Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7420. 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 23-May-2018 ****************************************** %chk=H:\3rd year lab\SSV15_BORAZINE_FREQ_AND_MOS.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------ borazine freq+mo's ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 1.2564 0.72538 0. H 2.29141 1.32295 0. B -1.2564 0.72538 0. H -2.29141 1.32295 0. B 0. -1.45077 0. H 0. -2.6459 0. N 0. 1.40948 0. H 0. 2.41918 0. N 1.22065 -0.70474 0. H 2.09507 -1.20959 0. N -1.22065 -0.70474 0. H -2.09507 -1.20959 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 5 0 1.256401 0.725383 0.000000 2 1 0 2.291412 1.322947 0.000000 3 5 0 -1.256401 0.725383 0.000000 4 1 0 -2.291412 1.322947 0.000000 5 5 0 0.000000 -1.450767 0.000000 6 1 0 0.000000 -2.645895 0.000000 7 7 0 0.000000 1.409481 0.000000 8 1 0 0.000000 2.419177 0.000000 9 7 0 1.220647 -0.704741 0.000000 10 1 0 2.095068 -1.209588 0.000000 11 7 0 -1.220647 -0.704741 0.000000 12 1 0 -2.095068 -1.209588 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195128 0.000000 3 B 2.512802 3.597785 0.000000 4 H 3.597785 4.582824 1.195128 0.000000 5 B 2.512802 3.597785 2.512802 3.597785 0.000000 6 H 3.597785 4.582824 3.597785 4.582824 1.195128 7 N 1.430571 2.293045 1.430571 2.293045 2.860248 8 H 2.108905 2.540136 2.108905 2.540136 3.869944 9 N 1.430571 2.293045 2.860248 4.055376 1.430571 10 H 2.108904 2.540135 3.869943 5.065071 2.108904 11 N 2.860248 4.055376 1.430571 2.293045 1.430571 12 H 3.869943 5.065071 2.108904 2.540135 2.108904 6 7 8 9 10 6 H 0.000000 7 N 4.055376 0.000000 8 H 5.065072 1.009696 0.000000 9 N 2.293046 2.441293 3.353929 0.000000 10 H 2.540135 3.353928 4.190137 1.009694 0.000000 11 N 2.293046 2.441293 3.353929 2.441294 3.353929 12 H 2.540135 3.353928 4.190137 3.353929 4.190136 11 12 11 N 0.000000 12 H 1.009694 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 5 0 0.000000 1.256401 0.725383 2 1 0 0.000000 2.291412 1.322947 3 5 0 0.000000 -1.256401 0.725383 4 1 0 0.000000 -2.291412 1.322947 5 5 0 0.000000 0.000000 -1.450767 6 1 0 0.000000 0.000000 -2.645895 7 7 0 0.000000 0.000000 1.409481 8 1 0 0.000000 0.000000 2.419177 9 7 0 0.000000 1.220647 -0.704741 10 1 0 0.000000 2.095068 -1.209588 11 7 0 0.000000 -1.220647 -0.704741 12 1 0 0.000000 -2.095068 -1.209588 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689476 5.2689458 2.6344733 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 197.7519987538 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (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) = -242.684598292 A.U. after 12 cycles NFock= 12 Conv=0.37D-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=33413415. 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 3.44D+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= 4.70D+00 5.87D-01. 27 vectors produced by pass 2 Test12= 7.70D-15 3.70D-09 XBig12= 6.38D-02 4.04D-02. 27 vectors produced by pass 3 Test12= 7.70D-15 3.70D-09 XBig12= 4.75D-04 3.60D-03. 27 vectors produced by pass 4 Test12= 7.70D-15 3.70D-09 XBig12= 1.37D-06 1.89D-04. 23 vectors produced by pass 5 Test12= 7.70D-15 3.70D-09 XBig12= 1.35D-09 7.21D-06. 5 vectors produced by pass 6 Test12= 7.70D-15 3.70D-09 XBig12= 1.10D-12 1.71D-07. 1 vectors produced by pass 7 Test12= 7.70D-15 3.70D-09 XBig12= 6.69D-16 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) Virtual (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88857 -0.83517 -0.83517 -0.55138 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43406 -0.43406 -0.43202 Alpha occ. eigenvalues -- -0.38643 -0.36135 -0.31991 -0.31990 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08951 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12498 0.16900 0.19642 0.19643 0.24254 Alpha virt. eigenvalues -- 0.27184 0.27184 0.28696 0.34558 0.34561 Alpha virt. eigenvalues -- 0.42107 0.45505 0.45505 0.47907 0.47912 Alpha virt. eigenvalues -- 0.50090 0.55309 0.55311 0.63686 0.67020 Alpha virt. eigenvalues -- 0.76387 0.76393 0.79017 0.79018 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88031 0.88501 0.88908 Alpha virt. eigenvalues -- 0.88909 1.02088 1.07213 1.07213 1.09347 Alpha virt. eigenvalues -- 1.11096 1.12892 1.20966 1.20966 1.24713 Alpha virt. eigenvalues -- 1.24715 1.30850 1.30850 1.31030 1.42169 Alpha virt. eigenvalues -- 1.42171 1.49848 1.66277 1.74479 1.74481 Alpha virt. eigenvalues -- 1.80270 1.80273 1.84804 1.84805 1.91407 Alpha virt. eigenvalues -- 1.93280 1.93281 1.98914 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29927 2.32504 2.33075 2.33076 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35666 2.37699 2.37699 2.44112 Alpha virt. eigenvalues -- 2.47261 2.49607 2.49608 2.59837 2.59837 Alpha virt. eigenvalues -- 2.71129 2.71130 2.73531 2.90042 2.90042 Alpha virt. eigenvalues -- 2.90132 3.11340 3.14803 3.14803 3.15224 Alpha virt. eigenvalues -- 3.44211 3.44211 3.56584 3.62924 3.62924 Alpha virt. eigenvalues -- 4.02051 4.16632 4.16633 4.31310 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74679 1 1 B 1S 0.00000 0.00000 0.00001 0.57424 0.70198 2 2S 0.00011 0.00010 0.00020 0.03283 0.03997 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00033 -0.00001 -0.00018 -0.00139 -0.00105 5 2PZ 0.00028 -0.00028 -0.00022 -0.00080 -0.00054 6 3S -0.00036 -0.00041 -0.00047 -0.00461 -0.00844 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00023 0.00002 0.00001 -0.00490 0.00198 9 3PZ -0.00022 0.00022 0.00009 -0.00283 0.00169 10 4XX -0.00004 -0.00004 -0.00005 -0.00589 -0.00726 11 4YY 0.00021 -0.00002 0.00007 -0.00457 -0.00672 12 4ZZ -0.00003 0.00021 0.00022 -0.00479 -0.00603 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00015 0.00000 -0.00006 0.00021 -0.00025 16 2 H 1S 0.00001 0.00001 0.00001 -0.00061 -0.00052 17 2S 0.00002 0.00000 0.00006 0.00410 -0.00031 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00001 0.00001 0.00001 0.00001 -0.00010 20 3PZ 0.00000 0.00001 0.00001 0.00001 -0.00011 21 3 B 1S 0.00000 0.00000 0.00001 0.57424 -0.70198 22 2S 0.00011 -0.00010 0.00020 0.03283 -0.03997 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00033 -0.00001 0.00018 0.00139 -0.00105 25 2PZ 0.00028 0.00028 -0.00022 -0.00080 0.00054 26 3S -0.00036 0.00041 -0.00047 -0.00461 0.00844 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY -0.00023 0.00002 -0.00001 0.00490 0.00198 29 3PZ -0.00022 -0.00022 0.00009 -0.00283 -0.00169 30 4XX -0.00004 0.00004 -0.00005 -0.00589 0.00726 31 4YY 0.00021 0.00002 0.00007 -0.00457 0.00672 32 4ZZ -0.00003 -0.00021 0.00022 -0.00479 0.00603 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00015 0.00000 0.00006 -0.00021 -0.00025 36 4 H 1S 0.00001 -0.00001 0.00001 -0.00061 0.00052 37 2S 0.00002 0.00000 0.00006 0.00410 0.00031 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY -0.00001 0.00001 -0.00001 -0.00001 -0.00010 40 3PZ 0.00000 -0.00001 0.00001 0.00001 0.00011 41 5 B 1S 0.00000 0.00000 0.00001 0.57129 0.00000 42 2S -0.00006 0.00000 0.00024 0.03266 0.00000 43 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00048 0.00000 0.00000 -0.00011 45 2PZ -0.00009 0.00000 0.00032 0.00160 0.00000 46 3S 0.00033 0.00000 -0.00064 -0.00457 0.00000 47 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PY 0.00000 -0.00036 0.00000 0.00000 -0.00094 49 3PZ 0.00013 0.00000 -0.00011 0.00567 0.00000 50 4XX 0.00003 0.00000 -0.00007 -0.00586 0.00000 51 4YY -0.00011 0.00000 0.00029 -0.00487 0.00000 52 4ZZ -0.00003 0.00000 0.00008 -0.00444 0.00000 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00023 0.00000 0.00000 0.00044 56 6 H 1S 0.00000 0.00000 0.00001 -0.00061 0.00000 57 2S 0.00001 0.00000 0.00006 0.00411 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 -0.00001 0.00000 0.00000 0.00009 60 3PZ 0.00001 0.00000 -0.00002 -0.00002 0.00000 61 7 N 1S 0.92394 0.00000 0.36272 -0.00007 0.00000 62 2S 0.03240 0.00000 0.01280 0.00097 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00027 65 2PZ 0.00043 0.00000 0.00015 -0.00038 0.00000 66 3S 0.00416 0.00000 0.00151 -0.00857 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 -0.00003 0.00000 0.00000 -0.00318 69 3PZ -0.00008 0.00000 0.00013 0.00493 0.00000 70 4XX -0.00789 0.00000 -0.00306 0.00066 0.00000 71 4YY -0.00805 0.00000 -0.00318 0.00042 0.00000 72 4ZZ -0.00778 0.00000 -0.00314 0.00006 0.00000 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 0.00000 0.00003 0.00000 0.00000 -0.00035 76 8 H 1S 0.00020 0.00000 0.00010 -0.00023 0.00000 77 2S -0.00038 0.00000 -0.00024 0.00026 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 -0.00001 0.00000 0.00000 0.00056 80 3PZ 0.00010 0.00000 0.00001 -0.00024 0.00000 81 9 N 1S -0.25648 0.70187 0.65333 -0.00007 -0.00025 82 2S -0.00897 0.02460 0.02298 0.00098 -0.00013 83 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PY -0.00011 0.00028 0.00025 -0.00033 -0.00003 85 2PZ 0.00006 -0.00016 -0.00014 0.00019 0.00017 86 3S -0.00120 0.00318 0.00283 -0.00857 0.00102 87 3PX 0.00000 0.00000 0.00000 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3S -0.00109 0.00000 -0.00396 0.00000 -0.00001 107 3PX 0.00000 -0.00674 0.00000 0.00000 0.00000 108 3PY -0.00396 0.00000 -0.00414 0.00000 -0.00004 109 3PZ 0.00000 0.00000 0.00000 0.00207 0.00000 110 4XX -0.00001 0.00000 -0.00004 0.00000 0.00000 111 4YY 0.00031 0.00000 0.00055 0.00000 0.00000 112 4ZZ -0.00005 0.00000 -0.00009 0.00000 0.00000 113 4XY 0.00000 0.00012 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 116 12 H 1S 0.00004 0.00000 0.00010 0.00001 0.00000 117 2S 0.00057 0.00000 0.00127 0.00006 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4YY 0.00058 92 4ZZ -0.00001 0.00049 93 4XY 0.00000 0.00000 0.00007 94 4XZ 0.00000 0.00000 0.00000 0.00010 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 96 10 H 1S 0.00190 -0.00076 0.00000 0.00000 0.00213 97 2S 0.00168 -0.00051 0.00000 0.00000 0.00029 98 3PX 0.00000 0.00000 -0.00002 -0.00001 0.00000 99 3PY 0.00001 -0.00007 0.00000 0.00000 0.00005 100 3PZ -0.00003 0.00000 0.00000 0.00000 -0.00001 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00005 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00031 -0.00005 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00012 0.00000 0.00000 108 3PY 0.00055 -0.00009 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00002 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.21647 97 2S 0.07938 0.07782 98 3PX 0.00000 0.00000 0.00058 99 3PY 0.00000 0.00000 0.00000 0.00093 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00068 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00004 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00017 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 3S 0.00004 0.00057 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00010 0.00127 0.00000 0.00000 0.00000 109 3PZ 0.00001 0.00006 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 N 1S 2.06025 102 2S -0.02568 0.38288 103 2PX 0.00000 0.00000 0.57228 104 2PY 0.00000 0.00000 0.00000 0.50631 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.53802 106 3S -0.03114 0.30352 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.22454 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.11306 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.11646 110 4XX -0.00055 -0.00793 0.00000 0.00000 0.00000 111 4YY -0.00074 -0.00332 0.00000 0.00000 0.00000 112 4ZZ -0.00076 -0.00306 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00193 0.02939 0.00000 0.07212 0.02404 117 2S -0.00033 0.00214 0.00000 0.02807 0.00936 118 3PX 0.00000 0.00000 0.00275 0.00000 0.00000 119 3PY -0.00034 0.00403 0.00000 0.00110 0.00293 120 3PZ -0.00011 0.00134 0.00000 0.00293 0.00018 106 107 108 109 110 106 3S 0.41239 107 3PX 0.00000 0.32851 108 3PY 0.00000 0.00000 0.09577 109 3PZ 0.00000 0.00000 0.00000 0.09664 110 4XX -0.00826 0.00000 0.00000 0.00000 0.00060 111 4YY -0.00317 0.00000 0.00000 0.00000 0.00005 112 4ZZ -0.00348 0.00000 0.00000 0.00000 0.00010 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.04688 0.00000 0.05340 0.01780 -0.00103 117 2S 0.00345 0.00000 0.03410 0.01137 -0.00096 118 3PX 0.00000 0.00334 0.00000 0.00000 0.00000 119 3PY 0.00268 0.00000 -0.00001 0.00071 -0.00007 120 3PZ 0.00089 0.00000 0.00071 0.00066 -0.00002 111 112 113 114 115 111 4YY 0.00058 112 4ZZ -0.00001 0.00049 113 4XY 0.00000 0.00000 0.00007 114 4XZ 0.00000 0.00000 0.00000 0.00010 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 116 12 H 1S 0.00190 -0.00076 0.00000 0.00000 0.00213 117 2S 0.00168 -0.00051 0.00000 0.00000 0.00029 118 3PX 0.00000 0.00000 -0.00002 -0.00001 0.00000 119 3PY 0.00001 -0.00007 0.00000 0.00000 0.00005 120 3PZ -0.00003 0.00000 0.00000 0.00000 -0.00001 116 117 118 119 120 116 12 H 1S 0.21647 117 2S 0.07938 0.07782 118 3PX 0.00000 0.00000 0.00058 119 3PY 0.00000 0.00000 0.00000 0.00093 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00068 Gross orbital populations: 1 1 1 B 1S 1.99177 2 2S 0.54677 3 2PX 0.25166 4 2PY 0.63445 5 2PZ 0.61137 6 3S 0.24548 7 3PX 0.16724 8 3PY 0.09922 9 3PZ 0.05925 10 4XX -0.02133 11 4YY 0.02597 12 4ZZ 0.02927 13 4XY 0.00820 14 4XZ 0.01361 15 4YZ 0.02979 16 2 H 1S 0.52870 17 2S 0.55201 18 3PX 0.00052 19 3PY 0.00395 20 3PZ 0.00160 21 3 B 1S 1.99177 22 2S 0.54677 23 2PX 0.25166 24 2PY 0.63445 25 2PZ 0.61137 26 3S 0.24548 27 3PX 0.16724 28 3PY 0.09922 29 3PZ 0.05925 30 4XX -0.02133 31 4YY 0.02597 32 4ZZ 0.02927 33 4XY 0.00820 34 4XZ 0.01361 35 4YZ 0.02979 36 4 H 1S 0.52870 37 2S 0.55201 38 3PX 0.00052 39 3PY 0.00395 40 3PZ 0.00160 41 5 B 1S 1.99177 42 2S 0.54676 43 2PX 0.25164 44 2PY 0.59982 45 2PZ 0.64599 46 3S 0.24554 47 3PX 0.16730 48 3PY 0.03930 49 3PZ 0.11921 50 4XX -0.02133 51 4YY 0.02929 52 4ZZ 0.02267 53 4XY 0.01632 54 4XZ 0.00549 55 4YZ 0.03307 56 6 H 1S 0.52870 57 2S 0.55199 58 3PX 0.00052 59 3PY 0.00042 60 3PZ 0.00513 61 7 N 1S 1.99164 62 2S 0.77182 63 2PX 0.86381 64 2PY 0.88750 65 2PZ 0.80680 66 3S 0.79848 67 3PX 0.68625 68 3PY 0.33526 69 3PZ 0.34994 70 4XX -0.01870 71 4YY -0.00295 72 4ZZ -0.00371 73 4XY 0.00113 74 4XZ 0.00056 75 4YZ 0.00303 76 8 H 1S 0.52088 77 2S 0.20143 78 3PX 0.00700 79 3PY 0.00600 80 3PZ 0.01428 81 9 N 1S 1.99164 82 2S 0.77181 83 2PX 0.86381 84 2PY 0.82697 85 2PZ 0.86732 86 3S 0.79851 87 3PX 0.68625 88 3PY 0.34627 89 3PZ 0.33895 90 4XX -0.01870 91 4YY -0.00543 92 4ZZ -0.00505 93 4XY 0.00070 94 4XZ 0.00099 95 4YZ 0.00683 96 10 H 1S 0.52088 97 2S 0.20143 98 3PX 0.00700 99 3PY 0.01221 100 3PZ 0.00807 101 11 N 1S 1.99164 102 2S 0.77181 103 2PX 0.86381 104 2PY 0.82697 105 2PZ 0.86732 106 3S 0.79851 107 3PX 0.68625 108 3PY 0.34627 109 3PZ 0.33895 110 4XX -0.01870 111 4YY -0.00543 112 4ZZ -0.00505 113 4XY 0.00070 114 4XZ 0.00099 115 4YZ 0.00683 116 12 H 1S 0.52088 117 2S 0.20143 118 3PX 0.00700 119 3PY 0.01221 120 3PZ 0.00807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.477727 0.383117 -0.009014 0.002909 -0.009006 0.002908 2 H 0.383117 0.779647 0.002909 -0.000098 0.002909 -0.000098 3 B -0.009014 0.002909 3.477727 0.383117 -0.009006 0.002908 4 H 0.002909 -0.000098 0.383117 0.779647 0.002909 -0.000098 5 B -0.009006 0.002909 -0.009006 0.002909 3.477820 0.383127 6 H 0.002908 -0.000098 0.002908 -0.000098 0.383127 0.779623 7 N 0.460208 -0.037332 0.460208 -0.037332 -0.017052 -0.000061 8 H -0.030048 -0.003445 -0.030048 -0.003445 0.000832 0.000008 9 N 0.460182 -0.037333 -0.017042 -0.000061 0.460209 -0.037333 10 H -0.030042 -0.003445 0.000832 0.000008 -0.030048 -0.003446 11 N -0.017042 -0.000061 0.460182 -0.037333 0.460209 -0.037333 12 H 0.000832 0.000008 -0.030042 -0.003445 -0.030048 -0.003446 7 8 9 10 11 12 1 B 0.460208 -0.030048 0.460182 -0.030042 -0.017042 0.000832 2 H -0.037332 -0.003445 -0.037333 -0.003445 -0.000061 0.000008 3 B 0.460208 -0.030048 -0.017042 0.000832 0.460182 -0.030042 4 H -0.037332 -0.003445 -0.000061 0.000008 -0.037333 -0.003445 5 B -0.017052 0.000832 0.460209 -0.030048 0.460209 -0.030048 6 H -0.000061 0.000008 -0.037333 -0.003446 -0.037333 -0.003446 7 N 6.334757 0.356218 -0.026625 0.002241 -0.026625 0.002241 8 H 0.356218 0.455247 0.002241 -0.000107 0.002241 -0.000107 9 N -0.026625 0.002241 6.334818 0.356224 -0.026640 0.002242 10 H 0.002241 -0.000107 0.356224 0.455239 0.002242 -0.000107 11 N -0.026625 0.002241 -0.026640 0.002242 6.334818 0.356224 12 H 0.002241 -0.000107 0.002242 -0.000107 0.356224 0.455239 Mulliken charges: 1 1 B 0.307270 2 H -0.086777 3 B 0.307270 4 H -0.086777 5 B 0.307144 6 H -0.086758 7 N -0.470846 8 H 0.250413 9 N -0.470880 10 H 0.250410 11 N -0.470880 12 H 0.250410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220494 3 B 0.220494 5 B 0.220386 7 N -0.220433 9 N -0.220470 11 N -0.220470 APT charges: 1 1 B 0.837987 2 H -0.206482 3 B 0.837987 4 H -0.206482 5 B 0.838084 6 H -0.206428 7 N -0.820561 8 H 0.189000 9 N -0.820497 10 H 0.188943 11 N -0.820497 12 H 0.188943 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.631506 3 B 0.631506 5 B 0.631656 7 N -0.631561 9 N -0.631553 11 N -0.631553 Electronic spatial extent (au): = 476.2336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8211 YY= -33.2458 ZZ= -33.2462 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3834 YY= 1.1919 ZZ= 1.1915 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 14.3999 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0004 XZZ= 0.0000 YZZ= 0.0000 YYZ= -14.3996 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.6047 YYYY= -303.8657 ZZZZ= -303.8666 