Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3240. 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\jg2016\2nd Year Hunt Labs\benzene\BORAZINE 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 freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 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. H 2.29142 1.32295 0. N 0. 1.40948 0. N 1.22065 -0.70474 0. N -1.22065 -0.70474 0. B 1.25658 0.72548 0. B -1.25658 0.72548 0. B 0. -1.45097 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 -1.209614 0.000000 2 1 0 0.000000 -2.645902 0.000000 3 1 0 -2.095114 -1.209614 0.000000 4 1 0 -2.291419 1.322951 0.000000 5 1 0 0.000000 2.419229 0.000000 6 1 0 2.291419 1.322951 0.000000 7 7 0 0.000000 1.409483 0.000000 8 7 0 1.220648 -0.704742 0.000000 9 7 0 -1.220648 -0.704742 0.000000 10 5 0 1.256575 0.725484 0.000000 11 5 0 -1.256575 0.725484 0.000000 12 5 0 0.000000 -1.450968 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540163 0.000000 3 H 4.190228 2.540163 0.000000 4 H 5.065132 4.582837 2.540162 0.000000 5 H 4.190227 5.065131 4.190227 2.540163 0.000000 6 H 2.540162 4.582837 5.065132 4.582838 2.540163 7 N 3.353978 4.055385 3.353978 2.293052 1.009746 8 N 1.009746 2.293051 3.353979 4.055386 3.353979 9 N 3.353979 2.293051 1.009746 2.293052 3.353979 10 B 2.108969 3.597947 3.870197 3.597948 2.108970 11 B 3.870197 3.597947 2.108969 1.194935 2.108970 12 B 2.108970 1.194934 2.108970 3.597948 3.870197 6 7 8 9 10 6 H 0.000000 7 N 2.293052 0.000000 8 N 2.293052 2.441297 0.000000 9 N 4.055386 2.441297 2.441296 0.000000 10 B 1.194935 1.430677 1.430677 2.860451 0.000000 11 B 3.597948 1.430677 2.860451 1.430677 2.513150 12 B 3.597948 2.860451 1.430676 1.430676 2.513150 11 12 11 B 0.000000 12 B 2.513150 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 2.095114 -1.209614 2 1 0 0.000000 0.000000 -2.645902 3 1 0 0.000000 -2.095114 -1.209614 4 1 0 0.000000 -2.291419 1.322951 5 1 0 0.000000 0.000000 2.419229 6 1 0 0.000000 2.291419 1.322951 7 7 0 0.000000 0.000000 1.409483 8 7 0 0.000000 1.220648 -0.704742 9 7 0 0.000000 -1.220648 -0.704742 10 5 0 0.000000 1.256575 0.725484 11 5 0 0.000000 -1.256575 0.725484 12 5 0 0.000000 0.000000 -1.450968 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2683883 5.2683870 2.6341938 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 197.7424543613 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) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (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) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (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) = -242.684599588 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= 4.35D+00 5.67D-01. 27 vectors produced by pass 2 Test12= 7.70D-15 3.70D-09 XBig12= 6.26D-02 4.46D-02. 27 vectors produced by pass 3 Test12= 7.70D-15 3.70D-09 XBig12= 3.32D-04 4.04D-03. 27 vectors produced by pass 4 Test12= 7.70D-15 3.70D-09 XBig12= 7.96D-07 1.40D-04. 26 vectors produced by pass 5 Test12= 7.70D-15 3.70D-09 XBig12= 8.90D-10 5.14D-06. 3 vectors produced by pass 6 Test12= 7.70D-15 3.70D-09 XBig12= 6.84D-13 1.31D-07. InvSVY: IOpt=1 It= 1 EMax= 7.23D-16 Solved reduced A of dimension 164 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) (B2) (A1) (B1) (A2) Virtual (A2) (B1) (A1) (A1) (B2) (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) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (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 -14.31547 -6.74680 -6.74680 Alpha occ. eigenvalues -- -6.74680 -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 0.34561 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 0.67009 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 1.07219 1.07219 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 1.49851 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80264 1.80264 1.84794 1.84794 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98902 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35655 2.37692 2.37692 2.44112 Alpha virt. eigenvalues -- 2.47243 2.49616 2.49616 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71118 2.71118 2.73525 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90128 3.11325 3.14820 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44216 3.44217 3.56571 3.62911 3.62911 Alpha virt. eigenvalues -- 4.02026 4.16617 4.16617 4.31299 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74680 1 1 H 1S 0.00015 -0.00011 0.00013 -0.00022 0.00002 2 2S -0.00027 0.00020 -0.00030 0.00026 0.00023 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00007 -0.00005 0.00003 -0.00021 -0.00034 5 3PZ -0.00004 0.00002 -0.00002 0.00012 -0.00036 6 2 H 1S 0.00000 -0.00001 0.00001 -0.00062 -0.00059 7 2S 0.00000 -0.00001 0.00006 0.00410 -0.00041 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00002 -0.00002 -0.00001 0.00017 11 3 H 1S -0.00015 -0.00011 0.00013 -0.00022 0.00002 12 2S 0.00027 0.00020 -0.00030 0.00026 0.00023 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00007 0.00005 -0.00003 0.00021 0.00034 15 3PZ 0.00004 0.00002 -0.00002 0.00012 -0.00036 16 4 H 1S -0.00001 0.00000 0.00001 -0.00061 0.00030 17 2S 0.00000 -0.00001 0.00006 0.00411 0.00013 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00001 -0.00001 -0.00002 -0.00001 -0.00011 20 3PZ -0.00001 0.00000 0.00001 0.00001 -0.00003 21 5 H 1S 0.00000 0.00015 0.00017 -0.00023 -0.00002 22 2S 0.00000 -0.00026 -0.00037 0.00025 -0.00046 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00009 0.00005 -0.00024 0.00024 26 6 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00030 27 2S 0.00000 -0.00001 0.00006 0.00411 0.00013 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00001 0.00002 0.00001 0.00011 30 3PZ 0.00001 0.00000 0.00001 0.00001 -0.00003 31 7 N 1S 0.00000 0.71589 0.68756 -0.00007 0.00028 32 2S 0.00000 0.02507 0.02418 0.00098 0.00014 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00034 0.00030 -0.00037 0.00013 36 3S 0.00000 0.00327 0.00298 -0.00858 -0.00108 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00003 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 -0.00013 0.00009 0.00491 -0.00084 40 4XX 0.00000 -0.00612 -0.00583 0.00066 -0.00006 41 4YY 0.00000 -0.00622 -0.00601 0.00042 0.00023 42 4ZZ 0.00000 -0.00600 -0.00587 0.00007 0.00047 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 0.00003 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.70187 -0.48617 0.50622 -0.00007 -0.00014 47 2S 0.02460 -0.01705 0.01783 0.00097 -0.00009 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00028 -0.00019 0.00019 -0.00033 -0.00017 50 2PZ -0.00016 0.00011 -0.00011 0.00019 -0.00017 51 3S 0.00318 -0.00218 0.00216 -0.00856 0.00069 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00009 0.00002 0.00009 0.00428 0.00166 54 3PZ 0.00004 -0.00004 -0.00006 -0.00243 0.00221 55 4XX -0.00600 0.00415 -0.00428 0.00066 0.00002 56 4YY -0.00594 0.00415 -0.00436 0.00015 0.00002 57 4ZZ -0.00607 0.00418 -0.00441 0.00032 -0.00038 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 -0.00010 0.00008 -0.00004 0.00018 0.00021 61 9 N 1S -0.70187 -0.48617 0.50622 -0.00007 -0.00014 62 2S -0.02460 -0.01705 0.01783 0.00097 -0.00009 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00028 0.00019 -0.00019 0.00033 0.00017 65 2PZ 0.00016 0.00011 -0.00011 0.00019 -0.00017 66 3S -0.00318 -0.00218 0.00216 -0.00856 0.00069 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00009 -0.00002 -0.00009 -0.00428 -0.00166 69 3PZ -0.00004 -0.00004 -0.00006 -0.00243 0.00221 70 4XX 0.00600 0.00415 -0.00428 0.00066 0.00002 71 4YY 0.00594 0.00415 -0.00436 0.00015 0.00002 72 4ZZ 0.00607 0.00418 -0.00441 0.00032 -0.00038 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00010 -0.00008 0.00004 -0.00018 -0.00021 76 10 B 1S 0.00000 0.00000 0.00001 