Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2920. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sk716\Gaussian 2\sk_borazine_opt_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- Borazine freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.29142 1.32295 0. H 2.09511 -1.20961 0. H 0. -2.6459 0. H -2.09511 -1.20961 0. H -2.29142 1.32295 0. H 0. 2.41923 0. B 1.25658 0.72548 0. B -1.25658 0.72548 0. B 0. -1.45097 0. N 0. 1.40948 0. N -1.22064 -0.70474 0. N 1.22064 -0.70474 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.291416 1.322950 0.000000 2 1 0 2.095114 -1.209614 0.000000 3 1 0 0.000000 -2.645900 0.000000 4 1 0 -2.095114 -1.209614 0.000000 5 1 0 -2.291416 1.322950 0.000000 6 1 0 0.000000 2.419229 0.000000 7 5 0 1.256575 0.725484 0.000000 8 5 0 -1.256575 0.725484 0.000000 9 5 0 0.000000 -1.450968 0.000000 10 7 0 0.000000 1.409479 0.000000 11 7 0 -1.220644 -0.704739 0.000000 12 7 0 1.220644 -0.704739 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540160 0.000000 3 H 4.582833 2.540161 0.000000 4 H 5.065128 4.190228 2.540161 0.000000 5 H 4.582832 5.065128 4.582833 2.540160 0.000000 6 H 2.540160 4.190227 5.065129 4.190227 2.540160 7 B 1.194932 2.108969 3.597945 3.870197 3.597945 8 B 3.597945 3.870197 3.597945 2.108969 1.194932 9 B 3.597945 2.108970 1.194932 2.108970 3.597945 10 N 2.293049 3.353975 4.055379 3.353975 2.293049 11 N 4.055378 3.353975 2.293050 1.009751 2.293049 12 N 2.293049 1.009751 2.293050 3.353975 4.055378 6 7 8 9 10 6 H 0.000000 7 B 2.108970 0.000000 8 B 2.108970 2.513150 0.000000 9 B 3.870197 2.513150 2.513150 0.000000 10 N 1.009750 1.430675 1.430675 2.860447 0.000000 11 N 3.353975 2.860446 1.430674 1.430674 2.441288 12 N 3.353975 1.430674 2.860446 1.430674 2.441288 11 12 11 N 0.000000 12 N 2.441288 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.291416 1.322950 0.000000 2 1 0 2.095114 -1.209615 0.000000 3 1 0 0.000000 -2.645899 0.000000 4 1 0 -2.095114 -1.209615 0.000000 5 1 0 -2.291416 1.322950 0.000000 6 1 0 0.000000 2.419229 0.000000 7 5 0 1.256575 0.725484 0.000000 8 5 0 -1.256575 0.725484 0.000000 9 5 0 0.000000 -1.450968 0.000000 10 7 0 0.000000 1.409479 0.000000 11 7 0 -1.220644 -0.704739 0.000000 12 7 0 1.220644 -0.704739 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684033 5.2684033 2.6342017 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 197.7426950511 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) = -242.684599010 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33414918. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.45D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 5.92D+00 6.54D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 6.06D-01 1.38D-01. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 1.59D-02 1.81D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 1.67D-04 2.32D-03. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 7.41D-07 1.28D-04. 10 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.32D-09 8.22D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 2.52D-12 2.84D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 6.67D-09 XBig12= 6.44D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 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 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27591 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12495 0.16900 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28696 0.34562 0.34562 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 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20957 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31028 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49852 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80264 1.80264 1.84795 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98903 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35655 2.37692 2.37692 2.44112 Alpha virt. eigenvalues -- 2.47243 2.49616 2.49616 2.59834 2.59834 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73524 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14820 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56571 3.62911 3.62911 Alpha virt. eigenvalues -- 4.02026 4.16617 4.16617 4.31300 Molecular Orbital Coefficients: 1 2 3 4 5 (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 -0.00001 0.00000 0.00001 -0.00061 -0.00051 2 2S 0.00000 0.00000 0.00006 0.00411 -0.00031 3 3PX -0.00001 0.00001 0.00002 0.00001 -0.00010 4 3PY -0.00001 0.00000 0.00001 0.00001 -0.00011 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00015 -0.00009 0.00014 -0.00023 0.00002 7 2S 0.00027 0.00016 -0.00033 0.00026 0.00040 8 3PX -0.00007 -0.00004 0.00003 -0.00021 -0.00004 9 3PY 0.00004 0.00002 -0.00002 0.00012 0.00034 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00000 12 2S 0.00000 0.00000 0.00006 0.00411 0.00000 13 3PX 0.00001 0.00000 0.00000 0.00000 0.00009 14 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00015 -0.00009 0.00014 -0.00023 -0.00002 17 2S -0.00027 0.00016 -0.00033 0.00026 -0.00040 18 3PX -0.00007 0.00004 -0.00003 0.00021 -0.00004 19 3PY -0.00004 0.00002 -0.00002 0.00012 -0.00034 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00051 22 2S 0.00000 0.00000 0.00006 0.00411 0.00031 23 3PX -0.00001 -0.00001 -0.00002 -0.00001 -0.00010 24 3PY 0.00001 0.00000 0.00001 0.00001 0.00011 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00017 0.00014 -0.00023 0.00000 27 2S 0.00000 -0.00031 -0.00033 0.00026 0.00000 28 3PX 0.00001 0.00000 0.00000 0.00000 0.00056 29 3PY 0.00000 0.00009 0.00004 -0.00024 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.57325 0.70198 32 2S -0.00010 0.00006 0.00022 0.03277 0.03997 33 2PX 0.00001 -0.00028 -0.00025 -0.00139 -0.00105 34 2PY 0.00028 0.00032 -0.00015 -0.00080 -0.00054 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00041 -0.00024 -0.00054 -0.00460 -0.00844 37 3PX -0.00002 0.00022 0.00007 -0.00490 0.00198 38 3PY -0.00022 -0.00023 0.00004 -0.00283 0.00169 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00002 0.00019 