Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4120. 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 09-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\kt916\Computational Labs\2nd Year Inorganic Labs\Proje ctAromaticity\KT_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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. -2.6459 0. H 2.09511 -1.20961 0. H 2.29141 1.32295 0. H 0. 2.41922 0. H -2.29141 1.32295 0. H -2.09511 -1.20961 0. B -1.25657 0.72548 0. B 1.25657 0.72548 0. B 0. -1.45096 0. N 0. 1.40948 0. N 1.22065 -0.70474 0. N -1.22065 -0.70474 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -2.645896 0.000000 2 1 0 2.095109 -1.209612 0.000000 3 1 0 2.291413 1.322948 0.000000 4 1 0 0.000000 2.419224 0.000000 5 1 0 -2.291413 1.322948 0.000000 6 1 0 -2.095109 -1.209612 0.000000 7 5 0 -1.256568 0.725480 0.000000 8 5 0 1.256568 0.725480 0.000000 9 5 0 0.000000 -1.450960 0.000000 10 7 0 0.000000 1.409484 0.000000 11 7 0 1.220649 -0.704742 0.000000 12 7 0 -1.220649 -0.704742 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540156 0.000000 3 H 4.582826 2.540157 0.000000 4 H 5.065120 4.190219 2.540156 0.000000 5 H 4.582826 5.065119 4.582826 2.540156 0.000000 6 H 2.540156 4.190218 5.065119 4.190219 2.540157 7 B 3.597935 3.870183 3.597935 2.108965 1.194936 8 B 3.597935 2.108965 1.194936 2.108965 3.597935 9 B 1.194936 2.108964 3.597935 3.870184 3.597935 10 N 4.055380 3.353975 2.293046 1.009740 2.293046 11 N 2.293047 1.009740 2.293047 3.353975 4.055380 12 N 2.293047 3.353974 4.055380 3.353975 2.293047 6 7 8 9 10 6 H 0.000000 7 B 2.108965 0.000000 8 B 3.870183 2.513136 0.000000 9 B 2.108964 2.513136 2.513136 0.000000 10 N 3.353975 1.430673 1.430673 2.860444 0.000000 11 N 3.353974 2.860444 1.430673 1.430673 2.441298 12 N 1.009740 1.430673 2.860444 1.430673 2.441298 11 12 11 N 0.000000 12 N 2.441298 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -2.645896 0.000000 2 1 0 2.095109 -1.209612 0.000000 3 1 0 2.291413 1.322948 0.000000 4 1 0 0.000000 2.419224 0.000000 5 1 0 -2.291413 1.322948 0.000000 6 1 0 -2.095109 -1.209612 0.000000 7 5 0 -1.256568 0.725480 0.000000 8 5 0 1.256568 0.725480 0.000000 9 5 0 0.000000 -1.450960 0.000000 10 7 0 0.000000 1.409484 0.000000 11 7 0 1.220649 -0.704742 0.000000 12 7 0 -1.220649 -0.704742 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684111 5.2684111 2.6342055 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7429175351 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33473238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684599089 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33414918. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.45D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 5.80D+00 6.87D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.86D-01 8.93D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.34D-03 9.40D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 2.47D-05 8.62D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.27D-07 5.03D-05. 11 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 4.37D-10 4.23D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 5.89D-13 1.24D-07. InvSVY: IOpt=1 It= 1 EMax= 1.48D-15 Solved reduced A of dimension 104 with 15 vectors. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88852 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27591 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12495 0.16900 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28696 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42103 0.45498 0.45498 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63673 0.67010 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79018 0.79018 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87426 0.88027 0.88495 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07219 1.09347 Alpha virt. eigenvalues -- 1.11082 1.12903 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30854 1.30854 1.31028 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49851 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80265 1.80265 1.84795 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98904 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29922 2.32516 2.33070 2.33070 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35656 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49616 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73525 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11327 3.14820 3.14820 3.15237 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56572 3.62912 3.62912 Alpha virt. eigenvalues -- 4.02027 4.16618 4.16618 4.31300 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 1 1 H 1S 0.00000 -0.00001 0.00001 -0.00061 -0.00059 2 2S 0.00000 0.00000 0.00006 0.00411 -0.00036 3 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00017 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00015 -0.00009 0.00014 -0.00023 0.00001 7 2S -0.00027 0.00016 -0.00033 0.00026 0.00023 8 3PX 0.00007 -0.00004 0.00003 -0.00021 -0.00034 9 3PY -0.00004 0.00002 -0.00002 0.00012 -0.00036 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00030 12 2S 0.00000 0.00000 0.00006 0.00411 0.00018 13 3PX 0.00001 0.00001 0.00002 0.00001 0.00011 14 3PY 0.00001 0.00000 0.00001 0.00001 -0.00003 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00017 0.00014 -0.00023 -0.00003 17 2S 0.00000 -0.00031 -0.00033 0.00026 -0.00046 18 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00009 0.00004 -0.00024 0.00024 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00001 0.00000 0.00001 -0.00061 0.00030 22 2S 0.00000 0.00000 0.00006 0.00411 0.00018 23 3PX 0.00001 -0.00001 -0.00002 -0.00001 -0.00011 24 3PY -0.00001 0.00000 0.00001 0.00001 -0.00003 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00015 -0.00009 0.00014 -0.00023 0.00001 27 2S 0.00027 0.00016 -0.00033 0.00026 0.00023 28 3PX 0.00007 0.00004 -0.00003 0.00021 0.00034 29 3PY 0.00004 0.00002 -0.00002 0.00012 -0.00036 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.57325 -0.40529 32 2S -0.00010 0.00006 0.00022 0.03277 -0.02308 33 2PX -0.00001 0.00028 0.00025 0.00139 -0.00054 34 2PY 0.00028 0.00032 -0.00015 -0.00080 0.00042 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00041 -0.00024 -0.00054 -0.00460 0.00487 37 3PX 0.00002 -0.00022 -0.00007 0.00490 0.00169 38 3PY -0.00022 -0.00023 0.00004 -0.00283 -0.00004 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00002 0.00019 0.00011 -0.00456 0.00350 41 4YY -0.00021 -0.00008 0.00021 -0.00478 0.00386 42 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 0.00419 43 4XY 0.00000 0.00013 0.00009 -0.00022 -0.00040 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00001 0.57325 -0.40529 47 2S 0.00010 0.00006 0.00022 0.03277 -0.02308 48 2PX -0.00001 -0.00028 -0.00025 -0.00139 0.00054 49 2PY -0.00028 0.00032 -0.00015 -0.00080 0.00042 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00041 -0.00024 -0.00054 -0.00460 0.00487 52 3PX 0.00002 0.00022 0.00007 -0.00490 -0.00169 53 3PY 0.00022 -0.00023 0.00004 -0.00283 -0.00004 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00002 0.00019 0.00011 -0.00456 0.00350 56 4YY 0.00021 -0.00008 0.00021 -0.00478 0.00386 57 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 0.00419 58 4XY 0.00000 -0.00013 -0.00009 0.00022 0.00040 