Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3288. 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=\\icnas1.cc.ic.ac.uk\jnl115\downloads\Year 2\Computational Inorganic\Borazi ne\JNL_BORAZ_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 & MO's ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.29142 1.32295 0. H 2.09511 -1.20961 0. H 0. -2.6459 0. H -2.09511 -1.20961 0. H -2.29142 1.32295 0. H 0. 2.41923 0. B -1.25658 0.72548 0. B 1.25658 0.72548 0. B 0. -1.45097 0. N 0. 1.40948 0. N -1.22064 -0.70474 0. N 1.22064 -0.70474 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 2.291416 1.322949 0.000000 2 1 0 2.095113 -1.209614 0.000000 3 1 0 0.000000 -2.645899 0.000000 4 1 0 -2.095113 -1.209614 0.000000 5 1 0 -2.291416 1.322949 0.000000 6 1 0 0.000000 2.419229 0.000000 7 5 0 -1.256575 0.725484 0.000000 8 5 0 1.256575 0.725484 0.000000 9 5 0 0.000000 -1.450968 0.000000 10 7 0 0.000000 1.409479 0.000000 11 7 0 -1.220644 -0.704739 0.000000 12 7 0 1.220644 -0.704739 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540159 0.000000 3 H 4.582831 2.540160 0.000000 4 H 5.065127 4.190226 2.540160 0.000000 5 H 4.582832 5.065127 4.582831 2.540159 0.000000 6 H 2.540161 4.190227 5.065128 4.190227 2.540161 7 B 3.597944 3.870196 3.597944 2.108969 1.194931 8 B 1.194931 2.108969 3.597944 3.870196 3.597944 9 B 3.597944 2.108969 1.194931 2.108969 3.597944 10 N 2.293049 3.353975 4.055378 3.353975 2.293049 11 N 4.055377 3.353974 2.293049 1.009750 2.293048 12 N 2.293048 1.009750 2.293049 3.353974 4.055377 6 7 8 9 10 6 H 0.000000 7 B 2.108970 0.000000 8 B 2.108970 2.513150 0.000000 9 B 3.870197 2.513150 2.513150 0.000000 10 N 1.009750 1.430675 1.430675 2.860447 0.000000 11 N 3.353975 1.430674 2.860446 1.430674 2.441288 12 N 3.353975 2.860446 1.430674 1.430674 2.441288 11 12 11 N 0.000000 12 N 2.441288 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry B3H6N3 Framework group C2V[C2(HBNH),SGV(B2H4N2)] Deg. of freedom 11 Full point group C2V NOp 4 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 0.000000 2.291416 1.322949 2 1 0 0.000000 2.095113 -1.209614 3 1 0 0.000000 0.000000 -2.645899 4 1 0 0.000000 -2.095113 -1.209614 5 1 0 0.000000 -2.291416 1.322949 6 1 0 0.000000 0.000000 2.419229 7 5 0 0.000000 -1.256575 0.725484 8 5 0 0.000000 1.256575 0.725484 9 5 0 0.000000 0.000000 -1.450968 10 7 0 0.000000 0.000000 1.409479 11 7 0 0.000000 -1.220644 -0.704739 12 7 0 0.000000 1.220644 -0.704739 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684053 5.2684037 2.6342022 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 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 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 18 symmetry adapted basis functions of B1 symmetry. There are 38 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 197.7427202189 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 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) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A2) Virtual (A2) (B1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472902. 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) = -242.684599586 A.U. after 11 cycles NFock= 11 Conv=0.40D-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=33414486. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.70D-15 3.70D-09 XBig12= 4.71D+01 3.45D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.70D-15 3.70D-09 XBig12= 4.09D+00 5.82D-01. 27 vectors produced by pass 2 Test12= 7.70D-15 3.70D-09 XBig12= 5.75D-02 4.54D-02. 27 vectors produced by pass 3 Test12= 7.70D-15 3.70D-09 XBig12= 2.80D-04 3.20D-03. 27 vectors produced by pass 4 Test12= 7.70D-15 3.70D-09 XBig12= 5.71D-07 1.69D-04. 27 vectors produced by pass 5 Test12= 7.70D-15 3.70D-09 XBig12= 6.57D-10 5.30D-06. 3 vectors produced by pass 6 Test12= 7.70D-15 3.70D-09 XBig12= 7.20D-13 1.15D-07. 1 vectors produced by pass 7 Test12= 7.70D-15 3.70D-09 XBig12= 5.94D-16 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 166 with 27 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 (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) Virtual (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -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 -- 0.12494 0.16900 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28694 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42102 0.45498 0.45498 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63673 0.67010 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79018 0.79018 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87425 0.88027 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20957 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31027 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49852 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80264 1.80265 1.84794 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98903 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35655 2.37692 2.37692 2.44112 Alpha virt. eigenvalues -- 2.47243 2.49616 2.49616 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73524 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14820 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56571 3.62911 3.62911 Alpha virt. eigenvalues -- 4.02026 4.16617 4.16617 4.31300 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 1 1 H 1S -0.00001 0.00000 0.00001 -0.00060 0.00032 2 2S 0.00000 -0.00001 0.00006 0.00411 0.00005 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY -0.00001 0.00001 0.00002 0.00002 0.00011 5 3PZ -0.00001 -0.00001 0.00001 0.00001 -0.00003 6 2 H 1S -0.00015 -0.00011 0.00013 -0.00022 0.00002 7 2S 0.00027 0.00021 -0.00030 0.00026 0.00022 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY -0.00007 -0.00005 0.00002 -0.00022 -0.00034 10 3PZ 0.00004 0.00002 -0.00001 0.00011 -0.00036 11 3 H 1S 0.00000 -0.00001 0.00001 -0.00063 -0.00058 12 2S 0.00000 -0.00001 0.00006 0.00409 -0.00048 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00002 -0.00002 -0.00001 0.00017 16 4 H 1S 0.00015 -0.00011 0.00013 -0.00022 0.00002 17 2S -0.00027 0.00021 -0.00030 0.00026 0.00022 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY -0.00007 0.00005 -0.00002 0.00022 0.00034 20 3PZ -0.00004 0.00002 -0.00001 0.00011 -0.00036 21 5 H 1S 0.00001 0.00000 0.00001 -0.00060 0.00032 22 2S 0.00000 -0.00001 0.00006 0.00411 0.00005 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY -0.00001 -0.00001 -0.00002 -0.00002 -0.00011 25 3PZ 0.00001 -0.00001 0.00001 0.00001 -0.00003 26 6 H 1S 0.00000 0.00014 0.00017 -0.00023 -0.00002 27 2S 0.00000 -0.00025 -0.00038 0.00024 -0.00047 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00009 0.00005 -0.00024 0.00024 31 7 B 1S 0.00000 0.00000 0.00001 0.56038 -0.42291 32 2S 0.00010 0.00002 0.00022 0.03204 -0.02408 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00001 0.00024 0.00030 0.00137 -0.00059 35 2PZ -0.00028 0.00034 -0.00009 -0.00079 0.00045 36 3S -0.00041 -0.00014 -0.00057 -0.00445 0.00501 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00002 -0.00021 -0.00011 0.00495 0.00153 39 3PZ 0.00022 -0.00024 0.00000 -0.00283 0.00005 40 4XX -0.00004 -0.00001 -0.00006 -0.00574 0.00437 41 4YY -0.00002 0.00017 0.00015 -0.00445 0.00364 42 4ZZ 0.00021 -0.00011 0.00019 -0.00466 0.00401 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00011 0.00011 -0.00023 -0.00039 46 8 B 1S 0.00000 0.00000 0.00001 0.56038 -0.42291 47 2S -0.00010 0.00002 0.00022 0.03204 -0.02408 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00001 -0.00024 -0.00030 -0.00137 0.00059 50 2PZ 0.00028 0.00034 -0.00009 -0.00079 0.00045 51 3S 0.00041 -0.00014 -0.00057 -0.00445 0.00501 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00002 0.00021 0.00011 -0.00495 -0.00153 54 3PZ -0.00022 -0.00024 0.00000 -0.00283 0.00005 55 4XX 0.00004 -0.00001 -0.00006 -0.00574 0.00437 56 4YY 0.00002 0.00017 0.00015 -0.00445 0.00364 57 4ZZ -0.00021 -0.00011 0.00019 -0.00466 0.00401 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.00011 -0.00011 0.00023 0.00039 61 9 B 1S 0.00000 0.00000 0.00001 0.59818 0.79236 62 2S 0.00000 -0.00015 0.00019 0.03419 0.04511 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.00048 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00022 0.00026 0.00164 0.00131 66 3S 0.00000 0.00056 