Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2896. 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=\\icnas4.cc.ic.ac.uk\br516\year 2 labs\inorganic_comp\Br_Borazine_freq_631G _dp_2.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 631g dp --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.09488 -1.20948 0. H 0. 2.41896 0. H -2.09488 -1.20948 0. N -1.22039 -0.70459 0. N 0. 1.40918 0. N 1.22039 -0.70459 0. B -1.25667 0.72554 0. H -2.29156 1.32303 0. B 0. -1.45108 0. H 0. -2.64606 0. B 1.25667 0.72554 0. H 2.29156 1.32303 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 2.094880 -1.209480 0.000000 2 1 0 0.000000 2.418959 0.000000 3 1 0 -2.094880 -1.209480 0.000000 4 7 0 -1.220386 -0.704590 0.000000 5 7 0 0.000000 1.409180 0.000000 6 7 0 1.220386 -0.704590 0.000000 7 5 0 -1.256668 0.725538 0.000000 8 1 0 -2.291556 1.323030 0.000000 9 5 0 0.000000 -1.451075 0.000000 10 1 0 0.000000 -2.646060 0.000000 11 5 0 1.256668 0.725538 0.000000 12 1 0 2.291556 1.323030 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.189760 0.000000 3 H 4.189760 4.189760 0.000000 4 N 3.353491 3.353491 1.009779 0.000000 5 N 3.353491 1.009779 3.353491 2.440772 0.000000 6 N 1.009779 3.353491 3.353491 2.440772 2.440772 7 B 3.870035 2.108765 2.108765 1.430588 1.430588 8 H 5.065020 2.540135 2.540135 2.293174 2.293174 9 B 2.108765 3.870035 2.108765 1.430588 2.860256 10 H 2.540135 5.065020 2.540135 2.293174 4.055241 11 B 2.108765 2.108765 3.870035 2.860256 1.430588 12 H 2.540135 2.540135 5.065020 4.055241 2.293174 6 7 8 9 10 6 N 0.000000 7 B 2.860256 0.000000 8 H 4.055241 1.194985 0.000000 9 B 1.430588 2.513336 3.598179 0.000000 10 H 2.293174 3.598179 4.583111 1.194985 0.000000 11 B 1.430588 2.513336 3.598179 2.513336 3.598179 12 H 2.293174 3.598179 4.583111 3.598179 4.583111 11 12 11 B 0.000000 12 H 1.194985 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 2.094880 -1.209480 0.000000 2 1 0 -2.094880 -1.209480 0.000000 3 1 0 0.000000 2.418959 0.000000 4 7 0 0.000000 1.409180 0.000000 5 7 0 -1.220386 -0.704590 0.000000 6 7 0 1.220386 -0.704590 0.000000 7 5 0 -1.256668 0.725538 0.000000 8 1 0 -2.291556 1.323030 0.000000 9 5 0 1.256668 0.725538 0.000000 10 1 0 2.291556 1.323030 0.000000 11 5 0 0.000000 -1.451075 0.000000 12 1 0 0.000000 -2.646060 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2691284 5.2691284 2.6345642 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 197.7547478101 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) = -242.684581618 A.U. after 11 cycles NFock= 11 Conv=0.50D-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= 5.85D+00 6.50D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 2.15D-01 8.86D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 3.87D-03 9.97D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 3.10D-05 7.82D-04. 14 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.41D-07 6.09D-05. 10 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 3.42D-10 2.80D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 5.41D-13 9.91D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 102 with 15 vectors. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31544 -14.31544 -14.31543 -6.74678 -6.74677 Alpha occ. eigenvalues -- -6.74677 -0.88854 -0.83511 -0.83511 -0.55129 Alpha occ. eigenvalues -- -0.52457 -0.52457 -0.43392 -0.43392 -0.43199 Alpha occ. eigenvalues -- -0.38650 -0.36131 -0.31999 -0.31999 -0.27589 Alpha occ. eigenvalues -- -0.27589 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08955 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12501 0.16901 0.19639 0.19639 0.24246 Alpha virt. eigenvalues -- 0.27176 0.27176 0.28710 0.34577 0.34577 Alpha virt. eigenvalues -- 0.42109 0.45497 0.45497 0.47912 0.47912 Alpha virt. eigenvalues -- 0.50090 0.55303 0.55303 0.63687 0.67024 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79023 0.79023 0.83799 Alpha virt. eigenvalues -- 0.83799 0.87417 0.88022 0.88501 0.88905 Alpha virt. eigenvalues -- 0.88905 1.02088 1.07238 1.07238 1.09348 Alpha virt. eigenvalues -- 1.11050 1.12918 1.20950 1.20950 1.24715 Alpha virt. eigenvalues -- 1.24715 1.30872 1.30872 1.31042 1.42175 Alpha virt. eigenvalues -- 1.42175 1.49858 1.66288 1.74484 1.74484 Alpha virt. eigenvalues -- 1.80259 1.80259 1.84790 1.84790 1.91400 Alpha virt. eigenvalues -- 1.93281 1.93281 1.98898 2.14883 2.14883 Alpha virt. eigenvalues -- 2.29923 2.32515 2.33072 2.33072 2.34730 Alpha virt. eigenvalues -- 2.34730 2.35641 2.37699 2.37699 2.44106 Alpha virt. eigenvalues -- 2.47252 2.49640 2.49640 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73524 2.90065 2.90065 Alpha virt. eigenvalues -- 2.90144 3.11292 3.14820 3.14820 3.15234 Alpha virt. eigenvalues -- 3.44242 3.44242 3.56544 3.62927 3.62927 Alpha virt. eigenvalues -- 4.02028 4.16610 4.16610 4.31358 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31544 -14.31544 -14.31543 -6.74678 -6.74677 1 1 H 1S -0.00015 -0.00009 0.00014 -0.00022 -0.00002 2 2S 0.00027 0.00016 -0.00033 0.00026 -0.00040 3 3PX -0.00007 -0.00004 0.00003 -0.00021 0.00004 4 3PY 0.00004 0.00002 -0.00002 0.00012 -0.00034 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00015 -0.00009 0.00014 -0.00022 0.00002 7 2S -0.00027 0.00016 -0.00033 0.00026 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 -0.00022 0.00000 12 2S 0.00000 -0.00031 -0.00033 0.00026 0.00000 13 3PX 0.00001 0.00000 0.00000 0.00000 -0.00056 14 3PY 0.00000 0.00009 0.00004 -0.00024 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00000 17 2S 0.00000 0.02840 0.02017 0.00097 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 -0.00856 0.00000 22 3PX 0.00003 0.00000 0.00000 0.00000 0.00318 23 3PY 0.00000 -0.00011 0.00010 0.00492 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00705 -0.00501 0.00042 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 0.00097 -0.00013 33 2PX -0.00028 0.00016 -0.00021 0.00033 0.00003 34 2PY -0.00016 0.00009 -0.00012 0.00019 0.00017 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00318 -0.00184 0.00246 -0.00856 0.00102 37 3PX 0.00009 -0.00004 -0.00009 -0.00426 0.00021 38 3PY 0.00004 -0.00005 -0.00005 -0.00246 -0.00172 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00594 0.00345 -0.00493 0.00015 -0.00049 41 4YY -0.00607 0.00347 -0.00499 0.00033 -0.00012 42 4ZZ -0.00600 0.00346 -0.00486 0.00066 0.00004 43 4XY 0.00010 -0.00007 0.00005 -0.00018 -0.00002 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 N 1S -0.70187 -0.40522 0.57308 -0.00007 0.00025 47 2S -0.02460 -0.01420 0.02017 0.00097 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 -0.00856 -0.00102 52 3PX 0.00009 0.00004 0.00009 0.00426 0.00021 53 3PY -0.00004 -0.00005 -0.00005 -0.00246 0.00172 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 0.00012 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 0.57325 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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0.00000 0.00021 108 3PY 0.00044 -0.00110 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 0.00145 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 0.00092 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 0.00013 0.00000 0.00000 103 2PX -0.00002 0.00001 0.00017 0.00000 0.00000 104 2PY 0.00012 0.00000 0.00036 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 0.00006 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 0.21118 97 2S 0.14968 0.26849 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 0.20678 103 2PX 0.00000 0.00000 0.29946 104 2PY 0.00000 0.00000 0.00000 0.32142 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.10989 