0.00011 -0.00456 -0.00672 41 4YY -0.00021 -0.00008 0.00021 -0.00478 -0.00603 42 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 -0.00726 43 4XY 0.00000 -0.00013 -0.00009 0.00022 -0.00025 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 -0.70198 47 2S 0.00010 0.00006 0.00022 0.03277 -0.03997 48 2PX 0.00001 0.00028 0.00025 0.00139 -0.00105 49 2PY -0.00028 0.00032 -0.00015 -0.00080 0.00054 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00041 -0.00024 -0.00054 -0.00460 0.00844 52 3PX -0.00002 -0.00022 -0.00007 0.00490 0.00198 53 3PY 0.00022 -0.00023 0.00004 -0.00283 -0.00169 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00002 0.00019 0.00011 -0.00456 0.00672 56 4YY 0.00021 -0.00008 0.00021 -0.00478 0.00603 57 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 0.00726 58 4XY 0.00000 0.00013 0.00009 -0.00022 -0.00025 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 0.00000 62 2S 0.00000 -0.00012 0.00022 0.03277 0.00000 63 2PX -0.00048 0.00000 0.00000 0.00000 -0.00011 64 2PY 0.00000 -0.00017 0.00029 0.00160 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00048 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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 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 108 2PX 0.00000 -0.00003 -0.00011 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 -0.00001 111 3S 0.00001 -0.00031 -0.00124 0.00000 0.00000 112 3PX 0.00005 -0.00111 -0.00198 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00038 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 115 4XX 0.00000 0.00001 0.00005 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 96 97 98 99 100 96 3S 0.41249 97 3PX 0.00000 0.09580 98 3PY 0.00000 0.00000 0.09665 99 3PZ 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 0.50629 109 2PY 0.00000 0.00000 0.00000 0.53798 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 111 3S -0.03114 0.30357 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 0.41249 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 0.00395 4 3PY 0.00160 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 0.00042 14 3PY 0.00513 15 3PZ 0.00052 16 4 H 1S 0.52086 17 2S 0.20148 18 3PX 0.01221 19 3PY 0.00807 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 0.00600 29 3PY 0.01428 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 0.88743 79 2PY 0.80675 80 2PZ 0.86380 81 3S 0.79864 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 0.82692 94 2PY 0.86726 95 2PZ 0.86380 96 3S 0.79864 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 0.82692 109 2PY 0.86726 110 2PZ 0.86380 111 3S 0.79864 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 0.779576 -0.003445 -0.000098 0.000008 -0.000098 -0.003445 2 H -0.003445 0.455297 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779576 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455297 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779576 -0.003445 6 H -0.003445 -0.000107 0.000008 -0.000107 -0.003445 0.455297 7 B 0.383124 -0.030043 0.002907 0.000832 0.002907 -0.030043 8 B 0.002907 0.000832 0.002907 -0.030043 0.383124 -0.030043 9 B 0.002907 -0.030043 0.383124 -0.030043 0.002907 0.000832 10 N -0.037325 0.002242 -0.000062 0.002242 -0.037325 0.356185 11 N -0.000062 0.002242 -0.037325 0.356185 -0.037325 0.002242 12 N -0.037325 0.356185 -0.037325 0.002242 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.383124 0.002907 0.002907 -0.037325 -0.000062 -0.037325 2 H -0.030043 0.000832 -0.030043 0.002242 0.002242 0.356185 3 H 0.002907 0.002907 0.383124 -0.000062 -0.037325 -0.037325 4 H 0.000832 -0.030043 -0.030043 0.002242 0.356185 0.002242 5 H 0.002907 0.383124 0.002907 -0.037325 -0.037325 -0.000062 6 H -0.030043 -0.030043 0.000832 0.356185 0.002242 0.002242 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 6.335059 -0.026640 -0.026640 11 N -0.017040 0.460177 0.460177 -0.026640 6.335059 -0.026640 12 N 0.460177 -0.017040 0.460177 -0.026640 -0.026640 6.335059 Mulliken charges: 1 1 H -0.086724 2 H 0.250384 3 H -0.086724 4 H 0.250384 5 H -0.086724 6 H 0.250384 7 B 0.307391 8 B 0.307391 9 B 0.307391 10 N -0.471051 11 N -0.471051 12 N -0.471051 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220667 8 B 0.220667 9 B 0.220667 10 N -0.220667 11 N -0.220667 12 N -0.220667 APT charges: 1 1 H -0.206388 2 H 0.188872 3 H -0.206391 4 H 0.188872 5 H -0.206388 6 H 0.188867 7 B 0.837948 8 B 0.837948 9 B 0.837966 10 N -0.820427 11 N -0.820436 12 N -0.820436 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631560 8 B 0.631560 9 B 0.631576 10 N -0.631560 11 N -0.631565 12 N -0.631565 Electronic spatial extent (au): = 476.2636 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= -33.2432 YY= -33.2432 ZZ= -36.8218 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1929 YY= 1.1929 ZZ= -2.3857 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3916 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3916 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= -61.7559 YYZZ= -61.7559 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977426950511D+02 E-N=-9.594875962461D+02 KE= 2.403795313500D+02 Symmetry A1 KE= 1.512549383748D+02 Symmetry A2 KE= 2.950880693164D+00 Symmetry B1 KE= 8.093661574496D+01 Symmetry B2 KE= 5.237096537086D+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 -0.888514 1.824982 8 (E')--O -0.835120 1.979203 9 (E')--O -0.835120 1.979203 10 (A1')--O -0.551317 1.276458 11 (E')--O -0.524546 1.473061 12 (E')--O -0.524546 1.473061 13 (E')--O -0.433997 1.481269 14 (E')--O -0.433997 1.481269 15 (A2')--O -0.431975 1.596569 16 (A1')--O -0.386489 0.902875 17 (A2")--O -0.361297 1.143108 18 (E')--O -0.319949 1.188447 19 (E')--O -0.319949 1.188447 20 (E")--O -0.275905 1.475440 21 (E")--O -0.275905 1.475440 22 (E")--V 0.024217 1.052948 23 (E")--V 0.024217 1.052948 24 (A1')--V 0.089520 1.039951 25 (E')--V 0.118240 1.085618 26 (E')--V 0.118240 1.085618 27 (A2")--V 0.124946 1.392387 28 (A1')--V 0.169003 1.091884 29 (E')--V 0.196429 1.111792 30 (E')--V 0.196429 1.111792 31 (A2')--V 