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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 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 0.00000 -0.00003 0.00000 108 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 109 2PY 0.00000 -0.00003 0.00000 -0.00011 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00001 -0.00031 0.00000 -0.00124 0.00000 112 3PX 0.00000 0.00000 -0.00092 0.00000 0.00000 113 3PY 0.00005 -0.00111 0.00000 -0.00198 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00001 0.00000 0.00005 0.00000 117 4ZZ 0.00000 0.00000 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 96 97 98 99 100 96 3S 0.41249 97 3PX 0.00000 0.32852 98 3PY 0.00000 0.00000 0.09580 99 3PZ 0.00000 0.00000 0.00000 0.09665 100 4XX -0.00826 0.00000 0.00000 0.00000 0.00060 101 4YY -0.00317 0.00000 0.00000 0.00000 0.00005 102 4ZZ -0.00348 0.00000 0.00000 0.00000 0.00010 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 N 1S 0.00001 0.00000 0.00005 0.00000 0.00000 107 2S -0.00031 0.00000 -0.00111 0.00000 0.00000 108 2PX 0.00000 -0.00092 0.00000 0.00000 0.00000 109 2PY -0.00124 0.00000 -0.00198 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00038 0.00000 111 3S -0.00109 0.00000 -0.00396 0.00000 -0.00001 112 3PX 0.00000 -0.00674 0.00000 0.00000 0.00000 113 3PY -0.00396 0.00000 -0.00414 0.00000 -0.00004 114 3PZ 0.00000 0.00000 0.00000 0.00207 0.00000 115 4XX -0.00001 0.00000 -0.00004 0.00000 0.00000 116 4YY 0.00031 0.00000 0.00055 0.00000 0.00000 117 4ZZ -0.00005 0.00000 -0.00009 0.00000 0.00000 118 4XY 0.00000 0.00012 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 -0.00003 0.00000 101 102 103 104 105 101 4YY 0.00058 102 4ZZ -0.00001 0.00049 103 4XY 0.00000 0.00000 0.00007 104 4XZ 0.00000 0.00000 0.00000 0.00010 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00005 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00031 -0.00005 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00012 0.00000 0.00000 113 3PY 0.00055 -0.00009 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 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 106 107 108 109 110 106 12 N 1S 2.06025 107 2S -0.02568 0.38289 108 2PX 0.00000 0.00000 0.57227 109 2PY 0.00000 0.00000 0.00000 0.50629 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.53798 111 3S -0.03114 0.30356 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.22454 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11308 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.11647 115 4XX -0.00055 -0.00793 0.00000 0.00000 0.00000 116 4YY -0.00074 -0.00332 0.00000 0.00000 0.00000 117 4ZZ -0.00076 -0.00306 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 0.41249 112 3PX 0.00000 0.32852 113 3PY 0.00000 0.00000 0.09580 114 3PZ 0.00000 0.00000 0.00000 0.09665 115 4XX -0.00826 0.00000 0.00000 0.00000 0.00060 116 4YY -0.00317 0.00000 0.00000 0.00000 0.00005 117 4ZZ -0.00348 0.00000 0.00000 0.00000 0.00010 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 0.00058 117 4ZZ -0.00001 0.00049 118 4XY 0.00000 0.00000 0.00007 119 4XZ 0.00000 0.00000 0.00000 0.00010 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 Gross orbital populations: 1 1 1 H 1S 0.52875 2 2S 0.55190 3 3PX 0.00052 4 3PY 0.00395 5 3PZ 0.00160 6 2 H 1S 0.52086 7 2S 0.20148 8 3PX 0.00700 9 3PY 0.01221 10 3PZ 0.00807 11 3 H 1S 0.52875 12 2S 0.55190 13 3PX 0.00052 14 3PY 0.00042 15 3PZ 0.00513 16 4 H 1S 0.52086 17 2S 0.20148 18 3PX 0.00700 19 3PY 0.01221 20 3PZ 0.00807 21 5 H 1S 0.52875 22 2S 0.55190 23 3PX 0.00052 24 3PY 0.00395 25 3PZ 0.00160 26 6 H 1S 0.52086 27 2S 0.20148 28 3PX 0.00700 29 3PY 0.00600 30 3PZ 0.01428 31 7 B 1S 1.99177 32 2S 0.54678 33 2PX 0.25162 34 2PY 0.63447 35 2PZ 0.61130 36 3S 0.24548 37 3PX 0.16730 38 3PY 0.09913 39 3PZ 0.05926 40 4XX -0.02133 41 4YY 0.02597 42 4ZZ 0.02927 43 4XY 0.00820 44 4XZ 0.01361 45 4YZ 0.02978 46 8 B 1S 1.99177 47 2S 0.54678 48 2PX 0.25162 49 2PY 0.63447 50 2PZ 0.61130 51 3S 0.24548 52 3PX 0.16730 53 3PY 0.09913 54 3PZ 0.05926 55 4XX -0.02133 56 4YY 0.02597 57 4ZZ 0.02927 58 4XY 0.00820 59 4XZ 0.01361 60 4YZ 0.02978 61 9 B 1S 1.99177 62 2S 0.54678 63 2PX 0.25162 64 2PY 0.59972 65 2PZ 0.64605 66 3S 0.24550 67 3PX 0.16731 68 3PY 0.03932 69 3PZ 0.11908 70 4XX -0.02133 71 4YY 0.02927 72 4ZZ 0.02267 73 4XY 0.01631 74 4XZ 0.00549 75 4YZ 0.03307 76 10 N 1S 1.99164 77 2S 0.77182 78 2PX 0.86380 79 2PY 0.88743 80 2PZ 0.80675 81 3S 0.79864 82 3PX 0.68627 83 3PY 0.33531 84 3PZ 0.35005 85 4XX -0.01870 86 4YY -0.00295 87 4ZZ -0.00372 88 4XY 0.00113 89 4XZ 0.00056 90 4YZ 0.00303 91 11 N 1S 1.99164 92 2S 0.77182 93 2PX 0.86380 94 2PY 0.82692 95 2PZ 0.86726 96 3S 0.79863 97 3PX 0.68626 98 3PY 0.34636 99 3PZ 0.33900 100 4XX -0.01870 101 4YY -0.00543 102 4ZZ -0.00505 103 4XY 0.00070 104 4XZ 0.00099 105 4YZ 0.00683 106 12 N 1S 1.99164 107 2S 0.77182 108 2PX 0.86380 109 2PY 0.82692 110 2PZ 0.86726 111 3S 0.79863 112 3PX 0.68626 113 3PY 0.34636 114 3PZ 0.33900 115 4XX -0.01870 116 4YY -0.00543 117 4ZZ -0.00505 118 4XY 0.00070 119 4XZ 0.00099 120 4YZ 0.00683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779575 -0.003445 -0.000098 0.000008 -0.000098 -0.003445 2 H -0.003445 0.455298 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779577 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455298 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779575 -0.003445 6 H -0.003445 -0.000107 0.000008 -0.000107 -0.003445 0.455297 7 B 0.002907 0.000832 0.002907 -0.030042 0.383124 -0.030042 8 B 0.383124 -0.030042 0.002907 0.000832 0.002907 -0.030042 9 B 0.002907 -0.030044 0.383125 -0.030044 0.002907 0.000832 10 N -0.037326 0.002242 -0.000062 0.002242 -0.037326 0.356184 11 N -0.000062 0.002242 -0.037324 0.356186 -0.037325 0.002242 12 N -0.037325 0.356186 -0.037324 0.002242 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002907 0.383124 0.002907 -0.037326 -0.000062 -0.037325 2 H 0.000832 -0.030042 -0.030044 0.002242 0.002242 0.356186 3 H 0.002907 0.002907 0.383125 -0.000062 -0.037324 -0.037324 4 H -0.030042 0.000832 -0.030044 0.002242 0.356186 0.002242 5 H 0.383124 0.002907 0.002907 -0.037326 -0.037325 -0.000062 6 H -0.030042 -0.030042 0.000832 0.356184 0.002242 0.002242 7 B 3.477656 -0.009028 -0.009023 0.460174 0.460176 -0.017039 8 B -0.009028 3.477656 -0.009023 0.460174 -0.017039 0.460176 9 B -0.009023 -0.009023 3.477680 -0.017041 0.460179 0.460179 10 N 0.460174 0.460174 -0.017041 6.335073 -0.026638 -0.026638 11 N 0.460176 -0.017039 0.460179 -0.026638 6.335049 -0.026645 12 N -0.017039 0.460176 0.460179 -0.026638 -0.026645 6.335049 Mulliken charges: 1 1 H -0.086722 2 H 0.250384 3 H -0.086726 4 H 0.250384 5 H -0.086722 6 H 0.250384 7 B 0.307397 8 B 0.307397 9 B 0.307364 10 N -0.471058 11 N -0.471041 12 N -0.471041 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220675 8 B 0.220675 9 B 0.220638 10 N -0.220674 11 N -0.220657 12 N -0.220657 APT charges: 1 1 H -0.206388 2 H 0.188870 3 H -0.206391 4 H 0.188870 5 H -0.206388 6 H 0.188860 7 B 0.837949 8 B 0.837949 9 B 0.838000 10 N -0.820467 11 N -0.820432 12 N -0.820432 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631561 8 B 0.631561 9 B 0.631609 10 N -0.631607 11 N -0.631562 12 N -0.631562 Electronic spatial extent (au): = 476.2635 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= -36.8218 YY= -33.2431 ZZ= -33.2432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3858 YY= 1.1929 ZZ= 1.1928 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 14.3916 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= -14.3915 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.6062 YYYY= -303.8708 ZZZZ= -303.8717 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.7559 XXZZ= -61.7560 YYZZ= -101.2904 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977427202189D+02 E-N=-9.594876399225D+02 KE= 2.403795337925D+02 Symmetry A1 KE= 1.512549430599D+02 Symmetry A2 KE= 2.950885599138D+00 Symmetry B1 KE= 5.237086444508D+00 Symmetry B2 KE= 8.093661868891D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -14.315468 21.954832 2 (A1)--O -14.315468 21.954830 3 (A1)--O -14.315465 21.954766 4 (A1)--O -6.746802 10.796649 5 (A1)--O -6.746795 10.794929 6 (B2)--O -6.746794 10.794927 7 (A1)--O -0.888514 1.824982 8 (B2)--O -0.835120 1.979204 9 (A1)--O -0.835120 1.979203 10 (A1)--O -0.551317 1.276458 11 (A1)--O -0.524546 1.473062 