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00001 0.57325 0.81057 62 2S 0.00000 -0.00012 0.00022 0.03277 0.04615 63 2PX 0.00048 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00017 0.00029 0.00160 0.00136 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00048 -0.00054 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0.00000 0.00000 0.00000 0.32852 100 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 101 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 102 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00001 0.00005 0.00000 0.00000 0.00000 107 2S -0.00031 -0.00111 0.00000 0.00000 0.00001 108 2PX -0.00124 -0.00198 0.00000 0.00000 0.00005 109 2PY 0.00000 0.00000 0.00038 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 111 3S -0.00109 -0.00396 0.00000 0.00000 0.00031 112 3PX -0.00396 -0.00414 0.00000 0.00000 0.00055 113 3PY 0.00000 0.00000 0.00207 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 115 4XX 0.00031 0.00055 0.00000 0.00000 0.00000 116 4YY -0.00005 -0.00009 0.00000 0.00000 0.00000 117 4ZZ -0.00001 -0.00004 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4YY 0.00049 102 4ZZ 0.00010 0.00060 103 4XY 0.00000 0.00000 0.00065 104 4XZ 0.00000 0.00000 0.00000 0.00007 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00005 -0.00001 0.00000 0.00000 0.00000 112 3PX -0.00009 -0.00004 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 N 1S 2.06025 107 2S -0.02568 0.38289 108 2PX 0.00000 0.00000 0.50630 109 2PY 0.00000 0.00000 0.00000 0.53799 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 111 3S -0.03114 0.30356 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.11308 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11647 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 115 4XX -0.00074 -0.00332 0.00000 0.00000 0.00000 116 4YY -0.00076 -0.00306 0.00000 0.00000 0.00000 117 4ZZ -0.00055 -0.00793 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 0.41248 112 3PX 0.00000 0.09580 113 3PY 0.00000 0.00000 0.09665 114 3PZ 0.00000 0.00000 0.00000 0.32852 115 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 116 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 117 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 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 0.00049 117 4ZZ 0.00010 0.00060 118 4XY 0.00000 0.00000 0.00065 119 4XZ 0.00000 0.00000 0.00000 0.00007 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 Gross orbital populations: 1 1 1 H 1S 0.52875 2 2S 0.55190 3 3PX 0.00042 4 3PY 0.00513 5 3PZ 0.00052 6 2 H 1S 0.52086 7 2S 0.20148 8 3PX 0.01221 9 3PY 0.00807 10 3PZ 0.00700 11 3 H 1S 0.52875 12 2S 0.55190 13 3PX 0.00395 14 3PY 0.00160 15 3PZ 0.00052 16 4 H 1S 0.52086 17 2S 0.20148 18 3PX 0.00600 19 3PY 0.01428 20 3PZ 0.00700 21 5 H 1S 0.52875 22 2S 0.55190 23 3PX 0.00395 24 3PY 0.00160 25 3PZ 0.00052 26 6 H 1S 0.52086 27 2S 0.20148 28 3PX 0.01221 29 3PY 0.00807 30 3PZ 0.00700 31 7 B 1S 1.99177 32 2S 0.54678 33 2PX 0.63447 34 2PY 0.61130 35 2PZ 0.25162 36 3S 0.24549 37 3PX 0.09913 38 3PY 0.05926 39 3PZ 0.16730 40 4XX 0.02597 41 4YY 0.02927 42 4ZZ -0.02133 43 4XY 0.02978 44 4XZ 0.00820 45 4YZ 0.01361 46 8 B 1S 1.99177 47 2S 0.54678 48 2PX 0.63447 49 2PY 0.61130 50 2PZ 0.25162 51 3S 0.24549 52 3PX 0.09913 53 3PY 0.05926 54 3PZ 0.16730 55 4XX 0.02597 56 4YY 0.02927 57 4ZZ -0.02133 58 4XY 0.02978 59 4XZ 0.00820 60 4YZ 0.01361 61 9 B 1S 1.99177 62 2S 0.54678 63 2PX 0.59972 64 2PY 0.64605 65 2PZ 0.25162 66 3S 0.24549 67 3PX 0.03932 68 3PY 0.11907 69 3PZ 0.16730 70 4XX 0.02927 71 4YY 0.02267 72 4ZZ -0.02133 73 4XY 0.03307 74 4XZ 0.01631 75 4YZ 0.00549 76 10 N 1S 1.99164 77 2S 0.77182 78 2PX 0.88744 79 2PY 0.80676 80 2PZ 0.86380 81 3S 0.79863 82 3PX 0.33532 83 3PY 0.35004 84 3PZ 0.68627 85 4XX -0.00295 86 4YY -0.00372 87 4ZZ -0.01870 88 4XY 0.00303 89 4XZ 0.00113 90 4YZ 0.00056 91 11 N 1S 1.99164 92 2S 0.77182 93 2PX 0.82693 94 2PY 0.86727 95 2PZ 0.86380 96 3S 0.79863 97 3PX 0.34636 98 3PY 0.33900 99 3PZ 0.68627 100 4XX -0.00543 101 4YY -0.00505 102 4ZZ -0.01870 103 4XY 0.00683 104 4XZ 0.00070 105 4YZ 0.00099 106 12 N 1S 1.99164 107 2S 0.77182 108 2PX 0.82693 109 2PY 0.86727 110 2PZ 0.86380 111 3S 0.79863 112 3PX 0.34636 113 3PY 0.33900 114 3PZ 0.68627 115 4XX -0.00543 116 4YY -0.00505 117 4ZZ -0.01870 118 4XY 0.00683 119 4XZ 0.00070 120 4YZ 0.00099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779581 -0.003445 -0.000098 0.000008 -0.000098 -0.003445 2 H -0.003445 0.455293 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779581 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455293 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779581 -0.003445 6 H -0.003445 -0.000107 0.000008 -0.000107 -0.003445 0.455293 7 B 0.002907 0.000832 0.002907 -0.030043 0.383124 -0.030043 8 B 0.002907 -0.030043 0.383124 -0.030043 0.002907 0.000832 9 B 0.383124 -0.030043 0.002907 0.000832 0.002907 -0.030043 10 N -0.000062 0.002242 -0.037326 0.356188 -0.037326 0.002242 11 N -0.037326 0.356188 -0.037326 0.002242 -0.000062 0.002242 12 N -0.037326 0.002242 -0.000062 0.002242 -0.037326 0.356188 7 8 9 10 11 12 1 H 0.002907 0.002907 0.383124 -0.000062 -0.037326 -0.037326 2 H 0.000832 -0.030043 -0.030043 0.002242 0.356188 0.002242 3 H 0.002907 0.383124 0.002907 -0.037326 -0.037326 -0.000062 4 H -0.030043 -0.030043 0.000832 0.356188 0.002242 0.002242 5 H 0.383124 0.002907 0.002907 -0.037326 -0.000062 -0.037326 6 H -0.030043 0.000832 -0.030043 0.002242 0.002242 0.356188 7 B 3.477662 -0.009026 -0.009026 0.460177 -0.017040 0.460177 8 B -0.009026 3.477662 -0.009026 0.460177 0.460177 -0.017040 9 B -0.009026 -0.009026 3.477662 -0.017040 0.460177 0.460177 10 N 0.460177 0.460177 -0.017040 6.335051 -0.026638 -0.026638 11 N -0.017040 0.460177 0.460177 -0.026638 6.335051 -0.026638 12 N 0.460177 -0.017040 0.460177 -0.026638 -0.026638 6.335051 Mulliken charges: 1 1 H -0.086727 2 H 0.250385 3 H -0.086727 4 H 0.250385 5 H -0.086727 6 H 0.250385 7 B 0.307390 8 B 0.307390 9 B 0.307390 10 N -0.471048 11 N -0.471048 12 N -0.471048 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220663 8 B 0.220663 9 B 0.220663 10 N -0.220663 11 N -0.220663 12 N -0.220663 APT charges: 1 1 H -0.206396 2 H 0.188877 3 H -0.206394 4 H 0.188872 5 H -0.206394 6 H 0.188877 7 B 0.837953 8 B 0.837953 9 B 0.837971 10 N -0.820434 11 N -0.820443 12 N -0.820443 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631559 8 B 0.631559 9 B 0.631575 10 N -0.631561 11 N -0.631566 12 N -0.631566 Electronic spatial extent (au): = 476.2631 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2433 YY= -33.2433 ZZ= -36.8218 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1928 YY= 1.1928 ZZ= -2.3856 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3918 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3918 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8714 YYYY= -303.8714 ZZZZ= -36.6061 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2905 XXZZ= -61.7558 YYZZ= -61.7558 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977429175351D+02 E-N=-9.594880449958D+02 KE= 2.403795864990D+02 Symmetry A1 KE= 1.512549707226D+02 Symmetry A2 KE= 2.950882016567D+00 Symmetry B1 KE= 8.093663575572D+01 Symmetry B2 KE= 5.237098004065D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315468 21.954832 2 (E')--O -14.315468 21.954832 3 (A1')--O -14.315465 21.954764 4 (A1')--O -6.746802 10.796651 5 (E')--O -6.746794 10.794927 6 (E')--O -6.746794 10.794927 7 (A1')--O -0.888516 1.824986 8 (E')--O -0.835123 1.979205 9 (E')--O -0.835123 1.979205 10 (A1')--O -0.551321 1.276468 11 (E')--O -0.524546 1.473065 12 (E')--O -0.524546 1.473065 13 (E')--O -0.434001 1.481282 14 (E')--O -0.434001 1.481282 15 (A2')--O -0.431976 1.596570 16 (A1')--O -0.386488 0.902869 17 (A2")--O -0.361299 1.143108 18 (E')--O -0.319947 1.188437 19 (E')--O -0.319947 1.188437 20 (E")--O -0.275906 1.475441 21 (E")--O -0.275906 1.475441 22 (E")--V 0.024217 1.052948 23 (E")--V 0.024217 1.052948 24 (A1')--V 0.089522 1.039945 25 (E')--V 0.118242 1.085608 26 (E')--V 0.118242 1.085608 27 (A2")--V 0.124946 1.392391 28 (A1')--V 0.169003 1.091882 29 (E')--V 0.196430 1.111784 30 (E')--V 0.196430 1.111784 31 (A2')--V 0.242526 0.752743 32 (E')--V 0.271827 1.069800 33 (E')--V 0.271827 1.069800 34 (A1')--V 0.286957 1.027080 35 (E')--V 0.345614 1.607846 36 (E')--V 0.345614 1.607846 37 (A2")--V 0.421031 1.588799 38 (E')--V 0.454979 1.253639 39 (E')--V 0.454979 1.253639 40 (E")--V 0.479113 1.517023 41 (E")--V 0.479113 1.517023 42 (A1')--V 0.500840 1.391350 43 (E')--V 0.553031 2.133033 44 (E')--V 0.553031 2.133033 45 (A1')--V 0.636735 3.007776 46 (A2')--V 0.670097 2.913793 47 (E')--V 0.763918 2.073334 48 (E')--V 0.763918 2.073334 49 (E")--V 0.790181 2.857762 50 (E")--V 0.790181 2.857762 51 (E')--V 0.838021 2.552398 52 (E')--V 0.838021 2.552398 53 (A1')--V 0.874260 1.927163 54 (A2")--V 0.880274 2.876438 55 (A1')--V 0.884951 2.846357 56 (E')--V 0.889111 2.602044 57 (E')--V 0.889111 2.602044 58 (A2')--V 1.020899 2.261563 59 (E')--V 1.072192 2.407028 60 (E')--V 1.072192 2.407028 61 (A1")--V 1.093471 2.039153 62 (A1')--V 1.110819 2.632553 63 (A2")--V 1.129027 2.032554 64 (E")--V 1.209577 2.101116 65 (E")--V 1.209577 2.101116 66 (E')--V 1.247118 2.313110 67 (E')--V 1.247118 2.313110 68 (E")--V 1.308544 2.291378 69 (E")--V 1.308544 2.291378 70 (A1')--V 1.310279 2.176812 71 (E')--V 1.421702 2.745393 72 (E')--V 1.421702 2.745393 73 (A1')--V 1.498515 2.514566 74 (A2')--V 1.662680 3.325406 75 (E')--V 1.744713 3.159517 76 (E')--V 1.744713 3.159517 77 (E')--V 1.802648 3.023601 78 (E')--V 1.802648 3.023601 79 (E")--V 1.847949 2.817966 80 (E")--V 1.847949 2.817966 81 (A2")--V 1.913974 2.886405 82 (E')--V 1.932774 3.310369 83 (E')--V 1.932774 3.310369 84 (A1')--V 1.989040 3.270352 85 (E")--V 2.148709 3.311192 86 (E")--V 2.148709 3.311192 87 (A2')--V 2.299216 3.603825 88 (A2")--V 2.325156 3.124082 89 (E')--V 2.330700 3.547974 90 (E')--V 2.330700 3.547974 91 (E")--V 2.347313 3.141234 92 (E")--V 2.347313 3.141234 93 (A1')--V 2.356565 3.796392 94 (E')--V 2.376926 3.711611 95 (E')--V 2.376926 3.711611 96 (A2')--V 2.441122 3.419809 97 (A1")--V 2.472437 3.627344 98 (E')--V 2.496157 3.783999 99 (E')--V 2.496157 3.783999 100 (E")--V 2.598354 3.553895 101 (E")--V 2.598354 3.553895 102 (E')--V 2.711190 4.140362 103 (E')--V 2.711190 4.140362 104 (A2")--V 2.735254 3.729301 105 (E')--V 2.900522 4.501329 106 (E')--V 2.900522 4.501329 107 (A1')--V 2.901290 4.661261 108 (A2')--V 3.113269 4.563995 109 (E')--V 3.148203 4.609145 110 (E')--V 3.148203 4.609145 111 (A1')--V 3.152367 5.005725 112 (E')--V 3.442171 5.692382 113 (E')--V 3.442171 5.692382 114 (A1')--V 3.565720 6.697039 115 (E')--V 3.629118 7.638152 116 (E')--V 3.629118 7.638152 117 (A1')--V 4.020272 7.867479 118 (E')--V 4.166182 9.795183 119 (E')--V 4.166182 9.795183 120 (A1')--V 4.313001 8.870599 Total kinetic energy from orbitals= 2.403795864990D+02 Exact polarizability: 62.446 0.000 62.446 0.000 0.000 27.641 Approx polarizability: 84.827 0.000 84.827 0.000 0.000 40.291 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.07585 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73747 3 H 1 px Ryd( 2p) 0.00001 2.39949 4 H 1 py Ryd( 2p) 0.00042 2.96324 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16528 7 H 2 S Ryd( 2S) 0.00101 0.62899 8 H 2 px Ryd( 2p) 0.00049 2.94724 9 H 2 py Ryd( 2p) 0.00040 2.65617 10 H 2 pz Ryd( 2p) 0.00039 2.26810 11 H 3 S Val( 1S) 1.07585 0.01000 12 H 3 S Ryd( 2S) 0.00025 0.73747 13 H 3 px Ryd( 2p) 0.00032 2.82231 14 H 3 py Ryd( 2p) 0.00011 2.54043 15 H 3 pz Ryd( 2p) 0.00001 2.22599 16 H 4 S Val( 1S) 0.56573 0.16528 17 H 4 S Ryd( 2S) 0.00101 0.62899 18 H 4 px Ryd( 2p) 0.00035 2.51063 19 H 4 py Ryd( 2p) 0.00053 3.09278 20 H 4 pz Ryd( 2p) 0.00039 2.26810 21 H 5 S Val( 1S) 1.07585 0.01000 22 H 5 S Ryd( 2S) 0.00025 0.73747 23 H 5 px Ryd( 2p) 0.00032 2.82231 24 H 5 py Ryd( 2p) 0.00011 2.54043 25 H 5 pz Ryd( 2p) 0.00001 2.22599 26 H 6 S Val( 1S) 0.56573 0.16528 27 H 6 S Ryd( 2S) 0.00101 0.62899 28 H 6 px Ryd( 2p) 0.00049 2.94724 29 H 6 py Ryd( 2p) 0.00040 2.65617 30 H 6 pz Ryd( 2p) 0.00039 2.26810 31 B 7 S Cor( 1S) 1.99917 -6.65184 32 B 7 S Val( 2S) 0.62940 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77014 34 B 7 S Ryd( 4S) 0.00018 3.14037 35 B 7 px Val( 2p) 0.68983 0.19761 36 B 7 px Ryd( 3p) 0.00365 0.57867 37 B 7 py Val( 2p) 0.54927 0.19360 38 B 7 py Ryd( 3p) 0.00446 0.49237 39 B 7 pz Val( 2p) 0.37017 0.01426 40 B 7 pz Ryd( 3p) 0.00048 0.44322 41 B 7 dxy Ryd( 3d) 0.00150 2.20027 42 B 7 dxz Ryd( 3d) 0.00072 1.52590 43 B 7 dyz Ryd( 3d) 0.00102 1.56178 44 B 7 dx2y2 Ryd( 3d) 0.00177 2.08651 45 B 7 dz2 Ryd( 3d) 0.00050 1.90433 46 B 8 S Cor( 1S) 1.99917 -6.65184 47 B 8 S Val( 2S) 0.62940 0.07001 48 B 8 S Ryd( 3S) 0.00092 0.77014 49 B 8 S Ryd( 4S) 0.00018 3.14037 50 B 8 px Val( 2p) 0.68983 0.19761 51 B 8 px Ryd( 3p) 0.00365 0.57867 52 B 8 py Val( 2p) 0.54927 0.19360 53 B 8 py Ryd( 3p) 0.00446 0.49237 54 B 8 pz Val( 2p) 0.37017 0.01426 55 B 8 pz Ryd( 3p) 0.00048 0.44322 56 B 8 dxy Ryd( 3d) 0.00150 2.20027 57 B 8 dxz Ryd( 3d) 0.00072 1.52590 58 B 8 dyz Ryd( 3d) 0.00102 1.56178 59 B 8 dx2y2 Ryd( 3d) 0.00177 2.08651 60 B 8 dz2 Ryd( 3d) 0.00050 1.90433 61 B 9 S Cor( 1S) 1.99917 -6.65184 62 B 9 S Val( 2S) 0.62940 0.07001 63 B 9 S Ryd( 3S) 0.00092 0.77014 64 B 9 S Ryd( 4S) 0.00018 3.14037 65 B 9 px Val( 2p) 0.47898 0.19159 66 B 9 px Ryd( 3p) 0.00486 0.44922 67 B 9 py Val( 2p) 0.76011 0.19962 68 B 9 py Ryd( 3p) 0.00325 0.62182 69 B 9 pz Val( 2p) 0.37017 0.01426 70 B 9 pz Ryd( 3p) 0.00048 0.44322 71 B 9 dxy Ryd( 3d) 0.00190 2.02964 72 B 9 dxz Ryd( 3d) 0.00117 1.57972 73 B 9 dyz Ryd( 3d) 0.00057 1.50796 74 B 9 dx2y2 Ryd( 3d) 0.00136 2.25714 75 B 9 dz2 Ryd( 3d) 0.00050 1.90433 76 N 10 S Cor( 1S) 1.99943 -14.13064 77 N 10 S Val( 2S) 1.38325 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59066 79 N 10 S Ryd( 4S) 0.00002 3.78954 80 N 10 px Val( 2p) 1.60172 -0.28166 81 N 10 px Ryd( 3p) 0.00094 1.15451 82 N 10 py Val( 2p) 1.48619 -0.22333 83 N 10 py Ryd( 3p) 0.00238 1.28100 84 N 10 pz Val( 2p) 1.62704 -0.22313 85 N 10 pz Ryd( 3p) 0.00005 0.82006 86 N 10 dxy Ryd( 3d) 0.00014 2.54160 87 N 10 dxz Ryd( 3d) 0.00004 1.98330 88 N 10 dyz Ryd( 3d) 0.00007 1.94397 89 N 10 dx2y2 Ryd( 3d) 0.00039 2.73149 90 N 10 dz2 Ryd( 3d) 0.00040 2.36136 91 N 11 S Cor( 1S) 1.99943 -14.13064 92 N 11 S Val( 2S) 1.38325 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59066 94 N 11 S Ryd( 4S) 0.00002 3.78954 95 N 11 px Val( 2p) 1.51507 -0.23791 96 N 11 px Ryd( 3p) 0.00202 1.24937 97 N 11 py Val( 2p) 1.57284 -0.26708 98 N 11 py Ryd( 3p) 0.00130 1.18613 99 N 11 pz Val( 2p) 1.62704 -0.22313 100 N 11 pz Ryd( 3p) 0.00005 0.82006 101 N 11 dxy Ryd( 3d) 0.00033 2.68402 102 N 11 dxz Ryd( 3d) 0.00006 