0.242524 0.752745 32 (E')--V 0.271824 1.069801 33 (E')--V 0.271824 1.069801 34 (A1')--V 0.286959 1.027071 35 (E')--V 0.345617 1.607837 36 (E')--V 0.345617 1.607837 37 (A2")--V 0.421031 1.588797 38 (E')--V 0.454977 1.253640 39 (E')--V 0.454977 1.253640 40 (E")--V 0.479114 1.517023 41 (E")--V 0.479114 1.517023 42 (A1')--V 0.500839 1.391329 43 (E')--V 0.553029 2.133017 44 (E')--V 0.553029 2.133017 45 (A1')--V 0.636734 3.007795 46 (A2')--V 0.670097 2.913790 47 (E')--V 0.763917 2.073362 48 (E')--V 0.763917 2.073362 49 (E")--V 0.790182 2.857763 50 (E")--V 0.790182 2.857763 51 (E')--V 0.838017 2.552380 52 (E')--V 0.838017 2.552380 53 (A1')--V 0.874258 1.927247 54 (A2")--V 0.880271 2.876437 55 (A1')--V 0.884947 2.846261 56 (E')--V 0.889109 2.602029 57 (E')--V 0.889109 2.602029 58 (A2')--V 1.020899 2.261553 59 (E')--V 1.072197 2.407039 60 (E')--V 1.072197 2.407039 61 (A1")--V 1.093471 2.039152 62 (A1')--V 1.110810 2.632543 63 (A2")--V 1.129033 2.032561 64 (E")--V 1.209573 2.101112 65 (E")--V 1.209573 2.101112 66 (E')--V 1.247120 2.313107 67 (E')--V 1.247120 2.313107 68 (E")--V 1.308548 2.291379 69 (E")--V 1.308548 2.291379 70 (A1')--V 1.310281 2.176820 71 (E')--V 1.421702 2.745385 72 (E')--V 1.421702 2.745385 73 (A1')--V 1.498516 2.514568 74 (A2')--V 1.662681 3.325414 75 (E')--V 1.744713 3.159537 76 (E')--V 1.744713 3.159537 77 (E')--V 1.802644 3.023593 78 (E')--V 1.802644 3.023593 79 (E")--V 1.847945 2.817957 80 (E")--V 1.847945 2.817957 81 (A2")--V 1.913972 2.886398 82 (E')--V 1.932770 3.310357 83 (E')--V 1.932770 3.310357 84 (A1')--V 1.989032 3.270335 85 (E")--V 2.148710 3.311192 86 (E")--V 2.148710 3.311192 87 (A2')--V 2.299212 3.603819 88 (A2")--V 2.325158 3.124085 89 (E')--V 2.330689 3.547965 90 (E')--V 2.330689 3.547965 91 (E")--V 2.347316 3.141240 92 (E")--V 2.347316 3.141240 93 (A1')--V 2.356552 3.796372 94 (E')--V 2.376924 3.711589 95 (E')--V 2.376924 3.711589 96 (A2')--V 2.441119 3.419803 97 (A1")--V 2.472433 3.627340 98 (E')--V 2.496163 3.784010 99 (E')--V 2.496163 3.784010 100 (E")--V 2.598345 3.553883 101 (E")--V 2.598345 3.553883 102 (E')--V 2.711186 4.140357 103 (E')--V 2.711186 4.140357 104 (A2")--V 2.735243 3.729287 105 (E')--V 2.900519 4.501322 106 (E')--V 2.900519 4.501322 107 (A1')--V 2.901289 4.661256 108 (A2')--V 3.113251 4.563974 109 (E')--V 3.148201 4.609163 110 (E')--V 3.148201 4.609163 111 (A1')--V 3.152359 5.005700 112 (E')--V 3.442166 5.692294 113 (E')--V 3.442166 5.692294 114 (A1')--V 3.565710 6.697006 115 (E')--V 3.629115 7.638140 116 (E')--V 3.629115 7.638140 117 (A1')--V 4.020262 7.867430 118 (E')--V 4.166174 9.795202 119 (E')--V 4.166174 9.795202 120 (A1')--V 4.313000 8.870619 Total kinetic energy from orbitals= 2.403795313500D+02 Exact polarizability: 62.447 0.000 62.446 0.000 0.000 27.641 Approx polarizability: 84.828 0.000 84.828 0.000 0.000 40.291 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Borazine freq Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.07585 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73747 3 H 1 px Ryd( 2p) 0.00032 2.82231 4 H 1 py Ryd( 2p) 0.00011 2.54043 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16527 7 H 2 S Ryd( 2S) 0.00101 0.62900 8 H 2 px Ryd( 2p) 0.00049 2.94722 9 H 2 py Ryd( 2p) 0.00040 2.65616 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) 0.00001 2.39949 14 H 3 py Ryd( 2p) 0.00042 2.96325 15 H 3 pz Ryd( 2p) 0.00001 2.22599 16 H 4 S Val( 1S) 0.56573 0.16527 17 H 4 S Ryd( 2S) 0.00101 0.62900 18 H 4 px Ryd( 2p) 0.00049 2.94722 19 H 4 py Ryd( 2p) 0.00040 2.65616 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 0.16527 27 H 6 S Ryd( 2S) 0.00101 0.62900 28 H 6 px Ryd( 2p) 0.00035 2.51063 29 H 6 py Ryd( 2p) 0.00053 3.09276 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) 0.54926 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 2.20026 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) 0.54926 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 2.20026 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 0.62181 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 1.57971 73 B 9 dyz Ryd( 3d) 0.00057 1.50797 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) 1.38326 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59067 79 N 10 S Ryd( 4S) 0.00002 3.78952 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 1.28099 84 N 10 pz Val( 2p) 1.62704 -0.22312 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 2.73148 90 N 10 dz2 Ryd( 3d) 0.00040 2.36135 91 N 11 S Cor( 1S) 1.99943 -14.13064 92 N 11 S Val( 2S) 1.38326 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59067 94 N 11 S Ryd( 4S) 0.00002 3.78952 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 -0.22312 100 N 11 pz Ryd( 3p) 0.00005 0.82006 101 N 11 dxy Ryd( 3d) 0.00033 2.68401 102 N 11 dxz Ryd( 3d) 0.00006 1.95380 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 2.36135 106 N 12 S Cor( 1S) 1.99943 -14.13064 107 N 12 S Val( 2S) 1.38326 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59067 109 N 12 S Ryd( 4S) 0.00002 3.78952 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 -0.22312 115 N 12 pz Ryd( 3p) 0.00005 0.82006 116 N 12 dxy Ryd( 3d) 0.00033 2.68401 117 N 12 dxz Ryd( 3d) 0.00006 1.95380 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 2.36135 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43198 0.00000 0.56573 0.00228 0.56802 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43198 0.00000 0.56573 0.00228 0.56802 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43198 0.00000 0.56573 0.00228 0.56802 B 7 0.74697 1.99917 2.23866 0.01520 4.25303 B 8 0.74697 1.99917 2.23866 0.01520 4.25303 B 9 0.74697 1.99917 2.23866 0.01520 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 41.27972 0.72028 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28392 ( 97.613% of 30) ================== ============================ Total Lewis 41.27972 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67703 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72028 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 