12 (B2)--O -0.524546 1.473060 13 (B2)--O -0.433997 1.481269 14 (A1)--O -0.433997 1.481270 15 (B2)--O -0.431975 1.596569 16 (A1)--O -0.386490 0.902876 17 (B1)--O -0.361298 1.143105 18 (A1)--O -0.319949 1.188446 19 (B2)--O -0.319949 1.188448 20 (B1)--O -0.275905 1.475438 21 (A2)--O -0.275905 1.475443 22 (A2)--V 0.024217 1.052946 23 (B1)--V 0.024217 1.052950 24 (A1)--V 0.089520 1.039954 25 (B2)--V 0.118240 1.085616 26 (A1)--V 0.118240 1.085618 27 (B1)--V 0.124943 1.392365 28 (A1)--V 0.168998 1.091864 29 (A1)--V 0.196428 1.111789 30 (B2)--V 0.196429 1.111792 31 (B2)--V 0.242524 0.752745 32 (B2)--V 0.271824 1.069798 33 (A1)--V 0.271824 1.069801 34 (A1)--V 0.286943 1.027040 35 (A1)--V 0.345617 1.607838 36 (B2)--V 0.345620 1.607864 37 (B1)--V 0.421024 1.588817 38 (B2)--V 0.454975 1.253641 39 (A1)--V 0.454977 1.253637 40 (B1)--V 0.479113 1.517024 41 (A2)--V 0.479115 1.517022 42 (A1)--V 0.500837 1.391318 43 (A1)--V 0.553027 2.133022 44 (B2)--V 0.553029 2.133013 45 (A1)--V 0.636729 3.007831 46 (B2)--V 0.670097 2.913790 47 (A1)--V 0.763917 2.073351 48 (B2)--V 0.763925 2.073352 49 (A2)--V 0.790181 2.857764 50 (B1)--V 0.790181 2.857764 51 (A1)--V 0.838017 2.552393 52 (B2)--V 0.838017 2.552373 53 (A1)--V 0.874254 1.926862 54 (B1)--V 0.880270 2.876442 55 (A1)--V 0.884941 2.846639 56 (B2)--V 0.889109 2.602034 57 (A1)--V 0.889110 2.602029 58 (B2)--V 1.020899 2.261552 59 (B2)--V 1.072197 2.407036 60 (A1)--V 1.072197 2.407041 61 (A2)--V 1.093471 2.039152 62 (A1)--V 1.110807 2.632558 63 (B1)--V 1.129033 2.032562 64 (B1)--V 1.209573 2.101112 65 (A2)--V 1.209573 2.101112 66 (A1)--V 1.247120 2.313109 67 (B2)--V 1.247121 2.313110 68 (A2)--V 1.308548 2.291380 69 (B1)--V 1.308548 2.291379 70 (A1)--V 1.310267 2.176828 71 (B2)--V 1.421702 2.745380 72 (A1)--V 1.421703 2.745379 73 (A1)--V 1.498515 2.514571 74 (B2)--V 1.662681 3.325415 75 (A1)--V 1.744712 3.159538 76 (B2)--V 1.744713 3.159545 77 (A1)--V 1.802644 3.023594 78 (B2)--V 1.802646 3.023581 79 (A2)--V 1.847945 2.817957 80 (B1)--V 1.847945 2.817957 81 (B1)--V 1.913971 2.886399 82 (A1)--V 1.932770 3.310357 83 (B2)--V 1.932770 3.310358 84 (A1)--V 1.989025 3.270334 85 (A2)--V 2.148710 3.311192 86 (B1)--V 2.148710 3.311193 87 (B2)--V 2.299212 3.603820 88 (B1)--V 2.325159 3.124085 89 (B2)--V 2.330690 3.547966 90 (A1)--V 2.330690 3.547965 91 (A2)--V 2.347316 3.141241 92 (B1)--V 2.347317 3.141241 93 (A1)--V 2.356551 3.796374 94 (A1)--V 2.376924 3.711589 95 (B2)--V 2.376924 3.711589 96 (B2)--V 2.441119 3.419803 97 (A2)--V 2.472433 3.627340 98 (A1)--V 2.496163 3.784012 99 (B2)--V 2.496164 3.784012 100 (A2)--V 2.598345 3.553883 101 (B1)--V 2.598345 3.553883 102 (A1)--V 2.711186 4.140355 103 (B2)--V 2.711186 4.140357 104 (B1)--V 2.735243 3.729288 105 (B2)--V 2.900520 4.501323 106 (A1)--V 2.900520 4.501323 107 (A1)--V 2.901288 4.661253 108 (B2)--V 3.113251 4.563974 109 (B2)--V 3.148202 4.609163 110 (A1)--V 3.148202 4.609165 111 (A1)--V 3.152360 5.005702 112 (B2)--V 3.442166 5.692295 113 (A1)--V 3.442167 5.692297 114 (A1)--V 3.565708 6.697019 115 (B2)--V 3.629114 7.638142 116 (A1)--V 3.629114 7.638141 117 (A1)--V 4.020259 7.867460 118 (B2)--V 4.166174 9.795204 119 (A1)--V 4.166174 9.795201 120 (A1)--V 4.312997 8.870584 Total kinetic energy from orbitals= 2.403795337925D+02 Exact polarizability: 27.642 0.000 62.447 0.000 0.000 62.446 Approx polarizability: 40.291 0.000 84.828 0.000 0.000 84.828 ******************************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 & MO's 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) 1.07585 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73747 3 H 1 px Ryd( 2p) 0.00001 2.22599 4 H 1 py Ryd( 2p) 0.00032 2.82231 5 H 1 pz Ryd( 2p) 0.00011 2.54043 6 H 2 S Val( 1S) 0.56573 0.16527 7 H 2 S Ryd( 2S) 0.00101 0.62900 8 H 2 px Ryd( 2p) 0.00039 2.26810 9 H 2 py Ryd( 2p) 0.00049 2.94722 10 H 2 pz Ryd( 2p) 0.00040 2.65616 11 H 3 S Val( 1S) 1.07585 0.01000 12 H 3 S Ryd( 2S) 0.00025 0.73746 13 H 3 px Ryd( 2p) 0.00001 2.22599 14 H 3 py Ryd( 2p) 0.00001 2.39949 15 H 3 pz Ryd( 2p) 0.00042 2.96325 16 H 4 S Val( 1S) 0.56573 0.16527 17 H 4 S Ryd( 2S) 0.00101 0.62900 18 H 4 px Ryd( 2p) 0.00039 2.26810 19 H 4 py Ryd( 2p) 0.00049 2.94722 20 H 4 pz Ryd( 2p) 0.00040 2.65616 21 H 5 S Val( 1S) 1.07585 0.01000 22 H 5 S Ryd( 2S) 0.00025 0.73747 23 H 5 px Ryd( 2p) 0.00001 2.22599 24 H 5 py Ryd( 2p) 0.00032 2.82231 25 H 5 pz Ryd( 2p) 0.00011 2.54043 26 H 6 S Val( 1S) 0.56573 0.16527 27 H 6 S Ryd( 2S) 0.00101 0.62900 28 H 6 px Ryd( 2p) 0.00039 2.26810 29 H 6 py Ryd( 2p) 0.00035 2.51063 30 H 6 pz Ryd( 2p) 0.00053 3.09276 31 B 7 S Cor( 1S) 1.99917 -6.65184 32 B 7 S Val( 2S) 0.62940 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77014 34 B 7 S Ryd( 4S) 0.00018 3.14037 35 B 7 px Val( 2p) 0.37016 0.01426 36 B 7 px Ryd( 3p) 0.00048 0.44322 37 B 7 py Val( 2p) 0.68983 0.19761 38 B 7 py Ryd( 3p) 0.00365 0.57867 39 B 7 pz Val( 2p) 0.54926 0.19360 40 B 7 pz Ryd( 3p) 0.00446 0.49237 41 B 7 dxy Ryd( 3d) 0.00072 1.52590 42 B 7 dxz Ryd( 3d) 0.00102 1.56178 43 B 7 dyz Ryd( 3d) 0.00150 2.20026 44 B 7 dx2y2 Ryd( 3d) 0.00081 1.97107 45 B 7 dz2 Ryd( 3d) 0.00146 2.01977 46 B 8 S Cor( 1S) 1.99917 -6.65184 47 B 8 S Val( 2S) 0.62940 0.07001 48 B 8 S Ryd( 3S) 0.00092 0.77014 49 B 8 S Ryd( 4S) 0.00018 3.14037 50 B 8 px Val( 2p) 0.37016 0.01426 51 B 8 px Ryd( 3p) 0.00048 0.44322 52 B 8 py Val( 2p) 0.68983 0.19761 53 B 8 py Ryd( 3p) 0.00365 0.57867 54 B 8 pz Val( 2p) 0.54926 0.19360 55 B 8 pz Ryd( 3p) 0.00446 0.49237 56 B 8 dxy Ryd( 3d) 0.00072 1.52590 57 B 8 dxz Ryd( 3d) 0.00102 1.56178 58 B 8 dyz Ryd( 3d) 0.00150 2.20026 59 B 8 dx2y2 Ryd( 3d) 0.00081 1.97107 60 B 8 dz2 Ryd( 3d) 0.00146 2.01977 61 B 9 S Cor( 1S) 1.99917 -6.65184 62 B 9 S Val( 2S) 0.62940 0.07001 63 B 9 S Ryd( 3S) 0.00092 0.77013 64 B 9 S Ryd( 4S) 0.00018 3.14038 65 B 9 px Val( 2p) 0.37017 0.01426 66 B 9 px Ryd( 3p) 0.00048 0.44321 67 B 9 py Val( 2p) 0.47898 0.19159 68 B 9 py Ryd( 3p) 0.00486 0.44922 69 B 9 pz Val( 2p) 0.76011 0.19962 70 B 9 pz Ryd( 3p) 0.00325 0.62179 71 B 9 dxy Ryd( 3d) 0.00117 1.57971 72 B 9 dxz Ryd( 3d) 0.00057 1.50797 73 B 9 dyz Ryd( 3d) 0.00190 2.02964 74 B 9 dx2y2 Ryd( 3d) 0.00073 1.95013 75 B 9 dz2 Ryd( 3d) 0.00113 2.21133 76 N 10 S Cor( 1S) 1.99943 -14.13064 77 N 10 S Val( 2S) 1.38326 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59066 79 N 10 S Ryd( 4S) 0.00002 3.78953 80 N 10 px Val( 2p) 1.62704 -0.22312 81 N 10 px Ryd( 3p) 0.00005 0.82006 82 N 10 py Val( 2p) 1.60172 -0.28166 83 N 10 py Ryd( 3p) 0.00094 1.15451 84 N 10 pz Val( 2p) 1.48619 -0.22333 85 N 10 pz Ryd( 3p) 0.00238 1.28099 86 N 10 dxy Ryd( 3d) 0.00004 1.98330 87 N 10 dxz Ryd( 3d) 0.00007 1.94397 88 N 10 dyz Ryd( 3d) 0.00014 2.54160 89 N 10 dx2y2 Ryd( 3d) 0.00031 2.44625 90 N 10 dz2 Ryd( 3d) 0.00048 2.64658 91 N 11 S Cor( 1S) 1.99943 -14.13064 92 N 11 S Val( 2S) 1.38326 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59068 94 N 11 S Ryd( 4S) 0.00002 3.78950 95 N 11 px Val( 2p) 1.62704 -0.22312 96 N 11 px Ryd( 3p) 0.00005 0.82006 97 N 11 py Val( 2p) 1.51507 -0.23791 98 N 11 py Ryd( 3p) 0.00202 1.24937 99 N 11 pz Val( 2p) 1.57284 -0.26708 100 N 11 pz Ryd( 3p) 0.00130 1.18613 101 N 11 dxy Ryd( 3d) 0.00006 1.95380 102 N 11 dxz Ryd( 3d) 0.00005 1.97347 103 N 11 dyz Ryd( 3d) 0.00033 2.68401 104 N 11 dx2y2 Ryd( 3d) 0.00040 2.42209 105 N 11 dz2 Ryd( 3d) 0.00021 2.52832 106 N 12 S Cor( 1S) 1.99943 -14.13064 107 N 12 S Val( 2S) 1.38326 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59068 109 N 12 S Ryd( 4S) 0.00002 3.78950 110 N 12 px Val( 2p) 1.62704 -0.22312 111 N 12 px Ryd( 3p) 0.00005 0.82006 112 N 12 py Val( 2p) 1.51507 -0.23791 113 N 12 py Ryd( 3p) 0.00202 1.24937 114 N 12 pz Val( 2p) 1.57284 -0.26708 115 N 12 pz Ryd( 3p) 0.00130 1.18613 116 N 12 dxy Ryd( 3d) 0.00006 1.95380 117 N 12 dxz Ryd( 3d) 0.00005 1.97347 118 N 12 dyz Ryd( 3d) 0.00033 2.68401 119 N 12 dx2y2 Ryd( 3d) 0.00040 2.42209 120 N 12 dz2 Ryd( 3d) 0.00021 2.52832 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43198 0.00000 0.56573 0.00228 0.56802 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43198 0.00000 0.56573 0.00228 0.56802 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43198 0.00000 0.56573 0.00228 0.56802 B 7 0.74697 1.99917 2.23866 0.01520 4.25303 B 8 0.74697 1.99917 2.23866 0.01520 4.25303 B 9 0.74696 1.99917 2.23866 0.01521 4.25304 N 10 -1.10241 1.99943 6.09820 0.00478 8.10241 N 11 -1.10241 1.99943 6.09820 0.00478 8.10241 N 12 -1.10241 1.99943 6.09820 0.00478 8.10241 ======================================================================= * 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( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) 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 41.27972 0.72028 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 41.27972 ( 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 0.72028 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 8 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 -0.0166 -0.0096 ( 45.97%) 0.6780* B 8 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.0000 0.0000 0.6840 -0.0233 0.3949 -0.0134 0.0000 0.0000 0.0204 -0.0144 -0.0053 2. (1.98495) BD ( 1) H 2 - N 12 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0256 0.0148 ( 71.92%) 0.8481* N 12 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 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 -0.0134 0.0007 3. (1.98670) BD ( 1) H 3 - B 9 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0000 0.0192 ( 45.97%) 0.6780* B 9 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0033 0.0253 4. (1.98495) BD ( 1) H 4 - N 11 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 -0.0256 -0.0148 ( 71.92%) 0.8481* N 11 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 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0134 -0.0007 5. (1.98670) BD ( 1) H 5 - B 7 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0166 -0.0096 ( 45.97%) 0.6780* B 7 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.0000 0.0000 -0.6840 0.0233 0.3949 -0.0134 0.0000 0.0000 -0.0204 -0.0144 -0.0053 6. (1.98495) BD ( 1) H 6 - N 10 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 0.0000 -0.0295 ( 71.92%) 0.8481* N 10 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 0.0000 0.0000 0.8782 0.0130 0.0000 0.0000 0.0000 -0.0042 0.0165 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0000 0.0000 -0.7260 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0315 0.0134 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0000 0.0000 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0096 -0.0005 8. (1.82090) BD ( 2) B 7 - N 10 ( 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 0.9976 -0.0315 0.0000 0.0000 0.0000 0.0000 0.0573 0.0220 0.0000 0.0000 0.0000 ( 88.21%) 0.9392* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0046 0.0000 0.0000 0.0000 9. (1.98438) BD ( 1) B 7 - N 11 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0000 0.0000 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0046 0.0491 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0000 0.0000 -0.0609 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 -0.0038 0.0104 10. (1.98438) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0000 0.0000 -0.7260 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 -0.0315 -0.0134 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0000 0.0000 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 -0.0096 0.0005 11. (1.98438) BD ( 1) B 8 - N 12 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0000 0.0000 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0046 0.0491 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0000 0.0000 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 -0.0038 0.0104 12. (1.82089) BD ( 2) B 8 - N 12 ( 11.79%) 0.3433* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0000 0.0000 0.0000 -0.0096 -0.0606 0.0000 0.0000 0.0000 ( 88.21%) 0.9392* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0037 0.0027 0.0000 0.0000 0.0000 13. (1.98438) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0000 0.0000 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 -0.0266 -0.0049 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0000 0.0000 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 -0.0087 0.0019 14. (1.82090) BD ( 2) B 9 - N 11 ( 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 0.9976 -0.0315 0.0000 0.0000 0.0000 0.0000 -0.0477 0.0386 0.0000 0.0000 0.0000 ( 88.21%) 0.9392* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0042 0.0019 0.0000 0.0000 0.0000 15. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0000 0.0000 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0266 0.0049 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0000 0.0000 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0087 -0.0019 16. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00026) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 0.0301 0.0174 23. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 1 s( 0.12%)p99.99( 99.88%) 25. (0.00001) RY*( 4) H 1 s( 0.04%)p99.99( 99.96%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1036 -0.0598 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.8660 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.91( 98.48%) 30. (0.00026) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 0.0000 -0.0348 31. (0.00001) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 32. (0.00001) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 33. (0.00001) RY*( 4) H 3 s( 0.16%)p99.99( 99.84%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 -0.1036 -0.0598 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 0.8660 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.91( 98.48%) 38. (0.00026) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0301 0.0174 39. (0.00001) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 40. (0.00001) RY*( 3) H 5 s( 0.12%)p99.99( 99.88%) 41. (0.00001) RY*( 4) H 5 s( 0.04%)p99.99( 99.96%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.0000 0.1196 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.91( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0000 0.0000 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3829 -0.1521 -0.1675 47. (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 0.0000 0.0000 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0067 -0.0058 -0.0101 48. (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 -0.0476 0.0162 0.0000 0.0000 0.0000 0.0000 0.5074 0.8602 0.0000 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 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 0.0258 -0.1483 -0.0149 0.0856 0.0000 0.0000 -0.2762 -0.0532 -0.1533 50. (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 0.0000 0.0000 0.0288 0.0091 0.0499 0.0158 0.0000 0.0000 -0.4991 0.4322 0.7486 51. (0.00021) RY*( 6) B 7 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 -0.0067 0.1172 0.0039 -0.0677 0.0000 0.0000 0.2928 0.0963 0.1396 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.22%)d 0.58( 36.78%) 0.0000 0.0000 0.0000 0.0000 0.0025 0.7951 0.0000 0.0000 0.0000 0.0000 0.5158 -0.3190 0.0000 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 24.85%)p 0.53( 13.11%)d 2.50( 62.04%) 54. (0.00001) RY*( 9) B 7 s( 1.64%)p 1.29( 2.11%)d58.82( 96.26%) 55. (0.00000) RY*(10) B 7 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0000 0.0000 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3829 -0.1521 -0.1675 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0067 -0.0058 -0.0101 58. (0.00202) RY*( 3) B 8 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0161 0.0000 0.0000 0.0000 0.0000 -0.4913 0.8695 0.0000 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 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 -0.0258 0.1483 -0.0149 0.0856 0.0000 0.0000 0.2762 -0.0532 -0.1533 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0091 0.0499 0.0158 0.0000 0.0000 0.4991 0.4322 0.7486 61. (0.00021) RY*( 6) B 8 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 0.0067 -0.1172 0.0039 -0.0677 0.0000 0.0000 -0.2928 0.0963 0.1396 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.22%)d 0.58( 36.78%) 0.0000 0.0000 0.0000 0.0000 0.0025 0.7951 0.0000 0.0000 0.0000 0.0000 -0.5341 -0.2872 0.0000 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 24.85%)p 0.53( 13.11%)d 2.50( 62.04%) 64. (0.00001) RY*( 9) B 8 s( 1.64%)p 1.29( 2.11%)d58.82( 96.26%) 65. (0.00000) RY*(10) B 8 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0000 0.0000 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.1796 0.4069 67. (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 0.0000 