Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1220. 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 24-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ce1116\Desktop\3rdyearlab\borazine_opt_ce_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------ borazine frequency ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.09511 -1.20962 0. H 0. -2.6459 0. H -2.09511 -1.20962 0. H -2.29142 1.32295 0. H 0. 2.41923 0. H 2.29142 1.32295 0. N 0. 1.40948 0. N -1.22065 -0.70474 0. N 1.22065 -0.70474 0. B -1.25657 0.72548 0. B 1.25657 0.72548 0. B 0. -1.45096 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 2.095114 -1.209615 0.000000 2 1 0 0.000000 -2.645902 0.000000 3 1 0 -2.095114 -1.209615 0.000000 4 1 0 -2.291418 1.322951 0.000000 5 1 0 0.000000 2.419229 0.000000 6 1 0 2.291418 1.322951 0.000000 7 7 0 0.000000 1.409484 0.000000 8 7 0 -1.220649 -0.704742 0.000000 9 7 0 1.220649 -0.704742 0.000000 10 5 0 -1.256568 0.725480 0.000000 11 5 0 1.256568 0.725480 0.000000 12 5 0 0.000000 -1.450959 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540162 0.000000 3 H 4.190228 2.540162 0.000000 4 H 5.065131 4.582837 2.540163 0.000000 5 H 4.190228 5.065131 4.190228 2.540162 0.000000 6 H 2.540163 4.582837 5.065131 4.582836 2.540162 7 N 3.353980 4.055386 3.353980 2.293051 1.009745 8 N 3.353980 2.293052 1.009745 2.293051 3.353980 9 N 1.009745 2.293052 3.353980 4.055386 3.353980 10 B 3.870189 3.597941 2.108969 1.194942 2.108969 11 B 2.108969 3.597941 3.870189 3.597941 2.108969 12 B 2.108969 1.194943 2.108969 3.597940 3.870188 6 7 8 9 10 6 H 0.000000 7 N 2.293051 0.000000 8 N 4.055386 2.441298 0.000000 9 N 2.293051 2.441298 2.441298 0.000000 10 B 3.597941 1.430673 1.430673 2.860444 0.000000 11 B 1.194942 1.430673 2.860444 1.430673 2.513136 12 B 3.597940 2.860443 1.430672 1.430672 2.513135 11 12 11 B 0.000000 12 B 2.513135 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 2.095114 -1.209615 0.000000 2 1 0 0.000000 -2.645902 0.000000 3 1 0 -2.095114 -1.209615 0.000000 4 1 0 -2.291418 1.322951 0.000000 5 1 0 0.000000 2.419229 0.000000 6 1 0 2.291418 1.322951 0.000000 7 7 0 0.000000 1.409484 0.000000 8 7 0 -1.220649 -0.704742 0.000000 9 7 0 1.220649 -0.704742 0.000000 10 5 0 -1.256568 0.725480 0.000000 11 5 0 1.256568 0.725480 0.000000 12 5 0 0.000000 -1.450960 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684065 5.2684065 2.6342032 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 197.7427569465 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -242.684599021 A.U. after 11 cycles NFock= 11 Conv=0.35D-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=33414918. 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= 5.80D+00 6.87D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.86D-01 8.93D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.34D-03 9.40D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 2.47D-05 8.62D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.27D-07 5.03D-05. 12 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 4.37D-10 4.23D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 5.82D-13 1.26D-07. InvSVY: IOpt=1 It= 1 EMax= 9.42D-16 Solved reduced A of dimension 105 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 -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74680 Alpha occ. eigenvalues -- -6.74680 -0.88852 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27591 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12495 0.16900 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28696 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42103 0.45498 0.45498 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63674 0.67010 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79018 0.79018 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87426 0.88027 0.88495 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07219 1.09347 Alpha virt. eigenvalues -- 1.11082 1.12903 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30854 1.30854 1.31028 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49851 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80265 1.80265 1.84795 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98903 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32515 2.33069 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35656 2.37692 2.37692 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49615 2.49615 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73525 2.90051 2.90051 Alpha virt. eigenvalues -- 2.90128 3.11326 3.14819 3.14819 3.15235 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56572 3.62912 3.62912 Alpha virt. eigenvalues -- 4.02027 4.16618 4.16618 4.31299 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74680 1 1 H 1S -0.00015 -0.00009 0.00014 -0.00023 -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 0.00000 -0.00001 0.00001 -0.00061 0.00000 7 2S 0.00000 0.00000 0.00006 0.00411 0.00000 8 3PX 0.00001 0.00000 0.00000 0.00000 -0.00009 9 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00015 -0.00009 0.00014 -0.00023 0.00002 12 2S -0.00027 0.00016 -0.00033 0.00026 0.00040 13 3PX -0.00007 0.00004 -0.00003 0.00021 0.00004 14 3PY -0.00004 0.00002 -0.00002 0.00012 0.00034 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00001 0.00000 0.00001 -0.00061 -0.00051 17 2S 0.00000 0.00000 0.00006 0.00411 -0.00031 18 3PX -0.00001 -0.00001 -0.00002 -0.00001 0.00010 19 3PY 0.00001 0.00000 0.00001 0.00001 -0.00011 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00017 0.00014 -0.00023 0.00000 22 2S 0.00000 -0.00031 -0.00033 0.00026 0.00000 23 3PX 0.00001 0.00000 0.00000 0.00000 -0.00056 24 3PY 0.00000 0.00009 0.00004 -0.00024 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00001 0.00000 0.00001 -0.00061 0.00051 27 2S 0.00000 0.00000 0.00006 0.00411 0.00031 28 3PX -0.00001 0.00001 0.00002 0.00001 0.00010 29 3PY -0.00001 0.00000 0.00001 0.00001 0.00011 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00000 32 2S 0.00000 0.02840 0.02017 0.00097 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 -0.00027 34 2PY 0.00000 0.00038 0.00025 -0.00038 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00368 0.00246 -0.00857 0.00000 37 3PX 0.00003 0.00000 0.00000 0.00000 0.00317 38 3PY 0.00000 -0.00011 0.00010 0.00492 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00705 -0.00501 0.00042 0.00000 41 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00000 42 4ZZ 0.00000 -0.00693 -0.00486 0.00066 0.00000 43 4XY -0.00003 0.00000 0.00000 0.00000 0.00035 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 8 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 -0.00857 0.00102 52 3PX 0.00009 -0.00004 -0.00009 -0.00426 0.00020 53 3PY 0.00004 -0.00005 -0.00005 -0.00246 -0.00171 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00594 0.00345 -0.00493 0.00015 -0.00049 56 4YY -0.00607 0.00347 -0.00499 0.00033 -0.00013 57 4ZZ -0.00600 0.00346 -0.00486 0.00066 0.00004 58 4XY 0.00010 -0.00007 0.00005 -0.00018 -0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S -0.70187 -0.40522 0.57308 -0.00007 0.00025 62 2S -0.02460 -0.01420 0.02017 0.00097 0.00013 63 2PX -0.00028 -0.00016 0.00021 -0.00033 0.00003 64 2PY 0.00016 0.00009 -0.00012 0.00019 -0.00017 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00318 -0.00184 0.00246 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0.00000 0.00000 0.00000 102 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 0.00000 0.00001 0.00000 107 2S 0.00000 -0.00037 -0.00008 -0.00130 0.00000 108 2PX 0.00001 -0.00061 -0.00007 -0.00190 0.00000 109 2PY 0.00001 -0.00077 0.00016 -0.00180 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 111 3S 0.00001 0.00026 -0.00079 -0.00253 0.00000 112 3PX 0.00005 -0.00103 0.00000 -0.00556 0.00000 113 3PY 0.00010 0.00254 -0.00034 0.00402 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 115 4XX 0.00000 -0.00006 0.00000 -0.00022 0.00000 116 4YY 0.00000 0.00016 0.00007 0.00059 0.00000 117 4ZZ 0.00000 0.00001 0.00000 0.00002 0.00000 118 4XY 0.00000 0.00003 0.00005 0.00021 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 96 97 98 99 100 96 3S 0.07624 97 3PX 0.00000 0.02302 98 3PY 0.00000 0.00000 0.02057 99 3PZ 0.00000 0.00000 0.00000 0.03349 100 4XX 0.00241 0.00000 0.00000 0.00000 0.00350 101 4YY 0.00014 0.00000 0.00000 