106 3S -0.01752 0.09221 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.03721 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.02551 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.03779 110 4XX -0.00187 0.00396 0.00000 0.00000 0.00000 111 4YY -0.00188 0.00187 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 0.00000 0.08934 0.00000 117 2S -0.00446 0.03310 0.00000 0.09622 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 0.07625 107 3PX 0.00000 0.01934 108 3PY 0.00000 0.00000 0.02426 109 3PZ 0.00000 0.00000 0.00000 0.03348 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 0.03037 0.00000 0.02238 0.00000 -0.00114 117 2S 0.05218 0.00000 0.02235 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 0.00991 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 0.21118 117 2S 0.14968 0.26849 118 3PX 0.00000 0.00000 0.00002 119 3PY 0.00000 0.00000 0.00000 0.00039 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 Gross orbital populations: 1 1 1 H 1S 0.52087 2 2S 0.20153 3 3PX 0.01221 4 3PY 0.00807 5 3PZ 0.00699 6 2 H 1S 0.52087 7 2S 0.20153 8 3PX 0.01221 9 3PY 0.00807 10 3PZ 0.00699 11 3 H 1S 0.52087 12 2S 0.20153 13 3PX 0.00600 14 3PY 0.01428 15 3PZ 0.00699 16 4 N 1S 1.99164 17 2S 0.77183 18 2PX 0.88745 19 2PY 0.80678 20 2PZ 0.86379 21 3S 0.79861 22 3PX 0.33520 23 3PY 0.35008 24 3PZ 0.68625 25 4XX -0.00294 26 4YY -0.00373 27 4ZZ -0.01870 28 4XY 0.00303 29 4XZ 0.00113 30 4YZ 0.00055 31 5 N 1S 1.99164 32 2S 0.77183 33 2PX 0.82694 34 2PY 0.86728 35 2PZ 0.86379 36 3S 0.79861 37 3PX 0.34636 38 3PY 0.33892 39 3PZ 0.68625 40 4XX -0.00544 41 4YY -0.00504 42 4ZZ -0.01870 43 4XY 0.00684 44 4XZ 0.00070 45 4YZ 0.00099 46 6 N 1S 1.99164 47 2S 0.77183 48 2PX 0.82694 49 2PY 0.86728 50 2PZ 0.86379 51 3S 0.79861 52 3PX 0.34636 53 3PY 0.33892 54 3PZ 0.68625 55 4XX -0.00544 56 4YY -0.00504 57 4ZZ -0.01870 58 4XY 0.00684 59 4XZ 0.00070 60 4YZ 0.00099 61 7 B 1S 1.99177 62 2S 0.54679 63 2PX 0.63449 64 2PY 0.61131 65 2PZ 0.25168 66 3S 0.24551 67 3PX 0.09912 68 3PY 0.05926 69 3PZ 0.16726 70 4XX 0.02598 71 4YY 0.02927 72 4ZZ -0.02133 73 4XY 0.02978 74 4XZ 0.00820 75 4YZ 0.01361 76 8 H 1S 0.52873 77 2S 0.55186 78 3PX 0.00395 79 3PY 0.00160 80 3PZ 0.00052 81 9 B 1S 1.99177 82 2S 0.54679 83 2PX 0.63449 84 2PY 0.61131 85 2PZ 0.25168 86 3S 0.24551 87 3PX 0.09912 88 3PY 0.05926 89 3PZ 0.16726 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 0.55186 98 3PX 0.00395 99 3PY 0.00160 100 3PZ 0.00052 101 11 B 1S 1.99177 102 2S 0.54679 103 2PX 0.59972 104 2PY 0.64608 105 2PZ 0.25168 106 3S 0.24551 107 3PX 0.03933 108 3PY 0.11905 109 3PZ 0.16726 110 4XX 0.02926 111 4YY 0.02269 112 4ZZ -0.02133 113 4XY 0.03308 114 4XZ 0.01631 115 4YZ 0.00550 116 12 H 1S 0.52873 117 2S 0.55186 118 3PX 0.00042 119 3PY 0.00513 120 3PZ 0.00052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455391 -0.000108 -0.000108 0.002246 0.002246 0.356151 2 H -0.000108 0.455391 -0.000108 0.002246 0.356151 0.002246 3 H -0.000108 -0.000108 0.455391 0.356151 0.002246 0.002246 4 N 0.002246 0.002246 0.356151 6.334996 -0.026700 -0.026700 5 N 0.002246 0.356151 0.002246 -0.026700 6.334996 -0.026700 6 N 0.356151 0.002246 0.002246 -0.026700 -0.026700 6.334996 7 B 0.000834 -0.030049 -0.030049 0.460220 0.460220 -0.017044 8 H 0.000008 -0.003446 -0.003446 -0.037299 -0.037299 -0.000062 9 B -0.030049 0.000834 -0.030049 0.460220 -0.017044 0.460220 10 H -0.003446 0.000008 -0.003446 -0.037299 -0.000062 -0.037299 11 B -0.030049 -0.030049 0.000834 -0.017044 0.460220 0.460220 12 H -0.003446 -0.003446 0.000008 -0.000062 -0.037299 -0.037299 7 8 9 10 11 12 1 H 0.000834 0.000008 -0.030049 -0.003446 -0.030049 -0.003446 2 H -0.030049 -0.003446 0.000834 0.000008 -0.030049 -0.003446 3 H -0.030049 -0.003446 -0.030049 -0.003446 0.000834 0.000008 4 N 0.460220 -0.037299 0.460220 -0.037299 -0.017044 -0.000062 5 N 0.460220 -0.037299 -0.017044 -0.000062 0.460220 -0.037299 6 N -0.017044 -0.000062 0.460220 -0.037299 0.460220 -0.037299 7 B 3.477733 0.383127 -0.009052 0.002905 -0.009052 0.002905 8 H 0.383127 0.779469 0.002905 -0.000098 0.002905 -0.000098 9 B -0.009052 0.002905 3.477733 0.383127 -0.009052 0.002905 10 H 0.002905 -0.000098 0.383127 0.779469 0.002905 -0.000098 11 B -0.009052 0.002905 -0.009052 0.002905 3.477733 0.383127 12 H 0.002905 -0.000098 0.002905 -0.000098 0.383127 0.779469 Mulliken charges: 1 1 H 0.250332 2 H 0.250332 3 H 0.250332 4 N -0.470972 5 N -0.470972 6 N -0.470972 7 B 0.307303 8 H -0.086663 9 B 0.307303 10 H -0.086663 11 B 0.307303 12 H -0.086663 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N -0.220641 5 N -0.220641 6 N -0.220641 7 B 0.220641 9 B 0.220641 11 B 0.220641 APT charges: 1 1 H 0.188744 2 H 0.188744 3 H 0.188752 4 N -0.820444 5 N -0.820398 6 N -0.820398 7 B 0.837950 8 H -0.206315 9 B 0.837950 10 H -0.206315 11 B 0.837943 12 H -0.206309 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 4 N -0.631692 5 N -0.631655 6 N -0.631655 7 B 0.631634 9 B 0.631634 11 B 0.631633 Electronic spatial extent (au): = 476.2115 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= -33.2430 YY= -33.2430 ZZ= -36.8210 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1927 YY= 1.1927 ZZ= -2.3854 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3820 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3820 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8654 YYYY= -303.8654 ZZZZ= -36.6041 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2885 XXZZ= -61.7502 YYZZ= -61.7502 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977547478101D+02 E-N=-9.595129841865D+02 KE= 2.403805306200D+02 Symmetry A1 KE= 1.512552677707D+02 Symmetry A2 KE= 2.950894141554D+00 Symmetry B1 KE= 8.093717955173D+01 Symmetry B2 KE= 5.237189155979D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315436 21.954827 2 (E')--O -14.315436 21.954827 3 (A1')--O -14.315433 21.954757 4 (A1')--O -6.746778 10.796640 5 (E')--O -6.746770 10.794920 6 (E')--O -6.746770 10.794920 7 (A1')--O -0.888543 1.825001 8 (E')--O -0.835109 1.979246 9 (E')--O -0.835109 1.979246 10 (A1')--O -0.551286 1.276391 11 (E')--O -0.524572 1.473235 12 (E')--O -0.524572 1.473235 13 (E')--O -0.433921 1.481218 14 (E')--O -0.433921 1.481218 15 (A2')--O -0.431986 1.596658 16 (A1')--O -0.386495 0.902913 17 (A2")--O -0.361311 1.143148 18 (E')--O -0.319992 1.188486 19 (E')--O -0.319992 1.188486 20 (E")--O -0.275892 1.475447 21 (E")--O -0.275892 1.475447 22 (E")--V 0.024224 1.052993 23 (E")--V 0.024224 1.052993 24 (A1')--V 0.089553 1.039698 25 (E')--V 0.118239 1.085529 26 (E')--V 0.118239 1.085529 27 (A2")--V 0.125014 1.392331 28 (A1')--V 0.169011 1.092085 29 (E')--V 0.196394 1.111839 30 (E')--V 0.196394 1.111839 31 (A2')--V 0.242455 0.752732 32 (E')--V 0.271765 1.069709 33 (E')--V 0.271765 1.069709 34 (A1')--V 0.287101 1.026828 35 (E')--V 0.345767 1.607511 36 (E')--V 0.345767 1.607511 37 (A2")--V 0.421085 1.588707 38 (E')--V 0.454970 1.253804 39 (E')--V 0.454970 1.253804 40 (E")--V 0.479117 1.517000 41 (E")--V 0.479117 1.517000 42 (A1')--V 0.500900 1.391129 43 (E')--V 0.553027 2.132810 44 (E')--V 0.553027 2.132810 45 (A1')--V 0.636869 3.008396 46 (A2')--V 0.670241 2.914010 47 (E')--V 0.763908 2.073056 48 (E')--V 0.763908 2.073056 49 (E")--V 0.790228 2.857763 50 (E")--V 0.790228 2.857763 51 (E')--V 0.837988 2.553024 52 (E')--V 0.837988 2.553024 53 (A1')--V 0.874170 1.919375 54 (A2")--V 0.880220 2.876428 55 (A1')--V 0.885013 2.853972 56 (E')--V 0.889046 2.601984 57 (E')--V 0.889046 2.601984 58 (A2')--V 1.020883 2.261205 59 (E')--V 1.072381 2.407548 60 (E')--V 1.072381 2.407548 61 (A1")--V 1.093483 2.039181 62 (A1')--V 