1.95381 103 N 11 dyz Ryd( 3d) 0.00005 1.97347 104 N 11 dx2y2 Ryd( 3d) 0.00021 2.58907 105 N 11 dz2 Ryd( 3d) 0.00040 2.36136 106 N 12 S Cor( 1S) 1.99943 -14.13064 107 N 12 S Val( 2S) 1.38325 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59066 109 N 12 S Ryd( 4S) 0.00002 3.78954 110 N 12 px Val( 2p) 1.51507 -0.23791 111 N 12 px Ryd( 3p) 0.00202 1.24937 112 N 12 py Val( 2p) 1.57284 -0.26708 113 N 12 py Ryd( 3p) 0.00130 1.18613 114 N 12 pz Val( 2p) 1.62704 -0.22313 115 N 12 pz Ryd( 3p) 0.00005 0.82006 116 N 12 dxy Ryd( 3d) 0.00033 2.68402 117 N 12 dxz Ryd( 3d) 0.00006 1.95381 118 N 12 dyz Ryd( 3d) 0.00005 1.97347 119 N 12 dx2y2 Ryd( 3d) 0.00021 2.58907 120 N 12 dz2 Ryd( 3d) 0.00040 2.36136 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43198 0.00000 0.56573 0.00228 0.56802 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43198 0.00000 0.56573 0.00228 0.56802 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43198 0.00000 0.56573 0.00228 0.56802 B 7 0.74697 1.99917 2.23866 0.01521 4.25303 B 8 0.74697 1.99917 2.23866 0.01521 4.25303 B 9 0.74697 1.99917 2.23866 0.01521 4.25303 N 10 -1.10241 1.99943 6.09820 0.00478 8.10241 N 11 -1.10241 1.99943 6.09820 0.00478 8.10241 N 12 -1.10241 1.99943 6.09820 0.00478 8.10241 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 2(2) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 3(1) 1.80 41.27971 0.72029 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28392 ( 97.613% of 30) ================== ============================ Total Lewis 41.27971 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67703 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72029 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 9 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 ( 45.97%) 0.6780* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.0000 0.0000 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 2. (1.98495) BD ( 1) H 2 - N 11 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 71.92%) 0.8481* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 3. (1.98670) BD ( 1) H 3 - B 8 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 4. (1.98495) BD ( 1) H 4 - N 10 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 71.92%) 0.8481* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 5. (1.98670) BD ( 1) H 5 - B 7 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 6. (1.98495) BD ( 1) H 6 - N 12 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 71.92%) 0.8481* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 8. (1.82090) BD ( 2) B 7 - N 10 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0573 0.0220 0.0000 0.0000 ( 88.21%) 0.9392* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0005 -0.0046 0.0000 0.0000 9. (1.98438) BD ( 1) B 7 - N 12 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0609 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 10. (1.98438) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 11. (1.98438) BD ( 1) B 8 - N 11 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 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 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 12. (1.82090) BD ( 2) B 8 - N 11 ( 11.79%) 0.3433* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0096 -0.0606 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 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0037 0.0027 0.0000 0.0000 13. (1.98438) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 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 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 14. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 15. (1.82090) BD ( 2) B 9 - N 12 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0477 0.0386 0.0000 0.0000 ( 88.21%) 0.9392* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0042 0.0019 0.0000 0.0000 16. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00026) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0348 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 1 s( 0.16%)p99.99( 99.84%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 -0.0598 0.0000 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.92( 98.48%) 30. (0.00026) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0301 0.0174 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.12%)p99.99( 99.88%) 32. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 0.0000 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.92( 98.48%) 38. (0.00026) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0301 0.0174 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.12%)p99.99( 99.88%) 40. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 -0.0598 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.92( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -0.0480 47. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0067 0.0000 0.0000 0.0117 0.0000 48. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0161 0.0000 0.5074 0.8602 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0257 -0.1483 -0.0149 0.0856 0.0000 0.0000 -0.2761 0.0000 0.0000 0.1594 0.0306 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0091 -0.0499 -0.0158 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 -0.0067 0.1172 0.0039 -0.0677 0.0000 0.0000 0.2928 0.0000 0.0000 -0.1690 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 0.5157 -0.3190 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 55. (0.00001) RY*(10) B 7 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -0.0480 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0117 0.0000 58. (0.00202) RY*( 3) B 8 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0161 0.0000 -0.4913 0.8695 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0257 0.1483 -0.0149 0.0856 0.0000 0.0000 0.2761 0.0000 0.0000 0.1594 0.0306 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.0091 -0.0499 -0.0158 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0067 -0.1172 0.0039 -0.0677 0.0000 0.0000 -0.2928 0.0000 0.0000 -0.1690 0.0136 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 -0.5341 -0.2871 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 65. (0.00001) RY*(10) B 8 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -0.0480 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 0.0000 0.0000 68. (0.00202) RY*( 3) B 9 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0161 0.0000 0.9987 -0.0093 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0000 0.0000 0.0297 -0.1713 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3189 0.0306 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0577 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0000 0.0000 -0.0077 0.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.3380 0.0136 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 0.0184 0.6061 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 74. (0.00000) RY*( 9) B 9 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 75. (0.00001) RY*(10) B 9 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2606 -0.0002 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1930 0.0000 0.0000 0.0051 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3793 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 84. (0.00001) RY*( 9) N 10 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 85. (0.00001) RY*(10) N 10 s( 5.32%)p 0.01( 0.04%)d17.79( 94.64%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2257 0.0000 0.0000 -0.1303 -0.0002 87. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1930 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3285 0.0000 0.0000 0.1897 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 94. (0.00001) RY*( 9) N 11 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 95. (0.00001) RY*(10) N 11 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2257 0.0000 0.0000 -0.1303 -0.0002 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1930 -0.0044 -0.0296 -0.0025 -0.0171 0.0000 0.0000 0.3285 0.0000 0.0000 0.1897 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 104. (0.00001) RY*( 9) N 12 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 105. (0.00001) RY*(10) N 12 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 106. (0.00614) BD*( 1) H 1 - B 9 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 0.0000 ( 54.03%) -0.7351* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0000 0.0000 0.7899 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.0098 107. (0.01234) BD*( 1) H 2 - N 11 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 28.08%) -0.5299* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 108. (0.00614) BD*( 1) H 3 - B 8 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6840 0.0233 -0.3949 0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 109. (0.01234) BD*( 1) H 4 - N 10 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 28.08%) -0.5299* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 110. (0.00614) BD*( 1) H 5 - B 7 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6840 -0.0233 -0.3949 0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 0.0098 111. (0.01234) BD*( 1) H 6 - N 12 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 28.08%) -0.5299* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 113. (0.17642) BD*( 2) B 7 - N 10 ( 88.21%) 0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0573 0.0220 0.0000 0.0000 ( 11.79%) -0.3433* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0005 -0.0046 0.0000 0.0000 114. (0.01539) BD*( 1) B 7 - N 12 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0609 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 115. (0.01539) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 116. (0.01539) BD*( 1) B 8 - N 11 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 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 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 117. (0.17642) BD*( 2) B 8 - N 11 ( 88.21%) 0.9392* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0096 -0.0606 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 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0037 0.0027 0.0000 0.0000 118. (0.01539) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 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 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 119. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 120. (0.17642) BD*( 2) B 9 - N 12 ( 88.21%) 0.9392* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0477 0.0386 0.0000 0.0000 ( 11.79%) -0.3433* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0042 0.0019 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 28.6 90.0 30.9 2.3 90.0 204.5 4.1 8. BD ( 2) B 7 - N 10 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 7 - N 12 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 10. BD ( 1) B 8 - N 10 90.0 151.4 90.0 149.1 2.3 90.0 335.5 4.1 11. BD ( 1) B 8 - N 11 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 12. BD ( 2) B 8 - N 11 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) B 9 - N 11 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 14. BD ( 1) B 9 - N 12 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 15. BD ( 2) B 9 - N 12 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) B 7 - N 10 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 11 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) B 9 - N 12 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 /114. BD*( 1) B 7 - N 12 3.38 0.91 0.050 1. BD ( 1) H 1 - B 9 /116. BD*( 1) B 8 - N 11 3.38 0.91 0.050 2. BD ( 1) H 2 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 11 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 11 /116. BD*( 1) B 8 - N 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 11 /119. BD*( 1) B 9 - N 12 1.83 1.12 0.040 3. BD ( 1) H 3 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 3. BD ( 1) H 3 - B 8 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 4. BD ( 1) H 4 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /114. BD*( 1) B 7 - N 12 1.83 1.12 0.040 4. BD ( 1) H 4 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /116. BD*( 1) B 8 - N 11 1.83 1.12 0.040 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 / 96. RY*( 1) N 12 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 5. BD ( 1) H 5 - B 7 /119. BD*( 1) B 9 - N 12 3.38 0.91 0.050 6. BD ( 1) H 6 - N 12 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 6. BD ( 1) H 6 - N 12 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 6. BD ( 1) H 6 - N 12 /114. BD*( 1) B 7 - N 12 1.12 1.12 0.032 6. BD ( 1) H 6 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 6. BD ( 1) H 6 - N 12 /119. BD*( 1) B 9 - N 12 1.12 1.12 0.032 7. BD ( 1) B 7 - N 10 / 57. RY*( 2) B 8 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 10 1.65 1.18 0.039 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 12 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /116. BD*( 1) B 8 - N 11 0.63 1.19 0.025 8. BD ( 2) B 7 - N 10 / 35. RY*( 2) H 4 0.74 2.54 0.040 8. BD ( 2) B 7 - N 10 / 58. RY*( 3) B 8 0.95 1.85 0.039 8. BD ( 2) B 7 - N 10 / 62. RY*( 7) B 8 1.17 1.08 0.033 8. BD ( 2) B 7 - N 10 /113. BD*( 2) B 7 - N 10 0.72 0.33 0.014 8. BD ( 2) B 7 - N 10 /117. BD*( 2) B 8 - N 11 37.57 0.33 0.100 9. BD ( 1) B 7 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 9. BD ( 1) B 7 - N 12 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 9. BD ( 1) B 7 - N 12 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 9. BD ( 1) B 7 - N 12 /111. BD*( 1) H 6 - N 12 1.65 1.18 0.039 9. BD ( 1) B 7 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 9. BD ( 1) B 7 - N 12 /119. BD*( 1) B 9 - N 12 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 10 /107. BD*( 1) H 2 - N 11 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /109. BD*( 1) H 4 - N 10 1.65 1.18 0.039 10. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 /114. BD*( 1) B 7 - N 12 0.63 1.19 0.025 11. BD ( 1) B 8 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 11. BD ( 1) B 8 - N 11 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 11. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 11 1.65 1.18 0.039 11. BD ( 1) B 8 - N 11 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 11. BD ( 1) B 8 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 11. BD ( 1) B 8 - N 11 /119. BD*( 1) B 9 - N 12 0.63 1.19 0.025 12. BD ( 2) B 8 - N 11 / 27. RY*( 2) H 2 0.74 2.54 0.040 12. BD ( 2) B 8 - N 11 / 68. RY*( 3) B 9 0.95 1.85 0.039 12. BD ( 2) B 8 - N 11 / 72. RY*( 7) B 9 1.17 1.08 0.033 12. BD ( 2) B 8 - N 11 /117. BD*( 2) B 8 - N 11 0.72 0.33 0.014 12. BD ( 2) B 8 - N 11 /120. BD*( 2) B 9 - N 12 37.57 0.33 0.100 13. BD ( 1) B 9 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /107. BD*( 1) H 2 - N 11 1.65 1.18 0.039 13. BD ( 1) B 9 - N 11 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /111. BD*( 1) H 6 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /116. BD*( 1) B 8 - N 11 5.00 1.19 0.069 14. BD ( 1) B 9 - N 12 / 47. RY*( 2) B 7 1.29 1.11 0.034 14. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 11 1.89 1.18 0.042 14. BD ( 1) B 9 - N 12 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 14. BD ( 1) B 9 - N 12 /111. BD*( 1) H 6 - N 12 1.65 1.18 0.039 14. BD ( 1) B 9 - N 12 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 /114. BD*( 1) B 7 - N 12 5.00 1.19 0.069 15. BD ( 2) B 9 - N 12 / 43. RY*( 2) H 6 0.74 2.54 0.040 15. BD ( 2) B 9 - N 12 / 48. RY*( 3) B 7 0.95 1.85 0.039 15. BD ( 2) B 9 - N 12 / 52. RY*( 7) B 7 1.17 1.08 0.033 15. BD ( 2) B 9 - N 12 /113. BD*( 2) B 7 - N 10 37.57 0.33 0.100 15. BD ( 2) B 9 - N 12 /120. BD*( 2) B 9 - N 12 0.72 0.33 0.014 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 12 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 10 2.03 7.16 0.108 16. CR ( 1) B 7 /119. BD*( 1) B 9 - N 12 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /109. BD*( 1) H 4 - N 10 0.94 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /111. BD*( 1) H 6 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /114. BD*( 1) B 7 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /116. BD*( 1) B 8 - N 11 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 57. RY*( 2) B 8 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /115. BD*( 1) B 8 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.82 14.56 0.145 20. CR ( 1) N 11 / 67. RY*( 2) B 9 1.82 14.56 0.145 20. CR ( 1) N 11 /116. BD*( 1) B 8 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /118. BD*( 1) B 9 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 47. RY*( 2) B 7 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /114. BD*( 1) B 7 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /119. BD*( 1) B 9 - N 12 0.75 14.64 0.094 113. BD*( 2) B 7 - N 10 / 48. RY*( 3) B 7 0.52 1.51 0.084 113. BD*( 2) B 7 - N 10 / 52. RY*( 7) B 7 1.60 0.75 0.104 117. BD*( 2) B 8 - N 11 / 58. RY*( 3) B 8 0.52 1.51 0.084 117. BD*( 2) B 8 - N 11 / 62. RY*( 7) B 8 1.60 0.75 0.104 120. BD*( 2) B 9 - N 12 / 68. RY*( 3) B 9 0.52 1.51 0.084 120. BD*( 2) B 9 - N 12 / 72. RY*( 7) B 9 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 9 1.98670 -0.40393 114(v),116(v),86(v),96(v) 2. BD ( 1) H 2 - N 11 1.98495 -0.61481 115(v),119(v),116(g),118(g) 56(v),66(v) 3. BD ( 1) H 3 - B 8 1.98670 -0.40393 112(v),118(v),76(v),86(v) 4. BD ( 1) H 4 - N 10 1.98495 -0.61481 114(v),116(v),112(g),115(g) 46(v),56(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40393 115(v),119(v),76(v),96(v) 6. BD ( 1) H 6 - N 12 1.98495 -0.61481 112(v),118(v),114(g),119(g) 46(v),66(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68871 115(g),111(v),109(g),108(v) 57(v),116(v) 8. BD ( 2) B 7 - N 10 1.82090 -0.27139 117(v),62(v),58(v),35(v) 113(g) 9. BD ( 1) B 7 - N 12 1.98438 -0.68871 119(g),109(v),111(g),106(v) 67(v),118(v) 10. BD ( 1) B 8 - N 10 1.98438 -0.68871 112(g),107(v),109(g),110(v) 47(v),114(v) 11. BD ( 1) B 8 - N 11 1.98438 -0.68871 118(g),109(v),107(g),106(v) 67(v),119(v) 12. BD ( 2) B 8 - N 11 1.82090 -0.27139 120(v),72(v),68(v),27(v) 117(g) 13. BD ( 1) B 9 - N 11 1.98438 -0.68871 116(g),111(v),107(g),108(v) 57(v),115(v) 14. BD ( 1) B 9 - N 12 1.98438 -0.68871 114(g),107(v),111(g),110(v) 47(v),112(v) 15. BD ( 2) B 9 - N 12 1.82090 -0.27139 113(v),52(v),48(v),43(v) 120(g) 16. CR ( 1) B 7 1.99917 -6.65247 115(v),119(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65247 112(v),118(v),107(v),109(v) 18. CR ( 1) B 9 1.99917 -6.65247 114(v),116(v),107(v),111(v) 19. CR ( 1) N 10 1.99943 -14.13097 47(v),57(v),112(g),115(g) 20. CR ( 1) N 11 1.99943 -14.13097 57(v),67(v),116(g),118(g) 21. CR ( 1) N 12 1.99943 -14.13097 47(v),67(v),114(g),119(g) 22. RY*( 1) H 1 0.00026 0.73512 23. RY*( 2) H 1 0.00001 2.39949 24. RY*( 3) H 1 0.00001 2.96290 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69912 27. RY*( 2) H 2 0.00039 2.26810 28. RY*( 3) H 2 0.00035 2.51063 29. RY*( 4) H 2 0.00001 3.01239 30. RY*( 1) H 3 0.00026 0.73512 31. RY*( 2) H 3 0.00001 2.82214 32. RY*( 3) H 3 0.00001 2.54026 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) H 4 0.00102 0.69912 35. RY*( 2) H 4 0.00039 2.26810 36. RY*( 3) H 4 0.00035 2.51063 37. RY*( 4) H 4 0.00001 3.01239 38. RY*( 1) H 5 0.00026 0.73512 39. RY*( 2) H 5 0.00001 2.82214 40. RY*( 3) H 5 0.00001 2.54026 41. RY*( 4) H 5 0.00001 2.22599 42. RY*( 1) H 6 0.00102 0.69912 43. RY*( 2) H 6 0.00039 2.26810 44. RY*( 3) H 6 0.00035 2.51063 45. RY*( 4) H 6 0.00001 3.01239 46. RY*( 1) B 7 0.00332 0.91847 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57571 49. RY*( 4) B 7 0.00072 0.92292 50. RY*( 5) B 7 0.00042 2.00895 51. RY*( 6) B 7 0.00021 2.78017 52. RY*( 7) B 7 0.00012 0.81067 53. RY*( 8) B 7 0.00000 2.16661 54. RY*( 9) B 7 0.00000 1.14394 55. RY*( 10) B 7 0.00001 1.89134 56. RY*( 1) B 8 0.00332 0.91847 57. RY*( 2) B 8 0.00272 0.42622 58. RY*( 3) B 8 0.00202 1.57571 59. RY*( 4) B 8 0.00072 0.92292 60. RY*( 5) B 8 0.00042 2.00895 61. RY*( 6) B 8 0.00021 2.78017 62. RY*( 7) B 8 0.00012 0.81067 63. RY*( 8) B 8 0.00000 2.16661 64. RY*( 9) B 8 0.00000 1.14394 65. RY*( 10) B 8 0.00001 1.89134 66. RY*( 1) B 9 0.00332 0.91847 67. RY*( 2) B 9 0.00272 0.42622 68. RY*( 3) B 9 0.00202 1.57571 69. RY*( 4) B 9 0.00072 0.92292 70. RY*( 5) B 9 0.00042 2.00895 71. RY*( 6) B 9 0.00021 2.78017 72. RY*( 7) B 9 0.00012 0.81067 73. RY*( 8) B 9 0.00000 1.14394 74. RY*( 9) B 9 0.00000 2.16896 75. RY*( 10) B 9 0.00001 1.88899 76. RY*( 1) N 10 0.00156 1.47219 77. RY*( 2) N 10 0.00095 1.19036 78. RY*( 3) N 10 0.00010 2.12739 79. RY*( 4) N 10 0.00009 1.25287 80. RY*( 5) N 10 0.00004 1.98326 81. RY*( 6) N 10 0.00003 2.50496 82. RY*( 7) N 10 0.00002 3.43744 83. RY*( 8) N 10 0.00000 1.51110 84. RY*( 9) N 10 0.00001 2.49541 85. RY*( 10) N 10 0.00001 2.22085 86. RY*( 1) N 11 0.00156 1.47219 87. RY*( 2) N 11 0.00095 1.19036 88. RY*( 3) N 11 0.00010 2.12739 89. RY*( 4) N 11 0.00009 1.25287 90. RY*( 5) N 11 0.00004 1.98326 91. RY*( 6) N 11 0.00003 2.50496 92. RY*( 7) N 11 0.00002 3.44091 93. RY*( 8) N 11 0.00000 1.51110 94. RY*( 9) N 11 0.00001 2.49073 95. RY*( 10) N 11 0.00001 2.22206 96. RY*( 1) N 12 0.00156 1.47219 97. RY*( 2) N 12 0.00095 1.19036 98. RY*( 3) N 12 0.00010 2.12739 99. RY*( 4) N 12 0.00009 1.25287 100. RY*( 5) N 12 0.00004 1.98326 101. RY*( 6) N 12 0.00003 2.50496 102. RY*( 7) N 12 0.00002 3.44091 103. RY*( 8) N 12 0.00000 1.51110 104. RY*( 9) N 12 0.00001 2.49073 105. RY*( 10) N 12 0.00001 2.22206 106. BD*( 1) H 1 - B 9 0.00614 0.50974 107. BD*( 1) H 2 - N 11 0.01234 0.49139 108. BD*( 1) H 3 - B 8 0.00614 0.50974 109. BD*( 1) H 4 - N 10 0.01234 0.49139 110. BD*( 1) H 5 - B 7 0.00614 0.50974 111. BD*( 1) H 6 - N 12 0.01234 0.49139 112. BD*( 1) B 7 - N 10 0.01539 0.50520 113. BD*( 2) B 7 - N 10 0.17642 0.06321 117(v),120(v),52(g),48(g) 114. BD*( 1) B 7 - N 12 0.01539 0.50520 115. BD*( 1) B 8 - N 10 0.01539 0.50520 116. BD*( 1) B 8 - N 11 0.01539 0.50520 117. BD*( 2) B 8 - N 11 0.17642 0.06321 120(v),113(v),62(g),58(g) 118. BD*( 1) B 9 - N 11 0.01539 0.50520 119. BD*( 1) B 9 - N 12 0.01539 0.50520 120. BD*( 2) B 9 - N 12 0.17642 