Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10564. 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=\\icnas2.cc.ic.ac.uk\dmd216\MODELLING\dmd_bh3nh3_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------ bh3nh3 frequency and MOs ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. -0.93721 N 0. 0. 0.73134 H 0. -1.17082 -1.24139 H -1.01396 0.58541 -1.24139 H 1.01396 0.58541 -1.24139 H 0. 0.9506 1.09695 H -0.82324 -0.4753 1.09695 H 0.82324 -0.4753 1.09695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.937212 2 7 0 0.000000 0.000000 0.731342 3 1 0 0.000000 -1.170817 -1.241393 4 1 0 -1.013957 0.585408 -1.241393 5 1 0 1.013957 0.585408 -1.241393 6 1 0 0.000000 0.950598 1.096948 7 1 0 -0.823242 -0.475299 1.096948 8 1 0 0.823242 -0.475299 1.096948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 N 1.668554 0.000000 3 H 1.209685 2.294013 0.000000 4 H 1.209685 2.294013 2.027914 0.000000 5 H 1.209685 2.294013 2.027914 2.027914 0.000000 6 H 2.245316 1.018481 3.157252 2.574745 2.574745 7 H 2.245316 1.018481 2.574745 2.574745 3.157252 8 H 2.245316 1.018481 2.574745 3.157252 2.574745 6 7 8 6 H 0.000000 7 H 1.646484 0.000000 8 H 1.646484 1.646484 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.937212 2 7 0 0.000000 0.000000 0.731342 3 1 0 -1.170817 0.000000 -1.241393 4 1 0 0.585408 1.013957 -1.241393 5 1 0 0.585408 -1.013957 -1.241393 6 1 0 0.950598 0.000000 1.096948 7 1 0 -0.475299 0.823242 1.096948 8 1 0 -0.475299 -0.823242 1.096948 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4910748 17.4948789 17.4948789 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4354227768 Hartrees. NAtoms= 8 NActive= 8 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= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2587207. 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) = -83.2246902994 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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 canonical form, NReq=2557799. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.99D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.65D-09 3.37D-05. 10 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.72D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.42D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 86 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41333 -6.67459 -0.94736 -0.54779 -0.54779 Alpha occ. eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 Alpha virt. eigenvalues -- 0.02817 0.10589 0.10589 0.18554 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24962 0.45491 0.45491 0.47859 Alpha virt. eigenvalues -- 0.65287 0.65287 0.66872 0.78882 0.80145 Alpha virt. eigenvalues -- 0.80145 0.88741 0.95674 0.95674 0.99953 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44150 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66070 1.76083 1.76083 2.00534 2.08651 Alpha virt. eigenvalues -- 2.18125 2.18126 2.27048 2.27048 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44766 2.69187 2.69187 Alpha virt. eigenvalues -- 2.72492 2.90672 2.90672 3.04093 3.16375 Alpha virt. eigenvalues -- 3.21927 3.21927 3.40208 3.40208 3.63682 Alpha virt. eigenvalues -- 4.11343 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41333 -6.67459 -0.94736 -0.54779 -0.54779 1 1 B 1S -0.00001 0.99298 -0.02700 0.00000 0.00000 2 2S -0.00017 0.05631 0.03779 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.04739 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.04739 5 2PZ 0.00021 0.00146 0.04145 0.00000 0.00000 6 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.00180 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.00180 9 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 10 4XX 0.00000 -0.00921 -0.00342 -0.00079 0.00000 11 4YY 0.00000 -0.00921 -0.00342 0.00079 0.00000 12 4ZZ 0.00046 -0.00924 0.01342 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00091 14 4XZ 0.00000 0.00000 0.00000 0.00729 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00729 16 2 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 17 2S 0.03475 0.00002 0.42798 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.49483 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.49483 20 2PZ 0.00085 0.00036 0.06403 0.00000 0.00000 21 3S 0.00450 0.00153 0.43477 -0.00001 0.00000 22 3PX 0.00000 0.00000 0.00000 0.25308 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.25307 24 3PZ -0.00033 -0.00171 0.02087 0.00000 0.00000 25 4XX -0.00828 -0.00020 -0.00880 0.01243 0.00000 26 4YY -0.00828 -0.00020 -0.00880 -0.01243 0.00000 27 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 -0.01435 29 4XZ 0.00000 0.00000 0.00000 0.01947 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01947 31 3 H 1S 0.00004 -0.00063 0.00783 -0.02020 0.00000 32 2S 0.00008 0.00507 0.00792 -0.01935 0.00000 33 3PX 0.00001 0.00030 0.00134 -0.00044 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00091 35 3PZ -0.00002 0.00009 0.00083 -0.00059 0.00000 36 4 H 1S 0.00004 -0.00063 0.00783 0.01010 0.01749 37 2S 0.00008 0.00507 0.00792 0.00967 0.01675 38 3PX -0.00001 -0.00015 -0.00067 0.00057 -0.00059 39 3PY -0.00001 -0.00026 -0.00116 -0.00059 -0.00011 40 3PZ -0.00002 0.00009 0.00083 0.00030 0.00051 41 5 H 1S 0.00004 -0.00063 0.00783 0.01010 -0.01749 42 2S 0.00008 0.00507 0.00792 0.00967 -0.01675 43 3PX -0.00001 -0.00015 -0.00067 0.00057 0.00059 44 3PY 0.00001 0.00026 0.00116 0.00059 -0.00011 45 3PZ -0.00002 0.00009 0.00083 0.00030 -0.00051 46 6 H 1S 0.00022 0.00012 0.13834 0.27404 0.00000 47 2S -0.00040 0.00134 0.01202 0.15461 0.00000 48 3PX 0.00008 -0.00013 -0.01847 -0.00935 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.01218 50 3PZ 0.00003 -0.00023 -0.00528 -0.00654 0.00000 51 7 H 1S 0.00022 0.00012 0.13834 -0.13702 0.23733 52 2S -0.00040 0.00134 0.01202 -0.07730 0.13389 53 3PX -0.00004 0.00007 0.00923 0.00680 0.00932 54 3PY 0.00007 -0.00011 -0.01599 0.00932 -0.00397 55 3PZ 0.00003 -0.00023 -0.00528 0.00327 -0.00567 56 8 H 1S 0.00022 0.00012 0.13834 -0.13702 -0.23733 57 2S -0.00040 0.00134 0.01202 -0.07730 -0.13389 58 3PX -0.00004 0.00007 0.00923 0.00680 -0.00932 59 3PY -0.00007 0.00011 0.01599 -0.00932 -0.00397 60 3PZ 0.00003 -0.00023 -0.00528 0.00327 0.00567 6 7 8 9 10 O O O O V Eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 0.02817 1 1 B 1S 0.16048 -0.09549 0.00000 0.00000 -0.01379 2 2S -0.24189 0.16414 0.00000 0.00000 0.01918 3 2PX 0.00000 0.00000 0.37443 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.37443 0.00000 5 2PZ -0.07393 -0.23481 0.00000 0.00000 -0.11824 6 3S -0.15363 0.13987 0.00001 0.00000 0.21197 7 3PX 0.00000 0.00000 0.15715 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15714 0.00000 9 3PZ -0.01269 -0.05005 0.00000 0.00000 -0.22379 10 4XX 0.00310 0.01771 -0.02099 0.00000 -0.00123 11 4YY 0.00310 0.01771 0.02100 0.00000 -0.00123 12 4ZZ -0.01024 -0.03164 0.00000 0.00000 -0.00570 13 4XY 0.00000 0.00000 0.00000 0.02424 0.00000 14 4XZ 0.00000 0.00000 -0.00595 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00595 0.00000 16 2 N 1S 0.01264 0.05037 0.00000 0.00000 -0.13142 17 2S -0.02579 -0.12074 0.00000 0.00000 0.19933 18 2PX 0.00000 0.00000 -0.07189 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.07189 0.00000 20 2PZ 0.39085 0.38035 0.00000 0.00000 0.16042 21 3S -0.05286 -0.22915 0.00000 0.00000 1.77353 22 3PX 0.00000 0.00000 -0.02330 0.00000 -0.00001 23 3PY 0.00000 0.00000 0.00000 -0.02330 0.00000 24 3PZ 0.24639 0.25629 0.00000 0.00000 0.30135 25 4XX 0.00143 -0.00034 -0.00554 0.00000 -0.04114 26 4YY 0.00143 -0.00034 0.00554 0.00000 -0.04114 27 4ZZ -0.00290 0.01056 0.00000 0.00000 -0.02856 28 4XY 0.00000 0.00000 0.00000 0.00640 0.00000 29 4XZ 0.00000 0.00000 -0.01586 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01586 0.00000 31 3 H 1S -0.10031 0.13718 -0.27190 0.00000 0.01757 32 2S -0.07605 0.14660 -0.31807 0.00000 -0.10514 33 3PX -0.00732 0.00599 -0.00559 0.00000 0.00167 34 3PY 0.00000 0.00000 0.00000 0.00543 0.00000 35 3PZ -0.00295 -0.00066 -0.00495 0.00000 -0.00460 36 4 H 1S -0.10031 0.13718 0.13595 0.23547 0.01757 37 2S -0.07604 0.14660 0.15903 0.27546 -0.10514 38 3PX 0.00366 -0.00299 0.00267 -0.00477 -0.00083 39 3PY 0.00634 -0.00518 -0.00477 -0.00284 -0.00144 40 3PZ -0.00295 -0.00066 0.00247 0.00428 -0.00460 41 5 H 1S -0.10031 0.13718 0.13595 -0.23547 0.01757 42 2S -0.07604 0.14660 0.15903 -0.27546 -0.10514 43 3PX 0.00366 -0.00299 0.00267 0.00477 -0.00083 44 3PY -0.00634 0.00518 0.00477 -0.00284 0.00144 45 3PZ -0.00295 -0.00066 0.00247 -0.00428 -0.00460 46 6 H 1S 0.06597 0.04115 -0.06623 0.00000 -0.06475 47 2S 0.03291 0.06125 -0.06967 0.00000 -0.84311 48 3PX -0.00612 -0.00294 0.00110 0.00000 -0.01190 49 3PY 0.00000 0.00000 0.00000 -0.00172 0.00000 50 3PZ 0.00819 0.00996 -0.00226 0.00000 -0.00242 51 7 H 1S 0.06597 0.04116 0.03312 -0.05736 -0.06475 52 2S 0.03291 0.06126 0.03484 -0.06034 -0.84313 53 3PX 0.00306 0.00147 -0.00102 -0.00122 0.00595 54 3PY -0.00530 -0.00255 -0.00122 0.00039 -0.01031 55 3PZ 0.00819 0.00996 0.00113 -0.00195 -0.00242 56 8 H 1S 0.06597 0.04116 0.03312 0.05736 -0.06475 57 2S 0.03291 0.06126 0.03484 0.06034 -0.84313 58 3PX 0.00306 0.00147 -0.00102 0.00122 0.00595 59 3PY 0.00530 0.00255 0.00122 0.00039 0.01031 60 3PZ 0.00819 0.00996 0.00113 0.00195 -0.00242 11 12 13 14 15 V V V V V Eigenvalues -- 0.10589 0.10589 0.18554 0.22071 0.22071 1 1 B 1S 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00141 -0.00032 0.00000 0.00273 0.00000 47 2S -0.00180 0.00036 0.00000 0.00036 0.00000 48 3PX -0.00008 -0.00006 0.00000 0.00010 0.00000 49 3PY 0.00000 0.00000 -0.00012 0.00000 0.00007 50 3PZ -0.00001 0.00001 0.00000 -0.00003 0.00000 51 7 H 1S 0.00057 -0.00032 0.00182 0.00068 0.00205 52 2S 0.00092 0.00036 0.00023 0.00009 0.00027 53 3PX -0.00009 -0.00001 -0.00002 0.00001 0.00006 54 3PY 0.00000 -0.00004 0.00002 0.00006 0.00003 55 3PZ -0.00001 0.00001 0.00002 -0.00001 -0.00002 56 8 H 1S 0.00057 -0.00032 0.00182 0.00068 0.00205 57 2S 0.00092 0.00036 0.00023 0.00009 0.00027 58 3PX -0.00009 -0.00001 -0.00002 0.00001 0.00006 59 3PY 0.00000 -0.00004 0.00002 0.00006 0.00003 60 3PZ -0.00001 0.00001 0.00002 -0.00001 -0.00002 31 32 33 34 35 31 3 H 1S 0.20656 32 2S 0.15097 0.25781 33 3PX 0.00000 0.00000 0.00025 34 3PY 0.00000 0.00000 0.00000 0.00006 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 36 4 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 37 2S -0.00300 -0.01433 0.00007 0.00011 0.00000 38 3PX 0.00002 0.00020 0.00000 0.00000 0.00000 39 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 42 2S -0.00300 -0.01433 0.00007 0.00011 0.00000 43 3PX 0.00002 0.00020 0.00000 0.00000 0.00000 44 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 47 2S 0.00026 0.00292 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 52 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 57 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.20656 37 2S 0.15097 0.25781 38 3PX 0.00000 0.00000 0.00011 39 3PY 0.00000 0.00000 0.00000 0.00020 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 41 5 H 1S -0.00010 -0.00300 0.00000 0.00002 0.00000 42 2S -0.00300 -0.01433 0.00000 0.00018 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00002 0.00018 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 47 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 52 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 57 2S 0.00026 0.00292 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 41 42 43 44 45 41 5 H 1S 0.20656 42 2S 0.15097 0.25781 43 3PX 0.00000 0.00000 0.00011 44 3PY 0.00000 0.00000 0.00000 0.00020 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 46 6 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 47 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 52 2S 0.00026 0.00292 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 57 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.20934 47 2S 0.07022 0.06748 48 3PX 0.00000 0.00000 0.00095 49 3PY 0.00000 0.00000 0.00000 0.00030 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 51 7 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 52 2S -0.00633 -0.00861 -0.00003 0.00020 0.00000 53 3PX 0.00022 0.00029 0.00002 