0.56835 -0.41213 77 2S 0.00010 0.00003 0.00022 0.03249 -0.02347 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY -0.00001 -0.00024 -0.00029 -0.00138 0.00056 80 2PZ -0.00028 0.00034 -0.00010 -0.00080 0.00043 81 3S -0.00041 -0.00016 -0.00057 -0.00454 0.00493 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00002 0.00021 0.00010 -0.00492 -0.00163 84 3PZ 0.00022 -0.00024 0.00000 -0.00283 0.00000 85 4XX -0.00004 -0.00001 -0.00006 -0.00583 0.00426 86 4YY -0.00002 0.00017 0.00014 -0.00452 0.00355 87 4ZZ 0.00021 -0.00011 0.00019 -0.00473 0.00392 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00012 -0.00011 0.00022 0.00040 91 11 B 1S 0.00000 0.00000 0.00001 0.56835 -0.41213 92 2S -0.00010 0.00003 0.00022 0.03249 -0.02347 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.00001 0.00024 0.00029 0.00138 -0.00056 95 2PZ 0.00028 0.00034 -0.00010 -0.00080 0.00043 96 3S 0.00041 -0.00016 -0.00057 -0.00454 0.00493 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00002 -0.00021 -0.00010 0.00492 0.00163 99 3PZ -0.00022 -0.00024 0.00000 -0.00283 0.00000 100 4XX 0.00004 -0.00001 -0.00006 -0.00583 0.00426 101 4YY 0.00002 0.00017 0.00014 -0.00452 0.00355 102 4ZZ -0.00021 -0.00011 0.00019 -0.00473 0.00392 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 0.00012 0.00011 -0.00022 -0.00040 106 12 B 1S 0.00000 0.00000 0.00001 0.58293 0.80364 107 2S 0.00000 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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 0.00000 0.00001 107 2S 0.00000 -0.00037 0.00000 -0.00008 -0.00130 108 2PX 0.00000 0.00000 0.00021 0.00000 0.00000 109 2PY 0.00001 -0.00061 0.00000 -0.00007 -0.00190 110 2PZ 0.00001 -0.00077 0.00000 0.00016 -0.00180 111 3S 0.00001 0.00026 0.00000 -0.00079 -0.00253 112 3PX 0.00000 0.00000 0.00067 0.00000 0.00000 113 3PY 0.00005 -0.00103 0.00000 0.00000 -0.00556 114 3PZ 0.00010 0.00254 0.00000 -0.00034 0.00402 115 4XX 0.00000 0.00001 0.00000 0.00000 0.00001 116 4YY 0.00000 -0.00006 0.00000 0.00000 -0.00022 117 4ZZ 0.00000 0.00016 0.00000 0.00007 0.00059 118 4XY 0.00000 0.00000 0.00005 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 120 4YZ 0.00000 0.00003 0.00000 0.00005 0.00021 96 97 98 99 100 96 3S 0.07624 97 3PX 0.00000 0.03349 98 3PY 0.00000 0.00000 0.02302 99 3PZ 0.00000 0.00000 0.00000 0.02057 100 4XX -0.00307 0.00000 0.00000 0.00000 0.00100 101 4YY 0.00241 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00014 0.00000 0.00000 0.00000 -0.00014 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 0.00000 0.00002 0.00013 0.00000 107 2S 0.00026 0.00000 0.00178 -0.00027 0.00001 108 2PX 0.00000 0.00067 0.00000 0.00000 0.00000 109 2PY -0.00087 0.00000 0.00021 -0.00261 0.00001 110 2PZ -0.00244 0.00000 0.00261 -0.00210 0.00000 111 3S 0.00338 0.00000 0.00030 -0.00002 0.00003 112 3PX 0.00000 0.00097 0.00000 0.00000 0.00000 113 3PY -0.00016 0.00000 -0.00055 -0.00304 0.00006 114 3PZ 0.00044 0.00000 -0.00110 0.00001 -0.00013 115 4XX 0.00003 0.00000 -0.00010 0.00003 0.00000 116 4YY -0.00027 0.00000 0.00013 -0.00029 0.00000 117 4ZZ 0.00035 0.00000 -0.00022 0.00035 0.00000 118 4XY 0.00000 0.00015 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00009 0.00000 0.00000 0.00000 120 4YZ -0.00001 0.00000 0.00004 -0.00005 0.00000 101 102 103 104 105 101 4YY 0.00350 102 4ZZ -0.00088 0.00350 103 4XY 0.00000 0.00000 0.00092 104 4XZ 0.00000 0.00000 0.00000 0.00145 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00347 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00003 -0.00003 0.00000 0.00000 0.00013 108 2PX 0.00000 0.00000 -0.00001 0.00010 0.00000 109 2PY 0.00003 -0.00002 0.00000 0.00000 0.00017 110 2PZ 0.00004 0.00012 0.00000 0.00000 0.00036 111 3S 0.00013 -0.00021 0.00000 0.00000 0.00015 112 3PX 0.00000 0.00000 -0.00003 0.00027 0.00000 113 3PY 0.00021 -0.00044 0.00000 0.00000 0.00001 114 3PZ -0.00042 0.00053 0.00000 0.00000 0.00006 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 -0.00001 0.00003 0.00000 0.00000 0.00001 118 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 120 4YZ 0.00000 0.00004 0.00000 0.00000 0.00003 106 107 108 109 110 106 12 B 1S 2.04689 107 2S -0.00228 0.20678 108 2PX 0.00000 0.00000 0.10986 109 2PY 0.00000 0.00000 0.00000 0.29944 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.32142 111 3S -0.01752 0.09221 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.03779 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.03721 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.02552 115 4XX -0.00121 -0.00919 0.00000 0.00000 0.00000 116 4YY -0.00187 0.00396 0.00000 0.00000 0.00000 117 4ZZ -0.00188 0.00186 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 0.03349 113 3PY 0.00000 0.00000 0.01934 114 3PZ 0.00000 0.00000 0.00000 0.02424 115 4XX -0.00307 0.00000 0.00000 0.00000 0.00100 116 4YY -0.00100 0.00000 0.00000 0.00000 -0.00021 117 4ZZ 0.00355 0.00000 0.00000 0.00000 0.00007 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 0.00280 117 4ZZ -0.00065 0.00281 118 4XY 0.00000 0.00000 0.00171 119 4XZ 0.00000 0.00000 0.00000 0.00066 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00440 Gross orbital populations: 1 1 1 H 1S 0.52086 2 2S 0.20148 3 3PX 0.00700 4 3PY 0.01221 5 3PZ 0.00807 6 2 H 1S 0.52875 7 2S 0.55190 8 3PX 0.00052 9 3PY 0.00042 10 3PZ 0.00513 11 3 H 1S 0.52086 12 2S 0.20148 13 3PX 0.00700 14 3PY 0.01221 15 3PZ 0.00807 16 4 H 1S 0.52875 17 2S 0.55190 18 3PX 0.00052 19 3PY 0.00395 20 3PZ 0.00160 21 5 H 1S 0.52086 22 2S 0.20148 23 3PX 0.00700 24 3PY 0.00600 25 3PZ 0.01428 26 6 H 1S 0.52875 27 2S 0.55190 28 3PX 0.00052 29 3PY 0.00395 30 3PZ 0.00160 31 7 N 1S 1.99164 32 2S 0.77182 33 2PX 0.86380 34 2PY 0.88743 35 2PZ 0.80676 36 3S 0.79864 37 3PX 0.68627 38 3PY 0.33532 39 3PZ 0.35005 40 4XX -0.01870 41 4YY -0.00295 42 4ZZ -0.00372 43 4XY 0.00113 44 4XZ 0.00056 45 4YZ 0.00303 46 8 N 1S 1.99164 47 2S 0.77182 48 2PX 0.86380 49 2PY 0.82693 50 2PZ 0.86726 51 3S 0.79864 52 3PX 0.68626 53 3PY 0.34635 54 3PZ 0.33900 55 4XX -0.01870 56 4YY -0.00543 57 4ZZ -0.00505 58 4XY 0.00070 59 4XZ 0.00099 60 4YZ 0.00683 61 9 N 1S 1.99164 62 2S 0.77182 63 2PX 0.86380 64 2PY 0.82693 65 2PZ 0.86726 66 3S 0.79864 67 3PX 0.68626 68 3PY 0.34635 69 3PZ 0.33900 70 4XX -0.01870 71 4YY -0.00543 72 4ZZ -0.00505 73 4XY 0.00070 74 4XZ 0.00099 75 4YZ 0.00683 76 10 B 1S 1.99177 77 2S 0.54678 78 2PX 0.25162 79 2PY 0.63447 80 2PZ 0.61130 81 3S 0.24549 82 3PX 0.16730 83 3PY 0.09913 84 3PZ 0.05926 85 4XX -0.02133 86 4YY 0.02597 87 4ZZ 0.02927 88 4XY 0.00820 89 4XZ 0.01361 90 4YZ 0.02978 91 11 B 1S 1.99177 92 2S 0.54678 93 2PX 0.25162 94 2PY 0.63447 95 2PZ 0.61130 96 3S 0.24549 97 3PX 0.16730 98 3PY 0.09913 99 3PZ 0.05926 100 4XX -0.02133 101 4YY 0.02597 102 4ZZ 0.02927 103 4XY 0.00820 104 4XZ 0.01361 105 4YZ 0.02978 106 12 B 1S 1.99177 107 2S 0.54678 108 2PX 0.25162 109 2PY 0.59972 110 2PZ 0.64605 111 3S 0.24550 112 3PX 0.16731 113 3PY 0.03932 114 3PZ 0.11908 115 4XX -0.02133 116 4YY 0.02927 117 4ZZ 0.02267 118 4XY 0.01631 119 4XZ 0.00549 120 4YZ 0.03307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455296 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779578 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455296 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779576 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455295 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779576 7 N 0.002242 -0.000062 0.002242 -0.037326 0.356185 -0.037326 8 N 0.356187 -0.037325 0.002242 -0.000062 0.002242 -0.037325 9 N 0.002242 -0.037325 0.356187 -0.037325 0.002242 -0.000062 10 B -0.030042 0.002907 0.000832 0.002907 -0.030042 0.383123 11 B 0.000832 0.002907 -0.030042 0.383123 -0.030042 0.002907 12 B -0.030044 0.383125 -0.030044 0.002907 0.000832 0.002907 7 8 9 10 11 12 1 H 0.002242 0.356187 0.002242 -0.030042 0.000832 -0.030044 