0.00000 -0.00088 102 4ZZ -0.00307 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00001 0.00002 0.00013 0.00000 0.00000 107 2S 0.00026 0.00178 -0.00027 0.00000 0.00003 108 2PX -0.00087 0.00021 -0.00261 0.00000 0.00003 109 2PY -0.00244 0.00261 -0.00210 0.00000 0.00004 110 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 111 3S 0.00338 0.00030 -0.00002 0.00000 0.00013 112 3PX -0.00016 -0.00055 -0.00304 0.00000 0.00021 113 3PY 0.00044 -0.00110 0.00001 0.00000 -0.00042 114 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 115 4XX -0.00027 0.00013 -0.00029 0.00000 0.00000 116 4YY 0.00035 -0.00022 0.00035 0.00000 -0.00001 117 4ZZ 0.00003 -0.00010 0.00003 0.00000 0.00000 118 4XY -0.00001 0.00004 -0.00005 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 101 102 103 104 105 101 4YY 0.00350 102 4ZZ -0.00014 0.00100 103 4XY 0.00000 0.00000 0.00347 104 4XZ 0.00000 0.00000 0.00000 0.00092 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00003 0.00001 0.00013 0.00000 0.00000 108 2PX -0.00002 0.00001 0.00017 0.00000 0.00000 109 2PY 0.00012 0.00000 0.00036 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00010 111 3S -0.00021 0.00003 0.00015 0.00000 0.00000 112 3PX -0.00044 0.00006 0.00001 0.00000 0.00000 113 3PY 0.00053 -0.00013 0.00006 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00027 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00003 0.00000 0.00001 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00004 0.00000 0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 107 108 109 110 106 12 B 1S 2.04689 107 2S -0.00228 0.20678 108 2PX 0.00000 0.00000 0.29944 109 2PY 0.00000 0.00000 0.00000 0.32141 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.10986 111 3S -0.01752 0.09220 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.03721 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.02552 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03779 115 4XX -0.00187 0.00396 0.00000 0.00000 0.00000 116 4YY -0.00188 0.00186 0.00000 0.00000 0.00000 117 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.07624 112 3PX 0.00000 0.01934 113 3PY 0.00000 0.00000 0.02424 114 3PZ 0.00000 0.00000 0.00000 0.03349 115 4XX -0.00100 0.00000 0.00000 0.00000 0.00280 116 4YY 0.00355 0.00000 0.00000 0.00000 -0.00065 117 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00021 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00281 117 4ZZ 0.00007 0.00100 118 4XY 0.00000 0.00000 0.00440 119 4XZ 0.00000 0.00000 0.00000 0.00171 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 Gross orbital populations: 1 1 1 H 1S 0.52086 2 2S 0.20148 3 3PX 0.01221 4 3PY 0.00807 5 3PZ 0.00700 6 2 H 1S 0.52875 7 2S 0.55190 8 3PX 0.00042 9 3PY 0.00513 10 3PZ 0.00052 11 3 H 1S 0.52086 12 2S 0.20148 13 3PX 0.01221 14 3PY 0.00807 15 3PZ 0.00700 16 4 H 1S 0.52875 17 2S 0.55190 18 3PX 0.00395 19 3PY 0.00160 20 3PZ 0.00052 21 5 H 1S 0.52086 22 2S 0.20148 23 3PX 0.00600 24 3PY 0.01428 25 3PZ 0.00700 26 6 H 1S 0.52875 27 2S 0.55190 28 3PX 0.00395 29 3PY 0.00160 30 3PZ 0.00052 31 7 N 1S 1.99164 32 2S 0.77182 33 2PX 0.88744 34 2PY 0.80676 35 2PZ 0.86380 36 3S 0.79863 37 3PX 0.33532 38 3PY 0.35004 39 3PZ 0.68627 40 4XX -0.00295 41 4YY -0.00372 42 4ZZ -0.01870 43 4XY 0.00303 44 4XZ 0.00113 45 4YZ 0.00056 46 8 N 1S 1.99164 47 2S 0.77182 48 2PX 0.82693 49 2PY 0.86727 50 2PZ 0.86380 51 3S 0.79863 52 3PX 0.34636 53 3PY 0.33900 54 3PZ 0.68627 55 4XX -0.00543 56 4YY -0.00505 57 4ZZ -0.01870 58 4XY 0.00683 59 4XZ 0.00070 60 4YZ 0.00099 61 9 N 1S 1.99164 62 2S 0.77182 63 2PX 0.82693 64 2PY 0.86727 65 2PZ 0.86380 66 3S 0.79863 67 3PX 0.34636 68 3PY 0.33900 69 3PZ 0.68627 70 4XX -0.00543 71 4YY -0.00505 72 4ZZ -0.01870 73 4XY 0.00683 74 4XZ 0.00070 75 4YZ 0.00099 76 10 B 1S 1.99177 77 2S 0.54678 78 2PX 0.63446 79 2PY 0.61130 80 2PZ 0.25162 81 3S 0.24549 82 3PX 0.09913 83 3PY 0.05926 84 3PZ 0.16730 85 4XX 0.02597 86 4YY 0.02927 87 4ZZ -0.02133 88 4XY 0.02978 89 4XZ 0.00820 90 4YZ 0.01361 91 11 B 1S 1.99177 92 2S 0.54678 93 2PX 0.63446 94 2PY 0.61130 95 2PZ 0.25162 96 3S 0.24549 97 3PX 0.09913 98 3PY 0.05926 99 3PZ 0.16730 100 4XX 0.02597 101 4YY 0.02927 102 4ZZ -0.02133 103 4XY 0.02978 104 4XZ 0.00820 105 4YZ 0.01361 106 12 B 1S 1.99177 107 2S 0.54678 108 2PX 0.59972 109 2PY 0.64605 110 2PZ 0.25162 111 3S 0.24549 112 3PX 0.03932 113 3PY 0.11907 114 3PZ 0.16730 115 4XX 0.02927 116 4YY 0.02267 117 4ZZ -0.02133 118 4XY 0.03307 119 4XZ 0.01631 120 4YZ 0.00549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455293 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779580 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455293 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779580 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455293 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779580 7 N 0.002242 -0.000062 0.002242 -0.037325 0.356187 -0.037325 8 N 0.002242 -0.037325 0.356187 -0.037325 0.002242 -0.000062 9 N 0.356187 -0.037325 0.002242 -0.000062 0.002242 -0.037325 10 B 0.000832 0.002907 -0.030042 0.383124 -0.030042 0.002907 11 B -0.030042 0.002907 0.000832 0.002907 -0.030042 0.383124 12 B -0.030042 0.383124 -0.030042 0.002907 0.000832 0.002907 7 8 9 10 11 12 1 H 0.002242 0.002242 0.356187 0.000832 -0.030042 -0.030042 2 H -0.000062 -0.037325 -0.037325 0.002907 0.002907 0.383124 3 H 0.002242 0.356187 0.002242 -0.030042 0.000832 -0.030042 4 H -0.037325 -0.037325 -0.000062 0.383124 0.002907 0.002907 5 H 0.356187 0.002242 0.002242 -0.030042 -0.030042 0.000832 6 H -0.037325 -0.000062 -0.037325 0.002907 0.383124 0.002907 7 N 6.335053 -0.026638 -0.026638 0.460177 0.460177 -0.017040 8 N -0.026638 6.335053 -0.026638 0.460177 -0.017040 0.460177 9 N -0.026638 -0.026638 6.335053 -0.017040 0.460177 0.460177 10 B 0.460177 0.460177 -0.017040 3.477663 -0.009026 -0.009026 11 B 0.460177 -0.017040 0.460177 -0.009026 3.477663 -0.009026 12 B -0.017040 0.460177 0.460177 -0.009026 -0.009026 3.477663 Mulliken charges: 1 1 H 0.250386 2 H -0.086727 3 H 0.250386 4 H -0.086727 5 H 0.250386 6 H -0.086727 7 N -0.471049 8 N -0.471049 9 N -0.471049 10 B 0.307390 11 B 0.307390 12 B 0.307390 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220663 8 N -0.220663 9 N -0.220663 10 B 0.220663 11 B 0.220663 12 B 0.220663 APT charges: 1 1 H 0.188878 2 H -0.206397 3 H 0.188878 4 H -0.206395 5 H 0.188873 6 H -0.206395 7 N -0.820434 8 N -0.820443 9 N -0.820443 10 B 0.837953 11 B 0.837953 12 B 0.837971 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N -0.631561 8 N -0.631565 9 N -0.631565 10 B 0.631558 11 B 0.631558 12 B 0.631574 Electronic spatial extent (au): = 476.2638 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= -33.2433 YY= -33.2433 ZZ= -36.8218 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1928 YY= 1.1928 ZZ= -2.3856 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3920 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3920 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8722 YYYY= -303.8722 ZZZZ= -36.6061 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2907 XXZZ= -61.7560 YYZZ= -61.7560 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977427569465D+02 E-N=-9.594876853272D+02 KE= 2.403795384288D+02 Symmetry A1 KE= 1.512549376656D+02 Symmetry A2 KE= 2.950882693533D+00 Symmetry B1 KE= 8.093661893410D+01 Symmetry B2 KE= 5.237099135547D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315468 21.954832 2 (E')--O -14.315468 21.954832 3 (A1')--O -14.315465 21.954764 4 (A1')--O -6.746803 10.796651 5 (E')--O -6.746795 10.794927 6 (E')--O -6.746795 10.794927 7 (A1')--O -0.888515 1.824985 8 (E')--O -0.835122 1.979205 9 (E')--O -0.835122 1.979205 10 (A1')--O -0.551320 1.276464 11 (E')--O -0.524546 1.473066 12 (E')--O -0.524546 1.473066 13 (E')--O -0.434000 1.481278 14 (E')--O -0.434000 1.481278 15 (A2')--O -0.431977 1.596571 16 (A1')--O -0.386487 0.902866 17 (A2")--O -0.361299 1.143108 18 (E')--O -0.319947 1.188431 19 (E')--O -0.319947 1.188431 20 (E")--O -0.275907 1.475441 21 (E")--O -0.275907 1.475441 22 (E")--V 0.024217 1.052949 23 (E")--V 0.024217 1.052949 24 (A1')--V 0.089520 1.039949 25 (E')--V 0.118240 1.085615 26 (E')--V 0.118240 1.085615 27 (A2")--V 0.124946 1.392391 28 (A1')--V 0.169001 1.091887 29 (E')--V 0.196428 1.111785 30 (E')--V 0.196428 1.111785 31 (A2')--V 0.242526 0.752741 32 (E')--V 0.271825 1.069801 33 (E')--V 0.271825 1.069801 34 (A1')--V 0.286956 1.027079 35 (E')--V 0.345613 1.607846 36 (E')--V 0.345613 1.607846 37 (A2")--V 0.421031 1.588799 38 (E')--V 0.454981 1.253643 39 (E')--V 0.454981 1.253643 40 (E")--V 0.479113 1.517023 41 (E")--V 0.479113 1.517023 42 (A1')--V 0.500841 1.391353 43 (E')--V 0.553031 2.133034 44 (E')--V 0.553031 2.133034 45 (A1')--V 0.636735 3.007774 46 (A2')--V 0.670098 2.913794 47 (E')--V 0.763916 2.073335 48 (E')--V 0.763916 2.073335 49 (E")--V 0.790181 2.857761 50 (E")--V 0.790181 2.857761 51 (E')--V 0.838018 2.552390 52 (E')--V 0.838018 2.552390 53 (A1')--V 0.874257 1.927243 54 (A2")--V 0.880273 2.876438 55 (A1')--V 0.884947 2.846272 56 (E')--V 0.889108 2.602036 57 (E')--V 0.889108 2.602036 58 (A2')--V 1.020899 2.261563 59 (E')--V 1.072191 2.407028 60 (E')--V 1.072191 2.407028 61 (A1")--V 1.093471 2.039153 62 (A1')--V 1.110816 2.632543 63 (A2")--V 1.129027 2.032553 64 (E")--V 1.209577 2.101116 65 (E")--V 1.209577 2.101116 66 (E')--V 1.247119 2.313112 67 (E')--V 1.247119 2.313112 68 (E")--V 1.308544 2.291378 69 (E")--V 1.308544 2.291378 70 (A1')--V 1.310279 2.176813 71 (E')--V 1.421701 2.745393 72 (E')--V 1.421701 2.745393 73 (A1')--V 1.498513 2.514563 74 (A2')--V 1.662680 3.325405 75 (E')--V 1.744713 3.159509 76 (E')--V 1.744713 3.159509 77 (E')--V 1.802645 3.023600 78 (E')--V 1.802645 3.023600 79 (E")--V 1.847949 2.817965 80 (E")--V 1.847949 2.817965 81 (A2")--V 1.913975 2.886404 82 (E')--V 1.932769 3.310370 83 (E')--V 1.932769 3.310370 84 (A1')--V 1.989033 3.270344 85 (E")--V 2.148709 3.311191 86 (E")--V 2.148709 3.311191 87 (A2')--V 2.299215 3.603813 88 (A2")--V 2.325152 3.124075 89 (E')--V 2.330692 3.547964 90 (E')--V 2.330692 3.547964 91 (E")--V 2.347309 3.141228 92 (E")--V 2.347309 3.141228 93 (A1')--V 2.356558 3.796379 94 (E')--V 2.376925 3.711605 95 (E')--V 2.376925 3.711605 96 (A2')--V 2.441118 3.419807 97 (A1")--V 2.472437 3.627345 98 (E')--V 2.496155 3.783989 99 (E')--V 2.496155 3.783989 100 (E")--V 2.598347 3.553888 101 (E")--V 2.598347 3.553888 102 (E')--V 2.711186 4.140363 103 (E')--V 2.711186 4.140363 104 (A2")--V 2.735246 3.729293 105 (E')--V 2.900513 4.501317 106 (E')--V 2.900513 4.501317 107 (A1')--V 2.901284 4.661262 108 (A2')--V 3.113259 4.563989 109 (E')--V 3.148192 4.609125 110 (E')--V 3.148192 4.609125 111 (A1')--V 3.152354 5.005698 112 (E')--V 3.442160 5.692334 113 (E')--V 3.442160 5.692334 114 (A1')--V 3.565717 6.696996 115 (E')--V 3.629118 7.638156 116 (E')--V 3.629118 7.638156 117 (A1')--V 4.020267 7.867445 118 (E')--V 4.166180 9.795192 119 (E')--V 4.166180 9.795192 120 (A1')--V 4.312994 8.870636 Total kinetic energy from orbitals= 2.403795384288D+02 Exact polarizability: 62.447 0.000 62.446 0.000 0.000 27.641 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 frequency 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) 0.56573 0.16528 2 H 1 S Ryd( 2S) 0.00101 0.62899 3 H 1 px Ryd( 2p) 0.00049 2.94723 4 H 1 py Ryd( 2p) 0.00040 2.65616 5 H 1 pz Ryd( 2p) 0.00039 2.26810 6 H 2 S Val( 1S) 1.07585 0.01000 7 H 2 S Ryd( 2S) 0.00025 0.73747 8 H 2 px Ryd( 2p) 0.00001 2.39949 9 H 2 py Ryd( 2p) 0.00042 2.96324 10 H 2 pz Ryd( 2p) 0.00001 2.22599 11 H 3 S Val( 1S) 0.56573 0.16528 12 H 3 S Ryd( 2S) 0.00101 0.62899 13 H 3 px Ryd( 2p) 0.00049 2.94723 14 H 3 py Ryd( 2p) 0.00040 2.65616 15 H 3 pz Ryd( 2p) 0.00039 2.26810 16 H 4 S Val( 1S) 1.07585 0.01000 17 H 4 S Ryd( 2S) 0.00025 0.73747 18 H 4 px Ryd( 2p) 0.00032 2.82230 19 H 4 py Ryd( 2p) 0.00011 2.54042 20 H 4 pz Ryd( 2p) 0.00001 2.22599 21 H 5 S Val( 1S) 0.56573 0.16528 22 H 5 S Ryd( 2S) 0.00101 0.62899 23 H 5 px Ryd( 2p) 0.00035 2.51063 24 H 5 py Ryd( 2p) 0.00053 3.09276 25 H 5 pz Ryd( 2p) 0.00039 2.26810 26 H 6 S Val( 1S) 1.07585 0.01000 27 H 6 S Ryd( 2S) 0.00025 0.73747 28 H 6 px Ryd( 2p) 0.00032 2.82230 29 H 6 py Ryd( 2p) 0.00011 2.54042 30 H 6 pz Ryd( 2p) 0.00001 2.22599 31 N 7 S Cor( 1S) 1.99943 -14.13064 32 N 7 S Val( 2S) 1.38325 -0.58958 33 N 7 S Ryd( 3S) 0.00034 1.59068 34 N 7 S Ryd( 4S) 0.00002 3.78952 35 N 7 px Val( 2p) 1.60172 -0.28166 36 N 7 px Ryd( 3p) 0.00094 1.15451 37 N 7 py Val( 2p) 1.48619 -0.22333 38 N 7 py Ryd( 3p) 0.00238 1.28100 39 N 7 pz Val( 2p) 1.62704 -0.22313 40 N 7 pz Ryd( 3p) 0.00005 0.82006 41 N 7 dxy Ryd( 3d) 0.00014 2.54160 42 N 7 dxz Ryd( 3d) 0.00004 1.98330 43 N 7 dyz Ryd( 3d) 0.00007 1.94397 44 N 7 dx2y2 Ryd( 3d) 0.00039 2.73148 45 N 7 dz2 Ryd( 3d) 0.00040 2.36135 46 N 8 S Cor( 1S) 1.99943 -14.13064 47 N 8 S Val( 2S) 1.38325 -0.58958 48 N 8 S Ryd( 3S) 0.00034 1.59068 49 N 8 S Ryd( 4S) 0.00002 3.78952 50 N 8 px Val( 2p) 1.51507 -0.23791 51 N 8 px Ryd( 3p) 0.00202 1.24937 52 N 8 py Val( 2p) 1.57284 -0.26708 53 N 8 py Ryd( 3p) 0.00130 1.18613 54 N 8 pz Val( 2p) 1.62704 -0.22313 55 N 8 pz Ryd( 3p) 0.00005 0.82006 56 N 8 dxy Ryd( 3d) 0.00033 2.68401 57 N 8 dxz Ryd( 3d) 0.00006 1.95380 58 N 8 dyz Ryd( 3d) 0.00005 1.97347 59 N 8 dx2y2 Ryd( 3d) 0.00021 2.58907 60 N 8 dz2 Ryd( 3d) 0.00040 2.36135 61 N 9 S Cor( 1S) 1.99943 -14.13064 62 N 9 S Val( 2S) 1.38325 -0.58958 63 N 9 S Ryd( 3S) 0.00034 1.59068 64 N 9 S Ryd( 4S) 0.00002 3.78952 65 N 9 px Val( 2p) 1.51507 -0.23791 66 N 9 px Ryd( 3p) 0.00202 1.24937 67 N 9 py Val( 2p) 1.57284 -0.26708 68 N 9 py Ryd( 3p) 0.00130 1.18613 69 N 9 pz Val( 2p) 1.62704 -0.22313 70 N 9 pz Ryd( 3p) 0.00005 0.82006 71 N 9 dxy Ryd( 3d) 0.00033 2.68401 72 N 9 dxz Ryd( 3d) 0.00006 1.95380 73 N 9 dyz Ryd( 3d) 0.00005 1.97347 74 N 9 dx2y2 Ryd( 3d) 0.00021 2.58907 75 N 9 dz2 Ryd( 3d) 0.00040 2.36135 76 B 10 S Cor( 1S) 1.99917 -6.65184 77 B 10 S Val( 2S) 0.62940 0.07001 78 B 10 S Ryd( 3S) 0.00092 0.77015 79 B 10 S Ryd( 4S) 0.00018 3.14036 80 B 10 px Val( 2p) 0.68983 0.19761 81 B 10 px Ryd( 3p) 0.00365 0.57867 82 B 10 py Val( 2p) 0.54926 0.19360 83 B 10 py Ryd( 3p) 0.00446 0.49237 84 B 10 pz Val( 2p) 0.37017 0.01426 85 B 10 pz Ryd( 3p) 0.00048 0.44322 86 B 10 dxy Ryd( 3d) 0.00150 2.20026 87 B 10 dxz Ryd( 3d) 0.00072 1.52590 88 B 10 dyz Ryd( 3d) 0.00102 1.56178 89 B 10 dx2y2 Ryd( 3d) 0.00177 2.08651 90 B 10 dz2 Ryd( 3d) 0.00050 1.90432 91 B 11 S Cor( 1S) 1.99917 -6.65184 92 B 11 S Val( 2S) 0.62940 0.07001 93 B 11 S Ryd( 3S) 0.00092 0.77015 94 B 11 S Ryd( 4S) 0.00018 3.14036 95 B 11 px Val( 2p) 0.68983 0.19761 96 B 11 px Ryd( 3p) 0.00365 0.57867 97 B 11 py Val( 2p) 0.54926 0.19360 98 B 11 py Ryd( 3p) 0.00446 0.49237 99 B 11 pz Val( 2p) 0.37017 0.01426 100 B 11 pz Ryd( 3p) 0.00048 0.44322 101 B 11 dxy Ryd( 3d) 0.00150 2.20026 102 B 11 dxz Ryd( 3d) 0.00072 1.52590 103 B 11 dyz Ryd( 3d) 0.00102 1.56178 104 B 11 dx2y2 Ryd( 3d) 0.00177 2.08651 105 B 11 dz2 Ryd( 3d) 0.00050 1.90432 106 B 12 S Cor( 1S) 1.99917 -6.65184 107 B 12 S Val( 2S) 0.62940 0.07001 108 B 12 S Ryd( 3S) 0.00092 0.77015 109 B 12 S Ryd( 4S) 0.00018 3.14036 110 B 12 px Val( 2p) 0.47898 0.19159 111 B 12 px Ryd( 3p) 0.00486 0.44922 112 B 12 py Val( 2p) 0.76011 0.19962 113 B 12 py Ryd( 3p) 0.00325 0.62182 114 B 12 pz Val( 2p) 0.37017 0.01426 115 B 12 pz Ryd( 3p) 0.00048 0.44322 116 B 12 dxy Ryd( 3d) 0.00190 2.02963 117 B 12 dxz Ryd( 3d) 0.00117 1.57972 118 B 12 dyz Ryd( 3d) 0.00057 1.50796 119 B 12 dx2y2 Ryd( 3d) 0.00136 2.25714 120 B 12 dz2 Ryd( 3d) 0.00050 1.90432 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43199 0.00000 0.56573 0.00228 0.56801 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 H 3 0.43199 0.00000 0.56573 0.00228 0.56801 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 H 5 0.43199 0.00000 0.56573 0.00228 0.56801 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 N 7 -1.10241 1.99943 6.09820 0.00478 8.10241 N 8 -1.10241 1.99943 6.09820 0.00478 8.10241 N 9 -1.10241 1.99943 6.09820 0.00478 8.10241 B 10 0.74697 1.99917 2.23866 0.01521 4.25303 B 11 0.74697 1.99917 2.23866 0.01521 4.25303 B 12 0.74697 1.99917 2.23866 0.01521 4.25303 ======================================================================= * 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 ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 1.08) H 3 1S( 0.57) H 4 1S( 1.08) H 5 1S( 0.57) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.71) N 8 [core]2S( 1.38)2p( 4.71) N 9 [core]2S( 1.38)2p( 4.71) B 10 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 12 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) 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 40.69824 1.30176 6 12 0 3 3 3 0.03 2(2) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 