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.7524 XXZZ= -61.7534 YYZZ= -101.2892 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977519987538D+02 E-N=-9.595062457711D+02 KE= 2.403804459035D+02 Symmetry A1 KE= 1.512552295820D+02 Symmetry A2 KE= 2.950996574860D+00 Symmetry B1 KE= 5.237127241477D+00 Symmetry B2 KE= 8.093709250525D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.315470 21.954821 2 (B2)--O -14.315469 21.954824 3 (A1)--O -14.315466 21.954761 4 (A1)--O -6.746799 10.796650 5 (B2)--O -6.746791 10.794922 6 (A1)--O -6.746791 10.794923 7 (A1)--O -0.888567 1.825043 8 (A1)--O -0.835172 1.979279 9 (B2)--O -0.835171 1.979284 10 (A1)--O -0.551382 1.276561 11 (B2)--O -0.524558 1.473257 12 (A1)--O -0.524557 1.473259 13 (A1)--O -0.434058 1.481434 14 (B2)--O -0.434058 1.481426 15 (B2)--O -0.432021 1.596672 16 (A1)--O -0.386430 0.902729 17 (B1)--O -0.361348 1.143105 18 (B2)--O -0.319906 1.188161 19 (A1)--O -0.319904 1.188155 20 (B1)--O -0.275941 1.475459 21 (A2)--O -0.275937 1.475498 22 (A2)--V 0.024230 1.052955 23 (B1)--V 0.024232 1.052976 24 (A1)--V 0.089508 1.039933 25 (B2)--V 0.118245 1.085529 26 (A1)--V 0.118246 1.085566 27 (B1)--V 0.124979 1.392528 28 (A1)--V 0.168997 1.091906 29 (A1)--V 0.196421 1.111611 30 (B2)--V 0.196432 1.111621 31 (B2)--V 0.242542 0.752631 32 (B2)--V 0.271838 1.069715 33 (A1)--V 0.271845 1.069695 34 (A1)--V 0.286958 1.027260 35 (A1)--V 0.345584 1.607710 36 (B2)--V 0.345611 1.607977 37 (B1)--V 0.421066 1.588806 38 (A1)--V 0.455049 1.253691 39 (B2)--V 0.455053 1.253696 40 (B1)--V 0.479072 1.517034 41 (A2)--V 0.479116 1.516972 42 (A1)--V 0.500905 1.391764 43 (A1)--V 0.553091 2.133544 44 (B2)--V 0.553112 2.133479 45 (A1)--V 0.636862 3.007515 46 (B2)--V 0.670198 2.914030 47 (A1)--V 0.763867 2.072837 48 (B2)--V 0.763932 2.072706 49 (A2)--V 0.790165 2.857712 50 (B1)--V 0.790181 2.857675 51 (B2)--V 0.837999 2.552808 52 (A1)--V 0.838000 2.552809 53 (A1)--V 0.874196 1.927788 54 (B1)--V 0.880314 2.876456 55 (A1)--V 0.885012 2.845958 56 (B2)--V 0.889084 2.602185 57 (A1)--V 0.889087 2.602159 58 (B2)--V 1.020877 2.261647 59 (B2)--V 1.072131 2.406855 60 (A1)--V 1.072134 2.406879 61 (A2)--V 1.093471 2.039218 62 (A1)--V 1.110960 2.632574 63 (B1)--V 1.128918 2.032410 64 (A2)--V 1.209662 2.101202 65 (B1)--V 1.209664 2.101202 66 (A1)--V 1.247134 2.313133 67 (B2)--V 1.247151 2.313182 68 (B1)--V 1.308496 2.291441 69 (A2)--V 1.308496 2.291443 70 (A1)--V 1.310300 2.176713 71 (B2)--V 1.421692 2.745579 72 (A1)--V 1.421714 2.745648 73 (A1)--V 1.498480 2.514507 74 (B2)--V 1.662768 3.325428 75 (A1)--V 1.744795 3.159004 76 (B2)--V 1.744806 3.159102 77 (A1)--V 1.802702 3.024050 78 (B2)--V 1.802727 3.023885 79 (A2)--V 1.848042 2.818130 80 (B1)--V 1.848046 2.818124 81 (B1)--V 1.914066 2.886526 82 (B2)--V 1.932801 3.310794 83 (A1)--V 1.932809 3.310798 84 (A1)--V 1.989143 3.270491 85 (A2)--V 2.148759 3.311278 86 (B1)--V 2.148760 3.311280 87 (B2)--V 2.299274 3.603792 88 (B1)--V 2.325036 3.123915 89 (A1)--V 2.330749 3.547998 90 (B2)--V 2.330760 3.547991 91 (A2)--V 2.347183 3.141029 92 (B1)--V 2.347184 3.141030 93 (A1)--V 2.356663 3.796551 94 (A1)--V 2.376989 3.711907 95 (B2)--V 2.376989 3.711917 96 (B2)--V 2.441119 3.419891 97 (A2)--V 2.472614 3.627558 98 (B2)--V 2.496070 3.783754 99 (A1)--V 2.496085 3.783704 100 (B1)--V 2.598368 3.553963 101 (A2)--V 2.598370 3.553966 102 (B2)--V 2.711291 4.140671 103 (A1)--V 2.711297 4.140716 104 (B1)--V 2.735308 3.729434 105 (A1)--V 2.900416 4.501544 106 (B2)--V 2.900417 4.501521 107 (A1)--V 2.901322 4.661693 108 (B2)--V 3.113405 4.564386 109 (A1)--V 3.148026 4.608555 110 (B2)--V 3.148027 4.608561 111 (A1)--V 3.152240 5.005597 112 (A1)--V 3.442111 5.692708 113 (B2)--V 3.442114 5.692781 114 (A1)--V 3.565839 6.696832 115 (A1)--V 3.629240 7.638460 116 (B2)--V 3.629244 7.638456 117 (A1)--V 4.020509 7.867519 118 (B2)--V 4.166321 9.795233 119 (A1)--V 4.166335 9.795264 120 (A1)--V 4.313098 8.871206 Total kinetic energy from orbitals= 2.403804459035D+02 Exact polarizability: 27.639 0.000 62.444 0.000 0.000 62.441 Approx polarizability: 40.290 0.000 84.820 0.000 0.000 84.817 ******************************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+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 B 1 S Cor( 1S) 1.99917 -6.65183 2 B 1 S Val( 2S) 0.62935 0.07002 3 B 1 S Ryd( 3S) 0.00092 0.77047 4 B 1 S Ryd( 4S) 0.00018 3.14003 5 B 1 px Val( 2p) 0.37017 0.01427 6 B 1 px Ryd( 3p) 0.00048 0.44325 7 B 1 py Val( 2p) 0.68986 0.19755 8 B 1 py Ryd( 3p) 0.00365 0.57871 9 B 1 pz Val( 2p) 0.54930 0.19363 10 B 1 pz Ryd( 3p) 0.00446 0.49242 11 B 1 dxy Ryd( 3d) 0.00072 1.52587 12 B 1 dxz Ryd( 3d) 0.00102 1.56183 13 B 1 dyz Ryd( 3d) 0.00150 2.20031 14 B 1 dx2y2 Ryd( 3d) 0.00081 1.97101 15 B 1 dz2 Ryd( 3d) 0.00146 2.01990 16 H 2 S Val( 1S) 1.07585 0.00992 17 H 2 S Ryd( 2S) 0.00025 0.73752 18 H 2 px Ryd( 2p) 0.00001 2.22592 19 H 2 py Ryd( 2p) 0.00032 2.82211 20 H 2 pz Ryd( 2p) 0.00011 2.54032 21 B 3 S Cor( 1S) 1.99917 -6.65183 22 B 3 S Val( 2S) 0.62935 0.07002 23 B 3 S Ryd( 3S) 0.00092 0.77047 24 B 3 S Ryd( 4S) 0.00018 3.14003 25 B 3 px Val( 2p) 0.37017 0.01427 26 B 3 px Ryd( 3p) 0.00048 0.44325 27 B 3 py Val( 2p) 0.68986 0.19755 28 B 3 py Ryd( 3p) 0.00365 0.57871 29 B 3 pz Val( 2p) 0.54930 0.19363 30 B 3 pz Ryd( 3p) 0.00446 0.49242 31 B 3 dxy Ryd( 3d) 0.00072 1.52587 32 B 3 dxz Ryd( 3d) 0.00102 1.56183 33 B 3 dyz Ryd( 3d) 0.00150 2.20031 34 B 3 dx2y2 Ryd( 3d) 0.00081 1.97101 35 B 3 dz2 Ryd( 3d) 0.00146 2.01990 36 H 4 S Val( 1S) 1.07585 0.00992 37 H 4 S Ryd( 2S) 0.00025 0.73752 38 H 4 px Ryd( 2p) 0.00001 2.22592 39 H 4 py Ryd( 2p) 0.00032 2.82211 40 H 4 pz Ryd( 2p) 0.00011 2.54032 41 B 5 S Cor( 1S) 1.99917 -6.65183 42 B 5 S Val( 2S) 0.62935 0.07002 43 B 5 S Ryd( 3S) 0.00092 0.77038 44 B 5 S Ryd( 4S) 0.00018 3.14007 45 B 5 px Val( 2p) 0.37020 0.01426 46 B 5 px Ryd( 3p) 0.00048 0.44317 47 B 5 py Val( 2p) 0.47902 0.19166 48 B 5 py Ryd( 3p) 0.00486 0.44923 49 B 5 pz Val( 2p) 0.76014 0.19951 50 B 5 pz Ryd( 3p) 0.00325 0.62179 51 B 5 dxy Ryd( 3d) 0.00118 1.57981 52 B 5 dxz Ryd( 3d) 0.00057 1.50789 53 B 5 dyz Ryd( 3d) 0.00190 2.02969 54 B 5 dx2y2 Ryd( 3d) 0.00073 1.95031 55 B 5 dz2 Ryd( 3d) 0.00113 2.21118 56 H 6 S Val( 1S) 1.07584 0.00993 57 H 6 S Ryd( 2S) 0.00025 0.73751 58 H 6 px Ryd( 2p) 0.00001 2.22592 59 H 6 py Ryd( 2p) 0.00001 2.39942 60 H 6 pz Ryd( 2p) 0.00042 2.96302 61 N 7 S Cor( 1S) 1.99943 -14.13061 62 N 7 S Val( 2S) 1.38319 -0.58958 63 N 7 S Ryd( 3S) 0.00034 1.59083 64 N 7 S Ryd( 4S) 0.00002 3.78960 65 N 7 px Val( 2p) 1.62702 -0.22315 66 N 7 px Ryd( 3p) 0.00005 0.82008 67 N 7 py Val( 2p) 1.60175 -0.28169 68 N 7 py Ryd( 3p) 0.00094 1.15450 69 N 7 pz Val( 2p) 1.48622 -0.22337 70 N 7 pz Ryd( 3p) 0.00238 1.28116 71 N 7 dxy Ryd( 3d) 0.00004 1.98333 72 N 7 dxz Ryd( 3d) 0.00007 1.94404 73 N 7 dyz Ryd( 3d) 0.00014 2.54176 74 N 7 dx2y2 Ryd( 3d) 0.00031 2.44633 75 N 7 dz2 Ryd( 3d) 0.00048 2.64671 76 H 8 S Val( 1S) 0.56571 0.16533 77 H 8 S Ryd( 2S) 0.00101 0.62894 78 H 8 px Ryd( 2p) 0.00039 2.26812 79 H 8 py Ryd( 2p) 0.00035 2.51066 80 H 8 pz Ryd( 2p) 0.00053 3.09288 81 N 9 S Cor( 1S) 1.99943 -14.13061 82 N 9 S Val( 2S) 1.38319 -0.58958 83 N 9 S Ryd( 3S) 0.00034 1.59090 84 N 9 S Ryd( 4S) 0.00002 3.78947 85 N 9 px Val( 2p) 1.62703 -0.22315 86 N 9 px Ryd( 3p) 0.00005 0.82006 87 N 9 py Val( 2p) 1.51511 -0.23795 88 N 9 py Ryd( 3p) 0.00202 1.24944 89 N 9 pz Val( 2p) 1.57287 -0.26711 90 N 9 pz Ryd( 3p) 0.00130 1.18615 91 N 9 dxy Ryd( 3d) 0.00006 1.95386 92 N 9 dxz Ryd( 3d) 0.00005 1.97351 93 N 9 dyz Ryd( 3d) 0.00033 2.68411 94 N 9 dx2y2 Ryd( 3d) 0.00040 2.42224 95 N 9 dz2 Ryd( 3d) 0.00021 2.52844 96 H 10 S Val( 1S) 0.56571 0.16533 97 H 10 S Ryd( 2S) 0.00101 0.62894 98 H 10 px Ryd( 2p) 0.00039 2.26812 99 H 10 py Ryd( 2p) 0.00049 2.94732 100 H 10 pz Ryd( 2p) 0.00040 2.65622 101 N 11 S Cor( 1S) 1.99943 -14.13061 102 N 11 S Val( 2S) 1.38319 -0.58958 103 N 11 S Ryd( 3S) 0.00034 1.59090 104 N 11 S Ryd( 4S) 0.00002 3.78947 105 N 11 px Val( 2p) 1.62703 -0.22315 106 N 11 px Ryd( 3p) 0.00005 0.82006 107 N 11 py Val( 2p) 1.51511 -0.23795 108 N 11 py Ryd( 3p) 0.00202 1.24944 109 N 11 pz Val( 2p) 1.57287 -0.26711 110 N 11 pz Ryd( 3p) 0.00130 1.18615 111 N 11 dxy Ryd( 3d) 0.00006 1.95386 112 N 11 dxz Ryd( 3d) 0.00005 1.97351 113 N 11 dyz Ryd( 3d) 0.00033 2.68411 114 N 11 dx2y2 Ryd( 3d) 0.00040 2.42224 115 N 11 dz2 Ryd( 3d) 0.00021 2.52844 116 H 12 S Val( 1S) 0.56571 0.16533 117 H 12 S Ryd( 2S) 0.00101 0.62894 118 H 12 px Ryd( 2p) 0.00039 2.26812 119 H 12 py Ryd( 2p) 0.00049 2.94732 120 H 12 pz Ryd( 2p) 0.00040 2.65622 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.74694 1.99917 2.23867 0.01521 4.25306 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 B 3 0.74694 1.99917 2.23867 