7 ( 54.03%) 0.7351* H 1 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( 37.48%)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 2. (1.98495) BD ( 1) H 2 - N 12 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 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 3. (1.98670) BD ( 1) H 3 - B 9 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 ( 45.97%) 0.6780* B 9 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.0000 0.0000 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 4. (1.98495) BD ( 1) H 4 - N 11 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -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 5. (1.98670) BD ( 1) H 5 - B 8 ( 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 8 s( 37.48%)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 10 ( 28.08%) 0.5299* H 6 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 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -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 0.3932 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. (1.98438) 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 9. (1.82090) BD ( 2) B 7 - N 12 ( 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 -0.0096 -0.0606 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 -0.0037 0.0027 0.0000 0.0000 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 -0.3932 -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. (1.82090) BD ( 2) B 8 - N 10 ( 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 0.0573 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 12. (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 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. (1.82090) BD ( 2) B 9 - N 11 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 0.0042 0.0019 0.0000 0.0000 15. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -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 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 0.0301 0.0174 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.12%)p99.99( 99.88%) 24. (0.00001) RY*( 3) H 1 s( 0.04%)p99.99( 99.96%) 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%)p64.91( 98.48%) 30. (0.00026) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0348 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 32. (0.00001) RY*( 3) H 3 s( 0.16%)p99.99( 99.84%) 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 -0.1036 -0.0598 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 -0.5000 0.8660 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.91( 98.48%) 38. (0.00026) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0301 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 0.0000 0.1196 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 1.0000 0.0000 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.91( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -0.0479 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 -0.4913 0.8695 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 -0.0258 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 -0.5341 -0.2871 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 -0.0479 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 0.5074 0.8602 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 0.0258 -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 0.5157 -0.3190 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 -0.0479 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 0.0789 -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( 0.23%) 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 0.0789 -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 0.0789 -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 7 ( 45.97%) 0.6780* H 1 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( 37.48%)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 107. (0.01234) BD*( 1) H 2 - N 12 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 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 108. (0.00614) BD*( 1) H 3 - B 9 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 0.0000 ( 54.03%) -0.7351* B 9 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0000 0.0000 0.7899 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.0098 109. (0.01234) BD*( 1) H 4 - N 11 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -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 110. (0.00614) BD*( 1) H 5 - B 8 ( 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 8 s( 37.48%)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 10 ( 71.92%) 0.8481* H 6 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 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -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 0.3932 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. (0.01539) 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 114. (0.17642) BD*( 2) B 7 - N 12 ( 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 -0.0096 -0.0606 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 -0.0037 0.0027 0.0000 0.0000 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 -0.3932 -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. (0.17642) BD*( 2) B 8 - N 10 ( 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 0.0573 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 117. (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 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. (0.17642) BD*( 2) B 9 - N 11 ( 88.21%) 0.9392* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 0.0042 0.0019 0.0000 0.0000 120. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -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 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 90.0 151.4 90.0 149.1 2.3 90.0 335.5 4.1 8. BD ( 1) B 7 - N 12 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 9. BD ( 2) B 7 - N 12 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 10 90.0 28.6 90.0 30.9 2.3 90.0 204.5 4.1 11. BD ( 2) B 8 - N 10 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 11 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 13. BD ( 1) B 9 - N 11 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 14. BD ( 2) B 9 - N 11 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 114. BD*( 2) B 7 - N 12 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 10 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 11 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 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 1. BD ( 1) H 1 - B 7 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 1. BD ( 1) H 1 - B 7 /120. BD*( 1) B 9 - N 12 3.38 0.91 0.050 2. BD ( 1) H 2 - N 12 / 46. RY*( 1) B 7 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /113. BD*( 1) B 7 - N 12 1.12 1.12 0.032 2. BD ( 1) H 2 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /120. BD*( 1) B 9 - N 12 1.12 1.12 0.032 3. BD ( 1) H 3 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 /113. BD*( 1) B 7 - N 12 3.38 0.91 0.050 3. BD ( 1) H 3 - B 9 /117. BD*( 1) B 8 - N 11 3.38 0.91 0.050 4. BD ( 1) H 4 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 4. BD ( 1) H 4 - N 11 /117. BD*( 1) B 8 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /120. BD*( 1) B 9 - N 12 1.83 1.12 0.040 5. BD ( 1) H 5 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) H 5 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 5. BD ( 1) H 5 - B 8 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 6. BD ( 1) H 6 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /113. BD*( 1) B 7 - N 12 1.83 1.12 0.040 6. BD ( 1) H 6 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /117. BD*( 1) B 8 - N 11 1.83 1.12 0.040 7. BD ( 1) B 7 - N 10 / 57. RY*( 2) B 8 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /110. BD*( 1) H 5 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 10 1.64 1.18 0.039 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /117. BD*( 1) B 8 - N 11 0.63 1.19 0.025 8. BD ( 1) B 7 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 8. BD ( 1) B 7 - N 12 /107. BD*( 1) H 2 - N 12 1.64 1.18 0.039 8. BD ( 1) B 7 - N 12 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 8. BD ( 1) B 7 - N 12 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 8. BD ( 1) B 7 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 8. BD ( 1) B 7 - N 12 /120. BD*( 1) B 9 - N 12 5.00 1.19 0.069 9. BD ( 2) B 7 - N 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 9. BD ( 2) B 7 - N 12 / 68. RY*( 3) B 9 0.95 1.85 0.039 9. BD ( 2) B 7 - N 12 / 72. RY*( 7) B 9 1.17 1.08 0.033 9. BD ( 2) B 7 - N 12 /114. BD*( 2) B 7 - N 12 0.72 0.33 0.014 9. BD ( 2) B 7 - N 12 /119. BD*( 2) B 9 - N 11 37.57 0.33 0.100 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 /106. BD*( 1) H 1 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /111. BD*( 1) H 6 - N 10 1.64 1.18 0.039 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 /113. BD*( 1) B 7 - N 12 0.63 1.19 0.025 11. BD ( 2) B 8 - N 10 / 43. RY*( 2) H 6 0.74 2.54 0.040 11. BD ( 2) B 8 - N 10 / 48. RY*( 3) B 7 0.95 1.85 0.039 11. BD ( 2) B 8 - N 10 / 52. RY*( 7) B 7 1.17 1.08 0.033 11. BD ( 2) B 8 - N 10 /114. BD*( 2) B 7 - N 12 37.57 0.33 0.100 11. BD ( 2) B 8 - N 10 /116. BD*( 2) B 8 - N 10 0.72 0.33 0.014 12. BD ( 1) B 8 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) B 8 - N 11 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 12. BD ( 1) B 8 - N 11 /109. BD*( 1) H 4 - N 11 1.64 1.18 0.039 12. BD ( 1) B 8 - N 11 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 12. BD ( 1) B 8 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 12. BD ( 1) B 8 - N 11 /120. BD*( 1) B 9 - N 12 0.63 1.19 0.025 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 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /109. BD*( 1) H 4 - N 11 1.64 1.18 0.039 13. BD ( 1) B 9 - N 11 /110. BD*( 1) H 5 - B 8 1.52 1.20 0.038 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 /117. BD*( 1) B 8 - N 11 5.00 1.19 0.069 14. BD ( 2) B 9 - N 11 / 35. RY*( 2) H 4 0.74 2.54 0.040 14. BD ( 2) B 9 - N 11 / 58. RY*( 3) B 8 0.95 1.85 0.039 14. BD ( 2) B 9 - N 11 / 62. RY*( 7) B 8 1.17 1.08 0.033 14. BD ( 2) B 9 - N 11 /116. BD*( 2) B 8 - N 10 37.57 0.33 0.100 14. BD ( 2) B 9 - N 11 /119. BD*( 2) B 9 - N 11 0.72 0.33 0.014 15. BD ( 1) B 9 - N 12 / 47. RY*( 2) B 7 1.29 1.11 0.034 15. BD ( 1) B 9 - N 12 /106. BD*( 1) H 1 - B 7 1.52 1.20 0.038 15. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 12 1.64 1.18 0.039 15. BD ( 1) B 9 - N 12 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 15. BD ( 1) B 9 - N 12 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 15. BD ( 1) B 9 - N 12 /113. BD*( 1) B 7 - N 12 5.00 1.19 0.069 16. CR ( 1) B 7 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 10 2.03 7.16 0.108 16. CR ( 1) B 7 /120. BD*( 1) B 9 - N 12 2.03 7.16 0.108 17. CR ( 1) B 8 /109. BD*( 1) H 4 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /109. BD*( 1) H 4 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /113. BD*( 1) B 7 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /117. 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 /117. 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 /113. BD*( 1) B 7 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /120. BD*( 1) B 9 - N 12 0.75 14.64 0.094 114. BD*( 2) B 7 - N 12 / 48. RY*( 3) B 7 0.52 1.51 0.084 114. BD*( 2) B 7 - N 12 / 52. RY*( 7) B 7 1.60 0.75 0.104 116. BD*( 2) B 8 - N 10 / 58. RY*( 3) B 8 0.52 1.51 0.084 116. BD*( 2) B 8 - N 10 / 62. RY*( 7) B 8 1.60 0.75 0.104 119. BD*( 2) B 9 - N 11 / 68. RY*( 3) B 9 0.52 1.51 0.084 119. BD*( 2) B 9 - N 11 / 72. RY*( 7) B 9 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 7 1.98670 -0.40394 115(v),120(v),76(v),96(v) 2. BD ( 1) H 2 - N 12 1.98495 -0.61480 112(v),118(v),113(g),120(g) 46(v),66(v) 3. BD ( 1) H 3 - B 9 1.98670 -0.40394 113(v),117(v),86(v),96(v) 4. BD ( 1) H 4 - N 11 1.98495 -0.61480 115(v),120(v),117(g),118(g) 56(v),66(v) 5. BD ( 1) H 5 - B 8 1.98670 -0.40394 112(v),118(v),76(v),86(v) 6. BD ( 1) H 6 - N 10 1.98495 -0.61480 113(v),117(v),112(g),115(g) 