0.00001 0.00000 54 3PY 0.00000 -0.00012 0.00001 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 57 2S -0.00633 -0.00861 -0.00003 0.00020 0.00000 58 3PX 0.00022 0.00029 0.00002 0.00001 0.00000 59 3PY 0.00000 -0.00012 0.00001 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20934 52 2S 0.07022 0.06748 53 3PX 0.00000 0.00000 0.00046 54 3PY 0.00000 0.00000 0.00000 0.00079 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 56 8 H 1S -0.00092 -0.00633 0.00000 0.00023 0.00000 57 2S -0.00633 -0.00861 0.00000 0.00017 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00023 0.00017 0.00000 0.00003 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20934 57 2S 0.07022 0.06748 58 3PX 0.00000 0.00000 0.00046 59 3PY 0.00000 0.00000 0.00000 0.00079 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 Gross orbital populations: 1 1 1 B 1S 1.99158 2 2S 0.51497 3 2PX 0.60254 4 2PY 0.60254 5 2PZ 0.31493 6 3S 0.33501 7 3PX 0.25512 8 3PY 0.25512 9 3PZ 0.04281 10 4XX 0.01263 11 4YY 0.01263 12 4ZZ 0.00899 13 4XY 0.00959 14 4XZ 0.00280 15 4YZ 0.00280 16 2 N 1S 1.99170 17 2S 0.78803 18 2PX 0.80880 19 2PY 0.80880 20 2PZ 0.92302 21 3S 0.84756 22 3PX 0.43251 23 3PY 0.43251 24 3PZ 0.57304 25 4XX -0.01100 26 4YY -0.01100 27 4ZZ -0.01310 28 4XY 0.00459 29 4XZ 0.00812 30 4YZ 0.00812 31 3 H 1S 0.52257 32 2S 0.58876 33 3PX 0.00364 34 3PY 0.00108 35 3PZ 0.00090 36 4 H 1S 0.52257 37 2S 0.58876 38 3PX 0.00172 39 3PY 0.00300 40 3PZ 0.00090 41 5 H 1S 0.52257 42 2S 0.58876 43 3PX 0.00172 44 3PY 0.00300 45 3PZ 0.00090 46 6 H 1S 0.50810 47 2S 0.16571 48 3PX 0.01324 49 3PY 0.00417 50 3PZ 0.00657 51 7 H 1S 0.50810 52 2S 0.16571 53 3PX 0.00643 54 3PY 0.01097 55 3PZ 0.00657 56 8 H 1S 0.50810 57 2S 0.16571 58 3PX 0.00643 59 3PY 0.01097 60 3PZ 0.00657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.581756 0.182682 0.417386 0.417386 0.417386 -0.017511 2 N 0.182682 6.476227 -0.027558 -0.027558 -0.027558 0.338500 3 H 0.417386 -0.027558 0.766684 -0.020045 -0.020045 0.003400 4 H 0.417386 -0.027558 -0.020045 0.766684 -0.020045 -0.001437 5 H 0.417386 -0.027558 -0.020045 -0.020045 0.766684 -0.001437 6 H -0.017511 0.338500 0.003400 -0.001437 -0.001437 0.419001 7 H -0.017511 0.338500 -0.001437 -0.001437 0.003400 -0.021365 8 H -0.017511 0.338500 -0.001437 0.003400 -0.001437 -0.021365 7 8 1 B -0.017511 -0.017511 2 N 0.338500 0.338500 3 H -0.001437 -0.001437 4 H -0.001437 0.003400 5 H 0.003400 -0.001437 6 H -0.021365 -0.021365 7 H 0.419001 -0.021365 8 H -0.021365 0.419001 Mulliken charges: 1 1 B 0.035938 2 N -0.591733 3 H -0.116948 4 H -0.116948 5 H -0.116948 6 H 0.302213 7 H 0.302213 8 H 0.302213 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.314905 2 N 0.314905 APT charges: 1 1 B 0.527905 2 N -0.363507 3 H -0.235329 4 H -0.235331 5 H -0.235331 6 H 0.180527 7 H 0.180531 8 H 0.180531 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B -0.178085 2 N 0.178081 Electronic spatial extent (au): = 117.9516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5626 Tot= 5.5626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5738 