0.06321 117(v),113(v),72(g),68(g) ------------------------------- Total Lewis 41.27971 ( 98.2850%) Valence non-Lewis 0.67703 ( 1.6120%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0303 -0.0150 -0.0036 3.2025 3.2053 3.7578 Low frequencies --- 289.7201 289.7209 404.4099 Diagonal vibrational polarizability: 7.3604448 7.3603228 14.1146646 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E" E" A2" Frequencies -- 289.7201 289.7209 404.4099 Red. masses -- 2.9241 2.9241 1.9250 Frc consts -- 0.1446 0.1446 0.1855 IR Inten -- 0.0000 0.0000 23.5283 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 0.53 2 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 0.16 3 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 0.53 4 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 0.16 5 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 0.53 6 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.16 7 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 0.10 8 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.10 9 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.10 10 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 -0.13 11 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 -0.13 12 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.13 4 5 6 E' E' E" Frequencies -- 525.0717 525.0745 710.3752 Red. masses -- 6.4513 6.4513 1.1572 Frc consts -- 1.0479 1.0479 0.3441 IR Inten -- 0.6342 0.6344 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.34 0.00 0.24 -0.09 0.00 0.00 0.00 0.03 2 1 -0.01 -0.20 0.00 -0.32 0.13 0.00 0.00 0.00 0.77 3 1 0.13 0.28 0.00 0.31 -0.03 0.00 0.00 0.00 0.09 4 1 -0.05 -0.35 0.00 -0.17 0.09 0.00 0.00 0.00 -0.21 5 1 0.04 0.26 0.00 0.33 -0.12 0.00 0.00 0.00 -0.13 6 1 -0.16 -0.24 0.00 -0.28 -0.02 0.00 0.00 0.00 -0.57 7 5 -0.14 -0.06 0.00 0.28 -0.20 0.00 0.00 0.00 0.05 8 5 0.27 0.05 0.00 0.17 0.21 0.00 0.00 0.00 -0.04 9 5 -0.03 0.35 0.00 -0.13 -0.09 0.00 0.00 0.00 -0.01 10 7 0.05 -0.35 0.00 0.17 0.09 0.00 0.00 0.00 0.02 11 7 0.17 0.10 0.00 -0.28 0.22 0.00 0.00 0.00 -0.07 12 7 -0.29 -0.02 0.00 -0.16 -0.24 0.00 0.00 0.00 0.05 7 8 9 E" A2" A1' Frequencies -- 710.3773 732.4895 864.4451 Red. masses -- 1.1572 1.2622 7.4065 Frc consts -- 0.3441 0.3990 3.2609 IR Inten -- 0.0000 59.8573 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 2 1 0.00 0.00 -0.21 0.00 0.00 0.56 0.36 -0.21 0.00 3 1 0.00 0.00 0.09 0.00 0.00 0.08 0.02 0.01 0.00 4 1 0.00 0.00 0.77 0.00 0.00 0.56 0.00 0.41 0.00 5 1 0.00 0.00 0.03 0.00 0.00 0.08 -0.02 0.01 0.00 6 1 0.00 0.00 -0.57 0.00 0.00 0.56 -0.36 -0.21 0.00 7 5 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 8 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.01 0.00 0.00 9 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 10 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 11 7 0.00 0.00 0.02 0.00 0.00 0.02 0.35 -0.20 0.00 12 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 10 11 12 E" E" A2" Frequencies -- 927.5632 927.5636 936.9514 Red. masses -- 1.4801 1.4801 1.4557 Frc consts -- 0.7503 0.7503 0.7529 IR Inten -- 0.0000 0.0000 236.2074 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.75 0.00 0.00 -0.20 0.00 0.00 0.49 2 1 0.00 0.00 -0.05 0.00 0.00 0.18 0.00 0.00 -0.28 3 1 0.00 0.00 -0.55 0.00 0.00 -0.55 0.00 0.00 0.49 4 1 0.00 0.00 0.18 0.00 0.00 -0.05 0.00 0.00 -0.28 5 1 0.00 0.00 -0.20 0.00 0.00 0.75 0.00 0.00 0.49 6 1 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.28 7 5 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 8 5 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.10 9 5 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 -0.10 10 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 11 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 12 7 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.06 13 14 15 ?A ?A ?A Frequencies -- 944.5082 944.5113 944.9410 Red. masses -- 1.6462 1.6462 5.7235 Frc consts -- 0.8653 0.8653 3.0111 IR Inten -- 0.0040 0.0040 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.13 0.00 0.68 0.03 0.00 0.00 0.42 0.00 2 1 0.18 0.26 0.00 -0.04 0.12 0.00 -0.01 0.00 0.00 3 1 -0.33 0.38 0.00 0.16 -0.48 0.00 -0.36 -0.21 0.00 4 1 0.08 -0.09 0.00 0.31 0.02 0.00 0.00 -0.01 0.00 5 1 0.37 0.57 0.00 -0.02 0.22 0.00 0.36 -0.21 0.00 6 1 -0.17 0.16 0.00 0.06 -0.23 0.00 0.01 0.00 0.00 7 5 0.08 0.07 0.00 -0.10 0.09 0.00 0.34 -0.20 0.00 8 5 -0.12 0.02 0.00 -0.04 -0.11 0.00 -0.34 -0.20 0.00 9 5 0.03 -0.13 0.00 0.11 0.03 0.00 0.00 0.40 0.00 10 7 0.01 -0.09 0.00 0.05 0.02 0.00 0.00 0.01 0.00 11 7 0.04 0.03 0.00 -0.07 0.05 0.00 0.01 0.00 0.00 12 7 -0.07 0.00 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 16 17 18 A2' E' E' Frequencies -- 1051.8559 1080.6694 1080.6701 Red. masses -- 1.0306 1.2598 1.2598 Frc consts -- 0.6718 0.8668 0.8668 IR Inten -- 0.0000 0.1999 0.2001 Atom AN X Y Z X Y Z X Y Z 1 1 0.49 0.00 0.00 -0.50 0.01 0.00 -0.13 -0.05 0.00 2 1 -0.15 -0.26 0.00 0.05 0.16 0.00 0.31 0.51 0.00 3 1 -0.25 0.43 0.00 -0.21 0.30 0.00 0.15 -0.34 0.00 4 1 0.30 0.00 0.00 0.60 0.01 0.00 0.16 -0.04 0.00 5 1 -0.25 -0.43 0.00 -0.11 -0.09 0.00 -0.24 -0.44 0.00 6 1 -0.15 0.26 0.00 0.20 -0.39 0.00 -0.24 0.36 0.00 7 5 0.00 0.01 0.00 -0.05 0.02 0.00 0.00 -0.03 0.00 8 5 0.00 -0.01 0.00 -0.04 0.00 0.00 -0.02 -0.03 0.00 9 5 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.05 0.00 10 7 0.02 0.00 0.00 0.09 0.01 0.00 0.02 -0.03 0.00 11 7 -0.01 -0.02 0.00 -0.02 0.04 0.00 0.05 0.08 0.00 12 7 -0.01 0.02 0.00 0.01 -0.07 0.00 -0.06 0.05 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.3088 1314.0830 1400.1382 Red. masses -- 4.3218 1.4706 1.9480 Frc consts -- 3.9488 1.4962 2.2500 IR Inten -- 0.0000 0.0000 10.9220 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 0.00 0.00 -0.24 0.00 0.00 -0.12 -0.10 0.00 2 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 -0.27 -0.52 0.00 3 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.10 -0.32 0.00 4 1 0.38 0.00 0.00 0.51 0.00 0.00 -0.16 -0.09 0.00 5 1 0.14 0.25 0.00 0.12 0.21 0.00 -0.20 -0.40 0.00 6 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.16 -0.41 0.00 7 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.12 0.16 0.00 8 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.12 0.10 0.00 9 5 0.29 0.00 0.00 -0.01 0.00 0.00 0.05 -0.07 0.00 10 7 0.15 0.00 0.00 -0.11 0.00 0.00 0.02 -0.08 0.00 11 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.05 0.05 0.00 12 7 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.08 0.02 0.00 22 23 24 E' E' E' Frequencies -- 1400.1396 1492.2296 1492.2297 Red. masses -- 1.9480 4.2299 4.2299 Frc consts -- 2.2500 5.5495 5.5494 IR Inten -- 10.9272 493.9312 493.9333 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 -0.03 0.00 -0.06 0.19 0.00 -0.24 -0.05 0.00 2 1 0.15 0.09 0.00 0.31 0.50 0.00 0.00 0.18 0.00 3 1 0.23 -0.25 0.00 0.21 -0.08 0.00 0.03 0.22 0.00 4 1 0.59 -0.02 0.00 0.16 -0.09 0.00 0.59 0.02 0.00 5 1 0.15 0.05 0.00 -0.16 -0.18 0.00 0.13 -0.15 0.00 6 1 0.27 -0.34 0.00 -0.27 0.34 0.00 0.16 -0.40 0.00 7 5 0.04 -0.08 0.00 0.09 0.24 0.00 0.18 -0.02 0.00 8 5 -0.03 0.15 0.00 0.01 0.22 0.00 0.20 -0.10 0.00 9 5 -0.20 -0.02 0.00 0.07 0.17 0.00 0.26 -0.04 0.00 10 7 -0.07 -0.02 0.00 -0.07 -0.09 0.00 -0.27 0.02 0.00 11 7 0.06 -0.06 0.00 -0.12 -0.25 0.00 -0.12 -0.02 0.00 12 7 0.02 0.07 0.00 0.04 -0.21 0.00 -0.16 0.14 0.00 25 26 27 E' E' A1' Frequencies -- 2641.2421 2641.2425 