46(v),56(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68871 115(g),107(v),111(g),110(v) 57(v),117(v) 8. BD ( 1) B 7 - N 12 1.98438 -0.68871 120(g),111(v),107(g),108(v) 67(v),118(v) 9. BD ( 2) B 7 - N 12 1.82090 -0.27139 119(v),72(v),68(v),27(v) 114(g) 10. BD ( 1) B 8 - N 10 1.98438 -0.68871 112(g),109(v),111(g),106(v) 47(v),113(v) 11. BD ( 2) B 8 - N 10 1.82090 -0.27139 114(v),52(v),48(v),43(v) 116(g) 12. BD ( 1) B 8 - N 11 1.98438 -0.68871 118(g),111(v),109(g),108(v) 67(v),120(v) 13. BD ( 1) B 9 - N 11 1.98438 -0.68871 117(g),107(v),109(g),110(v) 57(v),115(v) 14. BD ( 2) B 9 - N 11 1.82090 -0.27139 116(v),62(v),58(v),35(v) 119(g) 15. BD ( 1) B 9 - N 12 1.98438 -0.68871 113(g),109(v),107(g),106(v) 47(v),112(v) 16. CR ( 1) B 7 1.99917 -6.65247 115(v),120(v),107(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65247 112(v),118(v),109(v),111(v) 18. CR ( 1) B 9 1.99917 -6.65247 113(v),117(v),107(v),109(v) 19. CR ( 1) N 10 1.99943 -14.13097 47(v),57(v),112(g),115(g) 20. CR ( 1) N 11 1.99943 -14.13097 57(v),67(v),117(g),118(g) 21. CR ( 1) N 12 1.99943 -14.13097 47(v),67(v),113(g),120(g) 22. RY*( 1) H 1 0.00026 0.73512 23. RY*( 2) H 1 0.00001 2.82214 24. RY*( 3) H 1 0.00001 2.54026 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69913 27. RY*( 2) H 2 0.00039 2.26810 28. RY*( 3) H 2 0.00035 2.51063 29. RY*( 4) H 2 0.00001 3.01237 30. RY*( 1) H 3 0.00026 0.73512 31. RY*( 2) H 3 0.00001 2.39949 32. RY*( 3) H 3 0.00001 2.96291 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) H 4 0.00102 0.69913 35. RY*( 2) H 4 0.00039 2.26810 36. RY*( 3) H 4 0.00035 2.51063 37. RY*( 4) H 4 0.00001 3.01237 38. RY*( 1) H 5 0.00026 0.73512 39. RY*( 2) H 5 0.00001 2.82214 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 0.69913 43. RY*( 2) H 6 0.00039 2.26810 44. RY*( 3) H 6 0.00035 2.51063 45. RY*( 4) H 6 0.00001 3.01237 46. RY*( 1) B 7 0.00332 0.91846 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 0.81065 53. RY*( 8) B 7 0.00000 2.16660 54. RY*( 9) B 7 0.00000 1.14397 55. RY*( 10) B 7 0.00001 1.89135 56. RY*( 1) B 8 0.00332 0.91846 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 0.81065 63. RY*( 8) B 8 0.00000 2.16660 64. RY*( 9) B 8 0.00000 1.14397 65. RY*( 10) B 8 0.00001 1.89135 66. RY*( 1) B 9 0.00332 0.91846 67. RY*( 2) B 9 0.00272 0.42622 68. RY*( 3) B 9 0.00202 1.57571 69. RY*( 4) B 9 0.00072 0.92292 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 0.81065 73. RY*( 8) B 9 0.00000 1.14397 74. RY*( 9) B 9 0.00000 2.16895 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 1.19037 78. RY*( 3) N 10 0.00010 2.12744 79. RY*( 4) N 10 0.00009 1.25288 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 3.43740 83. RY*( 8) N 10 0.00000 1.51108 84. RY*( 9) N 10 0.00001 2.49541 85. RY*( 10) N 10 0.00001 2.22082 86. RY*( 1) N 11 0.00156 1.47219 87. RY*( 2) N 11 0.00095 1.19037 88. RY*( 3) N 11 0.00010 2.12744 89. RY*( 4) N 11 0.00009 1.25288 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 3.44087 93. RY*( 8) N 11 0.00000 1.51108 94. RY*( 9) N 11 0.00001 2.49073 95. RY*( 10) N 11 0.00001 2.22204 96. RY*( 1) N 12 0.00156 1.47219 97. RY*( 2) N 12 0.00095 1.19037 98. RY*( 3) N 12 0.00010 2.12744 99. RY*( 4) N 12 0.00009 1.25288 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 3.44087 103. RY*( 8) N 12 0.00000 1.51108 104. RY*( 9) N 12 0.00001 2.49073 105. RY*( 10) N 12 0.00001 2.22204 106. BD*( 1) H 1 - B 7 0.00614 0.50974 107. BD*( 1) H 2 - N 12 0.01234 0.49137 108. BD*( 1) H 3 - B 9 0.00614 0.50974 109. BD*( 1) H 4 - N 11 0.01234 0.49137 110. BD*( 1) H 5 - B 8 0.00614 0.50974 111. BD*( 1) H 6 - N 10 0.01234 0.49137 112. BD*( 1) B 7 - N 10 0.01539 0.50520 113. BD*( 1) B 7 - N 12 0.01539 0.50520 114. BD*( 2) B 7 - N 12 0.17642 0.06321 119(v),116(v),52(g),48(g) 115. BD*( 1) B 8 - N 10 0.01539 0.50520 116. BD*( 2) B 8 - N 10 0.17642 0.06321 114(v),119(v),62(g),58(g) 117. BD*( 1) B 8 - N 11 0.01539 0.50520 118. BD*( 1) B 9 - N 11 0.01539 0.50520 119. BD*( 2) B 9 - N 11 0.17642 0.06321 114(v),116(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01539 0.50520 ------------------------------- Total Lewis 41.27972 ( 98.2850%) Valence non-Lewis 0.67703 ( 1.6120%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0105 -0.0090 -0.0035 2.8223 2.8805 4.1465 Low frequencies --- 289.7095 289.7101 404.4118 Diagonal vibrational polarizability: 7.3602851 7.3601183 14.1143994 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 -- 289.7095 289.7101 404.4118 Red. masses -- 2.9240 2.9240 1.9249 Frc consts -- 0.1446 0.1446 0.1855 IR Inten -- 0.0000 0.0000 23.5249 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.09 0.00 0.00 0.69 0.00 0.00 0.53 2 1 0.00 0.00 -0.21 0.00 0.00 -0.16 0.00 0.00 0.16 3 1 0.00 0.00 0.64 0.00 0.00 -0.27 0.00 0.00 0.53 4 1 0.00 0.00 -0.03 0.00 0.00 0.27 0.00 0.00 0.16 5 1 0.00 0.00 -0.56 0.00 0.00 -0.42 0.00 0.00 0.53 6 1 0.00 0.00 0.25 0.00 0.00 -0.10 0.00 0.00 0.16 7 5 0.00 0.00 -0.03 0.00 0.00 0.22 0.00 0.00 0.10 8 5 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 0.10 9 5 0.00 0.00 0.21 0.00 0.00 -0.09 0.00 0.00 0.10 10 7 0.00 0.00 0.22 0.00 0.00 -0.09 0.00 0.00 -0.13 11 7 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 -0.13 12 7 0.00 0.00 -0.19 0.00 0.00 -0.15 0.00 0.00 -0.13 4 5 6 E' E' E" Frequencies -- 525.0772 525.0794 710.3730 Red. masses -- 6.4514 6.4514 1.1572 Frc consts -- 1.0480 1.0480 0.3441 IR Inten -- 0.6339 0.6342 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.27 0.00 0.33 0.10 0.00 0.00 0.00 0.10 2 1 0.14 -0.24 0.00 -0.30 0.04 0.00 0.00 0.00 0.76 3 1 -0.05 0.35 0.00 0.25 0.07 0.00 0.00 0.00 0.03 4 1 -0.02 -0.21 0.00 -0.32 -0.12 0.00 0.00 0.00 -0.60 5 1 -0.11 0.28 0.00 0.32 0.01 0.00 0.00 0.00 -0.13 6 1 0.03 -0.35 0.00 -0.18 -0.07 0.00 0.00 0.00 -0.16 7 5 0.17 -0.05 0.00 0.27 0.21 0.00 0.00 0.00 -0.04 8 5 -0.25 0.03 0.00 0.19 -0.21 0.00 0.00 0.00 0.05 9 5 0.02 0.35 0.00 -0.13 0.07 0.00 0.00 0.00 -0.01 10 7 -0.03 -0.36 0.00 0.18 -0.07 0.00 0.00 0.00 0.01 11 7 -0.19 0.09 0.00 -0.27 -0.22 0.00 0.00 0.00 0.06 12 7 0.27 0.00 0.00 -0.18 0.24 0.00 0.00 0.00 -0.07 7 8 9 E" A2" A1' Frequencies -- 710.3751 732.4810 864.4436 Red. masses -- 1.1572 1.2622 7.4065 Frc consts -- 0.3441 0.3990 3.2609 IR Inten -- 0.0000 59.8606 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.09 0.00 0.00 0.08 0.02 0.01 0.00 2 1 0.00 0.00 -0.26 0.00 0.00 0.56 0.36 -0.21 0.00 3 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 4 1 0.00 0.00 -0.53 0.00 0.00 0.56 -0.36 -0.21 0.00 5 1 0.00 0.00 0.04 0.00 0.00 0.08 -0.02 0.01 0.00 6 1 0.00 0.00 0.78 0.00 0.00 0.56 0.00 0.41 0.00 7 5 0.00 0.00 -0.03 0.00 0.00 -0.09 0.01 0.00 0.00 8 5 0.00 0.00 -0.02 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 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 12 7 0.00 0.00 0.02 0.00 0.00 0.02 0.35 -0.20 0.00 10 11 12 E" E" A2" Frequencies -- 927.5504 927.5516 936.9378 Red. masses -- 1.4801 1.4801 1.4557 Frc consts -- 0.7503 0.7503 0.7529 IR Inten -- 0.0000 0.0000 236.2038 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.15 0.00 0.00 0.76 0.00 0.00 0.49 2 1 0.00 0.00 -0.14 0.00 0.00 -0.12 0.00 0.00 -0.28 3 1 0.00 0.00 0.74 0.00 0.00 -0.25 0.00 0.00 0.49 4 1 0.00 0.00 -0.04 0.00 0.00 0.18 0.00 0.00 -0.28 5 1 0.00 0.00 -0.58 0.00 0.00 -0.51 0.00 0.00 0.49 6 1 0.00 0.00 0.17 0.00 0.00 -0.06 0.00 0.00 -0.28 7 5 0.00 0.00 0.03 0.00 0.00 -0.16 0.00 0.00 -0.10 8 5 0.00 0.00 0.13 0.00 0.00 0.11 0.00 0.00 -0.10 9 5 0.00 0.00 -0.16 0.00 0.00 0.05 0.00 0.00 -0.10 10 7 0.00 0.00 -0.05 0.00 0.00 0.02 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 0.03 0.00 0.00 0.06 13 14 15 ?A ?A ?A Frequencies -- 944.5087 944.5099 944.9380 Red. masses -- 1.6462 1.6462 5.7236 Frc consts -- 0.8652 0.8652 3.0111 IR Inten -- 0.0041 0.0041 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.37 0.52 0.00 0.04 -0.32 0.00 0.36 0.21 0.00 2 1 0.18 0.20 0.00 0.02 0.20 0.00 0.01 0.00 0.00 3 1 -0.06 -0.14 0.00 0.70 -0.01 0.00 0.00 -0.42 0.00 4 1 -0.18 0.23 0.00 -0.01 -0.16 0.00 -0.01 0.00 0.00 5 1 0.36 0.46 0.00 0.10 0.41 0.00 -0.36 0.21 0.00 6 1 -0.03 -0.10 0.00 0.32 -0.01 0.00 0.00 0.01 0.00 7 5 -0.10 0.06 0.00 -0.08 -0.10 0.00 0.34 0.20 0.00 8 5 0.11 0.04 0.00 -0.06 0.11 0.00 -0.34 0.20 0.00 9 5 -0.01 -0.13 0.00 0.11 -0.01 0.00 0.00 -0.40 0.00 10 7 0.00 -0.09 0.00 0.05 -0.01 0.00 0.00 -0.01 0.00 11 7 -0.05 0.02 0.00 -0.06 -0.06 0.00 0.01 0.00 0.00 12 7 0.06 0.01 0.00 -0.05 0.06 0.00 -0.01 0.00 0.00 16 17 18 A2' E' E' Frequencies -- 1051.8668 1080.6899 1080.6907 Red. masses -- 1.0306 1.2599 1.2599 Frc consts -- 0.6718 0.8669 0.8669 IR Inten -- 0.0000 0.1993 0.1994 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 0.43 0.00 0.25 -0.40 0.00 0.07 -0.21 0.00 2 1 -0.15 -0.26 0.00 0.06 0.03 0.00 0.30 0.53 0.00 3 1 0.49 0.00 0.00 0.42 -0.03 0.00 -0.30 -0.04 0.00 4 1 -0.15 0.26 0.00 -0.27 0.49 0.00 -0.16 0.20 0.00 5 1 -0.25 -0.43 0.00 0.02 -0.07 0.00 -0.26 -0.44 0.00 6 1 0.30 0.00 0.00 -0.50 -0.02 0.00 0.36 -0.03 0.00 7 5 0.00 -0.01 0.00 0.03 -0.01 0.00 -0.04 -0.03 0.00 8 5 0.00 0.01 0.00 0.04 -0.03 0.00 -0.02 -0.02 0.00 9 5 -0.01 0.00 0.00 0.02 -0.03 0.00 -0.01 -0.04 0.00 10 7 0.02 0.00 0.00 -0.08 -0.02 0.00 0.06 -0.03 0.00 11 7 -0.01 0.02 0.00 -0.03 0.08 0.00 -0.05 0.02 0.00 12 7 -0.01 -0.02 0.00 0.04 -0.01 0.00 0.04 0.08 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.2998 1314.1246 1400.1490 Red. masses -- 4.3235 1.4703 1.9481 Frc consts -- 3.9504 1.4960 2.2501 IR Inten -- 0.0000 0.0000 10.9562 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.23 -0.41 0.00 2 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 -0.10 -0.33 0.00 3 1 -0.28 0.00 0.00 -0.24 0.00 0.00 0.21 -0.09 0.00 4 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.30 -0.53 0.00 5 1 0.14 0.25 0.00 0.12 0.21 0.00 -0.05 -0.27 0.00 6 1 0.38 0.00 0.00 0.51 0.00 0.00 0.27 -0.08 0.00 7 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.11 0.17 0.00 8 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.11 0.07 0.00 9 5 0.29 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.07 0.00 10 7 0.15 0.00 0.00 -0.11 0.00 0.00 -0.03 -0.07 0.00 11 7 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.04 0.06 0.00 12 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.08 0.00 0.00 22 23 24 E' E' E' Frequencies -- 1400.1508 1492.2385 1492.2390 Red. masses -- 1.9481 4.2284 4.2284 Frc consts -- 2.2501 5.5476 5.5475 IR Inten -- 10.9601 493.8971 493.8942 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.03 0.00 0.21 0.00 0.00 -0.04 0.24 0.00 2 1 -0.30 -0.42 0.00 0.29 0.53 0.00 -0.11 -0.01 0.00 3 1 -0.42 -0.05 0.00 -0.14 0.16 0.00 -0.20 -0.12 0.00 4 1 -0.10 -0.01 0.00 -0.20 0.17 0.00 0.24 -0.50 0.00 5 1 -0.24 -0.31 0.00 -0.11 -0.22 0.00 0.18 -0.08 0.00 6 1 -0.55 -0.04 0.00 0.35 -0.07 0.00 0.49 0.05 0.00 7 5 -0.06 -0.05 0.00 0.08 0.17 0.00 0.18 -0.17 0.00 8 5 0.05 0.17 0.00 0.15 0.22 0.00 0.13 -0.11 0.00 9 5 0.18 -0.03 0.00 0.15 0.14 0.00 0.21 -0.10 0.00 10 7 0.07 -0.04 0.00 -0.16 -0.08 0.00 -0.23 0.05 0.00 11 7 -0.07 -0.05 0.00 -0.02 -0.14 0.00 -0.16 0.20 0.00 12 7 -0.01 0.08 0.00 -0.15 -0.24 0.00 -0.07 0.07 0.00 25 26 27 E' E' A1' Frequencies -- 2641.2756 2641.2761 2651.1889 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5160 4.5160 4.5592 IR Inten -- 283.5501 283.5559 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.10 0.00 0.68 0.39 0.00 -0.50 -0.29 0.00 2 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 3 1 0.00 0.78 0.00 0.00 0.21 0.00 0.00 0.57 0.00 4 1 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 -0.50 0.29 0.00 0.49 -0.29 0.00 0.50 -0.29 0.00 6 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 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 -0.07 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 -- 3641.4828 3643.3081 3643.3085 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4129 8.4160 8.4160 IR Inten -- 0.0000 39.7075 39.7092 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 -0.19 0.11 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 -0.50 -0.29 0.00 0.49 0.28 0.00 0.51 0.29 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.58 0.00 0.00 0.79 0.00 0.00 -0.20 