YY= -15.5738 ZZ= -16.1041 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1768 YY= 0.1768 ZZ= -0.3536 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5905 YYY= 0.0000 ZZZ= 18.3870 XYY= -1.5905 XXY= 0.0000 XXZ= 8.1055 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1055 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2843 YYYY= -34.2843 ZZZZ= -106.7162 XXXY= 0.0000 XXXZ= 0.7837 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4281 XXZZ= -23.5216 YYZZ= -23.5216 XXYZ= 0.0000 YYXZ= -0.7837 ZZXY= 0.0000 N-N= 4.043542277681D+01 E-N=-2.729589824805D+02 KE= 8.236778292548D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413326 21.956804 2 O -6.674593 10.799436 3 O -0.947356 1.854120 4 O -0.547793 1.348011 5 O -0.547793 1.348012 6 O -0.503740 1.215927 7 O -0.346770 1.214817 8 O -0.267080 0.723382 9 O -0.267079 0.723382 10 V 0.028174 1.063305 11 V 0.105890 1.056013 12 V 0.105890 1.056011 13 V 0.185535 1.079147 14 V 0.220707 0.666316 15 V 0.220710 0.666316 16 V 0.249616 1.207039 17 V 0.454911 1.389406 18 V 0.454911 1.389405 19 V 0.478586 1.641360 20 V 0.652872 1.724096 21 V 0.652875 1.724089 22 V 0.668719 2.060950 23 V 0.788817 2.227486 24 V 0.801454 2.818100 25 V 0.801454 2.818095 26 V 0.887409 2.303567 27 V 0.956735 2.076656 28 V 0.956736 2.076655 29 V 0.999533 2.325230 30 V 1.185022 2.115900 31 V 1.185022 2.115900 32 V 1.441501 2.589449 33 V 1.548960 2.505596 34 V 1.548961 2.505596 35 V 1.660701 2.851523 36 V 1.760829 2.730266 37 V 1.760829 2.730267 38 V 2.005337 2.906728 39 V 2.086510 2.772351 40 V 2.181255 3.442329 41 V 2.181256 3.442327 42 V 2.270477 3.109836 43 V 2.270478 3.109836 44 V 2.294317 3.614228 45 V 2.443372 3.301953 46 V 2.443373 3.301953 47 V 2.447658 3.173990 48 V 2.691871 3.490308 49 V 2.691871 3.490308 50 V 2.724923 3.722326 51 V 2.906721 3.974293 52 V 2.906721 3.974293 53 V 3.040932 4.392914 54 V 3.163752 5.630101 55 V 3.219273 4.594720 56 V 3.219274 4.594719 57 V 3.402079 5.213048 58 V 3.402082 5.213048 59 V 3.636817 7.739134 60 V 4.113425 9.217198 Total kinetic energy from orbitals= 8.236778292548D+01 Exact polarizability: 24.102 0.000 24.103 0.000 0.000 22.950 Approx polarizability: 31.233 0.000 31.233 0.000 0.000 26.337 ******************************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: bh3nh3 frequency and MOs Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99948 -6.58892 2 B 1 S Val( 2S) 0.85102 0.04295 3 B 1 S Ryd( 3S) 0.00019 0.80542 4 B 1 S Ryd( 4S) 0.00001 3.57271 5 B 1 px Val( 2p) 0.95393 0.11570 6 B 1 px Ryd( 3p) 0.00097 0.44943 7 B 1 py Val( 2p) 0.95393 0.11570 8 B 1 py Ryd( 3p) 0.00097 0.44943 9 B 1 pz Val( 2p) 0.40498 0.09570 10 B 1 pz Ryd( 3p) 0.00132 0.48332 11 B 1 dxy Ryd( 3d) 0.00093 1.98526 12 B 1 dxz Ryd( 3d) 0.00008 1.70303 13 B 1 dyz Ryd( 3d) 0.00008 1.70303 14 B 1 dx2y2 Ryd( 3d) 0.00093 1.98526 15 B 1 dz2 Ryd( 3d) 0.00143 1.93905 16 N 2 S Cor( 1S) 1.99973 -14.26079 17 N 2 S Val( 2S) 1.43850 -0.67172 18 N 2 S Ryd( 3S) 0.00104 1.39030 19 N 2 S Ryd( 4S) 0.00000 