3(1) 1.80 41.27971 0.72029 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28392 ( 97.613% of 30) ================== ============================ Total Lewis 41.27971 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67703 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72029 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98495) BD ( 1) H 1 - N 9 ( 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%) 0.8481* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 2. (1.98670) BD ( 1) H 2 - B 12 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 ( 45.97%) 0.6780* B 12 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.0000 0.0000 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 3. (1.98495) BD ( 1) H 3 - N 8 ( 28.08%) 0.5299* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 71.92%) 0.8481* N 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 4. (1.98670) BD ( 1) H 4 - B 10 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 10 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 5. (1.98495) BD ( 1) H 5 - N 7 ( 28.08%) 0.5299* H 5 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 71.92%) 0.8481* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 6. (1.98670) BD ( 1) H 6 - B 11 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 7. (1.98438) BD ( 1) N 7 - B 10 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 8. (1.82090) BD ( 2) N 7 - B 10 ( 88.21%) 0.9392* N 7 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 10 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 9. (1.98438) BD ( 1) N 7 - B 11 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3379 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( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 10. (1.98438) BD ( 1) N 8 - B 10 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0609 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 11. (1.98438) BD ( 1) N 8 - B 12 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6461 0.0138 0.4434 0.0079 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0028 0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7036 0.0572 -0.4321 0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 -0.0175 0.0206 12. (1.82090) BD ( 2) N 8 - B 12 ( 88.21%) 0.9392* N 8 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 12 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. (1.98438) BD ( 1) N 9 - B 11 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -0.0206 14. (1.82090) BD ( 2) N 9 - B 11 ( 88.21%) 0.9392* N 9 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 15. (1.98438) BD ( 1) N 9 - B 12 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 16. (1.99943) CR ( 1) N 7 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 8 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 9 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 10 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 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 21. (1.99917) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 -0.0598 0.0000 23. (0.00039) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00035) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.91( 98.48%) 26. (0.00026) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0348 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 28. (0.00001) RY*( 3) H 2 s( 0.16%)p99.99( 99.84%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 -0.0598 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 -0.5000 0.8660 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.91( 98.48%) 34. (0.00026) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0301 0.0174 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.12%)p99.99( 99.88%) 36. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 37. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 38. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 0.0000 39. (0.00039) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 40. (0.00035) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.91( 98.48%) 42. (0.00026) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0301 0.0174 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) 44. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 45. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 46. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2606 -0.0002 47. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 48. (0.00010) RY*( 3) N 7 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1930 0.0000 0.0000 0.0051 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3793 -0.2086 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 50. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 52. (0.00002) RY*( 7) N 7 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 53. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 54. (0.00001) RY*( 9) N 7 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 55. (0.00001) RY*(10) N 7 s( 5.32%)p 0.01( 0.04%)d17.79( 94.64%) 56. (0.00156) RY*( 1) N 8 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2257 0.0000 0.0000 -0.1303 -0.0002 57. (0.00095) RY*( 2) N 8 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 58. (0.00010) RY*( 3) N 8 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1930 -0.0044 -0.0296 -0.0025 -0.0171 0.0000 0.0000 0.3285 0.0000 0.0000 0.1897 -0.2086 59. (0.00009) RY*( 4) N 8 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 60. (0.00004) RY*( 5) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 61. (0.00003) RY*( 6) N 8 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 62. (0.00002) RY*( 7) N 8 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 63. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 64. (0.00001) RY*( 9) N 8 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 65. (0.00001) RY*(10) N 8 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 66. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2257 0.0000 0.0000 -0.1303 -0.0002 67. (0.00095) RY*( 2) N 9 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 68. (0.00010) RY*( 3) N 9 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1930 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3285 0.0000 0.0000 0.1897 -0.2086 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 70. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 71. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 72. (0.00002) RY*( 7) N 9 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 73. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 74. (0.00001) RY*( 9) N 9 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 75. (0.00001) RY*(10) N 9 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 76. (0.00332) RY*( 1) B 10 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -0.0480 77. (0.00272) RY*( 2) B 10 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 0.0067 0.0000 0.0000 0.0117 0.0000 78. (0.00202) RY*( 3) B 10 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 0.0161 0.0000 0.5074 0.8602 0.0000 0.0000 79. (0.00072) RY*( 4) B 10 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0258 -0.1483 -0.0149 0.0856 0.0000 0.0000 -0.2761 0.0000 0.0000 0.1594 0.0306 80. (0.00042) RY*( 5) B 10 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0091 -0.0499 -0.0158 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 81. (0.00021) RY*( 6) B 10 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 -0.0067 0.1172 0.0039 -0.0677 0.0000 0.0000 0.2928 0.0000 0.0000 -0.1690 0.0136 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 0.5157 -0.3190 0.0000 0.0000 83. (0.00000) RY*( 8) B 10 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 84. (0.00000) RY*( 9) B 10 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 85. (0.00001) RY*(10) B 10 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 86. (0.00332) RY*( 1) B 11 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -0.0480 87. (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 -0.0067 0.0000 0.0000 0.0117 0.0000 88. (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 -0.0161 0.0000 -0.4913 0.8695 0.0000 0.0000 89. (0.00072) RY*( 4) B 11 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0258 0.1483 -0.0149 0.0856 0.0000 0.0000 0.2761 0.0000 0.0000 0.1594 0.0306 90. (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 0.0091 -0.0499 -0.0158 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 91. (0.00021) RY*( 6) B 11 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0067 -0.1172 0.0039 -0.0677 0.0000 0.0000 -0.2928 0.0000 0.0000 -0.1690 0.0136 92. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 -0.5341 -0.2871 0.0000 0.0000 93. (0.00000) RY*( 8) B 11 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 94. (0.00000) RY*( 9) B 11 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 95. (0.00001) RY*(10) B 11 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 96. (0.00332) RY*( 1) B 12 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -0.0480 97. (0.00272) RY*( 2) B 12 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 0.0135 0.0000 0.0000 0.0000 0.0000 98. (0.00202) RY*( 3) B 12 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 -0.0161 0.0000 0.9987 -0.0093 0.0000 0.0000 99. (0.00072) RY*( 4) B 12 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0000 0.0000 0.0297 -0.1713 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3189 0.0306 100. (0.00042) RY*( 5) B 12 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0577 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 101. (0.00021) RY*( 6) B 12 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0000 0.0000 -0.0077 0.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.3380 0.0136 102. (0.00012) RY*( 7) B 12 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 0.0184 0.6061 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 104. (0.00000) RY*( 9) B 12 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 105. (0.00001) RY*(10) B 12 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 106. (0.01234) BD*( 1) H 1 - N 9 ( 71.92%) 0.8481* 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 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 107. (0.00614) BD*( 1) H 2 - B 12 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 0.0000 ( 54.03%) -0.7351* B 12 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0000 0.0000 0.7899 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.0098 108. (0.01234) BD*( 1) H 3 - N 8 ( 71.92%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 28.08%) -0.5299* N 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 109. (0.00614) BD*( 1) H 4 - B 10 ( 45.97%) 0.6780* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 10 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6840 -0.0233 -0.3949 0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 0.0098 110. (0.01234) BD*( 1) H 5 - N 7 ( 71.92%) 0.8481* H 5 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 28.08%) -0.5299* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 111. (0.00614) BD*( 1) H 6 - B 11 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6840 0.0233 -0.3949 0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 112. (0.01539) BD*( 1) N 7 - B 10 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.7071 0.0001 -0.3379 0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 0.0044 -0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7260 0.0213 0.3933 0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 0.0273 -0.0206 113. (0.17642) BD*( 2) N 7 - B 10 ( 11.79%) 0.3433* N 7 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 10 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 114. (0.01539) BD*( 1) N 7 - B 11 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.7071 0.0001 0.3379 -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( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7260 0.0213 -0.3933 -0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0273 0.0206 115. (0.01539) BD*( 1) N 8 - B 10 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0609 0.0137 -0.7813 0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0224 0.0359 0.8253 0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 0.0449 0.0206 116. (0.01539) BD*( 1) N 8 - B 12 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 117. (0.17642) BD*( 2) N 8 - B 12 ( 11.79%) 0.3433* N 8 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 12 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. (0.01539) BD*( 1) N 9 - B 11 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0609 -0.0137 -0.7813 0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0224 -0.0359 0.8253 0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0449 0.0206 119. (0.17642) BD*( 2) N 9 - B 11 ( 11.79%) 0.3433* N 9 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 120. (0.01539) BD*( 1) N 9 - B 12 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6461 0.0138 -0.4434 -0.0079 0.0000 0.0000 0.0067 0.0000 0.0000 0.0028 -0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7036 0.0572 0.4321 -0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 0.0175 -0.0206 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 ======================================================================================== 7. BD ( 1) N 7 - B 10 90.0 208.6 90.0 204.5 4.1 90.0 30.9 2.3 8. BD ( 2) N 7 - B 10 90.0 208.6 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) N 7 - B 11 90.0 331.4 90.0 335.5 4.1 90.0 149.1 2.3 10. BD ( 1) N 8 - B 10 90.0 91.4 90.0 95.5 4.1 90.0 269.1 2.3 11. BD ( 1) N 8 - B 12 90.0 328.6 90.0 324.5 4.1 90.0 150.9 2.3 12. BD ( 2) N 8 - B 12 90.0 328.6 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) N 9 - B 11 90.0 88.6 90.0 84.5 4.1 90.0 270.9 2.3 14. BD ( 2) N 9 - B 11 90.0 88.6 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) N 9 - B 12 90.0 211.4 90.0 215.5 4.1 90.0 29.1 2.3 113. BD*( 2) N 7 - B 10 90.0 208.6 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) N 8 - B 12 90.0 328.6 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) N 9 - B 11 90.0 88.6 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 9 / 86. RY*( 1) B 11 0.90 1.53 0.033 1. BD ( 1) H 1 - N 9 / 96. RY*( 1) B 12 0.90 1.53 0.033 1. BD ( 1) H 1 - N 9 /114. BD*( 1) N 7 - B 11 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /116. BD*( 1) N 8 - B 12 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /118. BD*( 1) N 9 - B 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 9 /120. BD*( 1) N 9 - B 12 1.12 1.12 0.032 2. BD ( 1) H 2 - B 12 / 56. RY*( 1) N 8 0.70 1.88 0.032 2. BD ( 1) H 2 - B 12 / 66. RY*( 1) N 9 0.70 1.88 0.032 2. BD ( 1) H 2 - B 12 /115. BD*( 1) N 8 - B 10 3.38 0.91 0.050 2. BD ( 1) H 2 - B 12 /118. BD*( 1) N 9 - B 11 3.38 0.91 0.050 3. BD ( 1) H 3 - N 8 / 76. RY*( 1) B 10 0.90 1.53 0.033 3. BD ( 1) H 3 - N 8 / 96. RY*( 1) B 12 0.90 1.53 0.033 3. BD ( 1) H 3 - N 8 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 3. BD ( 1) H 3 - N 8 /115. BD*( 1) N 8 - B 10 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /116. BD*( 1) N 8 - B 12 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /120. BD*( 1) N 9 - B 12 1.83 1.12 0.040 4. BD ( 1) H 4 - B 10 / 46. RY*( 1) N 7 0.70 1.88 0.032 4. BD ( 1) H 4 - B 10 / 56. RY*( 1) N 8 0.70 1.88 0.032 4. BD ( 1) H 4 - B 10 /114. BD*( 1) N 7 - B 11 3.38 0.91 0.050 4. BD ( 1) H 4 - B 10 /116. BD*( 1) N 8 - B 12 3.38 0.91 0.050 5. BD ( 1) H 5 - N 7 / 76. RY*( 1) B 10 0.90 1.53 0.033 5. BD ( 1) H 5 - N 7 / 86. RY*( 1) B 11 0.90 1.53 0.033 5. BD ( 1) H 5 - N 7 /112. BD*( 1) N 7 - B 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 7 /114. BD*( 1) N 7 - B 11 1.12 1.12 0.032 5. BD ( 1) H 5 - N 7 /115. BD*( 1) N 8 - B 10 1.83 1.12 0.040 5. BD ( 1) H 5 - N 7 /118. BD*( 1) N 9 - B 11 1.83 1.12 0.040 6. BD ( 1) H 6 - B 11 / 46. RY*( 1) N 7 0.70 1.88 0.032 6. BD ( 1) H 6 - B 11 / 66. RY*( 1) N 9 0.70 1.88 0.032 6. BD ( 1) H 6 - B 11 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 6. BD ( 1) H 6 - B 11 /120. BD*( 1) N 9 - B 12 3.38 0.91 0.050 7. BD ( 1) N 7 - B 10 / 87. RY*( 2) B 11 1.29 1.11 0.034 7. BD ( 1) N 7 - B 10 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /110. BD*( 1) H 5 - N 7 1.64 1.18 0.039 7. BD ( 1) N 7 - B 10 /111. BD*( 1) H 6 - B 11 1.52 1.20 0.038 7. BD ( 1) N 7 - B 10 /114. BD*( 1) N 7 - B 11 5.00 1.19 0.069 7. BD ( 1) N 7 - B 10 /118. BD*( 1) N 9 - B 11 0.63 1.19 0.025 8. BD ( 2) N 7 - B 10 / 39. RY*( 2) H 5 0.74 2.54 0.040 8. BD ( 2) N 7 - B 10 / 88. RY*( 3) B 11 0.95 1.85 0.039 8. BD ( 2) N 7 - B 10 / 92. RY*( 7) B 11 1.17 1.08 0.033 8. BD ( 2) N 7 - B 10 /113. BD*( 2) N 7 - B 10 0.72 0.33 