1.110505 2.632296 63 (A2")--V 1.129176 2.032797 64 (E")--V 1.209497 2.101082 65 (E")--V 1.209497 2.101082 66 (E')--V 1.247148 2.312875 67 (E')--V 1.247148 2.312875 68 (E")--V 1.308717 2.291566 69 (E")--V 1.308717 2.291566 70 (A1')--V 1.310415 2.177040 71 (E')--V 1.421749 2.745215 72 (E')--V 1.421749 2.745215 73 (A1')--V 1.498575 2.514669 74 (A2')--V 1.662876 3.325903 75 (E')--V 1.744837 3.159808 76 (E')--V 1.744837 3.159808 77 (E')--V 1.802591 3.023855 78 (E')--V 1.802591 3.023855 79 (E")--V 1.847896 2.817803 80 (E")--V 1.847896 2.817803 81 (A2")--V 1.913999 2.886317 82 (E')--V 1.932805 3.310291 83 (E')--V 1.932805 3.310291 84 (A1')--V 1.988978 3.269840 85 (E")--V 2.148835 3.311366 86 (E")--V 2.148835 3.311366 87 (A2')--V 2.299231 3.604320 88 (A2")--V 2.325152 3.124095 89 (E')--V 2.330720 3.548211 90 (E')--V 2.330720 3.548211 91 (E")--V 2.347301 3.141286 92 (E")--V 2.347301 3.141286 93 (A1')--V 2.356414 3.796238 94 (E')--V 2.376989 3.711290 95 (E')--V 2.376989 3.711290 96 (A2')--V 2.441061 3.419450 97 (A1")--V 2.472520 3.627444 98 (E')--V 2.496401 3.784168 99 (E')--V 2.496401 3.784168 100 (E")--V 2.598356 3.553886 101 (E")--V 2.598356 3.553886 102 (E')--V 2.711190 4.140635 103 (E')--V 2.711190 4.140635 104 (A2")--V 2.735235 3.729271 105 (E')--V 2.900650 4.502353 106 (E')--V 2.900650 4.502353 107 (A1')--V 2.901437 4.661076 108 (A2')--V 3.112919 4.563678 109 (E')--V 3.148196 4.609298 110 (E')--V 3.148196 4.609298 111 (A1')--V 3.152344 5.006102 112 (E')--V 3.442417 5.691844 113 (E')--V 3.442417 5.691844 114 (A1')--V 3.565436 6.696613 115 (E')--V 3.629274 7.637771 116 (E')--V 3.629274 7.637771 117 (A1')--V 4.020280 7.867852 118 (E')--V 4.166101 9.795707 119 (E')--V 4.166101 9.795707 120 (A1')--V 4.313579 8.870471 Total kinetic energy from orbitals= 2.403805306200D+02 Exact polarizability: 62.447 0.000 62.446 0.000 0.000 27.640 Approx polarizability: 84.828 0.000 84.828 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 631g dp 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) 0.56578 0.16522 2 H 1 S Ryd( 2S) 0.00101 0.62910 3 H 1 px Ryd( 2p) 0.00049 2.94725 4 H 1 py Ryd( 2p) 0.00040 2.65627 5 H 1 pz Ryd( 2p) 0.00039 2.26809 6 H 2 S Val( 1S) 0.56578 0.16522 7 H 2 S Ryd( 2S) 0.00101 0.62910 8 H 2 px Ryd( 2p) 0.00049 2.94725 9 H 2 py Ryd( 2p) 0.00040 2.65627 10 H 2 pz Ryd( 2p) 0.00039 2.26809 11 H 3 S Val( 1S) 0.56578 0.16522 12 H 3 S Ryd( 2S) 0.00101 0.62910 13 H 3 px Ryd( 2p) 0.00035 2.51078 14 H 3 py Ryd( 2p) 0.00053 3.09274 15 H 3 pz Ryd( 2p) 0.00039 2.26809 16 N 4 S Cor( 1S) 1.99943 -14.13058 17 N 4 S Val( 2S) 1.38325 -0.58956 18 N 4 S Ryd( 3S) 0.00034 1.59036 19 N 4 S Ryd( 4S) 0.00002 3.78996 20 N 4 px Val( 2p) 1.60174 -0.28168 21 N 4 px Ryd( 3p) 0.00094 1.15465 22 N 4 py Val( 2p) 1.48615 -0.22329 23 N 4 py Ryd( 3p) 0.00238 1.28102 24 N 4 pz Val( 2p) 1.62701 -0.22311 25 N 4 pz Ryd( 3p) 0.00005 0.82008 26 N 4 dxy Ryd( 3d) 0.00014 2.54159 27 N 4 dxz Ryd( 3d) 0.00004 1.98345 28 N 4 dyz Ryd( 3d) 0.00007 1.94392 29 N 4 dx2y2 Ryd( 3d) 0.00039 2.73177 30 N 4 dz2 Ryd( 3d) 0.00040 2.36145 31 N 5 S Cor( 1S) 1.99943 -14.13058 32 N 5 S Val( 2S) 1.38325 -0.58956 33 N 5 S Ryd( 3S) 0.00034 1.59036 34 N 5 S Ryd( 4S) 0.00002 3.78996 35 N 5 px Val( 2p) 1.51505 -0.23788 36 N 5 px Ryd( 3p) 0.00202 1.24943 37 N 5 py Val( 2p) 1.57284 -0.26708 38 N 5 py Ryd( 3p) 0.00130 1.18624 39 N 5 pz Val( 2p) 1.62701 -0.22311 40 N 5 pz Ryd( 3p) 0.00005 0.82008 41 N 5 dxy Ryd( 3d) 0.00033 2.68422 42 N 5 dxz Ryd( 3d) 0.00006 1.95380 43 N 5 dyz Ryd( 3d) 0.00005 1.97357 44 N 5 dx2y2 Ryd( 3d) 0.00021 2.58914 45 N 5 dz2 Ryd( 3d) 0.00040 2.36145 46 N 6 S Cor( 1S) 1.99943 -14.13058 47 N 6 S Val( 2S) 1.38325 -0.58956 48 N 6 S Ryd( 3S) 0.00034 1.59036 49 N 6 S Ryd( 4S) 0.00002 3.78996 50 N 6 px Val( 2p) 1.51505 -0.23788 51 N 6 px Ryd( 3p) 0.00202 1.24943 52 N 6 py Val( 2p) 1.57284 -0.26708 53 N 6 py Ryd( 3p) 0.00130 1.18624 54 N 6 pz Val( 2p) 1.62701 -0.22311 55 N 6 pz Ryd( 3p) 0.00005 0.82008 56 N 6 dxy Ryd( 3d) 0.00033 2.68422 57 N 6 dxz Ryd( 3d) 0.00006 1.95380 58 N 6 dyz Ryd( 3d) 0.00005 1.97357 59 N 6 dx2y2 Ryd( 3d) 0.00021 2.58914 60 N 6 dz2 Ryd( 3d) 0.00040 2.36145 61 B 7 S Cor( 1S) 1.99917 -6.65180 62 B 7 S Val( 2S) 0.62941 0.07006 63 B 7 S Ryd( 3S) 0.00092 0.77030 64 B 7 S Ryd( 4S) 0.00018 3.14006 65 B 7 px Val( 2p) 0.68983 0.19767 66 B 7 px Ryd( 3p) 0.00365 0.57862 67 B 7 py Val( 2p) 0.54925 0.19360 68 B 7 py Ryd( 3p) 0.00445 0.49234 69 B 7 pz Val( 2p) 0.37019 0.01429 70 B 7 pz Ryd( 3p) 0.00048 0.44323 71 B 7 dxy Ryd( 3d) 0.00150 2.20030 72 B 7 dxz Ryd( 3d) 0.00072 1.52601 73 B 7 dyz Ryd( 3d) 0.00102 1.56180 74 B 7 dx2y2 Ryd( 3d) 0.00177 2.08661 75 B 7 dz2 Ryd( 3d) 0.00050 1.90440 76 H 8 S Val( 1S) 1.07582 0.00995 77 H 8 S Ryd( 2S) 0.00025 0.73747 78 H 8 px Ryd( 2p) 0.00032 2.82225 79 H 8 py Ryd( 2p) 0.00011 2.54037 80 H 8 pz Ryd( 2p) 0.00001 2.22595 81 B 9 S Cor( 1S) 1.99917 -6.65180 82 B 9 S Val( 2S) 0.62941 0.07006 83 B 9 S Ryd( 3S) 0.00092 0.77030 84 B 9 S Ryd( 4S) 0.00018 3.14006 85 B 9 px Val( 2p) 0.68983 0.19767 86 B 9 px Ryd( 3p) 0.00365 0.57862 87 B 9 py Val( 2p) 0.54925 0.19360 88 B 9 py Ryd( 3p) 0.00445 0.49234 89 B 9 pz Val( 2p) 0.37019 0.01429 90 B 9 pz Ryd( 3p) 0.00048 0.44323 91 B 9 dxy Ryd( 3d) 0.00150 2.20030 92 B 9 dxz Ryd( 3d) 0.00072 1.52601 93 B 9 dyz Ryd( 3d) 0.00102 1.56180 94 B 9 dx2y2 Ryd( 3d) 0.00177 2.08661 95 B 9 dz2 Ryd( 3d) 0.00050 1.90440 96 H 10 S Val( 1S) 1.07582 0.00995 97 H 10 S Ryd( 2S) 0.00025 0.73747 98 H 10 px Ryd( 2p) 0.00032 2.82225 99 H 10 py Ryd( 2p) 0.00011 2.54037 100 H 10 pz Ryd( 2p) 0.00001 2.22595 101 B 11 S Cor( 1S) 1.99917 -6.65180 102 B 11 S Val( 2S) 0.62941 0.07006 103 B 11 S Ryd( 3S) 0.00092 0.77030 104 B 11 S Ryd( 4S) 0.00018 3.14006 105 B 11 px Val( 2p) 0.47897 0.19157 106 B 11 px Ryd( 3p) 0.00486 0.44920 107 B 11 py Val( 2p) 0.76012 0.19971 108 B 11 py Ryd( 3p) 0.00325 0.62176 109 B 11 pz Val( 2p) 0.37019 0.01429 110 B 11 pz Ryd( 3p) 0.00048 0.44323 111 B 11 dxy Ryd( 3d) 0.00191 2.02977 112 B 11 dxz Ryd( 3d) 0.00117 1.57970 113 B 11 dyz Ryd( 3d) 0.00057 1.50811 114 B 11 dx2y2 Ryd( 3d) 0.00136 2.25715 115 B 11 dz2 Ryd( 3d) 0.00050 1.90440 116 H 12 S Val( 1S) 1.07582 0.00995 117 H 12 S Ryd( 2S) 0.00025 0.73747 118 H 12 px Ryd( 2p) 0.00001 2.39944 119 H 12 py Ryd( 2p) 0.00042 2.96319 120 H 12 pz Ryd( 2p) 0.00001 2.22595 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43193 0.00000 0.56578 0.00229 0.56807 H 2 0.43193 0.00000 0.56578 0.00229 0.56807 H 3 0.43193 0.00000 0.56578 0.00229 0.56807 N 4 -1.10236 1.99943 6.09815 0.00478 8.10236 N 5 -1.10236 1.99943 6.09815 0.00478 8.10236 N 6 -1.10236 1.99943 6.09815 0.00478 8.10236 B 7 0.74694 1.99917 2.23868 0.01520 4.25306 H 8 -0.07651 0.00000 1.07582 0.00069 1.07651 B 9 0.74694 1.99917 2.23868 0.01520 4.25306 H 10 -0.07651 0.00000 1.07582 0.00069 1.07651 B 11 0.74694 1.99917 2.23868 0.01520 4.25306 H 12 -0.07651 0.00000 1.07582 0.00069 1.07651 ======================================================================= * Total * 0.00000 11.99579 29.93533 0.06888 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93533 ( 99.7844% of 30) Natural Minimal Basis 41.93112 ( 99.8360% of 42) Natural Rydberg Basis 0.06888 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 0.57) H 3 1S( 0.57) N 4 [core]2S( 1.38)2p( 4.71) N 5 [core]2S( 1.38)2p( 4.71) N 6 [core]2S( 1.38)2p( 4.71) 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 40.69813 1.30187 6 12 0 3 3 3 0.03 2(2) 1.90 40.69813 1.30187 6 12 0 3 3 3 0.03 3(1) 1.80 41.27965 0.72035 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28386 ( 97.613% of 30) ================== ============================ Total