2 H -0.000062 -0.037325 -0.037325 0.002907 0.002907 0.383125 3 H 0.002242 0.002242 0.356187 0.000832 -0.030042 -0.030044 4 H -0.037326 -0.000062 -0.037325 0.002907 0.383123 0.002907 5 H 0.356185 0.002242 0.002242 -0.030042 -0.030042 0.000832 6 H -0.037326 -0.037325 -0.000062 0.383123 0.002907 0.002907 7 N 6.335075 -0.026638 -0.026638 0.460173 0.460173 -0.017041 8 N -0.026638 6.335052 -0.026644 0.460175 -0.017039 0.460178 9 N -0.026638 -0.026644 6.335052 -0.017039 0.460175 0.460178 10 B 0.460173 0.460175 -0.017039 3.477656 -0.009027 -0.009023 11 B 0.460173 -0.017039 0.460175 -0.009027 3.477656 -0.009023 12 B -0.017041 0.460178 0.460178 -0.009023 -0.009023 3.477679 Mulliken charges: 1 1 H 0.250384 2 H -0.086727 3 H 0.250384 4 H -0.086722 5 H 0.250385 6 H -0.086722 7 N -0.471060 8 N -0.471043 9 N -0.471043 10 B 0.307400 11 B 0.307400 12 B 0.307366 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220675 8 N -0.220659 9 N -0.220659 10 B 0.220677 11 B 0.220677 12 B 0.220639 APT charges: 1 1 H 0.188873 2 H -0.206392 3 H 0.188873 4 H -0.206390 5 H 0.188863 6 H -0.206390 7 N -0.820471 8 N -0.820436 9 N -0.820436 10 B 0.837952 11 B 0.837952 12 B 0.838002 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N -0.631608 8 N -0.631563 9 N -0.631563 10 B 0.631562 11 B 0.631562 12 B 0.631611 Electronic spatial extent (au): = 476.2648 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= -33.2432 ZZ= -33.2433 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3857 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= 14.3917 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= -14.3916 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.6063 YYYY= -303.8718 ZZZZ= -303.8727 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.7561 XXZZ= -61.7562 YYZZ= -101.2908 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977424543613D+02 E-N=-9.594870764635D+02 KE= 2.403795130412D+02 Symmetry A1 KE= 1.512549362825D+02 Symmetry A2 KE= 2.950885188226D+00 Symmetry B1 KE= 5.237086182455D+00 Symmetry B2 KE= 8.093660538805D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -14.315469 21.954832 2 (A1)--O -14.315468 21.954831 3 (A1)--O -14.315465 21.954766 4 (A1)--O -6.746804 10.796651 5 (A1)--O -6.746796 10.794928 6 (B2)--O -6.746796 10.794927 7 (A1)--O -0.888514 1.824982 8 (B2)--O -0.835121 1.979202 9 (A1)--O -0.835120 1.979202 10 (A1)--O -0.551318 1.276462 11 (A1)--O -0.524546 1.473059 12 (B2)--O -0.524546 1.473058 13 (B2)--O -0.433998 1.481274 14 (A1)--O -0.433998 1.481273 15 (B2)--O -0.431975 1.596567 16 (A1)--O -0.386489 0.902872 17 (B1)--O -0.361297 1.143105 18 (B2)--O -0.319949 1.188442 19 (A1)--O -0.319949 1.188442 20 (B1)--O -0.275906 1.475438 21 (A2)--O -0.275905 1.475443 22 (A2)--V 0.024216 1.052946 23 (B1)--V 0.024217 1.052949 24 (A1)--V 0.089521 1.039953 25 (A1)--V 0.118240 1.085615 26 (B2)--V 0.118241 1.085614 27 (B1)--V 0.124942 1.392367 28 (A1)--V 0.168997 1.091869 29 (A1)--V 0.196428 1.111788 30 (B2)--V 0.196429 1.111791 31 (B2)--V 0.242524 0.752746 32 (B2)--V 0.271823 1.069800 33 (A1)--V 0.271824 1.069804 34 (A1)--V 0.286942 1.027043 35 (A1)--V 0.345614 1.607845 36 (B2)--V 0.345617 1.607872 37 (B1)--V 0.421023 1.588815 38 (B2)--V 0.454976 1.253644 39 (A1)--V 0.454978 1.253639 40 (B1)--V 0.479113 1.517024 41 (A2)--V 0.479114 1.517022 42 (A1)--V 0.500837 1.391325 43 (A1)--V 0.553027 2.133020 44 (B2)--V 0.553029 2.133010 45 (A1)--V 0.636726 3.007817 46 (B2)--V 0.670094 2.913786 47 (A1)--V 0.763916 2.073343 48 (B2)--V 0.763924 2.073346 49 (A2)--V 0.790181 2.857765 50 (B1)--V 0.790181 2.857765 51 (A1)--V 0.838019 2.552390 52 (B2)--V 0.838019 2.552369 53 (A1)--V 0.874255 1.926827 54 (B1)--V 0.880270 2.876441 55 (A1)--V 0.884942 2.846678 56 (B2)--V 0.889109 2.602038 57 (A1)--V 0.889110 2.602033 58 (B2)--V 1.020899 2.261558 59 (B2)--V 1.072194 2.407033 60 (A1)--V 1.072194 2.407037 61 (A2)--V 1.093470 2.039151 62 (A1)--V 1.110807 2.632553 63 (B1)--V 1.129032 2.032560 64 (A2)--V 1.209573 2.101112 65 (B1)--V 1.209573 2.101112 66 (A1)--V 1.247118 2.313110 67 (B2)--V 1.247119 2.313112 68 (A2)--V 1.308546 2.291376 69 (B1)--V 1.308546 2.291376 70 (A1)--V 1.310267 2.176824 71 (B2)--V 1.421700 2.745380 72 (A1)--V 1.421701 2.745380 73 (A1)--V 1.498514 2.514569 74 (B2)--V 1.662677 3.325405 75 (A1)--V 1.744710 3.159530 76 (B2)--V 1.744711 3.159534 77 (A1)--V 1.802642 3.023586 78 (B2)--V 1.802645 3.023576 79 (A2)--V 1.847944 2.817959 80 (B1)--V 1.847945 2.817958 81 (B1)--V 1.913970 2.886400 82 (B2)--V 1.932768 3.310352 83 (A1)--V 1.932768 3.310351 84 (A1)--V 1.989025 3.270337 85 (B1)--V 2.148707 3.311188 86 (A2)--V 2.148708 3.311188 87 (B2)--V 2.299213 3.603819 88 (B1)--V 2.325157 3.124083 89 (B2)--V 2.330692 3.547966 90 (A1)--V 2.330692 3.547967 91 (A2)--V 2.347314 3.141237 92 (B1)--V 2.347314 3.141237 93 (A1)--V 2.356554 3.796376 94 (A1)--V 2.376922 3.711594 95 (B2)--V 2.376922 3.711594 96 (B2)--V 2.441119 3.419802 97 (A2)--V 2.472430 3.627336 98 (B2)--V 2.496158 3.784002 99 (A1)--V 2.496159 3.784000 100 (A2)--V 2.598348 3.553887 101 (B1)--V 2.598348 3.553887 102 (A1)--V 2.711181 4.140350 103 (B2)--V 2.711182 4.140349 104 (B1)--V 2.735245 3.729289 105 (A1)--V 2.900519 4.501314 106 (B2)--V 2.900519 4.501316 107 (A1)--V 2.901283 4.661240 108 (B2)--V 3.113255 4.563973 109 (B2)--V 3.148200 4.609149 110 (A1)--V 3.148201 4.609151 111 (A1)--V 3.152361 5.005711 112 (B2)--V 3.442165 5.692326 113 (A1)--V 3.442166 5.692334 114 (A1)--V 3.565711 6.697017 115 (B2)--V 3.629113 7.638145 116 (A1)--V 3.629114 7.638141 117 (A1)--V 4.020256 7.867472 118 (B2)--V 4.166174 9.795190 119 (A1)--V 4.166174 9.795188 120 (A1)--V 4.312992 8.870582 Total kinetic energy from orbitals= 2.403795130412D+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 freq Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56573 0.16528 2 H 1 S Ryd( 2S) 0.00101 0.62899 3 H 1 px Ryd( 2p) 0.00039 2.26810 4 H 1 py Ryd( 2p) 0.00049 2.94723 5 H 1 pz Ryd( 2p) 0.00040 2.65616 6 H 2 S Val( 1S) 1.07585 0.01000 7 H 2 S Ryd( 2S) 0.00025 0.73746 8 H 2 px Ryd( 2p) 0.00001 2.22599 9 H 2 py Ryd( 2p) 0.00001 2.39949 10 H 2 pz Ryd( 2p) 0.00042 2.96325 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) 0.00039 2.26810 14 H 3 py Ryd( 2p) 0.00049 2.94723 15 H 3 pz Ryd( 2p) 0.00040 2.65616 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) 0.00001 2.22599 19 H 4 py Ryd( 2p) 0.00032 2.82231 20 H 4 pz Ryd( 2p) 0.00011 2.54043 21 H 5 S Val( 1S) 0.56573 0.16528 22 H 5 S Ryd( 2S) 0.00101 0.62900 23 H 5 px Ryd( 2p) 0.00039 2.26810 24 H 5 py Ryd( 2p) 0.00035 2.51063 25 H 5 pz Ryd( 2p) 0.00053 3.09276 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) 0.00001 2.22599 29 H 6 py Ryd( 2p) 0.00032 2.82231 30 H 6 pz Ryd( 2p) 0.00011 2.54043 31 N 7 S Cor( 1S) 1.99943 -14.13064 32 N 7 S Val( 2S) 1.38326 -0.58958 33 N 7 S Ryd( 3S) 0.00034 1.59065 34 N 7 S Ryd( 4S) 0.00002 3.78954 35 N 7 px Val( 2p) 1.62704 -0.22312 36 N 7 px Ryd( 3p) 0.00005 0.82006 37 N 7 py Val( 2p) 1.60172 -0.28166 38 N 7 py Ryd( 3p) 0.00094 1.15451 39 N 7 pz Val( 2p) 1.48619 -0.22333 40 N 7 pz Ryd( 3p) 0.00238 1.28099 41 N 7 dxy Ryd( 3d) 0.00004 1.98330 42 N 7 dxz Ryd( 3d) 0.00007 1.94397 43 N 7 dyz Ryd( 3d) 0.00014 2.54160 44 N 7 dx2y2 Ryd( 3d) 0.00031 2.44625 45 N 7 dz2 Ryd( 3d) 0.00048 2.64658 46 N 8 S Cor( 1S) 1.99943 -14.13064 47 N 8 S Val( 2S) 1.38326 -0.58958 48 N 8 S Ryd( 3S) 0.00034 1.59067 49 N 8 S Ryd( 4S) 0.00002 3.78951 50 N 8 px Val( 2p) 1.62704 -0.22313 51 N 8 px Ryd( 3p) 0.00005 0.82006 52 N 8 py Val( 2p) 1.51507 -0.23791 53 N 8 py Ryd( 3p) 0.00202 1.24937 54 N 8 pz Val( 2p) 1.57284 -0.26708 55 N 8 pz Ryd( 3p) 0.00130 1.18613 56 N 8 dxy Ryd( 3d) 0.00006 1.95380 57 N 8 dxz Ryd( 3d) 0.00005 1.97347 58 N 8 dyz Ryd( 3d) 0.00033 2.68401 59 N 8 dx2y2 Ryd( 3d) 0.00040 2.42210 60 N 8 dz2 Ryd( 3d) 0.00021 2.52832 61 