0.014 8. BD ( 2) N 7 - B 10 /119. BD*( 2) N 9 - B 11 37.57 0.33 0.100 9. BD ( 1) N 7 - B 11 / 77. RY*( 2) B 10 1.29 1.11 0.034 9. BD ( 1) N 7 - B 11 /106. BD*( 1) H 1 - N 9 1.89 1.18 0.042 9. BD ( 1) N 7 - B 11 /109. BD*( 1) H 4 - B 10 1.52 1.20 0.038 9. BD ( 1) N 7 - B 11 /110. BD*( 1) H 5 - N 7 1.64 1.18 0.039 9. BD ( 1) N 7 - B 11 /112. BD*( 1) N 7 - B 10 5.00 1.19 0.069 9. BD ( 1) N 7 - B 11 /115. BD*( 1) N 8 - B 10 0.63 1.19 0.025 10. BD ( 1) N 8 - B 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 10. BD ( 1) N 8 - B 10 /107. BD*( 1) H 2 - B 12 1.52 1.20 0.038 10. BD ( 1) N 8 - B 10 /108. BD*( 1) H 3 - N 8 1.64 1.18 0.039 10. BD ( 1) N 8 - B 10 /110. BD*( 1) H 5 - N 7 1.89 1.18 0.042 10. BD ( 1) N 8 - B 10 /116. BD*( 1) N 8 - B 12 5.00 1.19 0.069 10. BD ( 1) N 8 - B 10 /120. BD*( 1) N 9 - B 12 0.63 1.19 0.025 11. BD ( 1) N 8 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 11. BD ( 1) N 8 - B 12 /106. BD*( 1) H 1 - N 9 1.89 1.18 0.042 11. BD ( 1) N 8 - B 12 /108. BD*( 1) H 3 - N 8 1.64 1.18 0.039 11. BD ( 1) N 8 - B 12 /109. BD*( 1) H 4 - B 10 1.52 1.20 0.038 11. BD ( 1) N 8 - B 12 /112. BD*( 1) N 7 - B 10 0.63 1.19 0.025 11. BD ( 1) N 8 - B 12 /115. BD*( 1) N 8 - B 10 5.00 1.19 0.069 12. BD ( 2) N 8 - B 12 / 31. RY*( 2) H 3 0.74 2.54 0.040 12. BD ( 2) N 8 - B 12 / 78. RY*( 3) B 10 0.95 1.85 0.039 12. BD ( 2) N 8 - B 12 / 82. RY*( 7) B 10 1.17 1.08 0.033 12. BD ( 2) N 8 - B 12 /113. BD*( 2) N 7 - B 10 37.57 0.33 0.100 12. BD ( 2) N 8 - B 12 /117. BD*( 2) N 8 - B 12 0.72 0.33 0.014 13. BD ( 1) N 9 - B 11 / 97. RY*( 2) B 12 1.29 1.11 0.034 13. BD ( 1) N 9 - B 11 /106. BD*( 1) H 1 - N 9 1.64 1.18 0.039 13. BD ( 1) N 9 - B 11 /107. BD*( 1) H 2 - B 12 1.52 1.20 0.038 13. BD ( 1) N 9 - B 11 /110. BD*( 1) H 5 - N 7 1.89 1.18 0.042 13. BD ( 1) N 9 - B 11 /116. BD*( 1) N 8 - B 12 0.63 1.19 0.025 13. BD ( 1) N 9 - B 11 /120. BD*( 1) N 9 - B 12 5.00 1.19 0.069 14. BD ( 2) N 9 - B 11 / 23. RY*( 2) H 1 0.74 2.54 0.040 14. BD ( 2) N 9 - B 11 / 98. RY*( 3) B 12 0.95 1.85 0.039 14. BD ( 2) N 9 - B 11 /102. RY*( 7) B 12 1.17 1.08 0.033 14. BD ( 2) N 9 - B 11 /117. BD*( 2) N 8 - B 12 37.57 0.33 0.100 14. BD ( 2) N 9 - B 11 /119. BD*( 2) N 9 - B 11 0.72 0.33 0.014 15. BD ( 1) N 9 - B 12 / 87. RY*( 2) B 11 1.29 1.11 0.034 15. BD ( 1) N 9 - B 12 /106. BD*( 1) H 1 - N 9 1.64 1.18 0.039 15. BD ( 1) N 9 - B 12 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 15. BD ( 1) N 9 - B 12 /111. BD*( 1) H 6 - B 11 1.52 1.20 0.038 15. BD ( 1) N 9 - B 12 /114. BD*( 1) N 7 - B 11 0.63 1.19 0.025 15. BD ( 1) N 9 - B 12 /118. BD*( 1) N 9 - B 11 5.00 1.19 0.069 16. CR ( 1) N 7 / 77. RY*( 2) B 10 1.82 14.56 0.145 16. CR ( 1) N 7 / 87. RY*( 2) B 11 1.82 14.56 0.145 16. CR ( 1) N 7 /112. BD*( 1) N 7 - B 10 0.75 14.64 0.094 16. CR ( 1) N 7 /114. BD*( 1) N 7 - B 11 0.75 14.64 0.094 17. CR ( 1) N 8 / 77. RY*( 2) B 10 1.82 14.56 0.145 17. CR ( 1) N 8 / 97. RY*( 2) B 12 1.82 14.56 0.145 17. CR ( 1) N 8 /115. BD*( 1) N 8 - B 10 0.75 14.64 0.094 17. CR ( 1) N 8 /116. BD*( 1) N 8 - B 12 0.75 14.64 0.094 18. CR ( 1) N 9 / 87. RY*( 2) B 11 1.82 14.56 0.145 18. CR ( 1) N 9 / 97. RY*( 2) B 12 1.82 14.56 0.145 18. CR ( 1) N 9 /118. BD*( 1) N 9 - B 11 0.75 14.64 0.094 18. CR ( 1) N 9 /120. BD*( 1) N 9 - B 12 0.75 14.64 0.094 19. CR ( 1) B 10 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 19. CR ( 1) B 10 /110. BD*( 1) H 5 - N 7 0.94 7.14 0.074 19. CR ( 1) B 10 /114. BD*( 1) N 7 - B 11 2.03 7.16 0.108 19. CR ( 1) B 10 /116. BD*( 1) N 8 - B 12 2.03 7.16 0.108 20. CR ( 1) B 11 /106. BD*( 1) H 1 - N 9 0.94 7.14 0.074 20. CR ( 1) B 11 /110. BD*( 1) H 5 - N 7 0.94 7.14 0.074 20. CR ( 1) B 11 /112. BD*( 1) N 7 - B 10 2.03 7.16 0.108 20. CR ( 1) B 11 /120. BD*( 1) N 9 - B 12 2.03 7.16 0.108 21. CR ( 1) B 12 /106. BD*( 1) H 1 - N 9 0.94 7.14 0.074 21. CR ( 1) B 12 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 21. CR ( 1) B 12 /115. BD*( 1) N 8 - B 10 2.03 7.16 0.108 21. CR ( 1) B 12 /118. BD*( 1) N 9 - B 11 2.03 7.16 0.108 113. BD*( 2) N 7 - B 10 / 78. RY*( 3) B 10 0.52 1.51 0.084 113. BD*( 2) N 7 - B 10 / 82. RY*( 7) B 10 1.60 0.75 0.104 117. BD*( 2) N 8 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 117. BD*( 2) N 8 - B 12 /102. RY*( 7) B 12 1.60 0.75 0.104 119. BD*( 2) N 9 - B 11 / 88. RY*( 3) B 11 0.52 1.51 0.084 119. BD*( 2) N 9 - B 11 / 92. RY*( 7) B 11 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - N 9 1.98495 -0.61481 114(v),116(v),118(g),120(g) 86(v),96(v) 2. BD ( 1) H 2 - B 12 1.98670 -0.40393 115(v),118(v),56(v),66(v) 3. BD ( 1) H 3 - N 8 1.98495 -0.61481 112(v),120(v),115(g),116(g) 76(v),96(v) 4. BD ( 1) H 4 - B 10 1.98670 -0.40393 114(v),116(v),46(v),56(v) 5. BD ( 1) H 5 - N 7 1.98495 -0.61481 115(v),118(v),112(g),114(g) 76(v),86(v) 6. BD ( 1) H 6 - B 11 1.98670 -0.40393 112(v),120(v),46(v),66(v) 7. BD ( 1) N 7 - B 10 1.98438 -0.68871 114(g),108(v),110(g),111(v) 87(v),118(v) 8. BD ( 2) N 7 - B 10 1.82090 -0.27139 119(v),92(v),88(v),39(v) 113(g) 9. BD ( 1) N 7 - B 11 1.98438 -0.68871 112(g),106(v),110(g),109(v) 77(v),115(v) 10. BD ( 1) N 8 - B 10 1.98438 -0.68871 116(g),110(v),108(g),107(v) 97(v),120(v) 11. BD ( 1) N 8 - B 12 1.98438 -0.68871 115(g),106(v),108(g),109(v) 77(v),112(v) 12. BD ( 2) N 8 - B 12 1.82090 -0.27139 113(v),82(v),78(v),31(v) 117(g) 13. BD ( 1) N 9 - B 11 1.98438 -0.68871 120(g),110(v),106(g),107(v) 97(v),116(v) 14. BD ( 2) N 9 - B 11 1.82090 -0.27139 117(v),102(v),98(v),23(v) 119(g) 15. BD ( 1) N 9 - B 12 1.98438 -0.68871 118(g),108(v),106(g),111(v) 87(v),114(v) 16. CR ( 1) N 7 1.99943 -14.13097 77(v),87(v),112(g),114(g) 17. CR ( 1) N 8 1.99943 -14.13097 77(v),97(v),115(g),116(g) 18. CR ( 1) N 9 1.99943 -14.13097 87(v),97(v),118(g),120(g) 19. CR ( 1) B 10 1.99917 -6.65247 114(v),116(v),108(v),110(v) 20. CR ( 1) B 11 1.99917 -6.65247 112(v),120(v),106(v),110(v) 21. CR ( 1) B 12 1.99917 -6.65247 115(v),118(v),106(v),108(v) 22. RY*( 1) H 1 0.00102 0.69912 23. RY*( 2) H 1 0.00039 2.26810 24. RY*( 3) H 1 0.00035 2.51063 25. RY*( 4) H 1 0.00001 3.01238 26. RY*( 1) H 2 0.00026 0.73512 27. RY*( 2) H 2 0.00001 2.39949 28. RY*( 3) H 2 0.00001 2.96290 29. RY*( 4) H 2 0.00001 2.22599 30. RY*( 1) H 3 0.00102 0.69912 31. RY*( 2) H 3 0.00039 2.26810 32. RY*( 3) H 3 0.00035 2.51063 33. RY*( 4) H 3 0.00001 3.01238 34. RY*( 1) H 4 0.00026 0.73512 35. RY*( 2) H 4 0.00001 2.82213 36. RY*( 3) H 4 0.00001 2.54025 37. RY*( 4) H 4 0.00001 2.22599 38. RY*( 1) H 5 0.00102 0.69912 39. RY*( 2) H 5 0.00039 2.26810 40. RY*( 3) H 5 0.00035 2.51063 41. RY*( 4) H 5 0.00001 3.01238 42. RY*( 1) H 6 0.00026 0.73512 43. RY*( 2) H 6 0.00001 2.82213 44. RY*( 3) H 6 0.00001 2.54025 45. RY*( 4) H 6 0.00001 2.22599 46. RY*( 1) N 7 0.00156 1.47219 47. RY*( 2) N 7 0.00095 1.19036 48. RY*( 3) N 7 0.00010 2.12741 49. RY*( 4) N 7 0.00009 1.25288 50. RY*( 5) N 7 0.00004 1.98326 51. RY*( 6) N 7 0.00003 2.50496 52. RY*( 7) N 7 0.00002 3.43742 53. RY*( 8) N 7 0.00000 1.51109 54. RY*( 9) N 7 0.00001 2.49541 55. RY*( 10) N 7 0.00001 2.22084 56. RY*( 1) N 8 0.00156 1.47219 57. RY*( 2) N 8 0.00095 1.19036 58. RY*( 3) N 8 0.00010 2.12741 59. RY*( 4) N 8 0.00009 1.25288 60. RY*( 5) N 8 0.00004 1.98326 61. RY*( 6) N 8 0.00003 2.50496 62. RY*( 7) N 8 0.00002 3.44089 63. RY*( 8) N 8 0.00000 1.51109 64. RY*( 9) N 8 0.00001 2.49073 65. RY*( 10) N 8 0.00001 2.22206 66. RY*( 1) N 9 0.00156 1.47219 67. RY*( 2) N 9 0.00095 1.19036 68. RY*( 3) N 9 0.00010 2.12741 69. RY*( 4) N 9 0.00009 1.25288 70. RY*( 5) N 9 0.00004 1.98326 71. RY*( 6) N 9 0.00003 2.50496 72. RY*( 7) N 9 0.00002 3.44089 73. RY*( 8) N 9 0.00000 1.51109 74. RY*( 9) N 9 0.00001 2.49073 75. RY*( 10) N 9 0.00001 2.22206 76. RY*( 1) B 10 0.00332 0.91847 77. RY*( 2) B 10 0.00272 0.42622 78. RY*( 3) B 10 0.00202 1.57571 79. RY*( 4) B 10 0.00072 0.92292 80. RY*( 5) B 10 0.00042 2.00895 81. RY*( 6) B 10 0.00021 2.78017 82. RY*( 7) B 10 0.00012 0.81067 83. RY*( 8) B 10 0.00000 2.16660 84. RY*( 9) B 10 0.00000 1.14394 85. RY*( 10) B 10 0.00001 1.89134 86. RY*( 1) B 11 0.00332 0.91847 87. RY*( 2) B 11 0.00272 0.42622 88. RY*( 3) B 11 0.00202 1.57571 89. RY*( 4) B 11 0.00072 0.92292 90. RY*( 5) B 11 0.00042 2.00895 91. RY*( 6) B 11 0.00021 2.78017 92. RY*( 7) B 11 0.00012 0.81067 93. RY*( 8) B 11 0.00000 2.16660 94. RY*( 9) B 11 0.00000 1.14394 95. RY*( 10) B 11 0.00001 1.89134 96. RY*( 1) B 12 0.00332 0.91847 97. RY*( 2) B 