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 0.01 0.00 11 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 12 7 -0.04 0.02 0.00 0.01 -0.01 0.00 -0.05 0.03 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 -- 342.55942 342.55942 685.11885 X 0.79418 -0.60768 0.00000 Y 0.60768 0.79418 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): 5.26840 5.26840 2.63420 Zero-point vibrational energy 245814.3 (Joules/Mol) 58.75103 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.83 416.83 581.86 755.47 755.47 (Kelvin) 1022.07 1022.07 1053.88 1243.74 1334.54 1334.54 1348.04 1358.94 1358.94 1359.55 1513.40 1554.87 1554.87 1791.71 1890.73 2014.50 2014.50 2147.00 2147.00 3800.20 3800.20 3814.46 5239.28 5241.90 5241.90 Zero-point correction= 0.093626 (Hartree/Particle) Thermal correction to Energy= 0.098836 Thermal correction to Enthalpy= 0.099780 Thermal correction to Gibbs Free Energy= 0.067192 Sum of electronic and zero-point Energies= -242.590973 Sum of electronic and thermal Energies= -242.585763 Sum of electronic and thermal Enthalpies= -242.584819 Sum of electronic and thermal Free Energies= -242.617407 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.020 20.443 68.587 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.243 14.481 7.166 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.476 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.124135D-30 -30.906107 -71.163941 Total V=0 0.144095D+13 12.158649 27.996323 Vib (Bot) 0.255694D-42 -42.592280 -98.072348 Vib (Bot) 1 0.660191D+00 -0.180330 -0.415226 Vib (Bot) 2 0.660189D+00 -0.180331 -0.415228 Vib (Bot) 3 0.439302D+00 -0.357237 -0.822568 Vib (Bot) 4 0.305976D+00 -0.514312 -1.184248 Vib (Bot) 5 0.305974D+00 -0.514315 -1.184254 Vib (V=0) 0.296808D+01 0.472476 1.087916 Vib (V=0) 1 0.132816D+01 0.123251 0.283796 Vib (V=0) 2 0.132816D+01 0.123251 0.283795 Vib (V=0) 3 0.116557D+01 0.066539 0.153212 Vib (V=0) 4 0.108619D+01 0.035907 0.082678 Vib (V=0) 5 0.108619D+01 0.035906 0.082677 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169166D+05 4.228314 9.736053 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000073880 0.000042655 0.000000000 2 1 -0.000029155 0.000016833 0.000000000 3 1 0.000000000 -0.000085309 0.000000000 4 1 0.000029155 0.000016833 0.000000000 5 1 -0.000073880 0.000042655 0.000000000 6 1 0.000000000 -0.000033666 0.000000000 7 5 -0.000174318 -0.000100642 0.000000000 8 5 0.000174318 -0.000100642 0.000000000 9 5 0.000000000 0.000201285 0.000000000 10 7 0.000000000 0.000014983 0.000000000 11 7 -0.000012975 -0.000007491 0.000000000 12 7 0.000012975 -0.000007491 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201285 RMS 0.000063999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00862 0.00862 0.01376 0.02655 0.03930 Eigenvalues --- 0.03930 0.04350 0.04724 0.04724 0.05460 Eigenvalues --- 0.05460 0.08140 0.08140 0.13847 0.16584 Eigenvalues --- 0.16584 0.17009 0.17468 0.22399 0.32883 Eigenvalues --- 0.32883 0.60008 0.60008 0.71565 0.74221 Eigenvalues --- 0.99816 0.99816 1.15133 1.15133 1.15377 Angle between quadratic step and forces= 18.51 degrees. ClnCor: largest displacement from symmetrization is 6.05D-09 for atom 9. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 6. 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 4.33015 0.00007 0.00000 0.00006 0.00006 4.33020 Y1 2.50001 0.00004 0.00000 0.00003 0.00003 2.50004 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.95919 -0.00003 0.00000 -0.00010 -0.00010 3.95909 Y2 -2.28584 0.00002 0.00000 0.00006 0.00006 -2.28578 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -5.00002 -0.00009 0.00000 -0.00006 -0.00006 -5.00009 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.95919 0.00003 0.00000 0.00010 0.00010 -3.95909 Y4 -2.28584 0.00002 0.00000 0.00006 0.00006 -2.28578 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -4.33015 -0.00007 0.00000 -0.00006 -0.00006 -4.33020 Y5 2.50001 0.00004 0.00000 0.00003 0.00003 2.50004 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 4.57168 -0.00003 0.00000 -0.00012 -0.00012 4.57156 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 2.37458 -0.00017 0.00000 -0.00027 -0.00027 2.37432 Y7 1.37097 -0.00010 0.00000 -0.00015 -0.00015 1.37081 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -2.37458 0.00017 0.00000 0.00027 0.00027 -2.37432 Y8 1.37097 -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 -2.74193 0.00020 0.00000 0.00031 0.00031 -2.74162 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 2.66353 0.00001 0.00000 -0.00003 -0.00003 2.66350 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.30668 -0.00001 0.00000 0.00003 0.00003 -2.30665 Y11 -1.33176 -0.00001 0.00000 0.00002 0.00002 -1.33175 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 2.30668 0.00001 0.00000 -0.00003 -0.00003 2.30665 Y12 -1.33176 -0.00001 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 0.000201 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.063921D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-125|Freq|RB3LYP|6-31G(d,p)|B3H6N3|SK716|24- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity i ntegral=grid=ultrafine||Borazine freq||0,1|H,2.2914160715,1.3229498762 ,0.|H,2.0951138089,-1.2096143311,0.|H,0.,-2.6458991809,0.|H,-2.0951138 089,-1.2096143311,0.|H,-2.2914160715,1.3229498762,0.|H,0.,2.4192292335 ,0.|B,1.2565749545,0.7254840787,0.|B,-1.2565749545,0.7254840787,0.|B,0 .,-1.450967586,0.|N,0.,1.409479,0.|N,-1.2206444551,-0.7047392143,0.|N, 1.2206444551,-0.7047392143,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF =-242.684599|RMSD=3.516e-009|RMSF=6.400e-005|ZeroPoint=0.0936257|Therm al=0.0988358|Dipole=0.,0.,0.|DipoleDeriv=-0.3053727,-0.1008525,0.,-0.1 008535,-0.1888999,0.,0.,0.,-0.1248924,0.1409335,0.0237241,0.,0.0237163 ,0.1683294,0.,0.,0.,0.2573522,-0.1306762,-0.0000036,0.,-0.0000041,-0.3 635991,0.,0.,0.,-0.1248964,0.1409335,-0.0237241,0.,-0.0237163,0.168329 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Job cpu time: 0 days 0 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 15:41:35 2018.