0.01521 4.25306 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 B 5 0.74691 1.99917 2.23871 0.01521 4.25309 H 6 -0.07654 0.00000 1.07584 0.00069 1.07654 N 7 -1.10240 1.99943 6.09819 0.00478 8.10240 H 8 0.43201 0.00000 0.56571 0.00228 0.56799 N 9 -1.10240 1.99943 6.09819 0.00478 8.10240 H 10 0.43201 0.00000 0.56571 0.00228 0.56799 N 11 -1.10240 1.99943 6.09819 0.00478 8.10240 H 12 0.43201 0.00000 0.56571 0.00228 0.56799 ======================================================================= * Total * 0.00000 11.99579 29.93530 0.06891 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93530 ( 99.7843% of 30) Natural Minimal Basis 41.93109 ( 99.8359% of 42) Natural Rydberg Basis 0.06891 ( 0.1641% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 2 1S( 1.08) B 3 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 4 1S( 1.08) B 5 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.72) H 8 1S( 0.57) N 9 [core]2S( 1.38)2p( 4.72) H 10 1S( 0.57) N 11 [core]2S( 1.38)2p( 4.72) H 12 1S( 0.57) 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 40.69810 1.30190 6 12 0 3 3 3 0.03 2(2) 1.90 40.69810 1.30190 6 12 0 3 3 3 0.03 3(1) 1.80 41.27960 0.72040 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28381 ( 97.613% of 30) ================== ============================ Total Lewis 41.27960 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67713 ( 1.612% of 42) Rydberg non-Lewis 0.04327 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72040 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) B 1 - H 2 ( 45.97%) 0.6780* B 1 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 0.0000 0.0000 0.6841 -0.0233 0.3950 -0.0135 0.0000 0.0000 0.0204 -0.0144 -0.0053 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 -0.0166 -0.0096 2. (1.98437) BD ( 1) B 1 - N 7 ( 23.53%) 0.4851* B 1 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0000 0.0000 -0.7259 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 -0.0315 -0.0134 ( 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 3. (1.82089) BD ( 2) B 1 - N 7 ( 11.79%) 0.3433* B 1 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 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 4. (1.98437) BD ( 1) B 1 - N 9 ( 23.53%) 0.4851* B 1 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0000 0.0000 -0.0224 0.0360 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0046 0.0491 ( 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 -0.0080 0.0000 0.0000 0.0009 -0.0038 0.0104 5. (1.98670) BD ( 1) B 3 - H 4 ( 45.97%) 0.6780* B 3 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 0.0000 0.0000 -0.6841 0.0233 0.3950 -0.0135 0.0000 0.0000 -0.0204 -0.0144 -0.0053 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0166 -0.0096 6. (1.98437) BD ( 1) B 3 - N 7 ( 23.53%) 0.4851* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.0000 0.0000 -0.7259 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0315 0.0134 ( 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 7. (1.98437) BD ( 1) B 3 - N 11 ( 23.53%) 0.4851* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0000 0.0000 0.0224 -0.0360 -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 -0.0080 0.0000 0.0000 -0.0009 -0.0038 0.0104 8. (1.82088) BD ( 2) B 3 - N 11 ( 11.79%) 0.3433* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0314 0.0000 0.0000 0.0000 0.0000 0.0096 -0.0607 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 0.0038 0.0027 0.0000 0.0000 0.0000 9. (1.98670) BD ( 1) B 5 - H 6 ( 45.97%) 0.6780* B 5 s( 37.47%)p 1.67( 62.47%)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 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0000 0.0192 10. (1.98437) BD ( 1) B 5 - N 9 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.0000 0.0000 -0.7036 -0.0572 -0.4320 0.0085 0.0000 0.0000 -0.0417 0.0266 0.0049 ( 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 0.6462 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0087 -0.0019 11. (1.82090) BD ( 2) B 5 - N 9 ( 11.79%) 0.3433* B 5 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 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 -0.0043 0.0019 0.0000 0.0000 0.0000 12. (1.98437) BD ( 1) B 5 - N 11 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0000 0.0000 -0.7036 -0.0572 0.4320 -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 0.6462 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 -0.0087 0.0019 13. (1.98494) BD ( 1) N 7 - H 8 ( 71.92%) 0.8481* N 7 s( 22.83%)p 3.38( 77.14%)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 ( 28.08%) 0.5299* H 8 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 0.0000 -0.0295 14. (1.98494) BD ( 1) N 9 - H 10 ( 71.92%) 0.8481* N 9 s( 22.83%)p 3.38( 77.14%)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 ( 28.08%) 0.5299* H 10 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0256 0.0148 15. (1.98494) BD ( 1) N 11 - H 12 ( 71.92%) 0.8481* N 11 s( 22.83%)p 3.38( 77.14%)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 ( 28.08%) 0.5299* H 12 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 -0.0256 -0.0148 16. (1.99917) CR ( 1) B 1 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 3 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 5 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 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 20. (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 21. (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 22. (0.00332) RY*( 1) B 1 s( 0.11%)p99.99( 80.10%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0000 0.0000 -0.0350 -0.7742 -0.0202 -0.4473 0.0000 0.0000 0.3830 -0.1521 -0.1675 23. (0.00273) RY*( 2) B 1 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 -0.4985 -0.0709 0.8629 0.0000 0.0000 -0.0066 -0.0058 -0.0101 24. (0.00202) RY*( 3) B 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0156 0.0000 0.0000 0.0000 0.0000 -0.5074 0.8603 0.0000 0.0000 0.0000 25. (0.00072) RY*( 4) B 1 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 0.0000 0.0000 -0.0258 0.1484 -0.0149 0.0857 0.0000 0.0000 0.2761 -0.0533 -0.1532 26. (0.00042) RY*( 5) B 1 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0288 -0.0091 0.0499 0.0157 0.0000 0.0000 0.4991 0.4322 0.7486 27. (0.00021) RY*( 6) B 1 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0000 0.0000 0.0067 -0.1172 0.0039 -0.0676 0.0000 0.0000 -0.2927 0.0964 0.1395 28. (0.00012) RY*( 7) B 1 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 0.0000 0.0000 0.0000 -0.5159 -0.3186 0.0000 0.0000 0.0000 29. (0.00000) RY*( 8) B 1 s( 24.83%)p 0.53( 13.11%)d 2.50( 62.06%) 30. (0.00001) RY*( 9) B 1 s( 1.64%)p 1.29( 2.11%)d58.72( 96.25%) 31. (0.00000) RY*(10) B 1 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 32. (0.00025) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 0.0303 0.0175 33. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00001) RY*( 3) H 2 s( 0.12%)p99.99( 99.88%) 35. (0.00001) RY*( 4) H 2 s( 0.04%)p99.99( 99.96%) 36. (0.00332) RY*( 1) B 3 s( 0.11%)p99.99( 80.10%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0000 0.0000 0.0350 0.7742 -0.0202 -0.4473 0.0000 0.0000 -0.3830 -0.1521 -0.1675 37. (0.00273) RY*( 2) B 3 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 0.4985 -0.0709 0.8629 0.0000 0.0000 0.0066 -0.0058 -0.0101 38. (0.00202) RY*( 3) B 3 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0167 0.0000 0.0000 0.0000 0.0000 0.4912 0.8696 0.0000 0.0000 0.0000 39. (0.00072) RY*( 4) B 3 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 0.0000 0.0000 0.0258 -0.1484 -0.0149 0.0857 0.0000 0.0000 -0.2761 -0.0533 -0.1532 40. (0.00042) RY*( 5) B 3 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0288 0.0091 0.0499 0.0157 0.0000 0.0000 -0.4991 0.4322 0.7486 41. (0.00021) RY*( 6) B 3 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0000 0.0000 -0.0067 0.1172 0.0039 -0.0676 0.0000 0.0000 0.2927 0.0964 0.1395 42. (0.00012) RY*( 7) B 3 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 0.0000 0.0000 0.0000 0.5343 -0.2867 0.0000 0.0000 0.0000 43. (0.00000) RY*( 8) B 3 s( 24.83%)p 0.53( 13.11%)d 2.50( 62.06%) 44. (0.00001) RY*( 9) B 3 s( 1.64%)p 1.29( 2.11%)d58.72( 96.25%) 45. (0.00000) RY*(10) B 3 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 46. (0.00025) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0303 0.0175 47. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00001) RY*( 3) H 4 s( 0.12%)p99.99( 99.88%) 49. (0.00001) RY*( 4) H 4 s( 0.04%)p99.99( 99.96%) 50. (0.00332) RY*( 1) B 5 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0053 0.0134 0.0300 0.0000 0.0000 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.1795 0.4070 51. (0.00273) RY*( 2) B 5 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 -0.0819 0.9966 0.0000 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 52. (0.00202) RY*( 3) B 5 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 53. (0.00072) RY*( 4) B 5 s( 86.72%)p 0.03( 3.03%)d 0.12( 10.25%) 0.0000 0.0145 0.9311 0.0054 0.0000 0.0000 0.0000 0.0000 0.0297 -0.1715 0.0000 0.0000 0.0000 0.1858 0.2608 54. (0.00042) RY*( 5) B 5 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0576 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 55. (0.00021) RY*( 6) B 5 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0000 0.0000 0.0000 0.0000 -0.0077 0.1353 0.0000 0.0000 0.0000 -0.1571 -0.2995 56. (0.00012) RY*( 7) B 5 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 0.0000 0.0000 0.0000 -0.0184 0.6061 0.0000 0.0000 0.0000 57. (0.00000) RY*( 8) B 5 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 58. (0.00001) RY*( 9) B 5 s( 4.40%)p 0.25( 1.11%)d21.48( 94.49%) 59. (0.00000) RY*(10) B 5 s( 22.07%)p 0.64( 14.11%)d 2.89( 63.82%) 60. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 0.0000 -0.0349 61. (0.00001) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 62. (0.00001) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 63. (0.00001) RY*( 4) H 6 s( 0.16%)p99.99( 99.84%) 64. (0.00156) RY*( 1) N 7 s( 0.71%)p99.99( 92.49%)d 9.53( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 0.0000 0.0000 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 -0.1305 -0.2257 65. (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 66. (0.00010) RY*( 3) N 7 s( 81.17%)p 0.00( 0.12%)d 0.23( 18.71%) 0.0000 -0.0044 0.8801 0.1929 0.0000 0.0000 0.0000 0.0000 0.0051 0.0343 0.0000 0.0000 0.0000 0.0089 0.4324 67. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.01%)d 0.72( 41.99%) 68. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 70. (0.00002) RY*( 7) N 7 s( 99.88%)p 0.00( 0.12%)d 0.00( 0.00%) 71. (0.00001) RY*( 8) N 7 s( 18.29%)p 0.30( 5.47%)d 4.17( 76.24%) 72. (0.00001) RY*( 9) N 7 s( 0.02%)p83.32( 1.77%)d99.99( 98.21%) 73. (0.00000) RY*(10) N 7 s( 0.00%)p 1.00( 41.99%)d 1.38( 58.01%) 74. (0.00102) RY*( 1) H 8 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.0000 0.1196 75. (0.00039) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 76. (0.00035) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 77. (0.00001) RY*( 4) H 8 s( 1.52%)p64.94( 98.48%) 78. (0.00156) RY*( 1) N 9 s( 0.71%)p99.99( 92.49%)d 9.53( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 0.0000 0.0000 0.0034 0.8328 -0.0020 -0.4809 0.0000 0.0000 0.2258 0.0650 0.1130 79. (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 0.4977 0.0008 0.8618 0.0000 0.0000 0.0489 -0.0423 -0.0733 80. (0.00010) RY*( 3) N 9 s( 81.18%)p 0.00( 0.12%)d 0.23( 18.70%) 0.0000 -0.0044 0.8801 0.1928 0.0000 0.0000 0.0044 0.0297 -0.0025 -0.0171 0.0000 0.0000 -0.3281 -0.2752 -0.0599 81. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.06%)d 0.72( 41.94%) 82. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 83. (0.00002) RY*( 6) N 9 s( 99.88%)p 0.00( 0.11%)d 0.00( 0.01%) 84. (0.00001) RY*( 7) N 9 s( 11.62%)p 0.51( 5.94%)d 7.10( 82.44%) 85. (0.00002) RY*( 8) N 9 s( 6.47%)p 0.09( 0.55%)d14.38( 92.98%) 86. (0.00002) RY*( 9) N 9 s( 0.22%)p 7.84( 1.72%)d99.99( 98.06%) 87. (0.00000) RY*(10) N 9 s( 0.00%)p 1.00( 41.94%)d 1.38( 58.06%) 88. (0.00102) RY*( 1) H 10 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1036 -0.0598 89. (0.00039) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 90. (0.00035) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.8660 91. (0.00001) RY*( 4) H 10 s( 1.52%)p64.92( 98.48%) 92. (0.00156) RY*( 1) N 11 s( 0.71%)p99.99( 92.49%)d 9.53( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 0.0000 0.0000 -0.0034 -0.8328 -0.0020 -0.4809 0.0000 0.0000 -0.2258 0.0650 0.1130 93. (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 -0.4977 0.0008 0.8618 0.0000 0.0000 -0.0489 -0.0423 -0.0733 94. (0.00010) RY*( 3) N 11 s( 81.18%)p 0.00( 0.12%)d 0.23( 18.70%) 0.0000 -0.0044 0.8801 0.1928 0.0000 0.0000 -0.0044 -0.0297 -0.0025 -0.0171 0.0000 0.0000 0.3281 -0.2752 -0.0599 95. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.06%)d 0.72( 41.94%) 96. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 97. (0.00002) RY*( 6) N 11 s( 99.88%)p 0.00( 0.11%)d 0.00( 0.01%) 98. (0.00001) RY*( 7) N 11 s( 11.62%)p 0.51( 5.94%)d 7.10( 82.44%) 99. (0.00002) RY*( 8) N 11 s( 6.47%)p 0.09( 0.55%)d14.38( 92.98%) 100. (0.00002) RY*( 9) N 11 s( 0.22%)p 7.84( 1.72%)d99.99( 98.06%) 101. (0.00000) RY*(10) N 11 s( 0.00%)p 1.00( 41.94%)d 1.38( 58.06%) 102. (0.00102) RY*( 1) H 12 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 -0.1036 -0.0598 103. (0.00039) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 104. (0.00035) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 0.8660 105. (0.00001) RY*( 4) H 12 s( 1.52%)p64.92( 98.48%) 106. (0.00615) BD*( 1) B 1 - H 2 ( 54.03%) 0.7351* B 1 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 0.0000 0.0000 0.6841 -0.0233 0.3950 -0.0135 0.0000 0.0000 0.0204 -0.0144 -0.0053 ( 45.97%) -0.6780* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 -0.0166 -0.0096 107. (0.01540) BD*( 1) B 1 - N 7 ( 76.47%) 0.8745* B 1 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0000 0.0000 -0.7259 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 -0.0315 -0.0134 ( 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 108. (0.17642) BD*( 2) B 1 - N 7 ( 88.21%) 0.9392* B 1 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 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 109. (0.01540) BD*( 1) B 1 - N 9 ( 76.47%) 0.8745* B 1 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0000 0.0000 -0.0224 0.0360 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0046 0.0491 ( 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 -0.0080 0.0000 0.0000 0.0009 -0.0038 0.0104 110. (0.00615) BD*( 1) B 3 - H 4 ( 54.03%) 0.7351* B 3 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 0.0000 0.0000 -0.6841 0.0233 0.3950 -0.0135 0.0000 0.0000 -0.0204 -0.0144 -0.0053 ( 45.97%) -0.6780* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0166 -0.0096 111. (0.01540) BD*( 1) B 3 - N 7 ( 76.47%) 0.8745* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.0000 0.0000 -0.7259 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0315 0.0134 ( 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 112. (0.01540) BD*( 1) B 3 - N 11 ( 76.47%) 0.8745* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0000 0.0000 0.0224 -0.0360 -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 -0.0080 0.0000 0.0000 -0.0009 -0.0038 0.0104 113. (0.17643) BD*( 2) B 3 - N 11 ( 88.21%) 0.9392* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0314 0.0000 0.0000 0.0000 0.0000 0.0096 -0.0607 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 0.0038 0.0027 0.0000 0.0000 0.0000 114. (0.00615) BD*( 1) B 5 - H 6 ( 54.03%) 0.7351* B 5 s( 37.47%)p 1.67( 62.47%)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 ( 45.97%) -0.6780* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0000 0.0192 115. (0.01540) BD*( 1) B 5 - N 9 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.0000 0.0000 -0.7036 -0.0572 -0.4320 0.0085 0.0000 0.0000 -0.0417 0.0266 0.0049 ( 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 0.6462 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0087 -0.0019 116. (0.17644) BD*( 2) B 5 - N 9 ( 88.21%) 0.9392* B 5 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 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 -0.0043 0.0019 0.0000 0.0000 0.0000 117. (0.01540) BD*( 1) B 5 - N 11 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0000 0.0000 -0.7036 -0.0572 0.4320 -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 0.6462 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 -0.0087 0.0019 118. (0.01234) BD*( 1) N 7 - H 8 ( 28.08%) 0.5299* N 7 s( 22.83%)p 3.38( 77.14%)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 ( 71.92%) -0.8481* H 8 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 0.0000 0.0295 119. (0.01234) BD*( 1) N 9 - H 10 ( 28.08%) 0.5299* N 9 s( 22.83%)p 3.38( 77.14%)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 ( 71.92%) -0.8481* H 10 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 0.0256 -0.0148 120. (0.01234) BD*( 1) N 11 - H 12 ( 28.08%) 0.5299* N 11 s( 22.83%)p 3.38( 77.14%)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 ( 71.92%) -0.8481* H 12 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 0.0256 0.0148 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) B 1 - N 7 61.4 270.0 59.1 270.0 2.3 114.5 90.0 4.1 3. BD ( 2) B 1 - N 7 61.