2651.1560 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5159 4.5159 4.5591 IR Inten -- 283.5658 283.5653 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.78 0.00 0.00 -0.21 0.00 0.00 0.57 0.00 2 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 3 1 0.50 0.29 0.00 0.50 0.29 0.00 -0.50 -0.29 0.00 4 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 5 1 -0.18 0.10 0.00 0.68 -0.39 0.00 0.50 -0.29 0.00 6 1 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 7 5 0.02 -0.01 0.00 -0.06 0.04 0.00 -0.05 0.03 0.00 8 5 -0.05 -0.03 0.00 -0.05 -0.03 0.00 0.05 0.03 0.00 9 5 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A1' E' E' Frequencies -- 3641.6613 3643.4862 3643.4866 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4138 8.4168 8.4168 IR Inten -- 0.0000 39.7148 39.7166 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.50 -0.29 0.00 -0.18 0.10 0.00 0.68 -0.39 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.58 0.00 0.00 0.79 0.00 0.00 -0.21 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.50 -0.29 0.00 0.50 0.29 0.00 0.50 0.29 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 11 7 -0.04 0.02 0.00 0.01 -0.01 0.00 -0.05 0.03 0.00 12 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 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 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55892 342.55892 685.11784 X 0.25882 0.96593 0.00000 Y 0.96593 -0.25882 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26841 5.26841 2.63421 Zero-point vibrational energy 245816.6 (Joules/Mol) 58.75157 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.84 416.84 581.85 755.46 755.46 (Kelvin) 1022.07 1022.07 1053.89 1243.74 1334.55 1334.56 1348.06 1358.93 1358.94 1359.56 1513.38 1554.84 1554.84 1791.72 1890.67 2014.48 2014.49 2146.98 2146.98 3800.15 3800.15 3814.42 5239.53 5242.16 5242.16 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= 0.067193 Sum of electronic and zero-point Energies= -242.590973 Sum of electronic and thermal Energies= -242.585763 Sum of electronic and thermal Enthalpies= -242.584818 Sum of electronic and thermal Free Energies= -242.617406 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.021 20.443 68.587 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.243 14.481 7.166 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.476 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.124018D-30 -30.906515 -71.164880 Total V=0 0.144090D+13 12.158634 27.996290 Vib (Bot) 0.255454D-42 -42.592687 -98.073285 Vib (Bot) 1 0.660163D+00 -0.180349 -0.415268 Vib (Bot) 2 0.660161D+00 -0.180350 -0.415272 Vib (Bot) 3 0.439305D+00 -0.357234 -0.822562 Vib (Bot) 4 0.305981D+00 -0.514306 -1.184232 Vib (Bot) 5 0.305979D+00 -0.514309 -1.184240 Vib (V=0) 0.296799D+01 0.472463 1.087885 Vib (V=0) 1 0.132814D+01 0.123244 0.283779 Vib (V=0) 2 0.132814D+01 0.123243 0.283778 Vib (V=0) 3 0.116557D+01 0.066540 0.153214 Vib (V=0) 4 0.108619D+01 0.035908 0.082681 Vib (V=0) 5 0.108619D+01 0.035907 0.082679 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169166D+05 4.228313 9.736051 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000083535 0.000000000 2 1 -0.000021754 0.000012560 0.000000000 3 1 0.000072343 0.000041767 0.000000000 4 1 0.000000000 -0.000025120 0.000000000 5 1 -0.000072343 0.000041767 0.000000000 6 1 0.000021754 0.000012560 0.000000000 7 5 0.000168021 -0.000097007 0.000000000 8 5 -0.000168021 -0.000097007 0.000000000 9 5 0.000000000 0.000194013 0.000000000 10 7 0.000000000 0.000002956 0.000000000 11 7 0.000002560 -0.000001478 0.000000000 12 7 -0.000002560 -0.000001478 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194013 RMS 0.000061413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00862 0.00862 0.01376 0.02655 0.03930 Eigenvalues --- 0.03930 0.04349 0.04724 0.04724 0.05460 Eigenvalues --- 0.05460 0.08140 0.08140 0.13847 0.16584 Eigenvalues --- 0.16584 0.17009 0.17469 0.22399 0.32883 Eigenvalues --- 0.32883 0.60009 0.60010 0.71564 0.74222 Eigenvalues --- 0.99816 0.99816 1.15140 1.15140 1.15386 Angle between quadratic step and forces= 17.96 degrees. ClnCor: largest displacement from symmetrization is 6.07D-09 for atom 9. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-15 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 -5.00002 -0.00008 0.00000 -0.00007 -0.00007 -5.00009 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.95918 -0.00002 0.00000 -0.00009 -0.00009 3.95909 Y2 -2.28584 0.00001 0.00000 0.00005 0.00005 -2.28578 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 4.33014 0.00007 0.00000 0.00006 0.00006 4.33020 Y3 2.50001 0.00004 0.00000 0.00004 0.00004 2.50004 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 4.57167 -0.00003 0.00000 -0.00011 -0.00011 4.57156 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -4.33014 -0.00007 0.00000 -0.00006 -0.00006 -4.33020 Y5 2.50001 0.00004 0.00000 0.00004 0.00004 2.50004 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -3.95918 0.00002 0.00000 0.00009 0.00009 -3.95909 Y6 -2.28583 0.00001 0.00000 0.00005 0.00005 -2.28578 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -2.37457 0.00017 0.00000 0.00025 0.00025 -2.37432 Y7 1.37096 -0.00010 0.00000 -0.00015 -0.00015 1.37081 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 2.37457 -0.00017 0.00000 -0.00025 -0.00025 2.37432 Y8 1.37096 -0.00010 0.00000 -0.00015 -0.00015 1.37081 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -2.74192 0.00019 0.00000 0.00029 0.00029 -2.74162 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 2.66354 0.00000 0.00000 -0.00004 -0.00004 2.66350 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.30669 0.00000 0.00000 -0.00004 -0.00004 2.30666 Y11 -1.33177 0.00000 0.00000 0.00002 0.00002 -1.33175 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -2.30669 0.00000 0.00000 0.00004 0.00004 -2.30666 Y12 -1.33177 0.00000 0.00000 0.00002 0.00002 -1.33175 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000293 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-9.798626D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RB3LYP|6-31G(d,p)|B3H6N3|KT916|09- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity i ntegral=grid=ultrafine||Title Card Required||0,1|H,-0.0000000759,-2.64 5896,0.|H,2.0951090757,-1.2096118689,0.|H,2.2914131897,1.3229479343,0. |H,0.0000000694,2.4192236177,0.|H,-2.2914131138,1.3229480657,0.|H,-2.0 951091451,-1.2096117488,0.|B,-1.2565680342,0.7254799408,0.|B,1.2565680 758,0.7254798688,0.|B,-0.0000000416,-1.4509598096,0.|N,0.0000000404,1. 409484,0.|N,1.22064893,-0.704742035,0.|N,-1.2206489704,-0.704741965,0. ||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.6845991|RMSD=3.419e-009 |RMSF=6.141e-005|ZeroPoint=0.0936266|Thermal=0.0988366|Dipole=0.,0.,0. |DipoleDeriv=-0.1306762,0.,0.,0.,-0.3636099,0.,0.,0.,-0.124902,0.14094 41,0.0237195,0.,0.0237118,0.1683348,0.,0.,0.,0.2573519,-0.3053775,-0.1 008594,0.,-0.1008598,-0.188906,0.,0.,0.,-0.124898,0.1820217,0.0000033, 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7234,-0.00004177,0.,-0.00002175,-0.00001256,0.,-0.00016802,0.00009701, 0.,0.00016802,0.00009701,0.,0.,-0.00019401,0.,0.,-0.00000296,0.,-0.000 00256,0.00000148,0.,0.00000256,0.00000148,0.|||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 5 minutes 44.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 09 16:30:52 2018.