N 9 S Cor( 1S) 1.99943 -14.13064 62 N 9 S Val( 2S) 1.38326 -0.58958 63 N 9 S Ryd( 3S) 0.00034 1.59067 64 N 9 S Ryd( 4S) 0.00002 3.78951 65 N 9 px Val( 2p) 1.62704 -0.22313 66 N 9 px Ryd( 3p) 0.00005 0.82006 67 N 9 py Val( 2p) 1.51507 -0.23791 68 N 9 py Ryd( 3p) 0.00202 1.24937 69 N 9 pz Val( 2p) 1.57284 -0.26708 70 N 9 pz Ryd( 3p) 0.00130 1.18613 71 N 9 dxy Ryd( 3d) 0.00006 1.95380 72 N 9 dxz Ryd( 3d) 0.00005 1.97347 73 N 9 dyz Ryd( 3d) 0.00033 2.68401 74 N 9 dx2y2 Ryd( 3d) 0.00040 2.42210 75 N 9 dz2 Ryd( 3d) 0.00021 2.52832 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 0.77013 79 B 10 S Ryd( 4S) 0.00018 3.14038 80 B 10 px Val( 2p) 0.37016 0.01426 81 B 10 px Ryd( 3p) 0.00048 0.44322 82 B 10 py Val( 2p) 0.68983 0.19761 83 B 10 py Ryd( 3p) 0.00365 0.57867 84 B 10 pz Val( 2p) 0.54926 0.19360 85 B 10 pz Ryd( 3p) 0.00446 0.49237 86 B 10 dxy Ryd( 3d) 0.00072 1.52590 87 B 10 dxz Ryd( 3d) 0.00102 1.56177 88 B 10 dyz Ryd( 3d) 0.00150 2.20026 89 B 10 dx2y2 Ryd( 3d) 0.00081 1.97107 90 B 10 dz2 Ryd( 3d) 0.00146 2.01977 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 0.77013 94 B 11 S Ryd( 4S) 0.00018 3.14038 95 B 11 px Val( 2p) 0.37016 0.01426 96 B 11 px Ryd( 3p) 0.00048 0.44322 97 B 11 py Val( 2p) 0.68983 0.19761 98 B 11 py Ryd( 3p) 0.00365 0.57867 99 B 11 pz Val( 2p) 0.54926 0.19360 100 B 11 pz Ryd( 3p) 0.00446 0.49237 101 B 11 dxy Ryd( 3d) 0.00072 1.52590 102 B 11 dxz Ryd( 3d) 0.00102 1.56177 103 B 11 dyz Ryd( 3d) 0.00150 2.20026 104 B 11 dx2y2 Ryd( 3d) 0.00081 1.97107 105 B 11 dz2 Ryd( 3d) 0.00146 2.01977 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 0.77013 109 B 12 S Ryd( 4S) 0.00018 3.14038 110 B 12 px Val( 2p) 0.37017 0.01426 111 B 12 px Ryd( 3p) 0.00048 0.44321 112 B 12 py Val( 2p) 0.47898 0.19159 113 B 12 py Ryd( 3p) 0.00486 0.44922 114 B 12 pz Val( 2p) 0.76011 0.19962 115 B 12 pz Ryd( 3p) 0.00325 0.62179 116 B 12 dxy Ryd( 3d) 0.00117 1.57971 117 B 12 dxz Ryd( 3d) 0.00057 1.50796 118 B 12 dyz Ryd( 3d) 0.00190 2.02963 119 B 12 dx2y2 Ryd( 3d) 0.00073 1.95013 120 B 12 dz2 Ryd( 3d) 0.00113 2.21132 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43198 0.00000 0.56573 0.00228 0.56802 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 H 3 0.43198 0.00000 0.56573 0.00228 0.56802 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 H 5 0.43198 0.00000 0.56573 0.00228 0.56802 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 N 7 -1.10241 1.99943 6.09821 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 2.23865 0.01520 4.25303 B 11 0.74697 1.99917 2.23865 0.01520 4.25303 B 12 0.74696 1.99917 2.23866 0.01521 4.25304 ======================================================================= * 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 41.27972 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. (1.98495) BD ( 1) H 1 - N 8 ( 28.08%) 0.5299* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0256 0.0148 ( 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 0.0000 0.0000 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 -0.0134 0.0007 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 0.0000 0.0192 ( 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 0.0000 0.0000 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0033 0.0253 3. (1.98495) BD ( 1) H 3 - N 9 ( 28.08%) 0.5299* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 -0.0256 -0.0148 ( 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 0.0000 0.0000 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0134 -0.0007 4. (1.98670) BD ( 1) H 4 - B 11 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0166 -0.0096 ( 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 0.0000 0.0000 -0.6840 0.0233 0.3949 -0.0134 0.0000 0.0000 -0.0204 -0.0144 -0.0053 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 0.0000 -0.0295 ( 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 0.0000 0.0000 0.8782 0.0131 0.0000 0.0000 0.0000 -0.0042 0.0165 6. (1.98670) BD ( 1) H 6 - B 10 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 -0.0166 -0.0096 ( 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 0.0000 0.0000 0.6840 -0.0233 0.3949 -0.0134 0.0000 0.0000 0.0204 -0.0144 -0.0053 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 0.0000 0.0000 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 -0.0096 0.0005 ( 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 0.0000 0.0000 -0.7260 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 -0.0315 -0.0134 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 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0046 0.0000 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 0.9976 -0.0315 0.0000 0.0000 0.0000 0.0000 -0.0573 0.0220 0.0000 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 0.0000 0.0000 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0096 -0.0005 ( 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 0.0000 0.0000 -0.7260 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0315 0.0134 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 0.0000 0.0000 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 -0.0038 0.0104 ( 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 0.0000 0.0000 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0046 0.0491 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 0.0000 0.0000 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0087 -0.0019 ( 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 0.0000 0.0000 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0266 0.0049 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 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0019 0.0000 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 0.9976 -0.0315 0.0000 0.0000 0.0000 0.0000 0.0477 0.0386 0.0000 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 0.0000 0.0000 -0.0609 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 -0.0038 0.0104 ( 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 0.0000 0.0000 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0046 0.0491 14. (1.82089) 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 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0037 0.0027 0.0000 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 0.9976 -0.0315 0.0000 0.0000 0.0000 0.0000 0.0096 -0.0606 0.0000 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 0.0000 0.0000 -0.6461 0.0138 0.4434 0.0079 0.0000 0.0000 0.0067 0.0087 -0.0019 ( 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 0.0000 0.0000 0.7036 0.0572 -0.4321 0.0085 0.0000 0.0000 0.0417 0.0266 0.0049 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 0.0000 0.0000 0.0002 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 0.0000 0.0000 0.0001 0.0000 -0.0001 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 0.0000 0.0000 -0.0001 0.0000 -0.0001 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 0.0000 0.0000 0.0002 0.0000 0.0001 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 0.0000 0.0000 -0.0002 0.0000 0.0001 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 0.0000 0.0000 -0.0002 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 0.0000 0.1036 -0.0598 23. (0.00039) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 24. (0.00035) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.8660 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 0.0000 -0.0348 27. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 28. (0.00001) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 29. (0.00001) RY*( 4) H 2 s( 0.16%)p99.99( 99.84%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 -0.1036 -0.0598 31. (0.00039) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 32. (0.00035) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 0.8660 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 0.0000 -0.0301 0.0174 35. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 36. (0.00001) RY*( 3) H 4 s( 0.12%)p99.99( 99.88%) 37. (0.00001) RY*( 4) H 4 s( 0.04%)p99.99( 99.96%) 38. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.0000 0.1196 39. (0.00039) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 40. (0.00035) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 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 0.0000 0.0301 0.0174 43. (0.00001) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 44. (0.00001) RY*( 3) H 6 s( 0.12%)p99.99( 99.88%) 45. (0.00001) RY*( 4) H 6 s( 0.04%)p99.99( 99.96%) 46. (0.00156) RY*( 1) N 7 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 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 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 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 0.1931 0.0000 0.0000 0.0000 0.0000 0.0051 0.0342 0.0000 0.0000 0.0000 0.0090 0.4328 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.10%)d 0.72( 41.90%) 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( 99.88%)p 0.00( 0.12%)d 0.00( 0.00%) 53. (0.00001) RY*( 8) N 7 s( 18.32%)p 0.30( 5.47%)d 4.16( 76.21%) 54. (0.00001) RY*( 9) N 7 s( 0.02%)p83.05( 1.77%)d99.99( 98.21%) 55. (0.00000) RY*(10) N 7 s( 0.00%)p 1.00( 41.90%)d 1.39( 58.10%) 56. (0.00156) RY*( 1) N 8 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 0.1130 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 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 -0.0423 -0.0733 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 0.1931 0.0000 0.0000 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3285 -0.2755 -0.0599 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. (0.00002) RY*( 6) N 8 s( 99.88%)p 0.00( 0.11%)d 0.00( 0.01%) 62. (0.00001) RY*( 7) N 8 s( 11.65%)p 0.51( 5.94%)d 7.08( 82.41%) 63. (0.00002) RY*( 8) N 8 s( 6.48%)p 0.09( 0.55%)d14.35( 92.97%) 64. (0.00002) RY*( 9) N 8 s( 0.22%)p 7.83( 1.72%)d99.99( 98.06%) 65. (0.00000) RY*(10) N 8 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 66. (0.00156) RY*( 1) N 9 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 0.1130 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 0.0000 0.0000 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 -0.0423 -0.0733 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 0.1931 0.0000 0.0000 -0.0044 -0.0296 -0.0025 -0.0171 0.0000 0.0000 0.3285 -0.2755 -0.0599 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. (0.00002) RY*( 6) N 9 s( 99.88%)p 0.00( 0.11%)d 0.00( 0.01%) 72. (0.00001) RY*( 7) N 9 s( 11.65%)p 0.51( 5.94%)d 7.08( 82.41%) 73. (0.00002) RY*( 8) N 9 s( 6.48%)p 0.09( 0.55%)d14.35( 92.97%) 74. (0.00002) RY*( 9) N 9 s( 0.22%)p 7.83( 1.72%)d99.99( 98.06%) 75. (0.00000) RY*(10) N 9 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 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 0.0000 0.0000 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3829 -0.1521 -0.1675 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 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0067 -0.0058 -0.0101 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 -0.0476 0.0162 0.0000 0.0000 0.0000 0.0000 -0.5074 0.8602 0.0000 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 0.0000 0.0000 -0.0258 0.1483 -0.0149 0.0856 0.0000 0.0000 0.2762 -0.0532 -0.1533 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 0.0000 0.0000 -0.0288 -0.0091 0.0499 0.0158 0.0000 0.0000 0.4991 0.4322 0.7486 81. (0.00021) RY*( 6) B 10 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 0.0000 0.0000 0.0067 -0.1172 0.0039 -0.0677 0.0000 0.0000 -0.2928 0.0963 0.1396 82. (0.00012) RY*( 7) B 10 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 83. (0.00000) RY*( 8) B 10 s( 24.85%)p 0.53( 13.11%)d 2.50( 62.04%) 84. (0.00001) RY*( 9) B 10 s( 1.64%)p 1.29( 2.11%)d58.82( 96.26%) 85. (0.00000) RY*(10) B 10 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 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 0.0000 0.0000 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3829 -0.1521 -0.1675 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 0.0000 0.0000 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0067 -0.0058 -0.0101 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 0.0476 -0.0161 0.0000 0.0000 0.0000 0.0000 0.4913 0.8695 0.0000 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 0.0000 0.0000 0.0258 -0.1483 -0.0149 0.0856 0.0000 0.0000 -0.2762 -0.0532 -0.1533 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 0.0000 0.0000 0.0288 0.0091 0.0499 0.0158 0.0000 0.0000 -0.4991 0.4322 0.7486 91. (0.00021) RY*( 6) B 11 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 0.0000 0.0000 -0.0067 0.1172 0.0039 -0.0677 0.0000 0.0000 0.2928 0.0963 0.1396 92. (0.00012) RY*( 7) B 11 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 93. (0.00000) RY*( 8) B 11 s( 24.85%)p 0.53( 13.11%)d 2.50( 62.04%) 94. (0.00001) RY*( 9) B 11 s( 1.64%)p 1.29( 2.11%)d58.82( 96.26%) 95. (0.00000) RY*(10) B 11 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 96. (0.00332) RY*( 1) B 12 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 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 0.0000 0.0000 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0135 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 -0.0476 0.0161 0.0000 0.0000 0.0000 0.0000 0.9987 0.0093 0.0000 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 0.0000 0.0000 0.0297 -0.1713 0.0000 0.0000 0.0000 0.1859 0.2608 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 0.0000 0.0000 -0.0577 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 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 0.0000 0.0000 -0.0077 0.1354 0.0000 0.0000 0.0000 -0.1573 -0.2996 102. (0.00012) RY*( 7) B 12 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 103. (0.00000) RY*( 8) B 12 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 104. (0.00001) RY*( 9) B 12 s( 4.40%)p 0.25( 1.12%)d21.46( 94.48%) 105. (0.00000) RY*(10) B 12 s( 22.08%)p 0.64( 14.10%)d 2.89( 63.82%) 106. (0.01234) BD*( 1) H 1 - N 8 ( 71.92%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0256 0.0148 ( 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 0.0000 0.0000 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 -0.0134 0.0007 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 0.0000 -0.0192 ( 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 0.0000 0.0000 0.7899 -0.0269 0.0000 0.0000 0.0000 -0.0033 -0.0253 108. (0.01234) BD*( 1) H 3 - N 9 ( 71.92%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 -0.0256 -0.0148 ( 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 0.0000 0.0000 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0134 -0.0007 109. (0.00614) BD*( 1) H 4 - B 11 ( 45.97%) 0.6780* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0166 0.0096 ( 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 0.0000 0.0000 0.6840 -0.0233 -0.3949 0.0134 0.0000 0.0000 0.0204 0.0144 0.0053 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 0.0000 -0.0295 ( 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 0.0000 0.0000 0.8782 0.0131 0.0000 0.0000 0.0000 -0.0042 0.0165 111. (0.00614) BD*( 1) H 6 - B 10 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 0.0166 0.0096 ( 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 0.0000 0.0000 -0.6840 0.0233 -0.3949 0.0134 0.0000 0.0000 -0.0204 0.0144 0.0053 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 0.0000 0.0000 -0.7071 0.0001 0.3379 -0.0159 0.0000 0.0000 0.0057 0.0096 -0.0005 ( 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 0.0000 0.0000 0.7260 0.0213 -0.3933 -0.0538 0.0000 0.0000 0.0360 0.0315 0.0134 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 -1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0046 0.0000 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 -0.9976 0.0315 0.0000 0.0000 0.0000 0.0000 0.0573 -0.0220 0.0000 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 0.0000 0.0000 -0.7071 0.0001 -0.3379 0.0159 0.0000 0.0000 0.0057 -0.0096 0.0005 ( 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 0.0000 0.0000 0.7260 0.0213 0.3933 0.0538 0.0000 0.0000 0.0360 -0.0315 -0.0134 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 0.0000 0.0000 -0.0609 -0.0137 -0.7813 0.0081 0.0000 0.0000 -0.0009 0.0038 -0.0104 ( 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 0.0000 0.0000 0.0224 -0.0359 0.8253 0.0453 0.0000 0.0000 -0.0057 -0.0046 -0.0491 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 0.0000 0.0000 -0.6461 0.0138 -0.4434 -0.0079 0.0000 0.0000 0.0067 -0.0087 0.0019 ( 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 0.0000 0.0000 0.7036 0.0572 0.4321 -0.0085 0.0000 0.0000 0.0417 -0.0266 -0.0049 117. (0.17643) 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 -1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0042 -0.0019 0.0000 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 -0.9976 0.0315 0.0000 0.0000 0.0000 0.0000 -0.0477 -0.0386 0.0000 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 0.0000 0.0000 0.0609 0.0137 -0.7813 0.0081 0.0000 0.0000 0.0009 0.0038 -0.0104 ( 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 0.0000 0.0000 -0.0224 0.0359 0.8253 0.0453 0.0000 0.0000 0.0057 -0.0046 -0.0491 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 -1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0037 -0.0027 0.0000 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 -0.9976 0.0315 0.0000 0.0000 0.0000 0.0000 -0.0096 0.0606 0.0000 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 0.0000 0.0000 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 -0.0087 0.0019 ( 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 0.0000 0.0000 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 -0.0266 -0.0049 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 10 118.6 90.0 114.5 90.0 4.1 59.1 270.0 2.3 8. BD ( 2) N 7 - B 10 118.6 90.0 90.0 0.0 90.0 90.0 0.0 90.0 9. BD ( 1) N 7 - B 11 118.6 270.0 114.5 270.0 4.1 59.1 90.0 2.3 10. BD ( 1) N 8 - B 10 1.4 90.0 5.5 90.0 4.1 179.1 90.0 2.3 11. BD ( 1) N 8 - B 12 121.4 270.0 125.5 270.0 4.1 60.9 90.0 2.3 12. BD ( 2) N 8 - B 12 121.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 13. BD ( 1) N 9 - B 11 1.4 270.0 5.5 270.0 4.1 179.1 270.0 2.3 14. BD ( 2) N 9 - B 11 1.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 15. BD ( 1) N 9 - B 12 121.4 90.0 125.5 90.0 4.1 60.9 270.0 2.3 113. BD*( 2) N 7 - B 10 118.6 90.0 90.0 0.0 90.0 90.0 0.0 90.0 117. BD*( 2) N 8 - B 12 121.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 119. BD*( 2) N 9 - B 11 1.4 270.0 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 - N 8 / 76. RY*( 1) B 10 0.90 1.53 0.033 1. BD ( 1) H 1 - N 8 / 96. RY*( 1) B 12 0.90 1.53 0.033 1. BD ( 1) H 1 - N 8 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 1. BD ( 1) H 1 - N 8 /115. BD*( 1) N 8 - B 10 1.12 1.12 0.032 1. BD ( 1) H 1 - N 8 /116. BD*( 1) N 8 - B 12 1.12 1.12 0.032 1. BD ( 1) H 1 - N 8 /120. BD*( 1) N 9 - B 12 1.83 1.12 0.040 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 9 / 86. RY*( 1) B 11 0.90 1.53 0.033 3. BD ( 1) H 3 - N 9 / 96. RY*( 1) B 12 0.90 1.53 0.033 3. BD ( 1) H 3 - N 9 /114. BD*( 1) N 7 - B 11 1.83 1.12 0.040 3. BD ( 1) H 3 - N 9 /116. BD*( 1) N 8 - B 12 1.83 1.12 0.040 3. BD ( 1) H 3 - N 9 /118. BD*( 1) N 9 - B 11 1.12 1.12 0.032 3. BD ( 1) H 3 - N 9 /120. BD*( 1) N 9 - B 12 1.12 1.12 0.032 4. BD ( 1) H 4 - B 11 / 46. RY*( 1) N 7 0.70 1.88 0.032 4. BD ( 1) H 4 - B 11 / 66. RY*( 1) N 9 0.70 1.88 0.032 4. BD ( 1) H 4 - B 11 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 4. BD ( 1) H 4 - B 11 /120. BD*( 1) N 9 - 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 10 / 46. RY*( 1) N 7 0.70 1.88 0.032 6. BD ( 1) H 6 - B 10 / 56. RY*( 1) N 8 0.70 1.88 0.032 6. BD ( 1) H 6 - B 10 /114. BD*( 1) N 7 - B 11 3.38 0.91 0.050 6. BD ( 1) H 6 - B 10 /116. BD*( 1) N 8 - 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 /106. BD*( 1) H 1 - N 8 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /109. BD*( 1) H 4 - B 11 1.52 1.20 0.038 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 /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 /108. BD*( 1) H 3 - N 9 1.89 1.18 0.042 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 /111. BD*( 1) H 6 - B 10 1.52 1.20 0.038 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 /106. BD*( 1) H 1 - N 8 1.64 1.18 0.039 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 /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 8 1.64 1.18 0.039 11. BD ( 1) N 8 - B 12 /108. BD*( 1) H 3 - N 9 1.89 1.18 0.042 11. BD ( 1) N 8 - B 12 /111. BD*( 1) H 6 - 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 / 23. RY*( 2) H 1 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 /107. BD*( 1) H 2 - B 12 1.52 1.20 0.038 13. BD ( 1) N 9 - B 11 /108. BD*( 1) H 3 - N 9 1.64 1.18 0.039 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 / 31. RY*( 2) H 3 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 8 1.89 1.18 0.042 15. BD ( 1) N 9 - B 12 /108. BD*( 1) H 3 - N 9 1.64 1.18 0.039 15. BD ( 1) N 9 - B 12 /109. BD*( 1) H 4 - 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 /106. BD*( 1) H 1 - 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 /108. BD*( 1) H 3 - 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 8 0.94 7.14 0.074 21. CR ( 1) B 12 /108. BD*( 1) H 3 - N 9 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 8 1.98495 -0.61481 112(v),120(v),115(g),116(g) 76(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 9 1.98495 -0.61481 114(v),116(v),118(g),120(g) 86(v),96(v) 4. BD ( 1) H 4 - B 11 1.98670 -0.40394 112(v),120(v),46(v),66(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 10 1.98670 -0.40394 114(v),116(v),46(v),56(v) 7. BD ( 1) N 7 - B 10 1.98438 -0.68871 114(g),106(v),110(g),109(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),108(v),110(g),111(v) 77(v),115(v) 10. BD ( 1) N 8 - B 10 1.98438 -0.68871 116(g),110(v),106(g),107(v) 97(v),120(v) 11. BD ( 1) N 8 - B 12 1.98438 -0.68871 115(g),108(v),106(g),111(v) 77(v),112(v) 12. BD ( 2) N 8 - B 12 1.82090 -0.27139 113(v),82(v),78(v),23(v) 117(g) 13. BD ( 1) N 9 - B 11 1.98438 -0.68871 120(g),110(v),108(g),107(v) 97(v),116(v) 14. BD ( 2) N 9 - B 11 1.82089 -0.27139 117(v),102(v),98(v),31(v) 119(g) 15. BD ( 1) N 9 - B 12 1.98438 -0.68871 118(g),106(v),108(g),109(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),106(v),110(v) 20. CR ( 1) B 11 1.99917 -6.65247 112(v),120(v),108(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 0.73511 27. RY*( 2) H 2 0.00001 2.22599 28. RY*( 3) H 2 0.00001 2.39949 29. RY*( 4) H 2 0.00001 2.96291 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 2.22599 36. RY*( 3) H 4 0.00001 2.82214 37. RY*( 4) H 4 0.00001 2.54026 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 2.22599 44. RY*( 3) H 6 0.00001 2.82214 45. RY*( 4) H 6 0.00001 2.54026 46. RY*( 1) N 7 0.00156 1.47217 47. RY*( 2) N 7 0.00095 1.19036 48. RY*( 3) N 7 0.00010 2.12743 49. RY*( 4) N 7 0.00009 1.25278 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 3.40402 53. RY*( 8) N 7 0.00001 2.34414 54. RY*( 9) N 7 0.00001 2.40549 55. RY*( 10) N 7 0.00000 1.51119 56. RY*( 1) N 8 0.00156 1.47217 57. RY*( 2) N 8 0.00095 1.19036 58. RY*( 3) N 8 0.00010 2.12747 59. RY*( 4) N 8 0.00009 1.25283 60. RY*( 5) N 8 0.00004 1.98326 61. RY*( 6) N 8 0.00002 3.41027 62. RY*( 7) N 8 0.00001 2.47995 63. RY*( 8) N 8 0.00002 2.28890 64. RY*( 9) N 8 0.00002 2.47943 65. RY*( 10) N 8 0.00000 1.51113 