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 4. BD ( 1) B 1 - N 9 178.6 270.0 179.1 90.0 2.3 5.5 90.0 4.1 6. BD ( 1) B 3 - N 7 61.4 90.0 59.1 90.0 2.3 114.5 270.0 4.1 7. BD ( 1) B 3 - N 11 178.6 90.0 179.1 270.0 2.3 5.5 270.0 4.1 8. BD ( 2) B 3 - N 11 178.6 90.0 90.0 0.0 90.0 90.0 0.0 90.0 10. BD ( 1) B 5 - N 9 58.6 90.0 60.9 90.0 2.3 125.5 270.0 4.1 11. BD ( 2) B 5 - N 9 58.6 90.0 90.0 0.0 90.0 90.0 0.0 90.0 12. BD ( 1) B 5 - N 11 58.6 270.0 60.9 270.0 2.3 125.5 90.0 4.1 108. BD*( 2) B 1 - N 7 61.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 113. BD*( 2) B 3 - N 11 178.6 90.0 90.0 0.0 90.0 90.0 0.0 90.0 116. BD*( 2) B 5 - N 9 58.6 90.0 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) B 1 - H 2 / 64. RY*( 1) N 7 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 / 78. RY*( 1) N 9 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 /111. BD*( 1) B 3 - N 7 3.38 0.91 0.050 1. BD ( 1) B 1 - H 2 /115. BD*( 1) B 5 - N 9 3.38 0.91 0.050 2. BD ( 1) B 1 - N 7 / 37. RY*( 2) B 3 1.29 1.11 0.034 2. BD ( 1) B 1 - N 7 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 2. BD ( 1) B 1 - N 7 /111. BD*( 1) B 3 - N 7 5.01 1.19 0.069 2. BD ( 1) B 1 - N 7 /112. BD*( 1) B 3 - N 11 0.63 1.19 0.025 2. BD ( 1) B 1 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 2. BD ( 1) B 1 - N 7 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 3. BD ( 2) B 1 - N 7 / 38. RY*( 3) B 3 0.95 1.85 0.039 3. BD ( 2) B 1 - N 7 / 42. RY*( 7) B 3 1.18 1.08 0.033 3. BD ( 2) B 1 - N 7 / 75. RY*( 2) H 8 0.74 2.54 0.040 3. BD ( 2) B 1 - N 7 /108. BD*( 2) B 1 - N 7 0.72 0.33 0.014 3. BD ( 2) B 1 - N 7 /113. BD*( 2) B 3 - N 11 37.58 0.33 0.100 4. BD ( 1) B 1 - N 9 / 51. RY*( 2) B 5 1.29 1.11 0.034 4. BD ( 1) B 1 - N 9 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 4. BD ( 1) B 1 - N 9 /115. BD*( 1) B 5 - N 9 5.01 1.19 0.069 4. BD ( 1) B 1 - N 9 /117. BD*( 1) B 5 - N 11 0.63 1.19 0.025 4. BD ( 1) B 1 - N 9 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 4. BD ( 1) B 1 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 5. BD ( 1) B 3 - H 4 / 64. RY*( 1) N 7 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 / 92. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 /107. BD*( 1) B 1 - N 7 3.38 0.91 0.050 5. BD ( 1) B 3 - H 4 /117. BD*( 1) B 5 - N 11 3.38 0.91 0.050 6. BD ( 1) B 3 - N 7 / 23. RY*( 2) B 1 1.29 1.11 0.034 6. BD ( 1) B 3 - N 7 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 6. BD ( 1) B 3 - N 7 /107. BD*( 1) B 1 - N 7 5.01 1.19 0.069 6. BD ( 1) B 3 - N 7 /109. BD*( 1) B 1 - N 9 0.63 1.19 0.025 6. BD ( 1) B 3 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 6. BD ( 1) B 3 - N 7 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 7. BD ( 1) B 3 - N 11 / 51. RY*( 2) B 5 1.29 1.11 0.034 7. BD ( 1) B 3 - N 11 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 7. BD ( 1) B 3 - N 11 /115. BD*( 1) B 5 - N 9 0.63 1.19 0.025 7. BD ( 1) B 3 - N 11 /117. BD*( 1) B 5 - N 11 5.01 1.19 0.069 7. BD ( 1) B 3 - N 11 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 7. BD ( 1) B 3 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 8. BD ( 2) B 3 - N 11 / 52. RY*( 3) B 5 0.95 1.85 0.039 8. BD ( 2) B 3 - N 11 / 56. RY*( 7) B 5 1.18 1.08 0.033 8. BD ( 2) B 3 - N 11 /103. RY*( 2) H 12 0.74 2.54 0.040 8. BD ( 2) B 3 - N 11 /113. BD*( 2) B 3 - N 11 0.72 0.33 0.014 8. BD ( 2) B 3 - N 11 /116. BD*( 2) B 5 - N 9 37.58 0.33 0.100 9. BD ( 1) B 5 - H 6 / 78. RY*( 1) N 9 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 / 92. RY*( 1) N 11 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 /109. BD*( 1) B 1 - N 9 3.38 0.91 0.050 9. BD ( 1) B 5 - H 6 /112. BD*( 1) B 3 - N 11 3.38 0.91 0.050 10. BD ( 1) B 5 - N 9 / 23. RY*( 2) B 1 1.29 1.11 0.034 10. BD ( 1) B 5 - N 9 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 10. BD ( 1) B 5 - N 9 /107. BD*( 1) B 1 - N 7 0.63 1.19 0.025 10. BD ( 1) B 5 - N 9 /109. BD*( 1) B 1 - N 9 5.01 1.19 0.069 10. BD ( 1) B 5 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 10. BD ( 1) B 5 - N 9 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 11. BD ( 2) B 5 - N 9 / 24. RY*( 3) B 1 0.95 1.85 0.039 11. BD ( 2) B 5 - N 9 / 28. RY*( 7) B 1 1.17 1.08 0.033 11. BD ( 2) B 5 - N 9 / 89. RY*( 2) H 10 0.74 2.54 0.040 11. BD ( 2) B 5 - N 9 /108. BD*( 2) B 1 - N 7 37.58 0.33 0.100 11. BD ( 2) B 5 - N 9 /116. BD*( 2) B 5 - N 9 0.72 0.33 0.014 12. BD ( 1) B 5 - N 11 / 37. RY*( 2) B 3 1.29 1.11 0.034 12. BD ( 1) B 5 - N 11 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 12. BD ( 1) B 5 - N 11 /111. BD*( 1) B 3 - N 7 0.63 1.19 0.025 12. BD ( 1) B 5 - N 11 /112. BD*( 1) B 3 - N 11 5.01 1.19 0.069 12. BD ( 1) B 5 - N 11 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 12. BD ( 1) B 5 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 13. BD ( 1) N 7 - H 8 / 22. RY*( 1) B 1 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 / 36. RY*( 1) B 3 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 /107. BD*( 1) B 1 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /109. BD*( 1) B 1 - N 9 1.83 1.12 0.040 13. BD ( 1) N 7 - H 8 /111. BD*( 1) B 3 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /112. BD*( 1) B 3 - N 11 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 / 22. RY*( 1) B 1 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 / 50. RY*( 1) B 5 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 /107. BD*( 1) B 1 - N 7 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 /109. BD*( 1) B 1 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /115. BD*( 1) B 5 - N 9 1.13 1.12 0.032 14. BD ( 1) N 9 - H 10 /117. BD*( 1) B 5 - N 11 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 / 36. RY*( 1) B 3 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 / 50. RY*( 1) B 5 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 /111. BD*( 1) B 3 - N 7 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /112. BD*( 1) B 3 - N 11 1.12 1.12 0.032 15. BD ( 1) N 11 - H 12 /115. BD*( 1) B 5 - N 9 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /117. BD*( 1) B 5 - N 11 1.13 1.12 0.032 16. CR ( 1) B 1 /111. BD*( 1) B 3 - N 7 2.03 7.16 0.108 16. CR ( 1) B 1 /115. BD*( 1) B 5 - N 9 2.03 7.16 0.108 16. CR ( 1) B 1 /118. BD*( 1) N 7 - H 8 0.95 7.14 0.074 16. CR ( 1) B 1 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 17. CR ( 1) B 3 /107. BD*( 1) B 1 - N 7 2.03 7.16 0.108 17. CR ( 1) B 3 /117. BD*( 1) B 5 - N 11 2.03 7.16 0.108 17. CR ( 1) B 3 /118. BD*( 1) N 7 - H 8 0.95 7.14 0.074 17. CR ( 1) B 3 /120. BD*( 1) N 11 - H 12 0.95 7.14 0.074 18. CR ( 1) B 5 /109. BD*( 1) B 1 - N 9 2.03 7.16 0.108 18. CR ( 1) B 5 /112. BD*( 1) B 3 - N 11 2.03 7.16 0.108 18. CR ( 1) B 5 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 18. CR ( 1) B 5 /120. BD*( 1) N 11 - H 12 0.95 7.14 0.074 19. CR ( 1) N 7 / 23. RY*( 2) B 1 1.82 14.56 0.145 19. CR ( 1) N 7 / 37. RY*( 2) B 3 1.82 14.56 0.145 19. CR ( 1) N 7 /107. BD*( 1) B 1 - N 7 0.75 14.64 0.094 19. CR ( 1) N 7 /111. BD*( 1) B 3 - N 7 0.75 14.64 0.094 20. CR ( 1) N 9 / 23. RY*( 2) B 1 1.82 14.56 0.145 20. CR ( 1) N 9 / 51. RY*( 2) B 5 1.82 14.56 0.145 20. CR ( 1) N 9 /109. BD*( 1) B 1 - N 9 0.75 14.64 0.094 20. CR ( 1) N 9 /115. BD*( 1) B 5 - N 9 0.75 14.64 0.094 21. CR ( 1) N 11 / 37. RY*( 2) B 3 1.82 14.56 0.145 21. CR ( 1) N 11 / 51. RY*( 2) B 5 1.82 14.56 0.145 21. CR ( 1) N 11 /112. BD*( 1) B 3 - N 11 0.75 14.64 0.094 21. CR ( 1) N 11 /117. BD*( 1) B 5 - N 11 0.75 14.64 0.094 108. BD*( 2) B 1 - N 7 / 24. RY*( 3) B 1 0.52 1.51 0.084 108. BD*( 2) B 1 - N 7 / 28. RY*( 7) B 1 1.60 0.75 0.104 113. BD*( 2) B 3 - N 11 / 38. RY*( 3) B 3 0.52 1.51 0.084 113. BD*( 2) B 3 - N 11 / 42. RY*( 7) B 3 1.60 0.75 0.104 116. BD*( 2) B 5 - N 9 / 52. RY*( 3) B 5 0.52 1.51 0.084 116. BD*( 2) B 5 - N 9 / 56. RY*( 7) B 5 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) B 1 - H 2 1.98670 -0.40386 111(v),115(v),64(v),78(v) 2. BD ( 1) B 1 - N 7 1.98437 -0.68877 111(g),119(v),118(g),110(v) 37(v),112(v) 3. BD ( 2) B 1 - N 7 1.82089 -0.27143 113(v),42(v),38(v),75(v) 108(g) 4. BD ( 1) B 1 - N 9 1.98437 -0.68877 115(g),118(v),119(g),114(v) 51(v),117(v) 5. BD ( 1) B 3 - H 4 1.98670 -0.40386 107(v),117(v),64(v),92(v) 6. BD ( 1) B 3 - N 7 1.98437 -0.68877 107(g),120(v),118(g),106(v) 23(v),109(v) 7. BD ( 1) B 3 - N 11 1.98437 -0.68877 117(g),118(v),120(g),114(v) 51(v),115(v) 8. BD ( 2) B 3 - N 11 1.82088 -0.27142 116(v),56(v),52(v),103(v) 113(g) 9. BD ( 1) B 5 - H 6 1.98670 -0.40386 109(v),112(v),78(v),92(v) 10. BD ( 1) B 5 - N 9 1.98437 -0.68877 109(g),120(v),119(g),106(v) 23(v),107(v) 11. BD ( 2) B 5 - N 9 1.82090 -0.27142 108(v),28(v),24(v),89(v) 116(g) 12. BD ( 1) B 5 - N 11 1.98437 -0.68877 112(g),119(v),120(g),110(v) 