12 0.00272 0.42622 98. RY*( 3) B 12 0.00202 1.57571 99. RY*( 4) B 12 0.00072 0.92292 100. RY*( 5) B 12 0.00042 2.00895 101. RY*( 6) B 12 0.00021 2.78017 102. RY*( 7) B 12 0.00012 0.81067 103. RY*( 8) B 12 0.00000 1.14394 104. RY*( 9) B 12 0.00000 2.16895 105. RY*( 10) B 12 0.00001 1.88899 106. BD*( 1) H 1 - N 9 0.01234 0.49138 107. BD*( 1) H 2 - B 12 0.00614 0.50973 108. BD*( 1) H 3 - N 8 0.01234 0.49138 109. BD*( 1) H 4 - B 10 0.00614 0.50973 110. BD*( 1) H 5 - N 7 0.01234 0.49138 111. BD*( 1) H 6 - B 11 0.00614 0.50973 112. BD*( 1) N 7 - B 10 0.01539 0.50520 113. BD*( 2) N 7 - B 10 0.17642 0.06321 117(v),119(v),82(g),78(g) 114. BD*( 1) N 7 - B 11 0.01539 0.50520 115. BD*( 1) N 8 - B 10 0.01539 0.50520 116. BD*( 1) N 8 - B 12 0.01539 0.50520 117. BD*( 2) N 8 - B 12 0.17642 0.06321 119(v),113(v),102(g),98(g) 118. BD*( 1) N 9 - B 11 0.01539 0.50520 119. BD*( 2) N 9 - B 11 0.17642 0.06321 117(v),113(v),92(g),88(g) 120. BD*( 1) N 9 - B 12 0.01539 0.50520 ------------------------------- Total Lewis 41.27971 ( 98.2850%) Valence non-Lewis 0.67703 ( 1.6120%) 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 --- -0.0330 -0.0138 -0.0036 2.9275 2.9307 4.0750 Low frequencies --- 289.7198 289.7206 404.4180 Diagonal vibrational polarizability: 7.3604321 7.3603100 14.1159314 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 -- 289.7197 289.7205 404.4180 Red. masses -- 2.9241 2.9241 1.9250 Frc consts -- 0.1446 0.1446 0.1855 IR Inten -- 0.0000 0.0000 23.5326 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 0.16 2 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 0.53 3 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.16 4 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 0.53 5 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 0.16 6 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 0.53 7 7 0.00 0.00 -0.06 0.00 0.00 0.23 0.00 0.00 -0.13 8 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.13 9 7 0.00 0.00 0.23 0.00 0.00 -0.06 0.00 0.00 -0.13 10 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 0.10 11 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.10 12 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.10 4 5 6 E' E' E" Frequencies -- 525.0757 525.0786 710.3354 Red. masses -- 6.4514 6.4514 1.1572 Frc consts -- 1.0480 1.0480 0.3440 IR Inten -- 0.6340 0.6342 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 -0.07 -0.34 0.00 -0.24 0.09 0.00 0.00 0.00 0.03 3 1 0.16 0.24 0.00 0.28 0.02 0.00 0.00 0.00 -0.57 4 1 -0.04 -0.26 0.00 -0.33 0.12 0.00 0.00 0.00 -0.13 5 1 0.05 0.35 0.00 0.17 -0.09 0.00 0.00 0.00 -0.21 6 1 -0.13 -0.28 0.00 -0.31 0.03 0.00 0.00 0.00 0.09 7 7 -0.05 0.35 0.00 -0.17 -0.09 0.00 0.00 0.00 0.02 8 7 0.29 0.02 0.00 0.16 0.24 0.00 0.00 0.00 0.05 9 7 -0.17 -0.10 0.00 0.28 -0.22 0.00 0.00 0.00 -0.07 10 5 0.14 0.06 0.00 -0.28 0.20 0.00 0.00 0.00 0.05 11 5 -0.27 -0.05 0.00 -0.17 -0.21 0.00 0.00 0.00 -0.04 12 5 0.03 -0.35 0.00 0.13 0.09 0.00 0.00 0.00 -0.01 7 8 9 E" A2" A1' Frequencies -- 710.3376 732.4593 864.4444 Red. masses -- 1.1572 1.2621 7.4065 Frc consts -- 0.3440 0.3990 3.2609 IR Inten -- 0.0000 59.8835 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 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 3 1 0.00 0.00 -0.57 0.00 0.00 0.56 -0.36 -0.21 0.00 4 1 0.00 0.00 0.03 0.00 0.00 0.08 -0.02 0.01 0.00 5 1 0.00 0.00 0.77 0.00 0.00 0.56 0.00 0.41 0.00 6 1 0.00 0.00 0.09 0.00 0.00 0.08 0.02 0.01 0.00 7 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 8 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 9 7 0.00 0.00 0.02 0.00 0.00 0.02 0.35 -0.20 0.00 10 5 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 11 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.01 0.00 0.00 12 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 10 11 12 E" E" A2" Frequencies -- 927.5736 927.5740 936.9516 Red. masses -- 1.4801 1.4801 1.4557 Frc consts -- 0.7503 0.7503 0.7529 IR Inten -- 0.0000 0.0000 236.1800 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.05 0.00 0.00 0.18 0.00 0.00 -0.28 2 1 0.00 0.00 0.75 0.00 0.00 -0.20 0.00 0.00 0.49 3 1 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.28 4 1 0.00 0.00 -0.20 0.00 0.00 0.75 0.00 0.00 0.49 5 1 0.00 0.00 0.18 0.00 0.00 -0.05 0.00 0.00 -0.28 6 1 0.00 0.00 -0.55 0.00 0.00 -0.55 0.00 0.00 0.49 7 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 8 7 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.06 9 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 10 5 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 11 5 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.10 12 5 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 -0.10 13 14 15 ?A ?A ?A Frequencies -- 944.5156 944.5188 944.9404 Red. masses -- 1.6462 1.6462 5.7234 Frc consts -- 0.8653 0.8653 3.0110 IR Inten -- 0.0041 0.0040 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 0.00 0.00 2 1 0.18 -0.13 0.00 0.68 0.03 0.00 0.00 -0.42 0.00 3 1 -0.17 0.16 0.00 0.06 -0.23 0.00 -0.01 0.00 0.00 4 1 0.37 0.57 0.00 -0.02 0.22 0.00 -0.36 0.21 0.00 5 1 0.08 -0.09 0.00 0.31 0.02 0.00 0.00 0.01 0.00 6 1 -0.33 0.38 0.00 0.16 -0.48 0.00 0.36 0.21 0.00 7 7 0.01 -0.09 0.00 0.05 0.02 0.00 0.00 -0.01 0.00 8 7 -0.07 0.00 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 9 7 0.04 0.03 0.00 -0.07 0.05 0.00 -0.01 0.00 0.00 10 5 0.08 0.07 0.00 -0.10 0.09 0.00 -0.34 0.20 0.00 11 5 -0.12 0.02 0.00 -0.04 -0.11 0.00 0.34 0.20 0.00 12 5 0.03 -0.13 0.00 0.11 0.03 0.00 0.00 -0.40 0.00 16 17 18 A2' E' E' Frequencies -- 1051.8752 1080.6867 1080.6874 Red. masses -- 1.0306 1.2598 1.2598 Frc consts -- 0.6718 0.8669 0.8669 IR Inten -- 0.0000 0.1994 0.1996 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 0.49 0.00 0.00 -0.50 0.01 0.00 -0.13 -0.05 0.00 3 1 -0.15 0.26 0.00 0.20 -0.39 0.00 -0.24 0.36 0.00 4 1 -0.25 -0.43 0.00 -0.11 -0.09 0.00 -0.24 -0.44 0.00 5 1 0.30 0.00 0.00 0.60 0.01 0.00 0.16 -0.04 0.00 6 1 -0.25 0.43 0.00 -0.21 0.30 0.00 0.15 -0.34 0.00 7 7 0.02 0.00 0.00 0.09 0.01 0.00 0.02 -0.03 0.00 8 7 -0.01 0.02 0.00 0.01 -0.07 0.00 -0.06 0.05 0.00 9 7 -0.01 -0.02 0.00 -0.02 0.04 0.00 0.05 0.08 0.00 10 5 0.00 0.01 0.00 -0.05 0.02 0.00 0.00 -0.03 0.00 11 5 0.00 -0.01 0.00 -0.04 0.00 0.00 -0.02 -0.03 0.00 12 5 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.05 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.3118 1314.1112 1400.1514 Red. masses -- 4.3228 1.4704 1.9480 Frc consts -- 3.9498 1.4961 2.2500 IR Inten -- 0.0000 0.0000 10.9364 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 -0.27 -0.52 0.00 2 1 -0.28 0.00 0.00 -0.24 0.00 0.00 -0.12 -0.10 0.00 3 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.16 -0.41 0.00 4 1 0.14 0.25 0.00 0.12 0.21 0.00 -0.20 -0.40 0.00 5 1 0.38 0.00 0.00 0.51 0.00 0.00 -0.16 -0.09 0.00 6 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.10 -0.32 0.00 7 7 0.15 0.00 0.00 -0.11 0.00 0.00 0.02 -0.08 0.00 8 7 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.08 0.02 0.00 9 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.05 0.05 0.00 10 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.12 0.16 0.00 11 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.12 0.10 0.00 12 5 0.29 0.00 0.00 -0.01 0.00 0.00 0.05 -0.07 0.00 22 23 24 E' E' E' Frequencies -- 1400.1527 1492.2391 1492.2392 Red. masses -- 1.9480 4.2291 4.2291 Frc consts -- 2.2501 5.5485 5.5485 IR Inten -- 10.9416 493.9182 493.9204 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.09 0.00 -0.31 -0.50 0.00 0.00 -0.18 0.00 2 1 0.45 -0.03 0.00 0.06 -0.19 0.00 0.24 0.05 0.00 3 1 0.27 -0.34 0.00 0.27 -0.34 0.00 -0.16 0.40 0.00 4 1 0.15 0.05 0.00 0.16 0.18 0.00 -0.13 0.15 0.00 5 1 0.59 -0.02 0.00 -0.16 0.09 0.00 -0.59 -0.02 0.00 6 1 0.23 -0.25 0.00 -0.21 0.08 0.00 -0.03 -0.22 0.00 7 7 -0.07 -0.02 0.00 0.07 0.09 0.00 0.27 -0.02 0.00 8 7 0.02 0.07 0.00 -0.04 0.21 0.00 0.16 -0.14 0.00 9 7 0.06 -0.06 0.00 0.12 0.25 0.00 0.12 0.02 0.00 10 5 0.04 -0.08 0.00 -0.09 -0.24 0.00 -0.18 0.02 0.00 11 5 -0.03 0.15 0.00 -0.01 -0.22 0.00 -0.20 0.10 0.00 12 5 -0.20 -0.02 0.00 -0.07 -0.17 0.00 -0.26 0.04 0.00 25 26 27 E' E' A1' Frequencies -- 2641.2006 2641.2010 2651.1146 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5158 4.5158 4.5590 IR Inten -- 283.5700 283.5695 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 2 1 0.00 0.78 0.00 0.00 -0.21 0.00 0.00 0.57 