Lewis 41.27965 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67710 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72035 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98494) BD ( 1) H 1 - N 6 ( 28.08%) 0.5299* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 71.92%) 0.8480* N 6 s( 22.81%)p 3.38( 77.16%)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 2. (1.98494) BD ( 1) H 2 - N 5 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 71.92%) 0.8480* N 5 s( 22.81%)p 3.38( 77.16%)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 3. (1.98494) BD ( 1) H 3 - N 4 ( 28.08%) 0.5299* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 71.92%) 0.8480* N 4 s( 22.81%)p 3.38( 77.16%)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 4. (1.98438) BD ( 1) N 4 - B 7 ( 76.47%) 0.8745* N 4 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 7 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3932 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0274 0.0206 5. (1.98438) BD ( 1) N 4 - B 9 ( 76.47%) 0.8745* N 4 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( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3932 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0274 -0.0206 6. (1.82089) BD ( 2) N 4 - B 9 ( 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 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 7. (1.98438) BD ( 1) N 5 - B 7 ( 76.47%) 0.8745* N 5 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0610 -0.0137 0.7812 -0.0081 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 7 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0225 -0.0359 -0.8254 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 8. (1.82089) BD ( 2) N 5 - B 7 ( 88.21%) 0.9392* N 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0037 0.0027 0.0000 0.0000 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0096 -0.0606 0.0000 0.0000 9. (1.98438) BD ( 1) N 5 - B 11 ( 76.47%) 0.8745* N 5 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6460 0.0138 0.4435 0.0078 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0027 0.0085 ( 23.53%) 0.4851* B 11 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7036 0.0572 -0.4322 0.0084 0.0000 0.0000 0.0417 0.0000 0.0000 -0.0175 0.0206 10. (1.98438) BD ( 1) N 6 - B 9 ( 76.47%) 0.8745* N 6 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0610 0.0137 0.7812 -0.0081 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 9 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0225 0.0359 -0.8254 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -0.0206 11. (1.98438) BD ( 1) N 6 - B 11 ( 76.47%) 0.8745* N 6 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 11 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4322 0.0084 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 12. (1.82089) BD ( 2) N 6 - B 11 ( 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 -0.0042 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 -0.0315 0.0000 0.0477 0.0386 0.0000 0.0000 13. (1.98670) BD ( 1) B 7 - H 8 ( 45.97%) 0.6780* B 7 s( 37.49%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7350* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 14. (1.98670) BD ( 1) B 9 - H 10 ( 45.97%) 0.6780* B 9 s( 37.49%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7350* H 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( 37.49%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.0000 0.0000 -0.7898 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 54.03%) 0.7350* H 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 0.1035 -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%)p64.94( 98.48%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1035 -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%)p64.94( 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%)p64.94( 98.48%) 34. (0.00156) RY*( 1) N 4 s( 0.72%)p99.99( 92.48%)d 9.39( 6.79%) 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 0.2606 -0.0001 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 0.0010 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( 81.07%)p 0.00( 0.12%)d 0.23( 18.81%) 0.0000 -0.0044 0.8795 0.1930 0.0000 0.0000 0.0050 0.0341 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3799 -0.2093 37. (0.00009) RY*( 4) N 4 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 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( 99.66%)p 0.00( 0.12%)d 0.00( 0.23%) 41. (0.00000) RY*( 8) N 4 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 42. (0.00001) RY*( 9) N 4 s( 13.27%)p 0.54( 7.21%)d 5.99( 79.52%) 43. (0.00001) RY*(10) N 4 s( 5.36%)p 0.01( 0.04%)d17.66( 94.60%) 44. (0.00156) RY*( 1) N 5 s( 0.72%)p99.99( 92.48%)d 9.39( 6.79%) 0.0000 -0.0249 0.0792 -0.0185 -0.0034 -0.8328 -0.0019 -0.4808 0.0000 0.0000 -0.2257 0.0000 0.0000 -0.1303 -0.0001 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 -0.0005 -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( 81.07%)p 0.00( 0.12%)d 0.23( 18.81%) 0.0000 -0.0044 0.8795 0.1930 -0.0043 -0.0295 -0.0025 -0.0170 0.0000 0.0000 0.3290 0.0000 0.0000 0.1899 -0.2093 47. (0.00009) RY*( 4) N 5 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 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( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 51. (0.00000) RY*( 8) N 5 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 52. (0.00001) RY*( 9) N 5 s( 13.31%)p 0.54( 7.23%)d 5.97( 79.47%) 53. (0.00001) RY*(10) N 5 s( 5.30%)p 0.01( 0.03%)d17.85( 94.66%) 54. (0.00156) RY*( 1) N 6 s( 0.72%)p99.99( 92.48%)d 9.39( 6.79%) 0.0000 -0.0249 0.0792 -0.0185 0.0034 0.8328 -0.0019 -0.4808 0.0000 0.0000 0.2257 0.0000 0.0000 -0.1303 -0.0001 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 0.0005 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( 81.07%)p 0.00( 0.12%)d 0.23( 18.81%) 0.0000 -0.0044 0.8795 0.1930 0.0043 0.0295 -0.0025 -0.0170 0.0000 0.0000 -0.3290 0.0000 0.0000 0.1899 -0.2093 57. (0.00009) RY*( 4) N 6 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 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( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 61. (0.00000) RY*( 8) N 6 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 62. (0.00001) RY*( 9) N 6 s( 13.31%)p 0.54( 7.23%)d 5.97( 79.47%) 63. (0.00001) RY*(10) N 6 s( 5.30%)p 0.01( 0.03%)d17.85( 94.66%) 64. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0131 0.0300 0.0349 0.7744 -0.0201 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -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 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0069 0.0000 0.0000 0.0119 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 0.4913 0.8696 0.0000 0.0000 67. (0.00072) RY*( 4) B 7 s( 86.70%)p 0.03( 3.02%)d 0.12( 10.28%) 0.0000 0.0145 0.9310 0.0054 0.0258 -0.1483 -0.0149 0.0856 0.0000 0.0000 -0.2764 0.0000 0.0000 0.1596 0.0307 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 -0.0288 -0.0092 -0.0499 -0.0160 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 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 0.1352 0.9215 -0.0067 0.1171 0.0038 -0.0676 0.0000 0.0000 0.2925 0.0000 0.0000 -0.1688 0.0134 70. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.39%)d 0.58( 36.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7962 0.0000 0.5330 -0.2864 0.0000 0.0000 71. (0.00000) RY*( 8) B 7 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 72. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.73%)d 1.72( 63.27%) 73. (0.00001) RY*(10) B 7 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 74. (0.00026) RY*( 1) H 8 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0301 0.0174 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. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0131 0.0300 -0.0349 -0.7744 -0.0201 -0.4471 0.0000 0.0000 0.3829 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 -0.0069 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( 3.02%)d 0.12( 10.28%) 0.0000 0.0145 0.9310 0.0054 -0.0258 0.1483 -0.0149 0.0856 0.0000 0.0000 0.2764 0.0000 0.0000 0.1596 0.0307 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 0.1352 0.9215 0.0067 -0.1171 0.0038 -0.0676 0.0000 0.0000 -0.2925 0.0000 0.0000 -0.1688 0.0134 84. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.39%)d 0.58( 36.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7962 0.0000 -0.5145 -0.3184 0.0000 0.0000 85. (0.00000) RY*( 8) B 9 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 86. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.73%)d 1.72( 63.27%) 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 0.0301 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 0.0131 0.0300 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4421 -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 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0137 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 -0.0476 0.0162 0.0000 0.9987 0.0093 0.0000 0.0000 95. (0.00072) RY*( 4) B 11 s( 86.70%)p 0.03( 3.02%)d 0.12( 10.28%) 0.0000 0.0145 0.9310 0.0054 0.0000 0.0000 0.0298 -0.1713 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3191 0.0307 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 -0.0576 -0.0185 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( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1352 0.9215 0.0000 0.0000 -0.0077 0.1352 0.0000 0.0000 0.0000 0.0000 0.0000 0.3377 0.0134 98. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.39%)d 0.58( 36.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7962 0.0000 -0.0184 0.6048 0.0000 0.0000 99. (0.00000) RY*( 8) B 11 s( 0.00%)p 1.00( 36.73%)d 1.72( 63.27%) 100. (0.00000) RY*( 9) B 11 s( 26.30%)p 0.57( 14.96%)d 2.23( 58.75%) 101. (0.00001) RY*(10) B 11 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 102. (0.00026) RY*( 1) H 12 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0348 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. (0.01235) BD*( 1) H 1 - N 6 ( 71.92%) 0.8480* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 28.08%) -0.5299* N 6 s( 22.81%)p 3.38( 77.16%)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 107. (0.01235) BD*( 1) H 2 - N 5 ( 71.92%) 0.8480* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 28.08%) -0.5299* N 5 s( 22.81%)p 3.38( 77.16%)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 108. (0.01235) BD*( 1) H 3 - N 4 ( 71.92%) 0.8480* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 28.08%) -0.5299* N 4 s( 22.81%)p 3.38( 77.16%)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 109. (0.01539) BD*( 1) N 4 - B 7 ( 23.53%) 0.4851* N 4 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 7 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7260 0.0213 0.3932 0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 0.0274 -0.0206 110. (0.01539) BD*( 1) N 4 - B 9 ( 23.53%) 0.4851* N 4 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( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7260 0.0213 -0.3932 -0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0274 0.0206 111. (0.17643) BD*( 2) N 4 - B 9 ( 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 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 112. (0.01539) BD*( 1) N 5 - B 7 ( 23.53%) 0.4851* N 5 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0610 0.0137 -0.7812 0.0081 0.0000 0.0000 0.0010 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 7 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0225 0.0359 0.8254 0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 0.0449 0.0206 113. (0.17643) BD*( 2) N 5 - B 7 ( 11.79%) 0.3433* N 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0037 -0.0027 0.0000 0.0000 ( 88.21%) -0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0096 0.0606 0.0000 0.0000 114. (0.01539) BD*( 1) N 5 - B 11 ( 23.53%) 0.4851* N 5 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6460 -0.0138 -0.4435 -0.0078 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0027 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4322 -0.0084 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 115. (0.01539) BD*( 1) N 6 - B 9 ( 23.53%) 0.4851* N 6 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0610 -0.0137 -0.7812 0.0081 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 9 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0225 -0.0359 0.8254 0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0449 0.0206 116. (0.01539) BD*( 1) N 6 - B 11 ( 23.53%) 0.4851* N 6 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 11 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7036 0.0572 0.4322 -0.0084 0.0000 0.0000 0.0417 0.0000 0.0000 0.0175 -0.0206 117. (0.17643) BD*( 2) N 6 - B 11 ( 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 0.0042 -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 0.0315 0.0000 -0.0477 -0.0386 0.0000 0.0000 118. (0.00613) BD*( 1) B 7 - H 8 ( 54.03%) 0.7350* B 7 s( 37.49%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 119. (0.00613) BD*( 1) B 9 - H 10 ( 54.03%) 0.7350* B 9 s( 37.49%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 120. (0.00613) BD*( 1) B 11 - H 12 ( 54.03%) 0.7350* B 11 s( 37.49%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.0000 0.0000 -0.7898 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 45.97%) -0.6780* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 4. BD ( 1) N 4 - B 7 90.0 208.5 90.0 204.5 4.1 90.0 30.9 2.3 5. BD ( 1) N 4 - B 9 90.0 331.5 90.0 335.5 4.1 90.0 149.1 2.3 6. BD ( 2) N 4 - B 9 90.0 331.5 0.0 0.0 90.0 0.0 0.0 90.0 7. BD ( 1) N 5 - B 7 90.0 91.5 90.0 95.5 4.1 90.0 269.1 2.3 8. BD ( 2) N 5 - B 7 90.0 91.5 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) N 5 - B 11 90.0 328.5 90.0 324.5 4.1 90.0 150.9 2.3 10. BD ( 1) N 6 - B 9 90.0 88.5 90.0 84.5 4.1 90.0 270.9 2.3 11. BD ( 1) N 6 - B 11 90.0 211.5 90.0 215.5 4.1 90.0 29.1 2.3 12. BD ( 2) N 6 - B 11 90.0 211.5 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) N 4 - B 9 90.0 331.5 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) N 5 - B 7 90.0 91.5 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) N 6 - B 11 90.0 211.5 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) H 1 - N 6 / 78. RY*( 1) B 9 0.90 1.53 0.033 1. BD ( 1) H 1 - N 6 / 92. RY*( 1) B 11 0.90 1.53 0.033 1. BD ( 1) H 1 - N 6 /110. BD*( 1) N 4 - B 9 1.83 1.12 0.040 1. BD ( 1) H 1 - N 6 /114. BD*( 1) N 5 - B 11 1.83 1.12 0.040 1. BD ( 1) H 1 - N 6 /115. BD*( 1) N 6 - B 9 1.12 1.12 0.032 1. BD ( 1) H 1 - N 6 /116. BD*( 1) N 6 - B 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 5 / 64. RY*( 1) B 7 0.90 1.53 0.033 2. BD ( 1) H 2 - N 5 / 92. RY*( 1) B 11 0.90 1.53 0.033 2. BD ( 1) H 2 - N 5 /109. BD*( 1) N 4 - B 7 1.83 1.12 0.040 2. BD ( 1) H 2 - N 5 /112. BD*( 1) N 5 - B 7 1.12 1.12 0.032 2. BD ( 1) H 2 - N 5 /114. BD*( 1) N 5 - B 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 5 /116. BD*( 1) N 6 - B 11 1.83 1.12 0.040 3. BD ( 1) H 3 - N 4 / 64. RY*( 1) B 7 0.90 1.53 0.033 3. BD ( 1) H 3 - N 4 / 78. RY*( 1) B 9 0.90 1.53 0.033 3. BD ( 1) H 3 - N 4 /109. BD*( 1) N 4 - B 7 1.12 1.12 0.032 3. BD ( 1) H 3 - N 4 /110. BD*( 1) N 4 - B 9 1.12 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 1.12 0.034 4. BD ( 1) N 4 - B 7 /107. BD*( 1) H 2 - N 5 1.89 1.18 0.042 4. BD ( 1) N 4 - B 7 /108. BD*( 1) H 3 - N 4 1.65 1.18 0.039 4. BD ( 1) N 4 - B 7 /110. 