66. RY*( 1) N 9 0.00156 1.47217 67. RY*( 2) N 9 0.00095 1.19036 68. RY*( 3) N 9 0.00010 2.12747 69. RY*( 4) N 9 0.00009 1.25283 70. RY*( 5) N 9 0.00004 1.98326 71. RY*( 6) N 9 0.00002 3.41027 72. RY*( 7) N 9 0.00001 2.47995 73. RY*( 8) N 9 0.00002 2.28890 74. RY*( 9) N 9 0.00002 2.47943 75. RY*( 10) N 9 0.00000 1.51113 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 1.57570 79. RY*( 4) B 10 0.00072 0.92293 80. RY*( 5) B 10 0.00042 2.00894 81. RY*( 6) B 10 0.00021 2.78016 82. RY*( 7) B 10 0.00012 0.81078 83. RY*( 8) B 10 0.00000 2.20871 84. RY*( 9) B 10 0.00001 1.84923 85. RY*( 10) B 10 0.00000 1.14384 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 0.92293 90. RY*( 5) B 11 0.00042 2.00894 91. RY*( 6) B 11 0.00021 2.78016 92. RY*( 7) B 11 0.00012 0.81077 93. RY*( 8) B 11 0.00000 2.20871 94. RY*( 9) B 11 0.00001 1.84923 95. RY*( 10) B 11 0.00000 1.14384 96. RY*( 1) B 12 0.00332 0.91846 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 0.92288 100. RY*( 5) B 12 0.00042 2.00894 101. RY*( 6) B 12 0.00021 2.78021 102. RY*( 7) B 12 0.00012 0.81075 103. RY*( 8) B 12 0.00000 1.14385 104. RY*( 9) B 12 0.00001 2.01641 105. RY*( 10) B 12 0.00000 2.04151 106. BD*( 1) H 1 - N 8 0.01234 0.49138 107. BD*( 1) H 2 - B 12 0.00614 0.50974 108. BD*( 1) H 3 - N 9 0.01234 0.49138 109. BD*( 1) H 4 - B 11 0.00614 0.50974 110. BD*( 1) H 5 - N 7 0.01234 0.49138 111. BD*( 1) H 6 - B 10 0.00614 0.50974 112. BD*( 1) N 7 - B 10 0.01539 0.50519 113. BD*( 2) N 7 - B 10 0.17642 0.06321 119(v),117(v),82(g),78(g) 114. BD*( 1) N 7 - B 11 0.01539 0.50519 115. BD*( 1) N 8 - B 10 0.01539 0.50519 116. BD*( 1) N 8 - B 12 0.01539 0.50519 117. BD*( 2) N 8 - B 12 0.17643 0.06321 119(v),113(v),102(g),98(g) 118. BD*( 1) N 9 - B 11 0.01539 0.50519 119. BD*( 2) N 9 - B 11 0.17642 0.06321 113(v),117(v),92(g),88(g) 120. BD*( 1) N 9 - B 12 0.01539 0.50519 ------------------------------- 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 --- -0.0010 -0.0010 -0.0010 3.5555 4.4272 6.8943 Low frequencies --- 289.7109 289.7845 404.4187 Diagonal vibrational polarizability: 14.1117602 7.3605722 7.3606420 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 -- 289.7109 289.7845 404.4186 Red. masses -- 2.9243 2.9243 1.9250 Frc consts -- 0.1446 0.1447 0.1855 IR Inten -- 0.0000 0.0000 23.5245 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 0.00 0.00 -0.13 0.00 0.00 0.16 0.00 0.00 2 1 0.00 0.00 0.00 0.70 0.00 0.00 0.53 0.00 0.00 3 1 -0.23 0.00 0.00 -0.13 0.00 0.00 0.16 0.00 0.00 4 1 0.60 0.00 0.00 -0.35 0.00 0.00 0.53 0.00 0.00 5 1 0.00 0.00 0.00 0.27 0.00 0.00 0.16 0.00 0.00 6 1 -0.60 0.00 0.00 -0.35 0.00 0.00 0.53 0.00 0.00 7 7 0.00 0.00 0.00 0.24 0.00 0.00 -0.13 0.00 0.00 8 7 0.21 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 9 7 -0.21 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 10 5 -0.20 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 11 5 0.20 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 12 5 0.00 0.00 0.00 0.23 0.00 0.00 0.10 0.00 0.00 4 5 6 A1 B2 A2 Frequencies -- 525.0610 525.0661 710.4200 Red. masses -- 6.4515 6.4515 1.1572 Frc consts -- 1.0479 1.0479 0.3441 IR Inten -- 0.6344 0.6337 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.08 0.22 0.00 0.32 -0.08 -0.69 0.00 0.00 2 1 0.00 0.00 -0.36 0.00 -0.25 0.00 0.00 0.00 0.00 3 1 0.00 0.08 0.22 0.00 0.32 0.08 0.69 0.00 0.00 4 1 0.00 0.04 -0.28 0.00 -0.33 0.04 0.12 0.00 0.00 5 1 0.00 0.00 0.36 0.00 0.18 0.00 0.00 0.00 0.00 6 1 0.00 -0.04 -0.28 0.00 -0.33 -0.04 -0.12 0.00 0.00 7 7 0.00 0.00 0.37 0.00 -0.18 0.00 0.00 0.00 0.00 8 7 0.00 -0.24 -0.04 0.00 0.23 -0.24 0.06 0.00 0.00 9 7 0.00 0.24 -0.04 0.00 0.23 0.24 -0.06 0.00 0.00 10 5 0.00 -0.21 0.01 0.00 -0.24 -0.21 0.05 0.00 0.00 11 5 0.00 0.21 0.01 0.00 -0.24 0.21 -0.05 0.00 0.00 12 5 0.00 0.00 -0.36 0.00 0.13 0.00 0.00 0.00 0.00 7 8 9 B1 B1 A1 Frequencies -- 710.5143 732.5739 864.4454 Red. masses -- 1.1572 1.2623 7.4065 Frc consts -- 0.3442 0.3991 3.2609 IR Inten -- 0.0008 59.8130 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.40 0.00 0.00 0.56 0.00 0.00 0.00 0.36 -0.21 2 1 -0.13 0.00 0.00 0.08 0.00 0.00 0.00 0.00 -0.02 3 1 -0.40 0.00 0.00 0.56 0.00 0.00 0.00 -0.36 -0.21 4 1 0.07 0.00 0.00 0.08 0.00 0.00 0.00 -0.02 0.01 5 1 0.80 0.00 0.00 0.57 0.00 0.00 0.00 0.00 0.41 6 1 0.07 0.00 0.00 0.08 0.00 0.00 0.00 0.02 0.01 7 7 -0.07 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.41 8 7 0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.35 -0.20 9 7 0.04 0.00 0.00 0.02 0.00 0.00 0.00 -0.35 -0.20 10 5 -0.03 0.00 0.00 -0.09 0.00 0.00 0.00 0.01 0.00 11 5 -0.03 0.00 0.00 -0.09 0.00 0.00 0.00 -0.01 0.00 12 5 0.05 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 10 11 12 B1 A2 B1 Frequencies -- 927.5549 927.5709 936.9625 Red. masses -- 1.4801 1.4801 1.4555 Frc consts -- 0.7503 0.7503 0.7528 IR Inten -- 0.0003 0.0000 236.2374 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.00 0.00 -0.16 0.00 0.00 -0.28 0.00 0.00 2 1 0.78 0.00 0.00 0.00 0.00 0.00 0.49 0.00 0.00 3 1 -0.09 0.00 0.00 0.16 0.00 0.00 -0.28 0.00 0.00 4 1 -0.39 0.00 0.00 -0.67 0.00 0.00 0.49 0.00 0.00 5 1 0.18 0.00 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 6 1 -0.39 0.00 0.00 0.67 0.00 0.00 0.49 0.00 0.00 7 7 -0.05 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 8 7 0.03 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 9 7 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 10 5 0.08 0.00 0.00 -0.14 0.00 0.00 -0.10 0.00 0.00 11 5 0.08 0.00 0.00 0.14 0.00 0.00 -0.10 0.00 0.00 12 5 -0.17 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 13 14 15 A1 B2 A1 Frequencies -- 944.4984 944.5222 944.9358 Red. masses -- 1.6466 1.6462 5.7203 Frc consts -- 0.8654 0.8653 3.0093 IR Inten -- 0.0039 0.0040 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.18 0.22 0.00 0.01 0.18 0.00 -0.01 0.00 2 1 0.00 0.00 -0.13 0.00 0.70 0.00 0.00 0.00 0.42 3 1 0.00 -0.18 0.22 0.00 0.01 -0.18 0.00 0.01 0.00 4 1 0.00 0.37 0.49 0.00 0.07 0.36 0.00 0.35 -0.22 5 1 0.00 0.00 -0.10 0.00 0.32 0.00 0.00 0.00 -0.01 6 1 0.00 -0.37 0.49 0.00 0.07 -0.36 0.00 -0.35 -0.22 7 7 0.00 0.00 -0.09 0.00 0.05 0.00 0.00 0.00 0.01 8 7 0.00 0.06 0.01 0.00 -0.05 0.06 0.00 0.01 0.00 9 7 0.00 -0.06 0.01 0.00 -0.05 -0.06 0.00 -0.01 0.00 10 5 0.00 -0.11 0.05 0.00 -0.07 -0.10 0.00 -0.34 -0.20 11 5 0.00 0.11 0.05 0.00 -0.07 0.10 0.00 0.34 -0.20 12 5 0.00 0.00 -0.13 0.00 0.11 0.00 0.00 0.00 0.40 16 17 18 B2 A1 B2 Frequencies -- 1051.8715 1080.6781 1080.7033 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 -0.15 -0.26 0.00 0.28 0.45 0.00 0.13 0.28 2 1 0.00 0.49 0.00 0.00 0.00 -0.05 0.00 -0.52 0.00 3 1 0.00 -0.15 0.26 0.00 -0.28 0.45 0.00 0.13 -0.28 4 1 0.00 -0.25 -0.43 0.00 -0.20 -0.40 0.00 -0.17 -0.20 5 1 0.00 0.30 0.00 0.00 0.00 -0.04 0.00 0.62 0.00 6 1 0.00 -0.25 0.43 0.00 0.20 -0.40 0.00 -0.17 0.20 7 7 0.00 0.02 0.00 0.00 0.00 -0.04 0.00 0.10 0.00 8 7 0.00 -0.01 -0.02 0.00 0.06 0.06 0.00 0.00 0.06 9 7 0.00 -0.01 0.02 0.00 -0.06 0.06 0.00 0.00 -0.06 10 5 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.05 -0.01 11 5 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 -0.05 0.01 12 5 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.02 0.00 19 20 21 B2 B2 A1 Frequencies -- 1245.2823 1314.1295 1400.1247 Red. masses -- 4.3240 1.4703 1.9480 Frc consts -- 3.9507 1.4960 2.2499 IR Inten -- 0.0000 0.0000 10.9561 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.19 0.33 0.00 -0.26 -0.44 0.00 -0.23 -0.48 2 1 0.00 0.28 0.00 0.00 -0.24 0.00 0.00 0.00 -0.10 3 1 0.00 0.19 -0.33 0.00 -0.26 0.44 0.00 0.23 -0.48 4 1 0.00 -0.14 -0.25 0.00 0.12 0.21 0.00 -0.16 -0.38 5 1 0.00 -0.38 0.00 0.00 0.51 0.00 0.00 0.00 -0.09 6 1 0.00 -0.14 0.25 0.00 0.12 -0.21 0.00 0.16 -0.38 7 7 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 0.00 -0.08 8 7 0.00 0.07 0.13 0.00 0.05 