0.00 3 1 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 4 1 -0.18 0.10 0.00 0.68 -0.39 0.00 0.50 -0.29 0.00 5 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 6 1 0.50 0.29 0.00 0.50 0.29 0.00 -0.50 -0.29 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 5 0.02 -0.01 0.00 -0.06 0.04 0.00 -0.05 0.03 0.00 11 5 -0.05 -0.03 0.00 -0.05 -0.03 0.00 0.05 0.03 0.00 12 5 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 28 29 30 A1' E' E' Frequencies -- 3641.5393 3643.3644 3643.3648 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4132 8.4163 8.4163 IR Inten -- 0.0000 39.7144 39.7161 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 -0.29 0.00 -0.18 0.10 0.00 0.68 -0.39 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.50 -0.29 0.00 0.50 0.29 0.00 0.50 0.29 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.58 0.00 0.00 0.79 0.00 0.00 -0.21 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 8 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 9 7 -0.04 0.02 0.00 0.01 -0.01 0.00 -0.05 0.03 0.00 10 5 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 5 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 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 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55922 342.55922 685.11844 X 0.25882 0.96593 0.00000 Y 0.96593 -0.25882 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26841 5.26841 2.63420 Zero-point vibrational energy 245814.1 (Joules/Mol) 58.75097 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.84 416.84 581.87 755.47 755.47 (Kelvin) 1022.01 1022.02 1053.84 1243.74 1334.57 1334.57 1348.06 1358.95 1358.95 1359.56 1513.41 1554.87 1554.87 1791.72 1890.71 2014.50 2014.50 2147.00 2147.00 3800.09 3800.09 3814.36 5239.36 5241.98 5241.98 Zero-point correction= 0.093626 (Hartree/Particle) Thermal correction to Energy= 0.098836 Thermal correction to Enthalpy= 0.099780 Thermal correction to Gibbs Free Energy= 0.067192 Sum of electronic and zero-point Energies= -242.590973 Sum of electronic and thermal Energies= -242.585763 Sum of electronic and thermal Enthalpies= -242.584819 Sum of electronic and thermal Free Energies= -242.617407 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.020 20.443 68.587 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.243 14.481 7.166 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.476 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.124144D-30 -30.906073 -71.163863 Total V=0 0.144091D+13 12.158637 27.996296 Vib (Bot) 0.255714D-42 -42.592245 -98.072269 Vib (Bot) 1 0.660164D+00 -0.180348 -0.415267 Vib (Bot) 2 0.660162D+00 -0.180350 -0.415270 Vib (Bot) 3 0.439293D+00 -0.357245 -0.822588 Vib (Bot) 4 0.305978D+00 -0.514310 -1.184244 Vib (Bot) 5 0.305975D+00 -0.514314 -1.184252 Vib (V=0) 0.296801D+01 0.472465 1.087890 Vib (V=0) 1 0.132814D+01 0.123244 0.283780 Vib (V=0) 2 0.132814D+01 0.123243 0.283779 Vib (V=0) 3 0.116557D+01 0.066537 0.153207 Vib (V=0) 4 0.108619D+01 0.035907 0.082679 Vib (V=0) 5 0.108619D+01 0.035906 0.082678 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169166D+05 4.228314 9.736052 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000026024 0.000015025 0.000000000 2 1 0.000000000 -0.000080709 0.000000000 3 1 0.000026024 0.000015025 0.000000000 4 1 -0.000069896 0.000040355 0.000000000 5 1 0.000000000 -0.000030050 0.000000000 6 1 0.000069896 0.000040355 0.000000000 7 7 0.000000000 0.000007618 0.000000000 8 7 -0.000006597 -0.000003809 0.000000000 9 7 0.000006597 -0.000003809 0.000000000 10 5 0.000165514 -0.000095560 0.000000000 11 5 -0.000165514 -0.000095560 0.000000000 12 5 0.000000000 0.000191119 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191119 RMS 0.000060554 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 --- 0.00862 0.00862 0.01376 0.02655 0.03930 Eigenvalues --- 0.03930 0.04350 0.04723 0.04723 0.05460 Eigenvalues --- 0.05460 0.08140 0.08140 0.13847 0.16584 Eigenvalues --- 0.16584 0.17009 0.17468 0.22399 0.32883 Eigenvalues --- 0.32883 0.60008 0.60008 0.71562 0.74222 Eigenvalues --- 0.99815 0.99815 1.15136 1.15136 1.15380 Angle between quadratic step and forces= 19.78 degrees. ClnCor: largest displacement from symmetrization is 6.09D-09 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 12. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.95919 -0.00003 0.00000 -0.00010 -0.00010 3.95909 Y1 -2.28584 0.00002 0.00000 0.00006 0.00006 -2.28578 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 -5.00003 -0.00008 0.00000 -0.00006 -0.00006 -5.00009 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.95919 0.00003 0.00000 0.00010 0.00010 -3.95909 Y3 -2.28584 0.00002 0.00000 0.00006 0.00006 -2.28578 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -4.33015 -0.00007 0.00000 -0.00005 -0.00005 -4.33020 Y4 2.50002 0.00004 0.00000 0.00003 0.00003 2.50004 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 4.57168 -0.00003 0.00000 -0.00012 -0.00012 4.57156 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 4.33015 0.00007 0.00000 0.00005 0.00005 4.33020 Y6 2.50002 0.00004 0.00000 0.00003 0.00003 2.50004 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 2.66354 0.00001 0.00000 -0.00004 -0.00004 2.66350 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -2.30669 -0.00001 0.00000 0.00004 0.00004 -2.30665 Y8 -1.33177 0.00000 0.00000 0.00002 0.00002 -1.33175 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.30669 0.00001 0.00000 -0.00004 -0.00004 2.30665 Y9 -1.33177 0.00000 0.00000 0.00002 0.00002 -1.33175 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -2.37457 0.00017 0.00000 0.00025 0.00025 -2.37432 Y10 1.37096 -0.00010 0.00000 -0.00015 -0.00015 1.37081 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.37457 -0.00017 0.00000 -0.00025 -0.00025 2.37432 Y11 1.37096 -0.00010 0.00000 -0.00015 -0.00015 1.37081 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 -2.74192 0.00019 0.00000 0.00029 0.00029 -2.74162 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000293 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-9.595329D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-120|Freq|RB3LYP|6-31G(d,p)|B3H6N3|CE1116|24 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine||borazine frequency||0,1|H,2.0951142006,-1.209 6146525,0.|H,0.,-2.645902,0.|H,-2.0951142006,-1.2096146525,0.|H,-2.291 4184304,1.3229511429,0.|H,0.,2.4192295907,0.|H,2.2914184304,1.32295114 29,0.|N,0.,1.409484,0.|N,-1.2206488677,-0.7047418571,0.|N,1.2206488677 ,-0.7047418571,0.|B,-1.2565680137,0.7254799762,0.|B,1.2565680137,0.725 4799762,0.|B,0.,-1.4509596667,0.||Version=EM64W-G09RevD.01|State=1-A1' |HF=-242.684599|RMSD=3.516e-009|RMSF=6.055e-005|ZeroPoint=0.0936256|Th ermal=0.0988356|Dipole=0.,0.,0.|DipoleDeriv=0.1409438,0.0237198,0.,0.0 237121,0.1683348,0.,0.,0.,0.257354,-0.1306766,0.,0.,0.,-0.3636125,0.,0 .,0.,-0.1249026,0.1409438,-0.0237198,0.,-0.0237121,0.1683348,0.,0.,0., 0.257354,-0.3053795,0.1008603,0.,0.1008608,-0.1889069,0.,0.,0.,-0.1248 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3697,0.,0.,0.00293326,0.,0.,0.13279066,-0.01553991,-0.01304421,0.,-0.0 4482203,-0.00000045,0.,-0.01553996,0.01304413,0.,0.00035735,-0.0049641 2,0.,-0.00232781,-0.00000012,0.,0.00035727,0.00496404,0.,-0.04598386,0 .,0.,-0.23121256,0.06276846,0.,-0.23121436,-0.06276837,0.,0.02637614,0 .05471629,0.,0.02637651,-0.05471732,0.,0.53317608,0.01829780,0.0114768 5,0.,-0.00000018,-0.22495345,0.,-0.01829753,0.01147712,0.,-0.00117255, -0.00216218,0.,0.00000009,0.00054274,0.,0.00117272,-0.00216207,0.,0.00 000050,0.00294839,0.,0.10988245,-0.15978026,0.,-0.10988362,-0.15977996 ,0.,0.02110856,-0.01740124,0.,-0.02110980,-0.01740230,0.,0.00000322,0. 55719492,0.,0.,-0.00188785,0.,0.,-0.04287699,0.,0.,-0.00188796,0.,0.,0 .00369152,0.,0.,-0.00035792,0.,0.,0.00369144,0.,0.,-0.00395561,0.,0.,- 0.04753692,0.,0.,-0.04753697,0.,0.,0.00293334,0.,0.,0.00293343,0.,0.,0 .13279066||0.00002602,-0.00001502,0.,0.,0.00008071,0.,-0.00002602,-0.0 0001502,0.,0.00006990,-0.00004035,0.,0.,0.00003005,0.,-0.00006990,-0.0 0004035,0.,0.,-0.00000762,0.,0.00000660,0.00000381,0.,-0.00000660,0.00 000381,0.,-0.00016551,0.00009556,0.,0.00016551,0.00009556,0.,0.,-0.000 19112,0.|||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 1 minutes 42.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 19:21:57 2018.