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 0.64 1.19 0.025 4. BD ( 1) N 4 - B 7 /119. BD*( 1) B 9 - H 10 1.52 1.20 0.038 5. BD ( 1) N 4 - B 9 / 65. RY*( 2) B 7 1.29 1.12 0.034 5. BD ( 1) N 4 - B 9 /106. BD*( 1) H 1 - N 6 1.89 1.18 0.042 5. BD ( 1) N 4 - B 9 /108. BD*( 1) H 3 - N 4 1.65 1.18 0.039 5. BD ( 1) N 4 - B 9 /109. BD*( 1) N 4 - B 7 5.01 1.19 0.069 5. BD ( 1) N 4 - B 9 /112. BD*( 1) N 5 - B 7 0.64 1.19 0.025 5. BD ( 1) N 4 - B 9 /118. BD*( 1) B 7 - H 8 1.52 1.20 0.038 6. BD ( 2) N 4 - B 9 / 31. RY*( 2) H 3 0.74 2.54 0.040 6. BD ( 2) N 4 - B 9 / 66. RY*( 3) B 7 0.95 1.85 0.039 6. BD ( 2) N 4 - B 9 / 70. RY*( 7) B 7 1.18 1.08 0.033 6. BD ( 2) N 4 - B 9 /111. BD*( 2) N 4 - B 9 0.72 0.33 0.014 6. BD ( 2) N 4 - B 9 /113. BD*( 2) N 5 - B 7 37.56 0.33 0.100 7. BD ( 1) N 5 - B 7 / 93. RY*( 2) B 11 1.29 1.12 0.034 7. BD ( 1) N 5 - B 7 /107. BD*( 1) H 2 - N 5 1.65 1.18 0.039 7. BD ( 1) N 5 - B 7 /108. BD*( 1) H 3 - N 4 1.89 1.18 0.042 7. BD ( 1) N 5 - B 7 /114. BD*( 1) N 5 - B 11 5.01 1.19 0.069 7. BD ( 1) N 5 - B 7 /116. BD*( 1) N 6 - B 11 0.64 1.19 0.025 7. BD ( 1) N 5 - B 7 /120. BD*( 1) B 11 - H 12 1.52 1.20 0.038 8. BD ( 2) N 5 - B 7 / 27. RY*( 2) H 2 0.74 2.54 0.040 8. BD ( 2) N 5 - B 7 / 94. RY*( 3) B 11 0.95 1.85 0.039 8. BD ( 2) N 5 - B 7 / 98. RY*( 7) B 11 1.18 1.08 0.033 8. BD ( 2) N 5 - B 7 /113. BD*( 2) N 5 - B 7 0.72 0.33 0.014 8. BD ( 2) N 5 - B 7 /117. BD*( 2) N 6 - B 11 37.56 0.33 0.100 9. BD ( 1) N 5 - B 11 / 65. RY*( 2) B 7 1.29 1.12 0.034 9. BD ( 1) N 5 - B 11 /106. BD*( 1) H 1 - N 6 1.89 1.18 0.042 9. BD ( 1) N 5 - B 11 /107. BD*( 1) H 2 - N 5 1.65 1.18 0.039 9. BD ( 1) N 5 - B 11 /109. BD*( 1) N 4 - B 7 0.64 1.19 0.025 9. BD ( 1) N 5 - B 11 /112. BD*( 1) N 5 - B 7 5.01 1.19 0.069 9. BD ( 1) N 5 - B 11 /118. BD*( 1) B 7 - H 8 1.52 1.20 0.038 10. BD ( 1) N 6 - B 9 / 93. RY*( 2) B 11 1.29 1.12 0.034 10. BD ( 1) N 6 - B 9 /106. BD*( 1) H 1 - N 6 1.65 1.18 0.039 10. BD ( 1) N 6 - B 9 /108. BD*( 1) H 3 - N 4 1.89 1.18 0.042 10. BD ( 1) N 6 - B 9 /114. BD*( 1) N 5 - B 11 0.64 1.19 0.025 10. BD ( 1) N 6 - B 9 /116. 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 ( 1) N 6 - B 11 / 79. RY*( 2) B 9 1.29 1.12 0.034 11. BD ( 1) N 6 - B 11 /106. BD*( 1) H 1 - N 6 1.65 1.18 0.039 11. BD ( 1) N 6 - B 11 /107. BD*( 1) H 2 - N 5 1.89 1.18 0.042 11. BD ( 1) N 6 - B 11 /110. BD*( 1) N 4 - B 9 0.64 1.19 0.025 11. BD ( 1) N 6 - B 11 /115. BD*( 1) N 6 - B 9 5.01 1.19 0.069 11. BD ( 1) N 6 - B 11 /119. BD*( 1) B 9 - H 10 1.52 1.20 0.038 12. BD ( 2) N 6 - B 11 / 23. RY*( 2) H 1 0.74 2.54 0.040 12. BD ( 2) N 6 - B 11 / 80. RY*( 3) B 9 0.95 1.85 0.039 12. BD ( 2) N 6 - B 11 / 84. RY*( 7) B 9 1.18 1.08 0.033 12. BD ( 2) N 6 - B 11 /111. BD*( 2) N 4 - B 9 37.56 0.33 0.100 12. BD ( 2) N 6 - B 11 /117. BD*( 2) N 6 - B 11 0.72 0.33 0.014 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 /110. BD*( 1) N 4 - B 9 3.38 0.91 0.050 13. BD ( 1) B 7 - H 8 /114. BD*( 1) N 5 - B 11 3.38 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 3.38 0.91 0.050 14. BD ( 1) B 9 - H 10 /116. BD*( 1) N 6 - B 11 3.38 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 3.38 0.91 0.050 15. BD ( 1) B 11 - H 12 /115. BD*( 1) N 6 - B 9 3.38 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 /110. 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 /114. 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 /116. BD*( 1) N 6 - B 11 0.75 14.64 0.094 19. CR ( 1) B 7 /107. BD*( 1) H 2 - N 5 0.94 7.14 0.074 19. CR ( 1) B 7 /108. BD*( 1) H 3 - N 4 0.94 7.14 0.074 19. CR ( 1) B 7 /110. BD*( 1) N 4 - B 9 2.03 7.16 0.108 19. CR ( 1) B 7 /114. BD*( 1) N 5 - B 11 2.03 7.16 0.108 20. CR ( 1) B 9 /106. BD*( 1) H 1 - N 6 0.94 7.14 0.074 20. CR ( 1) B 9 /108. BD*( 1) H 3 - N 4 0.94 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 /116. BD*( 1) N 6 - B 11 2.03 7.16 0.108 21. CR ( 1) B 11 /106. BD*( 1) H 1 - N 6 0.94 7.14 0.074 21. CR ( 1) B 11 /107. BD*( 1) H 2 - N 5 0.94 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 0.108 111. BD*( 2) N 4 - B 9 / 80. RY*( 3) B 9 0.52 1.51 0.084 111. BD*( 2) N 4 - B 9 / 84. RY*( 7) B 9 1.61 0.75 0.104 113. BD*( 2) N 5 - B 7 / 66. RY*( 3) B 7 0.52 1.51 0.084 113. BD*( 2) N 5 - B 7 / 70. RY*( 7) B 7 1.61 0.75 0.104 117. BD*( 2) N 6 - B 11 / 94. RY*( 3) B 11 0.52 1.51 0.084 117. BD*( 2) N 6 - 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) H 1 - N 6 1.98494 -0.61470 110(v),114(v),115(g),116(g) 78(v),92(v) 2. BD ( 1) H 2 - N 5 1.98494 -0.61470 109(v),116(v),112(g),114(g) 64(v),92(v) 3. BD ( 1) H 3 - N 4 1.98494 -0.61470 112(v),115(v),109(g),110(g) 64(v),78(v) 4. BD ( 1) N 4 - B 7 1.98438 -0.68876 110(g),107(v),108(g),119(v) 79(v),115(v) 5. BD ( 1) N 4 - B 9 1.98438 -0.68876 109(g),106(v),108(g),118(v) 65(v),112(v) 6. BD ( 2) N 4 - B 9 1.82089 -0.27138 113(v),70(v),66(v),31(v) 111(g) 7. BD ( 1) N 5 - B 7 1.98438 -0.68876 114(g),108(v),107(g),120(v) 93(v),116(v) 8. BD ( 2) N 5 - B 7 1.82089 -0.27138 117(v),98(v),94(v),27(v) 113(g) 9. BD ( 1) N 5 - B 11 1.98438 -0.68876 112(g),106(v),107(g),118(v) 65(v),109(v) 10. BD ( 1) N 6 - B 9 1.98438 -0.68876 116(g),108(v),106(g),120(v) 93(v),114(v) 11. BD ( 1) N 6 - B 11 1.98438 -0.68876 115(g),107(v),106(g),119(v) 79(v),110(v) 12. BD ( 2) N 6 - B 11 1.82089 -0.27138 111(v),84(v),80(v),23(v) 117(g) 13. BD ( 1) B 7 - H 8 1.98670 -0.40395 110(v),114(v),34(v),44(v) 14. BD ( 1) B 9 - H 10 1.98670 -0.40395 109(v),116(v),34(v),54(v) 15. BD ( 1) B 11 - H 12 1.98670 -0.40395 112(v),115(v),44(v),54(v) 16. CR ( 1) N 4 1.99943 -14.13092 65(v),79(v),109(g),110(g) 17. CR ( 1) N 5 1.99943 -14.13092 65(v),93(v),112(g),114(g) 18. CR ( 1) N 6 1.99943 -14.13092 79(v),93(v),115(g),116(g) 19. CR ( 1) B 7 1.99917 -6.65243 110(v),114(v),107(v),108(v) 20. CR ( 1) B 9 1.99917 -6.65243 109(v),116(v),106(v),108(v) 21. CR ( 1) B 11 1.99917 -6.65243 112(v),115(v),106(v),107(v) 22. RY*( 1) H 1 0.00102 0.69920 23. RY*( 2) H 1 0.00039 2.26809 24. RY*( 3) H 1 0.00035 2.51078 25. RY*( 4) H 1 0.00001 3.01238 26. RY*( 1) H 2 0.00102 0.69920 27. RY*( 2) H 2 0.00039 2.26809 28. RY*( 3) H 2 0.00035 2.51078 29. RY*( 4) H 2 0.00001 3.01238 30. RY*( 1) H 3 0.00102 0.69920 31. RY*( 2) H 3 0.00039 2.26809 32. RY*( 3) H 3 0.00035 2.51078 33. RY*( 4) H 3 0.00001 3.01238 34. RY*( 1) N 4 0.00156 1.47226 35. RY*( 2) N 4 0.00095 1.19050 36. RY*( 3) N 4 0.00010 2.12757 37. RY*( 4) N 4 0.00009 1.25352 38. RY*( 5) N 4 0.00004 1.98340 39. RY*( 6) N 4 0.00003 2.50496 40. RY*( 7) N 4 0.00002 3.43826 41. RY*( 8) N 4 0.00000 1.51041 42. RY*( 9) N 4 0.00001 2.49543 43. RY*( 10) N 4 0.00001 2.22029 44. RY*( 1) N 5 0.00156 1.47226 45. RY*( 2) N 5 0.00095 1.19050 46. RY*( 3) N 5 0.00010 2.12757 47. RY*( 4) N 5 0.00009 1.25352 48. RY*( 5) N 5 0.00004 1.98340 49. RY*( 6) N 5 0.00003 2.50496 50. RY*( 7) N 5 0.00002 3.44177 51. RY*( 8) N 5 0.00000 1.51041 52. RY*( 9) N 5 0.00001 2.49067 53. RY*( 10) N 5 0.00001 2.22153 54. RY*( 1) N 6 0.00156 1.47226 55. RY*( 2) N 6 0.00095 1.19050 56. RY*( 3) N 6 0.00010 2.12757 57. RY*( 4) N 6 0.00009 1.25352 58. RY*( 5) N 6 0.00004 1.98340 59. RY*( 6) N 6 0.00003 2.50496 60. RY*( 7) N 6 0.00002 3.44177 61. RY*( 8) N 6 0.00000 1.51041 62. RY*( 9) N 6 0.00001 2.49067 63. RY*( 10) N 6 0.00001 2.22153 64. RY*( 1) B 7 0.00332 0.91844 65. RY*( 2) B 7 0.00272 0.42624 66. RY*( 3) B 7 0.00202 1.57569 67. RY*( 4) B 7 0.00072 0.92334 68. RY*( 5) B 7 0.00042 2.00902 69. RY*( 6) B 7 0.00021 2.78016 70. RY*( 7) B 7 0.00012 0.80907 71. RY*( 