37(v),111(v) 13. BD ( 1) N 7 - H 8 1.98494 -0.61487 109(v),112(v),107(g),111(g) 22(v),36(v) 14. BD ( 1) N 9 - H 10 1.98494 -0.61487 107(v),117(v),115(g),109(g) 22(v),50(v) 15. BD ( 1) N 11 - H 12 1.98494 -0.61487 111(v),115(v),117(g),112(g) 36(v),50(v) 16. CR ( 1) B 1 1.99917 -6.65245 111(v),115(v),118(v),119(v) 17. CR ( 1) B 3 1.99917 -6.65245 107(v),117(v),118(v),120(v) 18. CR ( 1) B 5 1.99917 -6.65245 109(v),112(v),119(v),120(v) 19. CR ( 1) N 7 1.99943 -14.13094 23(v),37(v),107(g),111(g) 20. CR ( 1) N 9 1.99943 -14.13094 51(v),23(v),109(g),115(g) 21. CR ( 1) N 11 1.99943 -14.13094 51(v),37(v),112(g),117(g) 22. RY*( 1) B 1 0.00332 0.91863 23. RY*( 2) B 1 0.00273 0.42621 24. RY*( 3) B 1 0.00202 1.57582 25. RY*( 4) B 1 0.00072 0.92319 26. RY*( 5) B 1 0.00042 2.00901 27. RY*( 6) B 1 0.00021 2.78004 28. RY*( 7) B 1 0.00012 0.81065 29. RY*( 8) B 1 0.00000 2.20868 30. RY*( 9) B 1 0.00001 1.84912 31. RY*( 10) B 1 0.00000 1.14389 32. RY*( 1) H 2 0.00025 0.73518 33. RY*( 2) H 2 0.00001 2.22592 34. RY*( 3) H 2 0.00001 2.82194 35. RY*( 4) H 2 0.00001 2.54014 36. RY*( 1) B 3 0.00332 0.91863 37. RY*( 2) B 3 0.00273 0.42621 38. RY*( 3) B 3 0.00202 1.57578 39. RY*( 4) B 3 0.00072 0.92319 40. RY*( 5) B 3 0.00042 2.00901 41. RY*( 6) B 3 0.00021 2.78004 42. RY*( 7) B 3 0.00012 0.81069 43. RY*( 8) B 3 0.00000 2.20868 44. RY*( 9) B 3 0.00001 1.84912 45. RY*( 10) B 3 0.00000 1.14389 46. RY*( 1) H 4 0.00025 0.73518 47. RY*( 2) H 4 0.00001 2.22592 48. RY*( 3) H 4 0.00001 2.82194 49. RY*( 4) H 4 0.00001 2.54014 50. RY*( 1) B 5 0.00332 0.91860 51. RY*( 2) B 5 0.00273 0.42621 52. RY*( 3) B 5 0.00202 1.57580 53. RY*( 4) B 5 0.00072 0.92310 54. RY*( 5) B 5 0.00042 2.00900 55. RY*( 6) B 5 0.00021 2.78006 56. RY*( 7) B 5 0.00012 0.81062 57. RY*( 8) B 5 0.00000 1.14387 58. RY*( 9) B 5 0.00001 2.01645 59. RY*( 10) B 5 0.00000 2.04121 60. RY*( 1) H 6 0.00025 0.73517 61. RY*( 2) H 6 0.00001 2.22592 62. RY*( 3) H 6 0.00001 2.39942 63. RY*( 4) H 6 0.00001 2.96267 64. RY*( 1) N 7 0.00156 1.47239 65. RY*( 2) N 7 0.00095 1.19034 66. RY*( 3) N 7 0.00010 2.12694 67. RY*( 4) N 7 0.00009 1.25375 68. RY*( 5) N 7 0.00004 1.98329 69. RY*( 6) N 7 0.00003 2.50513 70. RY*( 7) N 7 0.00002 3.40469 71. RY*( 8) N 7 0.00001 2.34432 72. RY*( 9) N 7 0.00001 2.40554 73. RY*( 10) N 7 0.00000 1.51030 74. RY*( 1) H 8 0.00102 0.69906 75. RY*( 2) H 8 0.00039 2.26812 76. RY*( 3) H 8 0.00035 2.51066 77. RY*( 4) H 8 0.00001 3.01250 78. RY*( 1) N 9 0.00156 1.47228 79. RY*( 2) N 9 0.00095 1.19034 80. RY*( 3) N 9 0.00010 2.12685 81. RY*( 4) N 9 0.00009 1.25326 82. RY*( 5) N 9 0.00004 1.98329 83. RY*( 6) N 9 0.00002 3.41098 84. RY*( 7) N 9 0.00001 2.48014 85. RY*( 8) N 9 0.00002 2.28908 86. RY*( 9) N 9 0.00002 2.47955 87. RY*( 10) N 9 0.00000 1.51078 88. RY*( 1) H 10 0.00102 0.69907 89. RY*( 2) H 10 0.00039 2.26812 90. RY*( 3) H 10 0.00035 2.51066 91. RY*( 4) H 10 0.00001 3.01249 92. RY*( 1) N 11 0.00156 1.47228 93. RY*( 2) N 11 0.00095 1.19034 94. RY*( 3) N 11 0.00010 2.12685 95. RY*( 4) N 11 0.00009 1.25326 96. RY*( 5) N 11 0.00004 1.98329 97. RY*( 6) N 11 0.00002 3.41098 98. RY*( 7) N 11 0.00001 2.48014 99. RY*( 8) N 11 0.00002 2.28908 100. RY*( 9) N 11 0.00002 2.47955 101. RY*( 10) N 11 0.00000 1.51078 102. RY*( 1) H 12 0.00102 0.69907 103. RY*( 2) H 12 0.00039 2.26812 104. RY*( 3) H 12 0.00035 2.51066 105. RY*( 4) H 12 0.00001 3.01249 106. BD*( 1) B 1 - H 2 0.00615 0.50949 107. BD*( 1) B 1 - N 7 0.01540 0.50528 108. BD*( 2) B 1 - N 7 0.17642 0.06323 113(v),116(v),28(g),24(g) 109. BD*( 1) B 1 - N 9 0.01540 0.50529 110. BD*( 1) B 3 - H 4 0.00615 0.50949 111. BD*( 1) B 3 - N 7 0.01540 0.50528 112. BD*( 1) B 3 - N 11 0.01540 0.50529 113. BD*( 2) B 3 - N 11 0.17643 0.06324 108(v),116(v),42(g),38(g) 114. BD*( 1) B 5 - H 6 0.00615 0.50950 115. BD*( 1) B 5 - N 9 0.01540 0.50528 116. BD*( 2) B 5 - N 9 0.17644 0.06323 108(v),113(v),56(g),52(g) 117. BD*( 1) B 5 - N 11 0.01540 0.50528 118. BD*( 1) N 7 - H 8 0.01234 0.49146 119. BD*( 1) N 9 - H 10 0.01234 0.49146 120. BD*( 1) N 11 - H 12 0.01234 0.49146 ------------------------------- Total Lewis 41.27960 ( 98.2848%) Valence non-Lewis 0.67713 ( 1.6122%) Rydberg non-Lewis 0.04327 ( 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 --- -9.5469 -0.0004 0.0007 0.0010 4.2777 11.8176 Low frequencies --- 288.5478 290.5350 404.2742 Diagonal vibrational polarizability: 14.1553836 7.3601294 7.3620787 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 -- 288.5477 290.5350 404.2738 Red. masses -- 2.9293 2.9266 1.9271 Frc consts -- 0.1437 0.1455 0.1856 IR Inten -- 0.0000 0.0000 23.7442 Atom AN X Y Z X Y Z X Y Z 1 5 -0.20 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 2 1 -0.60 0.00 0.00 -0.35 0.00 0.00 0.53 0.00 0.00 3 5 0.20 0.00 0.00 -0.11 0.00 0.00 0.10 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 5 0.00 0.00 0.00 0.23 0.00 0.00 0.10 0.00 0.00 6 1 0.00 0.00 0.00 0.70 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 1 0.00 0.00 0.00 0.27 0.00 0.00 0.16 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 1 0.23 0.00 0.00 -0.13 0.00 0.00 0.16 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 1 -0.23 0.00 0.00 -0.13 0.00 0.00 0.16 0.00 0.00 4 5 6 B2 A1 A2 Frequencies -- 525.0826 525.1308 708.5225 Red. masses -- 6.4543 6.4517 1.1571 Frc consts -- 1.0485 1.0482 0.3423 IR Inten -- 0.6360 0.6349 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.24 0.21 0.00 0.21 -0.01 0.05 0.00 0.00 2 1 0.00 0.33 0.05 0.00 0.05 0.28 -0.12 0.00 0.00 3 5 0.00 0.24 -0.21 0.00 -0.21 -0.01 -0.05 0.00 0.00 4 1 0.00 0.33 -0.05 0.00 -0.05 0.28 0.12 0.00 0.00 5 5 0.00 -0.13 0.00 0.00 0.00 0.36 0.00 0.00 0.00 6 1 0.00 0.25 0.00 0.00 0.00 0.36 0.00 0.00 0.00 7 7 0.00 0.18 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 8 1 0.00 -0.18 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 9 7 0.00 -0.23 0.24 0.00 0.24 0.04 0.06 0.00 0.00 10 1 0.00 -0.32 0.08 0.00 0.08 -0.22 -0.69 0.00 0.00 11 7 0.00 -0.23 -0.24 0.00 -0.24 0.04 -0.06 0.00 0.00 12 1 0.00 -0.32 -0.08 0.00 -0.08 -0.22 0.69 0.00 0.00 7 8 9 B1 B1 A1 Frequencies -- 710.6633 731.9354 864.5480 Red. masses -- 1.1575 1.2612 7.4069 Frc consts -- 0.3444 0.3981 3.2618 IR Inten -- 0.2313 59.9225 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.02 0.00 0.00 -0.09 0.00 0.00 0.00 0.01 0.00 2 1 -0.06 0.00 0.00 0.09 0.00 0.00 0.00 0.02 0.01 3 5 0.02 0.00 0.00 -0.09 0.00 0.00 0.00 -0.01 0.00 4 1 -0.06 0.00 0.00 0.09 0.00 0.00 0.00 -0.02 0.01 5 5 -0.06 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 6 1 0.14 0.00 0.00 0.07 0.00 0.00 0.00 0.00 -0.02 7 7 0.08 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.40 8 1 -0.77 0.00 0.00 0.61 0.00 0.00 0.00 0.00 0.41 9 7 -0.04 0.00 0.00 0.03 0.00 0.00 0.00 0.35 -0.20 10 1 0.43 0.00 0.00 0.54 0.00 0.00 0.00 0.36 -0.20 11 7 -0.04 0.00 0.00 0.03 0.00 0.00 0.00 -0.35 -0.20 12 1 0.43 0.00 0.00 0.54 0.00 0.00 0.00 -0.36 -0.20 10 11 12 A2 B1 B1 Frequencies -- 927.8366 928.1507 937.2298 Red. masses -- 1.4789 1.4795 1.4553 Frc consts -- 0.7501 0.7510 0.7532 IR Inten -- 0.0000 0.0002 235.7738 Atom AN X Y Z X Y Z X Y Z 1 5 0.14 0.00 0.00 0.08 0.00 0.00 0.10 0.00 0.00 2 1 -0.67 0.00 0.00 -0.39 0.00 0.00 -0.49 0.00 0.00 3 5 -0.14 0.00 0.00 0.08 0.00 0.00 0.10 0.00 0.00 4 1 0.67 0.00 0.00 -0.39 0.00 0.00 -0.49 0.00 0.00 5 5 0.00 0.00 0.00 -0.17 0.00 0.00 0.10 0.00 0.00 6 1 0.00 0.00 0.00 0.78 0.00 0.00 -0.49 0.00 0.00 7 7 0.00 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 8 1 0.00 0.00 0.00 0.18 0.00 0.00 0.28 0.00 0.00 9 7 -0.05 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 10 1 0.16 0.00 0.00 -0.09 0.00 0.00 0.27 0.00 0.00 11 7 0.05 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 12 1 -0.16 0.00 0.00 -0.09 0.00 0.00 0.27 0.00 0.00 13 14 15 A1 B2 A1 Frequencies -- 944.7636 944.8962 945.0514 Red. masses -- 1.6537 1.6471 5.6529 Frc consts -- 0.8697 0.8664 2.9746 IR Inten -- 0.0039 0.0040 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.09 0.06 0.00 -0.07 -0.10 0.00 0.35 0.19 2 1 0.00 -0.35 0.50 0.00 0.07 -0.36 0.00 0.41 0.14 3 5 0.00 0.09 0.06 0.00 -0.07 0.10 0.00 -0.35 0.19 4 1 0.00 0.35 0.50 0.00 0.07 0.36 0.00 -0.41 0.14 5 5 0.00 0.00 -0.15 0.00 0.11 0.00 0.00 0.00 -0.38 6 1 0.00 0.00 -0.15 0.00 0.70 0.00 0.00 0.00 -0.40 7 7 0.00 0.00 -0.09 0.00 0.05 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.10 0.00 0.32 0.00 0.00 0.00 0.02 9 7 0.00 0.06 0.01 0.00 -0.05 0.06 0.00 -0.01 0.00 10 1 0.00 0.18 0.22 0.00 0.01 0.18 0.00 -0.01 -0.03 11 7 0.00 -0.06 0.01 0.00 -0.05 -0.06 0.00 0.01 0.00 12 1 0.00 -0.18 0.22 0.00 0.01 -0.18 0.00 0.01 -0.03 16 17 18 B2 A1 B2 Frequencies -- 1052.1966 1080.6501 1080.8802 Red. masses -- 1.0305 1.2583 1.2588 Frc consts -- 0.6722 0.8658 0.8665 IR Inten -- 0.0000 