7 0.00 0.00 0.02 0.00 0.00 0.02 -0.35 -0.20 0.00 4 1 0.00 0.00 -0.53 0.00 0.00 0.56 0.00 0.41 0.00 5 1 0.00 0.00 0.78 0.00 0.00 0.56 0.36 -0.21 0.00 6 1 0.00 0.00 -0.25 0.00 0.00 0.56 -0.36 -0.21 0.00 7 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 -0.01 0.00 8 1 0.00 0.00 0.09 0.00 0.00 0.08 0.00 -0.02 0.00 9 5 0.00 0.00 -0.02 0.00 0.00 -0.09 0.01 0.00 0.00 10 1 0.00 0.00 0.04 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 -0.01 0.00 0.00 12 1 0.00 0.00 -0.13 0.00 0.00 0.08 -0.02 0.01 0.00 10 11 12 E" E" A2" Frequencies -- 927.6807 927.6807 936.9722 Red. masses -- 1.4792 1.4792 1.4549 Frc consts -- 0.7500 0.7500 0.7526 IR Inten -- 0.0000 0.0000 235.7394 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.06 2 7 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.06 3 7 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.06 4 1 0.00 0.00 -0.17 0.00 0.00 -0.06 0.00 0.00 -0.28 5 1 0.00 0.00 0.03 0.00 0.00 0.18 0.00 0.00 -0.28 6 1 0.00 0.00 0.14 0.00 0.00 -0.12 0.00 0.00 -0.28 7 5 0.00 0.00 0.16 0.00 0.00 0.06 0.00 0.00 -0.10 8 1 0.00 0.00 -0.73 0.00 0.00 -0.27 0.00 0.00 0.49 9 5 0.00 0.00 -0.13 0.00 0.00 0.11 0.00 0.00 -0.10 10 1 0.00 0.00 0.60 0.00 0.00 -0.49 0.00 0.00 0.49 11 5 0.00 0.00 -0.03 0.00 0.00 -0.16 0.00 0.00 -0.10 12 1 0.00 0.00 0.13 0.00 0.00 0.77 0.00 0.00 0.49 13 14 15 E' E' A1' Frequencies -- 944.7464 944.7464 945.0911 Red. masses -- 1.6460 1.6460 5.7221 Frc consts -- 0.8656 0.8656 3.0113 IR Inten -- 0.0046 0.0045 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 -0.06 0.00 0.03 0.07 0.00 0.00 0.01 0.00 2 7 0.00 0.05 0.00 -0.08 0.03 0.00 0.01 0.00 0.00 3 7 -0.08 -0.03 0.00 0.01 -0.05 0.00 -0.01 0.00 0.00 4 1 0.24 -0.06 0.00 0.22 0.07 0.00 0.00 -0.01 0.00 5 1 0.13 0.28 0.00 -0.13 -0.04 0.00 -0.01 0.01 0.00 6 1 -0.12 0.01 0.00 0.14 -0.28 0.00 0.01 0.01 0.00 7 5 0.08 -0.09 0.00 0.07 0.10 0.00 0.00 0.40 0.00 8 1 0.52 -0.09 0.00 0.48 0.10 0.00 0.00 0.42 0.00 9 5 -0.12 -0.04 0.00 0.03 -0.11 0.00 -0.34 -0.20 0.00 10 1 -0.19 0.07 0.00 0.32 -0.61 0.00 -0.36 -0.21 0.00 11 5 0.02 0.11 0.00 -0.13 0.03 0.00 0.34 -0.20 0.00 12 1 0.30 0.60 0.00 -0.22 -0.12 0.00 0.36 -0.21 0.00 16 17 18 A2' E' E' Frequencies -- 1051.9418 1080.8534 1080.8534 Red. masses -- 1.0305 1.2595 1.2595 Frc consts -- 0.6719 0.8669 0.8669 IR Inten -- 0.0000 0.2063 0.2066 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.00 0.00 0.09 0.00 0.00 -0.01 -0.04 0.00 2 7 0.01 0.02 0.00 0.00 0.06 0.00 0.06 0.06 0.00 3 7 0.01 -0.02 0.00 -0.01 -0.05 0.00 -0.06 0.07 0.00 4 1 -0.30 0.00 0.00 0.61 0.00 0.00 -0.08 -0.04 0.00 5 1 0.15 0.26 0.00 0.16 0.34 0.00 0.27 0.42 0.00 6 1 0.15 -0.26 0.00 0.09 -0.23 0.00 -0.30 0.49 0.00 7 5 0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.05 0.00 8 1 -0.49 0.00 0.00 -0.51 -0.01 0.00 0.06 -0.05 0.00 9 5 0.00 0.01 0.00 -0.05 -0.02 0.00 -0.01 -0.03 0.00 10 1 0.25 -0.43 0.00 -0.14 0.15 0.00 0.22 -0.42 0.00 11 5 0.00 -0.01 0.00 -0.04 0.01 0.00 0.02 -0.03 0.00 12 1 0.25 0.43 0.00 -0.19 -0.25 0.00 -0.18 -0.37 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.9764 1314.3576 1400.4385 Red. masses -- 4.3134 1.4716 1.9476 Frc consts -- 3.9454 1.4979 2.2505 IR Inten -- 0.0000 0.0000 10.8234 Atom AN X Y Z X Y Z X Y Z 1 7 0.15 0.00 0.00 -0.11 0.00 0.00 0.07 0.00 0.00 2 7 -0.07 -0.13 0.00 0.05 0.09 0.00 -0.04 0.07 0.00 3 7 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.05 -0.07 0.00 4 1 0.39 0.00 0.00 0.51 0.00 0.00 -0.61 0.00 0.00 5 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 -0.23 -0.24 0.00 6 1 -0.19 0.33 0.00 -0.26 0.44 0.00 -0.21 0.21 0.00 7 5 0.29 0.00 0.00 -0.01 0.00 0.00 0.20 0.00 0.00 8 1 -0.28 0.00 0.00 -0.24 0.00 0.00 -0.47 0.00 0.00 9 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.01 -0.12 0.00 10 1 0.14 -0.25 0.00 0.12 -0.21 0.00 -0.19 0.14 0.00 11 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.00 0.13 0.00 12 1 0.14 0.25 0.00 0.12 0.21 0.00 -0.20 -0.17 0.00 22 23 24 E' E' E' Frequencies -- 1400.4385 1492.7170 1492.7170 Red. masses -- 1.9476 4.2365 4.2365 Frc consts -- 2.2505 5.5618 5.5618 IR Inten -- 10.8198 493.9581 493.9233 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.08 0.00 0.28 0.00 0.00 0.01 0.09 0.00 2 7 -0.07 -0.03 0.00 0.14 0.07 0.00 0.09 0.24 0.00 3 7 0.07 -0.04 0.00 0.14 -0.09 0.00 -0.08 0.23 0.00 4 1 -0.02 0.09 0.00 -0.61 0.00 0.00 -0.02 0.09 0.00 5 1 0.22 0.47 0.00 -0.07 -0.29 0.00 -0.31 -0.44 0.00 6 1 -0.23 0.49 0.00 -0.09 0.32 0.00 0.30 -0.42 0.00 7 5 0.01 0.08 0.00 -0.26 0.01 0.00 -0.01 -0.17 0.00 8 1 -0.02 0.10 0.00 0.25 0.01 0.00 0.01 -0.20 0.00 9 5 0.12 -0.14 0.00 -0.20 0.05 0.00 0.03 -0.24 0.00 10 1 -0.16 0.38 0.00 -0.08 -0.20 0.00 -0.20 0.13 0.00 11 5 -0.12 -0.13 0.00 -0.19 -0.03 0.00 -0.05 -0.24 0.00 12 1 0.15 0.37 0.00 -0.09 0.19 0.00 0.19 0.14 0.00 25 26 27 E' E' A1' Frequencies -- 2640.6908 2640.6908 2650.6070 Red. masses -- 1.0987 1.0987 1.1010 Frc consts -- 4.5141 4.5141 4.5573 IR Inten -- 283.5386 283.5261 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 6 1 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 7 5 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 8 1 0.00 0.45 0.00 0.00 0.67 0.00 0.00 -0.57 0.00 9 5 0.03 0.02 0.00 -0.06 -0.03 0.00 -0.05 -0.03 0.00 10 1 -0.31 -0.18 0.00 0.63 0.36 0.00 0.50 0.29 0.00 11 5 0.07 -0.04 0.00 0.00 0.00 0.00 0.05 -0.03 0.00 12 1 -0.70 0.41 0.00 0.05 -0.03 0.00 -0.50 0.29 0.00 28 29 30 A1' E' E' Frequencies -- 3640.8517 3642.6780 3642.6780 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4099 8.4130 8.4130 IR Inten -- 0.0000 39.5425 39.5435 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 2 7 -0.04 0.02 0.00 -0.05 0.03 0.00 -0.02 0.01 0.00 3 7 0.04 0.02 0.00 -0.01 0.00 0.00 -0.05 -0.03 0.00 4 1 0.00 0.58 0.00 0.00 -0.64 0.00 0.00 0.50 0.00 5 1 0.50 -0.29 0.00 0.66 -0.38 0.00 0.26 -0.15 0.00 6 1 -0.50 -0.29 0.00 0.10 0.06 0.00 0.70 0.40 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 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 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 -- 342.47196 342.47196 684.94392 X -0.61631 0.78751 0.00000 Y 0.78751 0.61631 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25291 0.25291 0.12645 Rotational constants (GHZ): 5.26975 5.26975 2.63487 Zero-point vibrational energy 245786.8 (Joules/Mol) 58.74445 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.98 415.98 581.40 755.29 755.29 (Kelvin) 1020.57 1020.57 1052.22 1244.10 1334.72 1334.72 1348.09 1359.28 1359.28 1359.77 1513.51 1555.11 1555.11 1792.68 1891.07 2014.92 2014.92 2147.68 2147.68 3799.36 3799.36 3813.63 5238.37 5240.99 5240.99 Zero-point correction= 0.093615 (Hartree/Particle) Thermal correction to Energy= 0.098828 Thermal correction to Enthalpy= 0.099772 Thermal correction to Gibbs Free Energy= 0.067179 Sum of electronic and zero-point Energies= -242.590972 Sum of electronic and thermal Energies= -242.585760 Sum of electronic and thermal Enthalpies= -242.584815 Sum of electronic and thermal Free Energies= -242.617408 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.016 20.450 68.598 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.238 14.488 7.177 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 Vibration 3 0.769 1.461 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 0.125804D-30 -30.900306 -71.150583 Total V=0 0.144419D+13 12.159624 27.998568 Vib (Bot) 0.259232D-42 -42.586312 -98.058607 Vib (Bot) 1 0.661741D+00 -0.179312 -0.412881 Vib (Bot) 2 0.661741D+00 -0.179312 -0.412881 Vib (Bot) 3 0.439748D+00 -0.356796 -0.821553 Vib (Bot) 4 0.306082D+00 -0.514163 -1.183903 Vib (Bot) 5 0.306082D+00 -0.514163 -1.183903 Vib (V=0) 0.297589D+01 0.473617 1.090544 Vib (V=0) 1 0.132940D+01 0.123655 0.284726 Vib (V=0) 2 0.132940D+01 0.123655 0.284726 Vib (V=0) 3 0.116587D+01 0.066649 0.153465 Vib (V=0) 4 0.108625D+01 0.035929 0.082729 Vib (V=0) 5 0.108625D+01 0.035929 0.082729 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169102D+05 4.228148 9.735670 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000321066 0.000000000 2 7 0.000278051 -0.000160533 0.000000000 3 7 -0.000278051 -0.000160533 0.000000000 4 1 0.000000000 -0.000037795 0.000000000 5 1 -0.000032731 0.000018897 0.000000000 6 1 0.000032731 0.000018897 0.000000000 7 5 0.000000000 0.000182553 0.000000000 8 1 0.000000000 -0.000055436 0.000000000 9 5 -0.000158096 -0.000091276 0.000000000 10 1 0.000048009 0.000027718 0.000000000 11 5 0.000158096 -0.000091276 0.000000000 12 1 -0.000048009 0.000027718 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321066 RMS 0.000108363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00859 0.00859 0.01376 0.02647 0.03931 Eigenvalues --- 0.03931 0.04350 0.04716 0.04716 0.05461 Eigenvalues --- 0.05461 0.08139 0.08139 0.13848 0.16562 Eigenvalues --- 0.16562 0.17016 0.17475 0.22367 0.32876 Eigenvalues --- 0.32876 0.60022 0.60022 0.71556 0.74295 Eigenvalues --- 0.99863 0.99863 1.15128 1.15128 1.15353 Angle between quadratic step and forces= 43.64 degrees. ClnCor: largest displacement from symmetrization is 6.44D-12 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 5. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 2.66280 0.00032 0.00000 0.00068 0.00068 2.66348 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.30606 0.00028 0.00000 0.00059 0.00059 2.30664 Y2 -1.33140 -0.00016 0.00000 -0.00034 -0.00034 -1.33174 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -2.30606 -0.00028 0.00000 -0.00059 -0.00059 -2.30664 Y3 -1.33140 -0.00016 0.00000 -0.00034 -0.00034 -1.33174 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 4.57099 -0.00004 0.00000 0.00055 0.00055 4.57154 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 3.95859 -0.00003 0.00000 0.00048 0.00048 3.95907 Y5 -2.28549 0.00002 0.00000 -0.00028 -0.00028 -2.28577 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -3.95859 0.00003 0.00000 -0.00048 -0.00048 -3.95907 Y6 -2.28549 0.00002 0.00000 -0.00028 -0.00028 -2.28577 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.74195 0.00018 0.00000 0.00033 0.00033 -2.74161 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -5.00016 -0.00006 0.00000 0.00006 0.00006 -5.00010 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.37459 -0.00016 0.00000 -0.00029 -0.00029 2.37431 Y9 1.37097 -0.00009 0.00000 -0.00017 -0.00017 1.37081 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 4.33026 0.00005 0.00000 -0.00005 -0.00005 4.33022 Y10 2.50008 0.00003 0.00000 -0.00003 -0.00003 2.50005 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.37459 0.00016 0.00000 0.00029 0.00029 -2.37431 Y11 1.37097 -0.00009 0.00000 -0.00017 -0.00017 1.37081 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -4.33026 -0.00005 0.00000 0.00005 0.00005 -4.33022 Y12 2.50008 0.00003 0.00000 -0.00003 -0.00003 2.50005 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.000678 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-3.812301D-07 Optimization completed. -- Stationary point found. 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,0.00004801,-0.00002772,0.|||@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 10 minutes 0.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 11 12:57:56 2018.