0.0000 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 68. (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 0.0476 -0.0161 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0093 0.0000 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 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 0.0000 0.0000 0.0297 -0.1713 0.0000 0.0000 0.0000 0.1859 0.2608 70. (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 0.0000 0.0000 -0.0577 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9214 0.0000 0.0000 0.0000 0.0000 -0.0077 0.1354 0.0000 0.0000 0.0000 -0.1573 -0.2995 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.22%)d 0.58( 36.78%) 0.0000 0.0000 0.0000 0.0000 0.0025 0.7951 0.0000 0.0000 0.0000 0.0000 0.0184 0.6062 0.0000 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 74. (0.00001) RY*( 9) B 9 s( 4.40%)p 0.25( 1.12%)d21.46( 94.48%) 75. (0.00000) RY*(10) B 9 s( 22.08%)p 0.64( 14.10%)d 2.89( 63.82%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0000 0.0000 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 -0.1305 -0.2256 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 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 78. (0.00010) RY*( 3) N 10 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1931 0.0000 0.0000 0.0000 0.0000 0.0051 0.0342 0.0000 0.0000 0.0000 0.0090 0.4328 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.10%)d 0.72( 41.90%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.88%)p 0.00( 0.12%)d 0.00( 0.00%) 83. (0.00001) RY*( 8) N 10 s( 18.32%)p 0.30( 5.47%)d 4.16( 76.20%) 84. (0.00001) RY*( 9) N 10 s( 0.02%)p83.11( 1.77%)d99.99( 98.21%) 85. (0.00000) RY*(10) N 10 s( 0.00%)p 1.00( 41.90%)d 1.39( 58.10%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0000 0.0000 -0.0034 -0.8328 -0.0020 -0.4809 0.0000 0.0000 -0.2257 0.0650 0.1129 87. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 -0.0423 -0.0733 88. (0.00010) RY*( 3) N 11 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1931 0.0000 0.0000 -0.0044 -0.0296 -0.0025 -0.0171 0.0000 0.0000 0.3285 -0.2755 -0.0599 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00002) RY*( 6) N 11 s( 99.88%)p 0.00( 0.11%)d 0.00( 0.01%) 92. (0.00001) RY*( 7) N 11 s( 11.65%)p 0.51( 5.94%)d 7.08( 82.41%) 93. (0.00002) RY*( 8) N 11 s( 6.48%)p 0.09( 0.55%)d14.35( 92.97%) 94. (0.00002) RY*( 9) N 11 s( 0.22%)p 7.83( 1.72%)d99.99( 98.06%) 95. (0.00000) RY*(10) N 11 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0000 0.0000 0.0034 0.8328 -0.0020 -0.4809 0.0000 0.0000 0.2257 0.0650 0.1129 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 -0.0423 -0.0733 98. (0.00010) RY*( 3) N 12 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1931 0.0000 0.0000 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3285 -0.2755 -0.0599 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00002) RY*( 6) N 12 s( 99.88%)p 0.00( 0.11%)d 0.00( 0.01%) 102. (0.00001) RY*( 7) N 12 s( 11.65%)p 0.51( 5.94%)d 7.08( 82.41%) 103. (0.00002) RY*( 8) N 12 s( 6.48%)p 0.09( 0.55%)d14.35( 92.97%) 104. (0.00002) RY*( 9) N 12 s( 0.22%)p 7.83( 1.72%)d99.99( 98.06%) 105. (0.00000) RY*(10) N 12 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 106. (0.00614) BD*( 1) H 1 - B 8 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 0.0166 0.0096 ( 54.03%) -0.7351* B 8 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0000 0.0000 -0.6840 0.0233 -0.3949 0.0134 0.0000 0.0000 -0.0204 0.0144 0.0053 107. (0.01234) BD*( 1) H 2 - N 12 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0256 0.0148 ( 28.08%) -0.5299* N 12 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 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 -0.0134 0.0007 108. (0.00614) BD*( 1) H 3 - B 9 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 0.0000 -0.0192 ( 54.03%) -0.7351* B 9 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0000 0.0000 0.0000 0.0000 0.7899 -0.0269 0.0000 0.0000 0.0000 -0.0033 -0.0253 109. (0.01234) BD*( 1) H 4 - N 11 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 -0.0256 -0.0148 ( 28.08%) -0.5299* N 11 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 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0134 -0.0007 110. (0.00614) BD*( 1) H 5 - B 7 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0166 0.0096 ( 54.03%) -0.7351* B 7 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0000 0.0000 0.6840 -0.0233 -0.3949 0.0134 0.0000 0.0000 0.0204 0.0144 0.0053 111. (0.01234) BD*( 1) H 6 - N 10 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 0.0000 -0.0295 ( 28.08%) -0.5299* N 10 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 0.0000 0.0000 0.8782 0.0130 0.0000 0.0000 0.0000 -0.0042 0.0165 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0000 0.0000 -0.7260 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0315 0.0134 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0000 0.0000 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0096 -0.0005 113. (0.17642) BD*( 2) B 7 - N 10 ( 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 0.9976 -0.0315 0.0000 0.0000 0.0000 0.0000 0.0573 0.0220 0.0000 0.0000 0.0000 ( 11.79%) -0.3433* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0046 0.0000 0.0000 0.0000 114. (0.01539) BD*( 1) B 7 - N 11 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0000 0.0000 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0046 0.0491 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0000 0.0000 -0.0609 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 -0.0038 0.0104 115. (0.01539) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0000 0.0000 -0.7260 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 -0.0315 -0.0134 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0000 0.0000 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 -0.0096 0.0005 116. (0.01539) BD*( 1) B 8 - N 12 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0000 0.0000 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0046 0.0491 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0000 0.0000 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 -0.0038 0.0104 117. (0.17642) BD*( 2) B 8 - N 12 ( 88.21%) 0.9392* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0000 0.0000 0.0000 -0.0096 -0.0606 0.0000 0.0000 0.0000 ( 11.79%) -0.3433* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0037 0.0027 0.0000 0.0000 0.0000 118. (0.01539) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0000 0.0000 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 -0.0266 -0.0049 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0000 0.0000 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 -0.0087 0.0019 119. (0.17643) BD*( 2) B 9 - N 11 ( 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 0.9976 -0.0315 0.0000 0.0000 0.0000 0.0000 -0.0477 0.0386 0.0000 0.0000 0.0000 ( 11.79%) -0.3433* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0042 0.0019 0.0000 0.0000 0.0000 120. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0000 0.0000 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0266 0.0049 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0000 0.0000 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0087 -0.0019 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) B 7 - N 10 61.4 90.0 59.1 90.0 2.3 114.5 270.0 4.1 8. BD ( 2) B 7 - N 10 61.4 90.0 90.0 0.0 90.0 90.0 0.0 90.0 9. BD ( 1) B 7 - N 11 178.6 90.0 179.1 270.0 2.3 5.5 270.0 4.1 10. BD ( 1) B 8 - N 10 61.4 270.0 59.1 270.0 2.3 114.5 90.0 4.1 11. BD ( 1) B 8 - N 12 178.6 270.0 179.1 90.0 2.3 5.5 90.0 4.1 12. BD ( 2) B 8 - N 12 178.6 270.0 90.0 0.0 90.0 90.0 0.0 90.0 13. BD ( 1) B 9 - N 11 58.6 270.0 60.9 270.0 2.3 125.5 90.0 4.1 14. BD ( 2) B 9 - N 11 58.6 270.0 90.0 0.0 90.0 90.0 0.0 90.0 15. BD ( 1) B 9 - N 12 58.6 90.0 60.9 90.0 2.3 125.5 270.0 4.1 113. BD*( 2) B 7 - N 10 61.4 90.0 90.0 0.0 90.0 90.0 0.0 90.0 117. BD*( 2) B 8 - N 12 178.6 270.0 90.0 0.0 90.0 90.0 0.0 90.0 119. BD*( 2) B 9 - N 11 58.6 270.0 90.0 0.0 90.0 90.0 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 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 1. BD ( 1) H 1 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 1. BD ( 1) H 1 - B 8 /120. BD*( 1) B 9 - N 12 3.38 0.91 0.050 2. BD ( 1) H 2 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /116. BD*( 1) B 8 - N 12 1.12 1.12 0.032 2. BD ( 1) H 2 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /120. BD*( 1) B 9 - N 12 1.12 1.12 0.032 3. BD ( 1) H 3 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 /114. BD*( 1) B 7 - N 11 3.38 0.91 0.050 3. BD ( 1) H 3 - B 9 /116. BD*( 1) B 8 - N 12 3.38 0.91 0.050 4. BD ( 1) H 4 - N 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 4. BD ( 1) H 4 - N 11 /114. BD*( 1) B 7 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /120. BD*( 1) B 9 - N 12 1.83 1.12 0.040 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 / 86. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 5. BD ( 1) H 5 - B 7 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 6. BD ( 1) H 6 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /114. BD*( 1) B 7 - N 11 1.83 1.12 0.040 6. BD ( 1) H 6 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /116. BD*( 1) B 8 - N 12 1.83 1.12 0.040 7. BD ( 1) B 7 - N 10 / 57. RY*( 2) B 8 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 10 1.64 1.18 0.039 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /116. BD*( 1) B 8 - N 12 0.63 1.19 0.025 8. BD ( 2) B 7 - N 10 / 43. RY*( 2) H 6 0.74 2.54 0.040 8. BD ( 2) B 7 - N 10 / 58. RY*( 3) B 8 0.95 1.85 0.039 8. BD ( 2) B 7 - N 10 / 62. RY*( 7) B 8 1.17 1.08 0.033 8. BD ( 2) B 7 - N 10 /113. BD*( 2) B 7 - N 10 0.72 0.33 0.014 8. BD ( 2) B 7 - N 10 /117. BD*( 2) B 8 - N 12 37.57 0.33 0.100 9. BD ( 1) B 7 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 9. BD ( 1) B 7 - N 11 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 9. BD ( 1) B 7 - N 11 /109. BD*( 1) H 4 - N 11 1.64 1.18 0.039 9. BD ( 1) B 7 - N 11 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 9. BD ( 1) B 7 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 9. BD ( 1) B 7 - N 11 /120. BD*( 1) B 9 - N 12 0.63 1.19 0.025 10. BD ( 1) B 8 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 10 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /111. BD*( 1) H 6 - N 10 1.64 1.18 0.039 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 /114. BD*( 1) B 7 - N 11 0.63 1.19 0.025 11. BD ( 1) B 8 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 11. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - N 12 1.64 1.18 0.039 11. BD ( 1) B 8 - N 12 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 11. BD ( 1) B 8 - N 12 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 11. BD ( 1) B 8 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 11. BD ( 1) B 8 - N 12 /120. BD*( 1) B 9 - N 12 5.00 1.19 0.069 12. BD ( 2) B 8 - N 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 12. BD ( 2) B 8 - N 12 / 68. RY*( 3) B 9 0.95 1.85 0.039 12. BD ( 2) B 8 - N 12 / 72. RY*( 7) B 9 1.17 1.08 0.033 12. BD ( 2) B 8 - N 12 /117. BD*( 2) B 8 - N 12 0.72 0.33 0.014 12. BD ( 2) B 8 - N 12 /119. BD*( 2) B 9 - N 11 37.57 0.33 0.100 13. BD ( 1) B 9 - N 11 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /109. BD*( 1) H 4 - N 11 1.64 1.18 0.039 13. BD ( 1) B 9 - N 11 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /114. BD*( 1) B 7 - N 11 5.00 1.19 0.069 14. BD ( 2) B 9 - N 11 / 35. RY*( 2) H 4 0.74 2.54 0.040 14. BD ( 2) B 9 - N 11 / 48. RY*( 3) B 7 0.95 1.85 0.039 14. BD ( 2) B 9 - N 11 / 52. RY*( 7) B 7 1.17 1.08 0.033 14. BD ( 2) B 9 - N 11 /113. BD*( 2) B 7 - N 10 37.57 0.33 0.100 14. BD ( 2) B 9 - N 11 /119. BD*( 2) B 9 - N 11 0.72 0.33 0.014 15. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 15. BD ( 1) B 9 - N 12 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 15. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 12 1.64 1.18 0.039 15. BD ( 1) B 9 - N 12 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 15. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 15. BD ( 1) B 9 - N 12 /116. BD*( 1) B 8 - N 12 5.00 1.19 0.069 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 11 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 10 2.03 7.16 0.108 16. CR ( 1) B 7 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 17. CR ( 1) B 8 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /120. BD*( 1) B 9 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /109. BD*( 1) H 4 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /114. BD*( 1) B 7 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /116. BD*( 1) B 8 - N 12 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 57. RY*( 2) B 8 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /115. BD*( 1) B 8 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 47. RY*( 2) B 7 1.82 14.56 0.145 20. CR ( 1) N 11 / 67. RY*( 2) B 9 1.82 14.56 0.145 20. CR ( 1) N 11 /114. BD*( 1) B 7 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /118. BD*( 1) B 9 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 57. RY*( 2) B 8 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /116. BD*( 1) B 8 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /120. BD*( 1) B 9 - N 12 0.75 14.64 0.094 113. BD*( 2) B 7 - N 10 / 48. RY*( 3) B 7 0.52 1.51 0.084 113. BD*( 2) B 7 - N 10 / 52. RY*( 7) B 7 1.60 0.75 0.104 117. BD*( 2) B 8 - N 12 / 58. RY*( 3) B 8 0.52 1.51 0.084 117. BD*( 2) B 8 - N 12 / 62. RY*( 7) B 8 1.60 0.75 0.104 119. BD*( 2) B 9 - N 11 / 68. RY*( 3) B 9 0.52 1.51 0.084 119. BD*( 2) B 9 - N 11 / 72. RY*( 7) B 9 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 8 1.98670 -0.40394 112(v),120(v),76(v),96(v) 2. BD ( 1) H 2 - N 12 1.98495 -0.61480 115(v),118(v),116(g),120(g) 56(v),66(v) 3. BD ( 1) H 3 - B 9 1.98670 -0.40394 114(v),116(v),86(v),96(v) 4. BD ( 1) H 4 - N 11 1.98495 -0.61480 112(v),120(v),114(g),118(g) 46(v),66(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40394 115(v),118(v),76(v),86(v) 6. BD ( 1) H 6 - N 10 1.98495 -0.61480 114(v),116(v),112(g),115(g) 46(v),56(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68871 115(g),109(v),111(g),106(v) 57(v),116(v) 8. BD ( 2) B 7 - N 10 1.82090 -0.27139 117(v),62(v),58(v),43(v) 113(g) 9. BD ( 1) B 7 - N 11 1.98438 -0.68871 118(g),111(v),109(g),108(v) 67(v),120(v) 10. BD ( 1) B 8 - N 10 1.98438 -0.68871 112(g),107(v),111(g),110(v) 47(v),114(v) 11. BD ( 1) B 8 - N 12 1.98438 -0.68871 120(g),111(v),107(g),108(v) 67(v),118(v) 12. BD ( 2) B 8 - N 12 1.82089 -0.27139 119(v),72(v),68(v),27(v) 117(g) 13. BD ( 1) B 9 - N 11 1.98438 -0.68871 114(g),107(v),109(g),110(v) 47(v),112(v) 14. BD ( 2) B 9 - N 11 1.82090 -0.27139 113(v),52(v),48(v),35(v) 119(g) 15. BD ( 1) B 9 - N 12 1.98438 -0.68871 116(g),109(v),107(g),106(v) 57(v),115(v) 16. CR ( 1) B 7 1.99917 -6.65247 115(v),118(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65247 112(v),120(v),107(v),111(v) 18. CR ( 1) B 9 1.99917 -6.65247 114(v),116(v),107(v),109(v) 19. CR ( 1) N 10 1.99943 -14.13097 47(v),57(v),112(g),115(g) 20. CR ( 1) N 11 1.99943 -14.13097 47(v),67(v),114(g),118(g) 21. CR ( 1) N 12 1.99943 -14.13097 57(v),67(v),116(g),120(g) 22. RY*( 1) H 1 0.00026 0.73512 23. RY*( 2) H 1 0.00001 2.22599 24. RY*( 3) H 1 0.00001 2.82214 25. RY*( 4) H 1 0.00001 2.54026 26. RY*( 1) H 2 0.00102 0.69913 27. RY*( 2) H 2 0.00039 2.26810 28. RY*( 3) H 2 0.00035 2.51063 29. RY*( 4) H 2 0.00001 3.01237 30. RY*( 1) H 3 0.00026 0.73511 31. RY*( 2) H 3 0.00001 2.22599 32. RY*( 3) H 3 0.00001 2.39949 33. RY*( 4) H 3 0.00001 2.96291 34. RY*( 1) H 4 0.00102 0.69913 35. RY*( 2) H 4 0.00039 2.26810 36. RY*( 3) H 4 0.00035 2.51063 37. RY*( 4) H 4 0.00001 3.01237 38. RY*( 1) H 5 0.00026 0.73512 39. RY*( 2) H 5 0.00001 2.22599 40. RY*( 3) H 5 0.00001 2.82214 41. RY*( 4) H 5 0.00001 2.54026 42. RY*( 1) H 6 0.00102 0.69913 43. RY*( 2) H 6 0.00039 2.26810 44. RY*( 3) H 6 0.00035 2.51063 45. RY*( 4) H 6 0.00001 3.01237 46. RY*( 1) B 7 0.00332 0.91847 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57571 49. RY*( 4) B 7 0.00072 0.92293 50. RY*( 5) B 7 0.00042 2.00895 51. RY*( 6) B 7 0.00021 2.78016 52. RY*( 7) B 7 0.00012 0.81077 53. RY*( 8) B 7 0.00000 2.20871 54. RY*( 9) B 7 0.00001 1.84924 55. RY*( 10) B 7 0.00000 1.14385 56. RY*( 1) B 8 0.00332 0.91847 57. RY*( 2) B 8 0.00272 0.42622 58. RY*( 3) B 8 0.00202 1.57571 59. RY*( 4) B 8 0.00072 0.92293 60. RY*( 5) B 8 0.00042 2.00895 61. RY*( 6) B 8 0.00021 2.78016 62. RY*( 7) B 8 0.00012 0.81076 63. RY*( 8) B 8 0.00000 2.20871 64. RY*( 9) B 8 0.00001 1.84924 65. RY*( 10) B 8 0.00000 1.14385 66. RY*( 1) B 9 