0.2032 0.2026 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.05 -0.01 2 1 0.00 -0.25 0.42 0.00 0.20 -0.40 0.00 -0.17 0.20 3 5 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 -0.05 0.01 4 1 0.00 -0.25 -0.42 0.00 -0.20 -0.40 0.00 -0.17 -0.20 5 5 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.02 0.00 6 1 0.00 0.49 0.00 0.00 0.00 -0.05 0.00 -0.52 0.00 7 7 0.00 0.02 0.00 0.00 0.00 -0.04 0.00 0.10 0.00 8 1 0.00 0.30 0.00 0.00 0.00 -0.04 0.00 0.62 0.00 9 7 0.00 -0.01 -0.02 0.00 0.06 0.06 0.00 0.00 0.06 10 1 0.00 -0.15 -0.26 0.00 0.28 0.45 0.00 0.13 0.28 11 7 0.00 -0.01 0.02 0.00 -0.06 0.06 0.00 0.00 -0.06 12 1 0.00 -0.15 0.26 0.00 -0.28 0.45 0.00 0.13 -0.28 19 20 21 B2 B2 B2 Frequencies -- 1245.7221 1314.0004 1400.3194 Red. masses -- 4.3103 1.4721 1.9467 Frc consts -- 3.9409 1.4976 2.2491 IR Inten -- 0.0001 0.0001 10.6399 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.01 -0.12 2 1 0.00 0.14 -0.25 0.00 0.12 -0.21 0.00 -0.19 0.16 3 5 0.00 -0.14 -0.25 0.00 0.01 0.01 0.00 -0.01 0.12 4 1 0.00 0.14 0.25 0.00 0.12 0.21 0.00 -0.19 -0.16 5 5 0.00 0.29 0.00 0.00 -0.01 0.00 0.00 0.20 0.00 6 1 0.00 -0.29 0.00 0.00 -0.25 0.00 0.00 -0.47 0.00 7 7 0.00 0.15 0.00 0.00 -0.11 0.00 0.00 0.07 0.00 8 1 0.00 0.39 0.00 0.00 0.51 0.00 0.00 -0.61 0.00 9 7 0.00 -0.07 -0.13 0.00 0.05 0.09 0.00 -0.04 0.07 10 1 0.00 -0.19 -0.33 0.00 -0.26 -0.44 0.00 -0.22 -0.22 11 7 0.00 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.04 -0.07 12 1 0.00 -0.19 0.33 0.00 -0.26 0.44 0.00 -0.22 0.22 22 23 24 A1 A1 B2 Frequencies -- 1400.3333 1492.2733 1492.5557 Red. masses -- 1.9457 4.2470 4.2400 Frc consts -- 2.2479 5.5722 5.5652 IR Inten -- 10.4447 494.4570 494.2219 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.12 -0.13 0.00 -0.04 0.24 0.00 0.20 -0.04 2 1 0.00 -0.16 0.37 0.00 0.19 -0.14 0.00 0.09 0.19 3 5 0.00 -0.12 -0.13 0.00 0.04 0.24 0.00 0.20 0.04 4 1 0.00 0.16 0.37 0.00 -0.19 -0.14 0.00 0.09 -0.19 5 5 0.00 0.00 0.08 0.00 0.00 0.17 0.00 0.27 0.00 6 1 0.00 0.00 0.10 0.00 0.00 0.20 0.00 -0.25 0.00 7 7 0.00 0.00 0.08 0.00 0.00 -0.09 0.00 -0.28 0.00 8 1 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.61 0.00 9 7 0.00 -0.07 -0.03 0.00 -0.08 -0.24 0.00 -0.14 -0.08 10 1 0.00 0.23 0.48 0.00 0.30 0.43 0.00 0.08 0.30 11 7 0.00 0.07 -0.03 0.00 0.08 -0.24 0.00 -0.14 0.08 12 1 0.00 -0.23 0.48 0.00 -0.30 0.43 0.00 0.08 -0.30 25 26 27 A1 B2 A1 Frequencies -- 2639.7268 2639.7300 2649.6575 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5107 4.5108 4.5540 IR Inten -- 283.7701 283.8664 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.03 -0.02 0.00 -0.06 -0.03 0.00 0.05 0.03 2 1 0.00 0.35 0.20 0.00 0.61 0.35 0.00 -0.50 -0.29 3 5 0.00 0.03 -0.02 0.00 -0.06 0.03 0.00 -0.05 0.03 4 1 0.00 -0.35 0.20 0.00 0.61 -0.35 0.00 0.50 -0.29 5 5 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.06 6 1 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.57 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 28 29 30 A1 B2 A1 Frequencies -- 3641.8251 3643.6211 3643.6773 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4145 8.4174 8.4177 IR Inten -- 0.0187 39.7994 39.7833 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.06 8 1 0.00 0.00 0.56 0.00 0.00 0.00 0.00 0.00 0.83 9 7 0.00 -0.04 0.02 0.00 0.04 -0.03 0.00 0.03 -0.01 10 1 0.00 0.51 -0.29 0.00 -0.61 0.35 0.00 -0.34 0.20 11 7 0.00 0.04 0.02 0.00 0.04 0.03 0.00 -0.03 -0.01 12 1 0.00 -0.51 -0.29 0.00 -0.61 -0.35 0.00 0.34 0.20 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 5 and mass 11.00931 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 5 and mass 11.00931 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 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.52404 342.52416 685.04820 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.25287 0.25287 0.12643 Rotational constants (GHZ): 5.26895 5.26895 2.63447 Zero-point vibrational energy 245798.7 (Joules/Mol) 58.74730 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.16 418.01 581.66 755.48 755.55 (Kelvin) 1019.40 1022.48 1053.09 1243.89 1334.95 1335.40 1348.46 1359.30 1359.49 1359.72 1513.87 1554.81 1555.14 1792.31 1890.55 2014.74 2014.76 2147.05 2147.45 3797.97 3797.98 3812.26 5239.77 5242.35 5242.43 Zero-point correction= 0.093620 (Hartree/Particle) Thermal correction to Energy= 0.098831 Thermal correction to Enthalpy= 0.099775 Thermal correction to Gibbs Free Energy= 0.066148 Sum of electronic and zero-point Energies= -242.590979 Sum of electronic and thermal Energies= -242.585768 Sum of electronic and thermal Enthalpies= -242.584823 Sum of electronic and thermal Free Energies= -242.618450 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.017 20.444 70.773 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 24.511 Vibrational 60.240 14.483 7.169 Vibration 1 0.685 1.695 1.482 Vibration 2 0.687 1.691 1.471 Vibration 3 0.769 1.461 0.947 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.375010D-30 -30.425957 -70.058355 Total V=0 0.432578D+13 12.636064 29.095613 Vib (Bot) 0.257523D-42 -42.589184 -98.065219 Vib (Bot) 1 0.663268D+00 -0.178311 -0.410576 Vib (Bot) 2 0.658019D+00 -0.181762 -0.418522 Vib (Bot) 3 0.439497D+00 -0.357044 -0.822125 Vib (Bot) 4 0.305972D+00 -0.514319 -1.184263 Vib (Bot) 5 0.305930D+00 -0.514378 -1.184399 Vib (V=0) 0.297055D+01 0.472837 1.088748 Vib (V=0) 1 0.133062D+01 0.124053 0.285643 Vib (V=0) 2 0.132643D+01 0.122685 0.282492 Vib (V=0) 3 0.116570D+01 0.066587 0.153322 Vib (V=0) 4 0.108619D+01 0.035906 0.082676 Vib (V=0) 5 0.108617D+01 0.035897 0.082656 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.507421D+05 4.705368 10.834510 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000007429 0.000025480 0.000000000 2 1 0.000006044 0.000003324 0.000000000 3 5 -0.000007429 0.000025480 0.000000000 4 1 -0.000006044 0.000003324 0.000000000 5 5 0.000000000 -0.000026865 0.000000000 6 1 0.000000000 -0.000007507 0.000000000 7 7 0.000000000 -0.000011661 0.000000000 8 1 0.000000000 -0.000003871 0.000000000 9 7 -0.000013082 0.000001102 0.000000000 10 1 0.000000627 -0.000004954 0.000000000 11 7 0.000013082 0.000001102 0.000000000 12 1 -0.000000627 -0.000004954 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026865 RMS 0.000008863 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 --- 0.00857 0.00867 0.01377 0.02650 0.03932 Eigenvalues --- 0.03934 0.04351 0.04709 0.04729 0.05458 Eigenvalues --- 0.05460 0.08139 0.08141 0.13844 0.16549 Eigenvalues --- 0.16601 0.17012 0.17471 0.22385 0.32864 Eigenvalues --- 0.32869 0.60002 0.60017 0.71518 0.74261 Eigenvalues --- 0.99796 0.99834 1.15168 1.15177 1.15403 Angle between quadratic step and forces= 41.67 degrees. ClnCor: largest displacement from symmetrization is 2.84D-13 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.89D-29 for atom 6. TrRot= 0.000000 0.000004 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 2.37425 0.00001 0.00000 0.00003 0.00003 2.37428 Y1 1.37078 0.00003 0.00000 0.00006 0.00006 1.37084 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 4.33014 0.00001 0.00000 0.00006 0.00006 4.33020 Y2 2.50001 0.00000 0.00000 0.00005 0.00006 2.50007 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -2.37425 -0.00001 0.00000 -0.00003 -0.00003 -2.37428 Y3 1.37078 0.00003 0.00000 0.00006 0.00006 1.37084 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -4.33014 -0.00001 0.00000 -0.00006 -0.00006 -4.33020 Y4 2.50001 0.00000 0.00000 0.00005 0.00006 2.50007 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.74155 -0.00003 0.00000 -0.00010 -0.00009 -2.74165 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 -5.00002 -0.00001 0.00000 -0.00012 -0.00012 -5.00013 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 2.66353 -0.00001 0.00000 0.00000 0.00000 2.66354 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 4.57158 0.00000 0.00000 -0.00001 0.00000 4.57158 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.30669 -0.00001 0.00000 -0.00004 -0.00004 2.30665 Y9 -1.33177 0.00000 0.00000 0.00001 0.00001 -1.33176 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 3.95910 0.00000 0.00000 -0.00005 -0.00005 3.95905 Y10 -2.28579 0.00000 0.00000 -0.00003 -0.00003 -2.28582 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.30669 0.00001 0.00000 0.00004 0.00004 -2.30665 Y11 -1.33177 0.00000 0.00000 0.00001 0.00001 -1.33176 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -3.95910 0.00000 0.00000 0.00005 0.00005 -3.95905 Y12 -2.28579 0.00000 0.00000 -0.00003 -0.00003 -2.28582 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000117 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-4.711272D-09 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 23 15:11:12 2018.