0.09 0.00 0.07 0.03 9 7 0.00 0.07 -0.13 0.00 0.05 -0.09 0.00 -0.07 0.03 10 5 0.00 0.14 -0.25 0.00 0.01 -0.01 0.00 -0.12 0.13 11 5 0.00 0.14 0.25 0.00 0.01 0.01 0.00 0.12 0.13 12 5 0.00 -0.29 0.00 0.00 -0.01 0.00 0.00 0.00 -0.08 22 23 24 B2 A1 B2 Frequencies -- 1400.1625 1492.2309 1492.2418 Red. masses -- 1.9482 4.2288 4.2275 Frc consts -- 2.2503 5.5480 5.5464 IR Inten -- 10.9883 493.9195 493.8951 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.22 0.23 0.00 -0.30 -0.43 0.00 -0.08 -0.30 2 1 0.00 0.47 0.00 0.00 0.00 -0.20 0.00 0.25 0.00 3 1 0.00 0.22 -0.23 0.00 0.30 -0.43 0.00 -0.08 0.30 4 1 0.00 0.19 0.16 0.00 0.19 0.14 0.00 -0.09 0.19 5 1 0.00 0.61 0.00 0.00 0.00 0.09 0.00 -0.61 0.00 6 1 0.00 0.19 -0.16 0.00 -0.19 0.14 0.00 -0.09 -0.19 7 7 0.00 -0.07 0.00 0.00 0.00 0.09 0.00 0.28 0.00 8 7 0.00 0.04 -0.07 0.00 0.08 0.24 0.00 0.14 0.08 9 7 0.00 0.04 0.07 0.00 -0.08 0.24 0.00 0.14 -0.08 10 5 0.00 0.01 0.12 0.00 0.04 -0.24 0.00 -0.19 0.04 11 5 0.00 0.01 -0.12 0.00 -0.04 -0.24 0.00 -0.19 -0.04 12 5 0.00 -0.20 0.00 0.00 0.00 -0.17 0.00 -0.26 0.00 25 26 27 A1 B2 A1 Frequencies -- 2641.2312 2641.2558 2651.1573 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5159 4.5159 4.5591 IR Inten -- 283.5584 283.5565 0.0008 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.57 3 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 4 1 0.00 -0.35 0.20 0.00 0.61 -0.35 0.00 0.50 -0.29 5 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 6 1 0.00 0.35 0.20 0.00 0.61 0.35 0.00 -0.50 -0.29 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 0.00 -0.03 -0.02 0.00 -0.06 -0.03 0.00 0.05 0.03 11 5 0.00 0.03 -0.02 0.00 -0.06 0.03 0.00 -0.05 0.03 12 5 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.06 28 29 30 A1 A1 B2 Frequencies -- 3641.5719 3643.3817 3643.4135 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4133 8.4163 8.4165 IR Inten -- 0.0059 39.7051 39.7122 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.49 -0.29 0.00 -0.36 0.21 0.00 0.61 -0.35 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.49 -0.29 0.00 0.36 0.21 0.00 0.61 0.35 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.59 0.00 0.00 0.81 0.00 0.00 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 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.00 8 7 0.00 -0.04 0.02 0.00 0.03 -0.01 0.00 -0.04 0.03 9 7 0.00 0.04 0.02 0.00 -0.03 -0.01 0.00 -0.04 -0.03 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 -- 342.56040 342.56048 685.12088 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): 5.26839 5.26839 2.63419 Zero-point vibrational energy 245817.5 (Joules/Mol) 58.75179 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.83 416.93 581.87 755.44 755.45 (Kelvin) 1022.13 1022.27 1054.01 1243.74 1334.54 1334.57 1348.08 1358.92 1358.96 1359.55 1513.41 1554.85 1554.89 1791.68 1890.74 2014.46 2014.52 2146.98 2147.00 3800.14 3800.17 3814.42 5239.40 5242.01 5242.05 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= -242.590973 Sum of electronic and thermal Energies= -242.585763 Sum of electronic and thermal Enthalpies= -242.584819 Sum of electronic and thermal Free Energies= -242.618444 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.021 20.442 70.770 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 0.371871D-30 -30.429608 -70.066761 Total V=0 0.432218D+13 12.635703 29.094780 Vib (Bot) 0.255327D-42 -42.592903 -98.073785 Vib (Bot) 1 0.660187D+00 -0.180333 -0.415232 Vib (Bot) 2 0.659993D+00 -0.180461 -0.415526 Vib (Bot) 3 0.439292D+00 -0.357246 -0.822590 Vib (Bot) 4 0.305990D+00 -0.514292 -1.184202 Vib (Bot) 5 0.305986D+00 -0.514299 -1.184216 Vib (V=0) 0.296761D+01 0.472407 1.087756 Vib (V=0) 1 0.132816D+01 0.123250 0.283794 Vib (V=0) 2 0.132800D+01 0.123199 0.283677 Vib (V=0) 3 0.116557D+01 0.066537 0.153207 Vib (V=0) 4 0.108620D+01 0.035910 0.082685 Vib (V=0) 5 0.108620D+01 0.035909 0.082683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.507501D+05 4.705437 10.834670 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000026090 0.000015332 0.000000000 2 1 0.000000000 -0.000084464 0.000000000 3 1 0.000026090 0.000015332 0.000000000 4 1 -0.000072679 0.000041901 0.000000000 5 1 0.000000000 -0.000030276 0.000000000 6 1 0.000072679 0.000041901 0.000000000 7 7 0.000000000 0.000003169 0.000000000 8 7 0.000014678 0.000003041 0.000000000 9 7 -0.000014678 0.000003041 0.000000000 10 5 -0.000177433 -0.000102496 0.000000000 11 5 0.000177433 -0.000102496 0.000000000 12 5 0.000000000 0.000196014 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196014 RMS 0.000063861 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 0.04723 0.04724 0.05460 Eigenvalues --- 0.05460 0.08140 0.08140 0.13847 0.16583 Eigenvalues --- 0.16586 0.17009 0.17469 0.22400 0.32882 Eigenvalues --- 0.32883 0.60006 0.60008 0.71563 0.74219 Eigenvalues --- 0.99816 0.99818 1.15135 1.15135 1.15381 Angle between quadratic step and forces= 20.01 degrees. ClnCor: largest displacement from symmetrization is 9.10D-13 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.68D-29 for atom 2. 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 3.95919 -0.00003 0.00000 -0.00008 -0.00008 3.95911 Y1 -2.28584 0.00002 0.00000 0.00007 0.00007 -2.28577 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -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 0.00008 0.00008 -3.95911 Y3 -2.28584 0.00002 0.00000 0.00007 0.00007 -2.28577 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -4.33015 -0.00007 0.00000 -0.00004 -0.00004 -4.33019 Y4 2.50002 0.00004 0.00000 0.00004 0.00004 2.50005 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 -0.00014 -0.00014 4.57154 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 4.33015 0.00007 0.00000 0.00004 0.00004 4.33019 Y6 2.50002 0.00004 0.00000 0.00004 0.00004 2.50005 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 0.00000 0.00000 -0.00006 -0.00006 2.66347 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 2.30669 0.00001 0.00000 -0.00002 -0.00002 2.30667 Y8 -1.33177 0.00000 0.00000 0.00003 0.00003 -1.33174 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -2.30669 -0.00001 0.00000 0.00002 0.00002 -2.30667 Y9 -1.33177 0.00000 0.00000 0.00003 0.00003 -1.33174 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 2.37458 -0.00018 0.00000 -0.00027 -0.00027 2.37431 Y10 1.37097 -0.00010 0.00000 -0.00016 -0.00016 1.37081 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.37458 0.00018 0.00000 0.00027 0.00027 -2.37431 Y11 1.37097 -0.00010 0.00000 -0.00016 -0.00016 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 -2.74193 0.00020 0.00000 0.00031 0.00031 -2.74162 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000311 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-1.065724D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-119|Freq|RB3LYP|6-31G(d,p)|B3H6N3|JG2016|24 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine||borazine freq||0,1|H,2.095114,-1.209614,0.|H, 0.,-2.645902,0.|H,-2.095114,-1.209614,0.|H,-2.291419,1.322951,0.|H,0., 2.419229,0.|H,2.291419,1.322951,0.|N,0.,1.409483,0.|N,1.220648,-0.7047 42,0.|N,-1.220648,-0.704742,0.|B,1.256575,0.725484,0.|B,-1.256575,0.72 5484,0.|B,0.,-1.450968,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-242 .6845996|RMSD=3.999e-009|RMSF=6.386e-005|ZeroPoint=0.0936269|Thermal=0 .0988368|Dipole=0.,0.0000082,0.|DipoleDeriv=0.1409378,0.0237225,0.,0.0 237133,0.1683309,0.,0.,0.,0.257349,-0.1306752,0.,0.,0.,-0.363604,0.,0. ,0.,-0.1248963,0.1409378,-0.0237225,0.,-0.0237133,0.1683309,0.,0.,0.,0 .257349,-0.3053743,0.1008544,0.,0.1008527,-0.1889008,0.,0.,0.,-0.12489 37,0.1820134,0.,0.,0.,0.1272376,0.,0.,0.,0.2573371,-0.3053743,-0.10085 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CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 14:49:25 2018.