0.00332 0.91846 67. RY*( 2) B 9 0.00272 0.42622 68. RY*( 3) B 9 0.00202 1.57571 69. RY*( 4) B 9 0.00072 0.92288 70. RY*( 5) B 9 0.00042 2.00895 71. RY*( 6) B 9 0.00021 2.78021 72. RY*( 7) B 9 0.00012 0.81074 73. RY*( 8) B 9 0.00000 1.14387 74. RY*( 9) B 9 0.00001 2.01642 75. RY*( 10) B 9 0.00000 2.04151 76. RY*( 1) N 10 0.00156 1.47217 77. RY*( 2) N 10 0.00095 1.19037 78. RY*( 3) N 10 0.00010 2.12743 79. RY*( 4) N 10 0.00009 1.25278 80. RY*( 5) N 10 0.00004 1.98326 81. RY*( 6) N 10 0.00003 2.50496 82. RY*( 7) N 10 0.00002 3.40403 83. RY*( 8) N 10 0.00001 2.34413 84. RY*( 9) N 10 0.00001 2.40549 85. RY*( 10) N 10 0.00000 1.51119 86. RY*( 1) N 11 0.00156 1.47218 87. RY*( 2) N 11 0.00095 1.19037 88. RY*( 3) N 11 0.00010 2.12747 89. RY*( 4) N 11 0.00009 1.25283 90. RY*( 5) N 11 0.00004 1.98326 91. RY*( 6) N 11 0.00002 3.41029 92. RY*( 7) N 11 0.00001 2.47995 93. RY*( 8) N 11 0.00002 2.28889 94. RY*( 9) N 11 0.00002 2.47943 95. RY*( 10) N 11 0.00000 1.51113 96. RY*( 1) N 12 0.00156 1.47218 97. RY*( 2) N 12 0.00095 1.19037 98. RY*( 3) N 12 0.00010 2.12747 99. RY*( 4) N 12 0.00009 1.25284 100. RY*( 5) N 12 0.00004 1.98326 101. RY*( 6) N 12 0.00002 3.41029 102. RY*( 7) N 12 0.00001 2.47995 103. RY*( 8) N 12 0.00002 2.28889 104. RY*( 9) N 12 0.00002 2.47943 105. RY*( 10) N 12 0.00000 1.51113 106. BD*( 1) H 1 - B 8 0.00614 0.50974 107. BD*( 1) H 2 - N 12 0.01234 0.49137 108. BD*( 1) H 3 - B 9 0.00614 0.50975 109. BD*( 1) H 4 - N 11 0.01234 0.49137 110. BD*( 1) H 5 - B 7 0.00614 0.50974 111. BD*( 1) H 6 - N 10 0.01234 0.49137 112. BD*( 1) B 7 - N 10 0.01539 0.50520 113. BD*( 2) B 7 - N 10 0.17642 0.06321 117(v),119(v),52(g),48(g) 114. BD*( 1) B 7 - N 11 0.01539 0.50520 115. BD*( 1) B 8 - N 10 0.01539 0.50520 116. BD*( 1) B 8 - N 12 0.01539 0.50520 117. BD*( 2) B 8 - N 12 0.17642 0.06321 113(v),119(v),62(g),58(g) 118. BD*( 1) B 9 - N 11 0.01539 0.50520 119. BD*( 2) B 9 - N 11 0.17643 0.06321 117(v),113(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01539 0.50520 ------------------------------- Total Lewis 41.27972 ( 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 --- 0.0004 0.0008 0.0012 3.4393 4.3291 6.8386 Low frequencies --- 289.7037 289.7792 404.4212 Diagonal vibrational polarizability: 14.1103778 7.3604303 7.3604868 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 A2 B1 B1 Frequencies -- 289.7036 289.7792 404.4212 Red. masses -- 2.9243 2.9243 1.9250 Frc consts -- 0.1446 0.1447 0.1855 IR Inten -- 0.0000 0.0000 23.5186 Atom AN X Y Z X Y Z X Y Z 1 1 0.60 0.00 0.00 -0.35 0.00 0.00 0.53 0.00 0.00 2 1 -0.23 0.00 0.00 -0.13 0.00 0.00 0.16 0.00 0.00 3 1 0.00 0.00 0.00 0.70 0.00 0.00 0.53 0.00 0.00 4 1 0.23 0.00 0.00 -0.13 0.00 0.00 0.16 0.00 0.00 5 1 -0.60 0.00 0.00 -0.35 0.00 0.00 0.53 0.00 0.00 6 1 0.00 0.00 0.00 0.27 0.00 0.00 0.16 0.00 0.00 7 5 -0.20 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 8 5 0.20 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 9 5 0.00 0.00 0.00 0.23 0.00 0.00 0.10 0.00 0.00 10 7 0.00 0.00 0.00 0.24 0.00 0.00 -0.13 0.00 0.00 11 7 0.21 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 12 7 -0.21 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 4 5 6 A1 B2 A2 Frequencies -- 525.0627 525.0676 710.4548 Red. masses -- 6.4515 6.4515 1.1572 Frc consts -- 1.0479 1.0479 0.3441 IR Inten -- 0.6343 0.6336 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.04 0.28 0.00 0.33 0.04 -0.12 0.00 0.00 2 1 0.00 0.08 -0.22 0.00 -0.32 0.08 -0.69 0.00 0.00 3 1 0.00 0.00 0.36 0.00 0.25 0.00 0.00 0.00 0.00 4 1 0.00 -0.08 -0.22 0.00 -0.32 -0.08 0.69 0.00 0.00 5 1 0.00 -0.04 0.28 0.00 0.33 -0.04 0.12 0.00 0.00 6 1 0.00 0.00 -0.36 0.00 -0.18 0.00 0.00 0.00 0.00 7 5 0.00 -0.21 -0.01 0.00 0.24 -0.21 -0.05 0.00 0.00 8 5 0.00 0.21 -0.01 0.00 0.24 0.21 0.05 0.00 0.00 9 5 0.00 0.00 0.36 0.00 -0.13 0.00 0.00 0.00 0.00 10 7 0.00 0.00 -0.37 0.00 0.18 0.00 0.00 0.00 0.00 11 7 0.00 -0.24 0.04 0.00 -0.23 -0.24 -0.06 0.00 0.00 12 7 0.00 0.24 0.04 0.00 -0.23 0.24 0.06 0.00 0.00 7 8 9 B1 B1 A1 Frequencies -- 710.5481 732.5954 864.4485 Red. masses -- 1.1572 1.2624 7.4065 Frc consts -- 0.3442 0.3992 3.2609 IR Inten -- 0.0008 59.7983 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.00 0.00 0.08 0.00 0.00 0.00 -0.02 -0.01 2 1 -0.40 0.00 0.00 0.56 0.00 0.00 0.00 -0.36 0.21 3 1 -0.13 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.02 4 1 -0.40 0.00 0.00 0.56 0.00 0.00 0.00 0.36 0.21 5 1 0.07 0.00 0.00 0.08 0.00 0.00 0.00 0.02 -0.01 6 1 0.80 0.00 0.00 0.57 0.00 0.00 0.00 0.00 -0.41 7 5 -0.03 0.00 0.00 -0.09 0.00 0.00 0.00 0.01 0.00 8 5 -0.03 0.00 0.00 -0.09 0.00 0.00 0.00 -0.01 0.00 9 5 0.05 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.01 10 7 -0.07 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.41 11 7 0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.35 0.20 12 7 0.04 0.00 0.00 0.02 0.00 0.00 0.00 -0.35 0.20 10 11 12 B1 A2 B1 Frequencies -- 927.5501 927.5654 936.9636 Red. masses -- 1.4801 1.4801 1.4554 Frc consts -- 0.7503 0.7503 0.7528 IR Inten -- 0.0002 0.0000 236.2561 Atom AN X Y Z X Y Z X Y Z 1 1 -0.39 0.00 0.00 -0.67 0.00 0.00 0.49 0.00 0.00 2 1 -0.09 0.00 0.00 0.16 0.00 0.00 -0.28 0.00 0.00 3 1 0.78 0.00 0.00 0.00 0.00 0.00 0.49 0.00 0.00 4 1 -0.09 0.00 0.00 -0.16 0.00 0.00 -0.28 0.00 0.00 5 1 -0.39 0.00 0.00 0.67 0.00 0.00 0.49 0.00 0.00 6 1 0.18 0.00 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 7 5 0.08 0.00 0.00 -0.14 0.00 0.00 -0.10 0.00 0.00 8 5 0.08 0.00 0.00 0.14 0.00 0.00 -0.10 0.00 0.00 9 5 -0.17 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 10 7 -0.05 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 11 7 0.03 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 12 7 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 13 14 15 A1 B2 A1 Frequencies -- 944.4999 944.5247 944.9387 Red. masses -- 1.6466 1.6462 5.7201 Frc consts -- 0.8654 0.8653 3.0092 IR Inten -- 0.0039 0.0040 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.37 0.49 0.00 0.07 -0.36 0.00 -0.35 -0.22 2 1 0.00 0.18 0.22 0.00 0.01 0.18 0.00 -0.01 0.00 3 1 0.00 0.00 -0.13 0.00 0.70 0.00 0.00 0.00 0.42 4 1 0.00 -0.18 0.22 0.00 0.01 -0.18 0.00 0.01 0.00 5 1 0.00 0.37 0.49 0.00 0.07 0.36 0.00 0.35 -0.22 6 1 0.00 0.00 -0.10 0.00 0.32 0.00 0.00 0.00 -0.01 7 5 0.00 0.11 0.05 0.00 -0.07 0.10 0.00 0.34 -0.20 8 5 0.00 -0.11 0.05 0.00 -0.07 -0.10 0.00 -0.34 -0.20 9 5 0.00 0.00 -0.13 0.00 0.11 0.00 0.00 0.00 0.40 10 7 0.00 0.00 -0.09 0.00 0.05 0.00 0.00 0.00 0.01 11 7 0.00 -0.06 0.01 0.00 -0.05 -0.06 0.00 -0.01 0.00 12 7 0.00 0.06 0.01 0.00 -0.05 0.06 0.00 0.01 0.00 16 17 18 B2 A1 B2 Frequencies -- 1051.8730 1080.6861 1080.7109 Red. masses -- 1.0306 1.2598 1.2599 Frc consts -- 0.6718 0.8669 0.8670 IR Inten -- 0.0000 0.1998 0.1988 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.25 0.43 0.00 0.20 -0.40 0.00 -0.17 0.20 2 1 0.00 -0.15 -0.26 0.00 0.28 0.45 0.00 0.13 0.28 3 1 0.00 0.49 0.00 0.00 0.00 -0.05 0.00 -0.52 0.00 4 1 0.00 -0.15 0.26 0.00 -0.28 0.45 0.00 0.13 -0.28 5 1 0.00 -0.25 -0.43 0.00 -0.20 -0.40 0.00 -0.17 -0.20 6 1 0.00 0.30 0.00 0.00 0.00 -0.04 0.00 0.62 0.00 7 5 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 -0.05 0.01 8 5 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.05 -0.01 9 5 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.02 0.00 10 7 0.00 0.02 0.00 0.00 0.00 -0.04 0.00 0.10 0.00 11 7 0.00 -0.01 0.02 0.00 -0.06 0.06 0.00 0.00 -0.06 12 7 0.00 -0.01 -0.02 0.00 0.06 0.06 0.00 0.00 0.06 19 20 21 B2 B2 A1 Frequencies -- 1245.2901 1314.1447 1400.1312 Red. masses -- 4.3238 1.4703 1.9480 Frc consts -- 3.9506 1.4960 2.2500 IR Inten -- 0.0000 0.0000 10.9638 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.14 -0.25 0.00 0.12 -0.21 0.00 -0.16 0.38 2 1 0.00 -0.19 -0.33 0.00 -0.26 -0.44 0.00 0.23 0.48 3 1 0.00 -0.28 0.00 0.00 -0.24 0.00 0.00 0.00 0.10 4 1 0.00 -0.19 0.33 0.00 -0.26 0.44 0.00 -0.23 0.48 5 1 0.00 0.14 0.25 0.00 0.12 0.21 0.00 0.16 0.38 6 1 0.00 0.38 0.00 0.00 0.51 0.00 0.00 0.00 0.09 7 5 0.00 -0.14 -0.25 0.00 0.01 0.01 0.00 -0.12 -0.13 8 5 0.00 -0.14 0.25 0.00 0.01 -0.01 0.00 0.12 -0.13 9 5 0.00 0.29 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 10 7 0.00 0.15 0.00 0.00 -0.11 0.00 0.00 0.00 0.08 11 7 0.00 -0.07 0.13 0.00 0.05 -0.09 0.00 0.07 -0.03 12 7 0.00 -0.07 -0.13 0.00 0.05 0.09 0.00 -0.07 -0.03 22 23 24 B2 A1 B2 Frequencies -- 