8) B 7 0.00000 2.16593 72. RY*( 9) B 7 0.00000 1.14569 73. RY*( 10) B 7 0.00001 1.89151 74. RY*( 1) H 8 0.00026 0.73512 75. RY*( 2) H 8 0.00001 2.82208 76. RY*( 3) H 8 0.00001 2.54020 77. RY*( 4) H 8 0.00001 2.22595 78. RY*( 1) B 9 0.00332 0.91844 79. RY*( 2) B 9 0.00272 0.42624 80. RY*( 3) B 9 0.00202 1.57569 81. RY*( 4) B 9 0.00072 0.92334 82. RY*( 5) B 9 0.00042 2.00902 83. RY*( 6) B 9 0.00021 2.78016 84. RY*( 7) B 9 0.00012 0.80907 85. RY*( 8) B 9 0.00000 2.16593 86. RY*( 9) B 9 0.00000 1.14569 87. RY*( 10) B 9 0.00001 1.89151 88. RY*( 1) H 10 0.00026 0.73512 89. RY*( 2) H 10 0.00001 2.82208 90. RY*( 3) H 10 0.00001 2.54020 91. RY*( 4) H 10 0.00001 2.22595 92. RY*( 1) B 11 0.00332 0.91844 93. RY*( 2) B 11 0.00272 0.42624 94. RY*( 3) B 11 0.00202 1.57569 95. RY*( 4) B 11 0.00072 0.92334 96. RY*( 5) B 11 0.00042 2.00902 97. RY*( 6) B 11 0.00021 2.78016 98. RY*( 7) B 11 0.00012 0.80907 99. RY*( 8) B 11 0.00000 1.14569 100. RY*( 9) B 11 0.00000 2.16827 101. RY*( 10) B 11 0.00001 1.88916 102. RY*( 1) H 12 0.00026 0.73512 103. RY*( 2) H 12 0.00001 2.39944 104. RY*( 3) H 12 0.00001 2.96285 105. RY*( 4) H 12 0.00001 2.22595 106. BD*( 1) H 1 - N 6 0.01235 0.49130 107. BD*( 1) H 2 - N 5 0.01235 0.49130 108. BD*( 1) H 3 - N 4 0.01235 0.49130 109. BD*( 1) N 4 - B 7 0.01539 0.50534 110. BD*( 1) N 4 - B 9 0.01539 0.50534 111. BD*( 2) N 4 - B 9 0.17643 0.06325 113(v),117(v),84(g),80(g) 112. BD*( 1) N 5 - B 7 0.01539 0.50534 113. BD*( 2) N 5 - B 7 0.17643 0.06325 117(v),111(v),70(g),66(g) 114. BD*( 1) N 5 - B 11 0.01539 0.50534 115. BD*( 1) N 6 - B 9 0.01539 0.50534 116. BD*( 1) N 6 - B 11 0.01539 0.50534 117. BD*( 2) N 6 - B 11 0.17643 0.06325 113(v),111(v),98(g),94(g) 118. BD*( 1) B 7 - H 8 0.00613 0.50964 119. BD*( 1) B 9 - H 10 0.00613 0.50964 120. BD*( 1) B 11 - H 12 0.00613 0.50964 ------------------------------- Total Lewis 41.27965 ( 98.2849%) Valence non-Lewis 0.67710 ( 1.6121%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -14.1757 -13.8386 -10.2802 -0.0163 -0.0114 0.0344 Low frequencies --- 289.0978 289.0995 404.2449 Diagonal vibrational polarizability: 7.3588066 7.3578403 14.1611728 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 -- 289.0972 289.0988 404.2449 Red. masses -- 2.9299 2.9299 1.9281 Frc consts -- 0.1443 0.1443 0.1856 IR Inten -- 0.0000 0.0000 23.8054 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 -0.16 2 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.16 3 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 -0.16 4 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 0.13 5 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.13 6 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 0.13 7 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 -0.10 8 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 -0.53 9 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.10 10 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 -0.53 11 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 -0.10 12 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 -0.53 4 5 6 E' E' E" Frequencies -- 524.9299 524.9308 709.4060 Red. masses -- 6.4537 6.4536 1.1573 Frc consts -- 1.0478 1.0477 0.3431 IR Inten -- 0.6306 0.6314 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.20 0.00 0.32 -0.13 0.00 0.00 0.00 0.77 2 1 0.16 0.24 0.00 0.28 0.02 0.00 0.00 0.00 -0.57 3 1 0.05 0.35 0.00 0.17 -0.09 0.00 0.00 0.00 -0.21 4 7 -0.05 0.35 0.00 -0.17 -0.09 0.00 0.00 0.00 0.02 5 7 0.29 0.02 0.00 0.16 0.24 0.00 0.00 0.00 0.05 6 7 -0.17 -0.10 0.00 0.28 -0.22 0.00 0.00 0.00 -0.07 7 5 0.14 0.06 0.00 -0.28 0.20 0.00 0.00 0.00 0.05 8 1 -0.04 -0.26 0.00 -0.33 0.12 0.00 0.00 0.00 -0.13 9 5 -0.27 -0.05 0.00 -0.17 -0.21 0.00 0.00 0.00 -0.04 10 1 -0.13 -0.28 0.00 -0.31 0.03 0.00 0.00 0.00 0.09 11 5 0.03 -0.35 0.00 0.13 0.09 0.00 0.00 0.00 -0.01 12 1 -0.07 -0.34 0.00 -0.24 0.09 0.00 0.00 0.00 0.03 7 8 9 E" A2" A1' Frequencies -- 709.4454 731.4935 864.5191 Red. masses -- 1.1573 1.2621 7.4080 Frc consts -- 0.3432 0.3979 3.2621 IR Inten -- 0.0000 59.9402 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.21 0.00 0.00 0.56 0.36 -0.21 0.00 2 1 0.00 0.00 -0.57 0.00 0.00 0.56 -0.36 -0.21 0.00 3 1 0.00 0.00 0.77 0.00 0.00 0.56 0.00 0.41 0.00 4 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 5 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 6 7 0.00 0.00 0.02 0.00 0.00 0.02 0.35 -0.20 0.00 7 5 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 8 1 0.00 0.00 0.03 0.00 0.00 0.08 -0.02 0.01 0.00 9 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.01 0.00 0.00 10 1 0.00 0.00 0.09 0.00 0.00 0.08 0.02 0.01 0.00 11 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 12 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 10 11 12 E" E" A2" Frequencies -- 927.8309 927.8314 937.1009 Red. masses -- 1.4786 1.4786 1.4540 Frc consts -- 0.7500 0.7500 0.7523 IR Inten -- 0.0000 0.0000 235.8055 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.18 0.00 0.00 -0.05 0.00 0.00 -0.28 2 1 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 -0.28 3 1 0.00 0.00 0.05 0.00 0.00 0.18 0.00 0.00 -0.28 4 7 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.06 5 7 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.06 6 7 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.06 7 5 0.00 0.00 0.16 0.00 0.00 0.04 0.00 0.00 -0.10 8 1 0.00 0.00 -0.75 0.00 0.00 -0.20 0.00 0.00 0.49 9 5 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 -0.10 10 1 0.00 0.00 0.55 0.00 0.00 -0.55 0.00 0.00 0.49 11 5 0.00 0.00 -0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 12 1 0.00 0.00 0.20 0.00 0.00 0.75 0.00 0.00 0.49 13 14 15 ?A ?A ?A Frequencies -- 944.5961 944.6011 944.9228 Red. masses -- 1.6468 1.6468 5.7221 Frc consts -- 0.8657 0.8657 3.0102 IR Inten -- 0.0041 0.0043 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.26 0.00 0.04 -0.12 0.00 -0.01 0.01 0.00 2 1 -0.17 0.16 0.00 -0.06 0.23 0.00 0.01 0.01 0.00 3 1 0.08 -0.09 0.00 -0.31 -0.02 0.00 0.00 -0.01 0.00 4 7 0.01 -0.09 0.00 -0.05 -0.02 0.00 0.00 0.01 0.00 5 7 -0.07 0.00 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 6 7 0.04 0.03 0.00 0.07 -0.05 0.00 0.01 0.00 0.00 7 5 0.08 0.08 0.00 0.09 -0.09 0.00 0.34 -0.20 0.00 8 1 0.37 0.57 0.00 0.02 -0.22 0.00 0.37 -0.21 0.00 9 5 -0.12 0.02 0.00 0.04 0.11 0.00 -0.34 -0.20 0.00 10 1 -0.33 0.38 0.00 -0.16 0.48 0.00 -0.37 -0.20 0.00 11 5 0.03 -0.13 0.00 -0.11 -0.03 0.00 0.00 0.39 0.00 12 1 0.18 -0.13 0.00 -0.68 -0.04 0.00 0.00 0.42 0.00 16 17 18 A2' E' E' Frequencies -- 1052.1611 1080.9199 1080.9257 Red. masses -- 1.0307 1.2599 1.2599 Frc consts -- 0.6722 0.8673 0.8673 IR Inten -- 0.0000 0.1959 0.1963 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.26 0.00 0.05 0.16 0.00 0.31 0.51 0.00 2 1 0.15 -0.26 0.00 0.20 -0.39 0.00 -0.24 0.36 0.00 3 1 -0.30 0.00 0.00 0.60 0.01 0.00 0.16 -0.04 0.00 4 7 -0.02 0.00 0.00 0.09 0.01 0.00 0.02 -0.03 0.00 5 7 0.01 -0.02 0.00 0.01 -0.07 0.00 -0.06 0.05 0.00 6 7 0.01 0.02 0.00 -0.02 0.04 0.00 0.05 0.08 0.00 7 5 0.00 -0.01 0.00 -0.05 0.02 0.00 0.00 -0.03 0.00 8 1 0.25 0.43 0.00 -0.11 -0.09 0.00 -0.24 -0.44 0.00 9 5 0.00 0.01 0.00 -0.04 0.00 0.00 -0.02 -0.03 0.00 10 1 0.25 -0.43 0.00 -0.22 0.30 0.00 0.15 -0.34 0.00 11 5 0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.05 0.00 12 1 -0.49 0.00 0.00 -0.50 0.01 0.00 -0.13 -0.05 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.4653 1314.3049 1400.2766 Red. masses -- 4.3350 1.4689 1.9479 Frc consts -- 3.9619 1.4950 2.2503 IR Inten -- 0.0000 0.0000 11.0455 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 -0.15 -0.09 0.00 2 1 -0.19 0.33 0.00 -0.26 0.44 0.00 -0.27 0.34 0.00 3 1 0.38 0.00 0.00 0.51 0.00 0.00 -0.59 0.02 0.00 4 7 0.15 0.00 0.00 -0.11 0.00 0.00 0.07 0.02 0.00 5 7 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.02 -0.07 0.00 6 7 -0.07 -0.13 0.00 0.05 0.09 0.00 -0.06 0.06 0.00 7 5 -0.14 -0.25 0.00 0.01 0.01 0.00 -0.04 0.08 0.00 8 1 0.14 0.25 0.00 0.12 0.21 0.00 -0.15 -0.05 0.00 9 5 -0.14 0.25 0.00 0.01 -0.01 0.00 0.03 -0.15 0.00 10 1 0.14 -0.25 0.00 0.12 -0.21 0.00 -0.23 0.25 0.00 11 5 0.29 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 0.00 12 1 -0.28 0.00 0.00 -0.24 0.00 0.00 -0.45 0.03 0.00 22 23 24 E' E' E' Frequencies -- 1400.2941 1492.4263 1492.4277 Red. masses -- 1.9479 4.2248 4.2246 Frc consts -- 2.2504 5.5442 5.5440 IR Inten -- 11.0317 493.8149 493.8473 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 -0.52 0.00 -0.31 -0.50 0.00 0.00 -0.18 0.00 2 1 0.16 -0.41 0.00 0.27 -0.34 0.00 -0.16 0.40 0.00 3 1 -0.16 -0.09 0.00 -0.16 0.09 0.00 -0.59 -0.02 0.00 4 7 0.02 -0.08 0.00 0.07 0.09 0.00 0.27 -0.02 0.00 5 7 -0.08 0.02 0.00 -0.04 0.21 0.00 0.16 -0.14 0.00 6 7 0.05 0.05 0.00 0.12 0.25 0.00 0.11 0.02 0.00 7 5 0.12 0.16 0.00 -0.09 -0.24 0.00 -0.18 0.02 0.00 8 1 -0.20 -0.40 0.00 0.16 0.18 0.00 -0.13 0.15 0.00 9 5 -0.12 0.10 0.00 -0.01 -0.22 0.00 -0.20 0.10 0.00 10 1 0.10 -0.32 0.00 -0.21 0.08 0.00 -0.03 -0.22 0.00 11 5 0.05 -0.07 0.00 -0.07 -0.17 0.00 -0.26 0.04 0.00 12 1 -0.12 -0.10 0.00 0.06 -0.19 0.00 0.24 0.05 0.00 25 26 27 E' E' A1' Frequencies -- 2640.7427 2640.7446 2650.6577 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5142 4.5142 4.5574 IR Inten -- 283.4688 283.4020 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 2 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 3 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 5 -0.06 0.04 0.00 -0.02 0.01 0.00 0.05 -0.03 0.00 8 1 0.68 -0.39 0.00 0.18 -0.10 0.00 -0.50 0.29 0.00 9 5 -0.05 -0.03 0.00 0.05 0.03 0.00 -0.05 -0.03 0.00 10 1 0.50 0.29 0.00 -0.50 -0.29 0.00 0.50 0.29 0.00 11 5 0.00 0.02 0.00 0.00 0.08 0.00 0.00 0.06 0.00 12 1 0.00 -0.21 0.00 0.00 -0.78 0.00 0.00 -0.57 0.00 28 29 30 A1' E' E' Frequencies -- 3640.7224 3642.5486 3642.5497 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4093 8.4124 8.4124 IR Inten -- 0.0000 39.5385 39.5274 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 -0.29 0.00 0.68 -0.39 0.00 -0.18 0.10 0.00 2 1 -0.50 -0.29 0.00 0.50 0.29 0.00 0.50 0.29 0.00 3 1 0.00 0.58 0.00 0.00 -0.21 0.00 0.00 0.79 0.00 4 7 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 5 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 6 7 -0.04 0.02 0.00 -0.05 0.03 0.00 0.01 -0.01 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.51228 342.51228 685.02457 X 0.03208 0.99949 0.00000 Y 0.99949 -0.03208 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25288 0.25288 0.12644 Rotational constants (GHZ): 5.26913 5.26913 2.63456 Zero-point vibrational energy 245780.1 (Joules/Mol) 58.74284 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.95 415.95 581.62 755.26 755.26 (Kelvin) 1020.68 1020.73 1052.45 1243.85 1334.94 1334.94 1348.28 1359.06 1359.07 1359.53 1513.82 1555.20 1555.21 1791.94 1890.99 2014.68 2014.71 2147.27 2147.27 3799.43 3799.44 3813.70 5238.18 5240.81 5240.81 Zero-point correction= 0.093613 (Hartree/Particle) Thermal correction to Energy= 0.098825 Thermal correction to Enthalpy= 0.099770 Thermal correction to Gibbs Free Energy= 0.067177 Sum of electronic and zero-point Energies= -242.590969 Sum of electronic and thermal Energies= -242.585756 Sum of electronic and thermal Enthalpies= -242.584812 Sum of electronic and thermal Free Energies= -242.617405 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.014 20.449 68.598 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.236 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 0.947 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.126160D-30 -30.899077 -71.147754 Total V=0 0.144436D+13 12.159674 27.998684 Vib (Bot) 0.259920D-42 -42.585160 -98.055954 Vib (Bot) 1 0.661810D+00 -0.179267 -0.412777 Vib (Bot) 2 0.661805D+00 -0.179270 -0.412784 Vib (Bot) 3 0.439538D+00 -0.357004 -0.822032 Vib (Bot) 4 0.306104D+00 -0.514131 -1.183831 Vib (Bot) 5 0.306103D+00 -0.514132 -1.183834 Vib (V=0) 0.297571D+01 0.473591 1.090484 Vib (V=0) 1 0.132945D+01 0.123673 0.284768 Vib (V=0) 2 0.132945D+01 0.123672 0.284765 Vib (V=0) 3 0.116573D+01 0.066597 0.153345 Vib (V=0) 4 0.108626D+01 0.035933 0.082740 Vib (V=0) 5 0.108626D+01 0.035933 0.082739 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169131D+05 4.228224 9.735846 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000040783 0.000023546 0.000000000 2 1 0.000000000 -0.000047092 0.000000000 3 1 0.000040783 0.000023546 0.000000000 4 7 -0.000230260 -0.000132940 0.000000000 5 7 0.000000000 0.000265881 0.000000000 6 7 0.000230260 -0.000132940 0.000000000 7 5 0.000232121 -0.000134015 0.000000000 8 1 -0.000050239 0.000029006 0.000000000 9 5 0.000000000 0.000268030 0.000000000 10 1 0.000000000 -0.000058011 0.000000000 11 5 -0.000232121 -0.000134015 0.000000000 12 1 0.000050239 0.000029006 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268030 RMS 0.000111099 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 0.01377 0.02648 0.03931 Eigenvalues --- 0.03932 0.04352 0.04712 0.04713 0.05462 Eigenvalues --- 0.05462 0.08137 0.08137 0.13845 0.16556 Eigenvalues --- 0.16556 0.17013 0.17470 0.22360 0.32872 Eigenvalues --- 0.32872 0.60003 0.60004 0.71546 0.74234 Eigenvalues --- 0.99823 0.99823 1.15095 1.15095 1.15335 Angle between quadratic step and forces= 41.48 degrees. ClnCor: largest displacement from symmetrization is 1.66D-08 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.83D-15 for atom 12. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.95875 -0.00004 0.00000 0.00033 0.00033 3.95908 Y1 -2.28559 0.00002 0.00000 -0.00019 -0.00019 -2.28577 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 4.57117 -0.00005 0.00000 0.00038 0.00038 4.57155 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.95875 0.00004 0.00000 -0.00033 -0.00033 -3.95908 Y3 -2.28559 0.00002 0.00000 -0.00019 -0.00019 -2.28577 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.30620 -0.00023 0.00000 -0.00046 -0.00046 -2.30665 Y4 -1.33148 -0.00013 0.00000 -0.00026 -0.00026 -1.33175 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 2.66296 0.00027 0.00000 0.00053 0.00053 2.66349 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 2.30620 0.00023 0.00000 0.00046 0.00046 2.30665 Y6 -1.33148 -0.00013 0.00000 -0.00026 -0.00026 -1.33175 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -2.37476 0.00023 0.00000 0.00047 0.00047 -2.37429 Y7 1.37107 -0.00013 0.00000 -0.00027 -0.00027 1.37080 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -4.33041 -0.00005 0.00000 0.00021 0.00021 -4.33021 Y8 2.50016 0.00003 0.00000 -0.00012 -0.00012 2.50005 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -2.74214 0.00027 0.00000 0.00054 0.00054 -2.74160 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 -5.00033 -0.00006 0.00000 0.00024 0.00024 -5.00009 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.37476 -0.00023 0.00000 -0.00047 -0.00047 2.37429 Y11 1.37107 -0.00013 0.00000 -0.00027 -0.00027 1.37080 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 4.33041 0.00005 0.00000 -0.00021 -0.00021 4.33021 Y12 2.50016 0.00003 0.00000 -0.00012 -0.00012 2.50005 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.000537 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-3.788789D-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 Fri May 11 12:33:14 2018.