1400.1693 1492.2426 1492.2512 Red. masses -- 1.9482 4.2285 4.2272 Frc consts -- 2.2503 5.5477 5.5460 IR Inten -- 10.9969 493.9094 493.8837 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.19 -0.16 0.00 0.19 -0.14 0.00 0.09 0.19 2 1 0.00 0.22 0.23 0.00 0.30 0.43 0.00 0.08 0.30 3 1 0.00 0.47 0.00 0.00 0.00 0.20 0.00 -0.25 0.00 4 1 0.00 0.22 -0.23 0.00 -0.30 0.43 0.00 0.08 -0.30 5 1 0.00 0.19 0.16 0.00 -0.19 -0.14 0.00 0.09 -0.19 6 1 0.00 0.61 0.00 0.00 0.00 -0.09 0.00 0.61 0.00 7 5 0.00 0.01 -0.12 0.00 0.04 0.24 0.00 0.19 0.04 8 5 0.00 0.01 0.12 0.00 -0.04 0.24 0.00 0.19 -0.04 9 5 0.00 -0.20 0.00 0.00 0.00 0.17 0.00 0.26 0.00 10 7 0.00 -0.07 0.00 0.00 0.00 -0.09 0.00 -0.28 0.00 11 7 0.00 0.04 0.07 0.00 0.08 -0.24 0.00 -0.14 0.08 12 7 0.00 0.04 -0.07 0.00 -0.08 -0.24 0.00 -0.14 -0.08 25 26 27 A1 B2 A1 Frequencies -- 2641.2528 2641.2800 2651.1801 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5159 4.5160 4.5592 IR Inten -- 283.5550 283.5536 0.0010 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.35 0.20 0.00 0.61 0.35 0.00 -0.50 -0.29 2 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.57 4 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 0.00 -0.35 0.20 0.00 0.61 -0.35 0.00 0.50 -0.29 6 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 7 5 0.00 0.03 -0.02 0.00 -0.06 0.03 0.00 -0.05 0.03 8 5 0.00 -0.03 -0.02 0.00 -0.06 -0.03 0.00 0.05 0.03 9 5 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.06 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A1 A1 B2 Frequencies -- 3641.5231 3643.3334 3643.3643 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4131 8.4161 8.4163 IR Inten -- 0.0056 39.7025 39.7091 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.49 -0.29 0.00 -0.36 0.21 0.00 0.61 -0.35 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.49 -0.29 0.00 0.36 0.21 0.00 0.61 0.35 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.59 0.00 0.00 0.81 0.00 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 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 7 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.00 11 7 0.00 0.04 0.02 0.00 -0.03 -0.01 0.00 -0.04 -0.03 12 7 0.00 -0.04 0.02 0.00 0.03 -0.01 0.00 -0.04 0.03 ------------------- - 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 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55929 342.55940 685.11870 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26841 5.26840 2.63420 Zero-point vibrational energy 245818.0 (Joules/Mol) 58.75191 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.82 416.93 581.87 755.45 755.45 (Kelvin) 1022.18 1022.32 1054.04 1243.75 1334.54 1334.56 1348.08 1358.92 1358.96 1359.55 1513.41 1554.86 1554.90 1791.69 1890.76 2014.47 2014.53 2147.00 2147.01 3800.17 3800.21 3814.45 5239.33 5241.94 5241.98 Zero-point correction= 0.093627 (Hartree/Particle) Thermal correction to Energy= 0.098837 Thermal correction to Enthalpy= 0.099781 Thermal correction to Gibbs Free Energy= 0.066156 Sum of electronic and zero-point Energies= -242.590972 Sum of electronic and thermal Energies= -242.585763 Sum of electronic and thermal Enthalpies= -242.584818 Sum of electronic and thermal Free Energies= -242.618443 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.021 20.442 70.769 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 24.512 Vibrational 60.244 14.481 7.165 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.475 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.195 0.598 Vibration 5 0.880 1.195 0.598 Q Log10(Q) Ln(Q) Total Bot 0.371797D-30 -30.429694 -70.066959 Total V=0 0.432216D+13 12.635701 29.094777 Vib (Bot) 0.255277D-42 -42.592988 -98.073978 Vib (Bot) 1 0.660207D+00 -0.180320 -0.415203 Vib (Bot) 2 0.660007D+00 -0.180451 -0.415504 Vib (Bot) 3 0.439289D+00 -0.357250 -0.822598 Vib (Bot) 4 0.305989D+00 -0.514295 -1.184207 Vib (Bot) 5 0.305985D+00 -0.514300 -1.184221 Vib (V=0) 0.296761D+01 0.472407 1.087758 Vib (V=0) 1 0.132817D+01 0.123255 0.283805 Vib (V=0) 2 0.132802D+01 0.123203 0.283686 Vib (V=0) 3 0.116556D+01 0.066536 0.153205 Vib (V=0) 4 0.108620D+01 0.035909 0.082684 Vib (V=0) 5 0.108620D+01 0.035908 0.082682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.507499D+05 4.705435 10.834665 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000074077 0.000042724 0.000000000 2 1 -0.000029011 0.000017170 0.000000000 3 1 0.000000000 -0.000085766 0.000000000 4 1 0.000029011 0.000017170 0.000000000 5 1 -0.000074077 0.000042724 0.000000000 6 1 0.000000000 -0.000033679 0.000000000 7 5 0.000178637 -0.000102576 0.000000000 8 5 -0.000178637 -0.000102576 0.000000000 9 5 0.000000000 0.000197526 0.000000000 10 7 0.000000000 0.000009726 0.000000000 11 7 -0.000020447 -0.000001221 0.000000000 12 7 0.000020447 -0.000001221 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197526 RMS 0.000064594 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 0.00863 0.01376 0.02656 0.03930 Eigenvalues --- 0.03930 0.04350 0.04724 0.04725 0.05460 Eigenvalues --- 0.05461 0.08140 0.08140 0.13847 0.16583 Eigenvalues --- 0.16585 0.17009 0.17469 0.22400 0.32883 Eigenvalues --- 0.32884 0.60006 0.60009 0.71564 0.74221 Eigenvalues --- 0.99817 0.99819 1.15133 1.15134 1.15379 Angle between quadratic step and forces= 19.03 degrees. ClnCor: largest displacement from symmetrization is 6.05D-13 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.31D-30 for atom 3. TrRot= 0.000000 -0.000001 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 4.33015 0.00007 0.00000 0.00005 0.00005 4.33019 Y1 2.50001 0.00004 0.00000 0.00004 0.00004 2.50005 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.95919 -0.00003 0.00000 -0.00008 -0.00008 3.95911 Y2 -2.28584 0.00002 0.00000 0.00007 0.00007 -2.28577 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -5.00002 -0.00009 0.00000 -0.00006 -0.00006 -5.00009 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.95919 0.00003 0.00000 0.00008 0.00008 -3.95911 Y4 -2.28584 0.00002 0.00000 0.00007 0.00007 -2.28577 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -4.33015 -0.00007 0.00000 -0.00005 -0.00005 -4.33019 Y5 2.50001 0.00004 0.00000 0.00004 0.00004 2.50005 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 4.57168 -0.00003 0.00000 -0.00014 -0.00014 4.57154 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -2.37458 0.00018 0.00000 0.00027 0.00027 -2.37431 Y7 1.37097 -0.00010 0.00000 -0.00016 -0.00016 1.37081 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 2.37458 -0.00018 0.00000 -0.00027 -0.00027 2.37431 Y8 1.37097 -0.00010 0.00000 -0.00016 -0.00016 1.37081 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 -2.74193 0.00020 0.00000 0.00031 0.00031 -2.74162 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 2.66353 0.00001 0.00000 -0.00005 -0.00006 2.66347 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.30668 -0.00002 0.00000 0.00001 0.00001 -2.30667 Y11 -1.33176 0.00000 0.00000 0.00002 0.00002 -1.33174 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 2.30668 0.00002 0.00000 -0.00001 -0.00001 2.30667 Y12 -1.33176 0.00000 0.00000 0.00002 0.00002 -1.33174 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000311 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-1.084064D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RB3LYP|6-31G(d,p)|B3H6N3|JNL115|24 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine||Borazine Frequency & MO's||0,1|H,2.291416,1.3 22949,0.|H,2.095113,-1.209614,0.|H,0.,-2.645899,0.|H,-2.095113,-1.2096 14,0.|H,-2.291416,1.322949,0.|H,0.,2.419229,0.|B,-1.256575,0.725484,0. |B,1.256575,0.725484,0.|B,0.,-1.450968,0.|N,0.,1.409479,0.|N,-1.220644 ,-0.704739,0.|N,1.220644,-0.704739,0.||Version=EM64W-G09RevD.01|State= 1-A1|HF=-242.6845996|RMSD=3.993e-009|RMSF=6.459e-005|ZeroPoint=0.09362 71|Thermal=0.0988369|Dipole=0.,0.0000049,0.|DipoleDeriv=-0.3053725,-0. 1008536,0.,-0.1008518,-0.1888997,0.,0.,0.,-0.1248933,0.1409334,0.02372 47,0.,0.0237155,0.1683289,0.,0.,0.,0.2573481,-0.1306747,0.,0.,0.,-0.36 36011,0.,0.,0.,-0.1248958,0.1409334,-0.0237247,0.,-0.0237155,0.1683289 ,0.,0.,0.,0.2573481,-0.3053725,0.1008536,0.,0.1008518,-0.1888997,0.,0. 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WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 3 minutes 28.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 14:43:22 2018.