3.83674 20 N 2 px Val( 2p) 1.44423 -0.27984 21 N 2 px Ryd( 3p) 0.00047 0.76242 22 N 2 py Val( 2p) 1.44423 -0.27984 23 N 2 py Ryd( 3p) 0.00047 0.76242 24 N 2 pz Val( 2p) 1.62711 -0.30105 25 N 2 pz Ryd( 3p) 0.00338 0.80008 26 N 2 dxy Ryd( 3d) 0.00029 2.38740 27 N 2 dxz Ryd( 3d) 0.00112 2.16279 28 N 2 dyz Ryd( 3d) 0.00112 2.16279 29 N 2 dx2y2 Ryd( 3d) 0.00029 2.38740 30 N 2 dz2 Ryd( 3d) 0.00004 2.30049 31 H 3 S Val( 1S) 1.05830 0.04398 32 H 3 S Ryd( 2S) 0.00014 0.80205 33 H 3 px Ryd( 2p) 0.00029 2.90440 34 H 3 py Ryd( 2p) 0.00001 2.33180 35 H 3 pz Ryd( 2p) 0.00008 2.33613 36 H 4 S Val( 1S) 1.05830 0.04398 37 H 4 S Ryd( 2S) 0.00014 0.80205 38 H 4 px Ryd( 2p) 0.00008 2.47495 39 H 4 py Ryd( 2p) 0.00022 2.76125 40 H 4 pz Ryd( 2p) 0.00008 2.33613 41 H 5 S Val( 1S) 1.05830 0.04398 42 H 5 S Ryd( 2S) 0.00014 0.80205 43 H 5 px Ryd( 2p) 0.00008 2.47495 44 H 5 py Ryd( 2p) 0.00022 2.76125 45 H 5 pz Ryd( 2p) 0.00008 2.33613 46 H 6 S Val( 1S) 0.56158 0.09991 47 H 6 S Ryd( 2S) 0.00110 0.55193 48 H 6 px Ryd( 2p) 0.00056 2.91490 49 H 6 py Ryd( 2p) 0.00022 2.29803 50 H 6 pz Ryd( 2p) 0.00031 2.37519 51 H 7 S Val( 1S) 0.56158 0.09991 52 H 7 S Ryd( 2S) 0.00110 0.55193 53 H 7 px Ryd( 2p) 0.00031 2.45224 54 H 7 py Ryd( 2p) 0.00048 2.76068 55 H 7 pz Ryd( 2p) 0.00031 2.37519 56 H 8 S Val( 1S) 0.56158 0.09991 57 H 8 S Ryd( 2S) 0.00110 0.55193 58 H 8 px Ryd( 2p) 0.00031 2.45224 59 H 8 py Ryd( 2p) 0.00048 2.76068 60 H 8 pz Ryd( 2p) 0.00031 2.37519 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.17023 1.99948 3.16385 0.00690 5.17023 N 2 -0.96199 1.99973 5.95407 0.00820 7.96199 H 3 -0.05882 0.00000 1.05830 0.00052 1.05882 H 4 -0.05882 0.00000 1.05830 0.00052 1.05882 H 5 -0.05882 0.00000 1.05830 0.00052 1.05882 H 6 0.43623 0.00000 0.56158 0.00219 0.56377 H 7 0.43623 0.00000 0.56158 0.00219 0.56377 H 8 0.43623 0.00000 0.56158 0.00219 0.56377 ======================================================================= * Total * 0.00000 3.99921 13.97757 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97757 ( 99.8398% of 14) Natural Minimal Basis 17.97677 ( 99.8710% of 18) Natural Rydberg Basis 0.02323 ( 0.1290% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.85)2p( 2.31) N 2 [core]2S( 1.44)2p( 4.52) H 3 1S( 1.06) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 0.56) H 7 1S( 0.56) H 8 1S( 0.56) 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 17.95505 0.04495 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95584 ( 99.685% of 14) ================== ============================ Total Lewis 17.95505 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03575 ( 0.199% of 18) Rydberg non-Lewis 0.00920 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04495 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99381) BD ( 1) B 1 - N 2 ( 18.11%) 0.4255* B 1 s( 15.46%)p 5.45( 84.28%)d 0.02( 0.26%) -0.0001 -0.3927 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9177 -0.0259 0.0000 0.0000 0.0000 0.0000 -0.0506 ( 81.89%) 0.9050* N 2 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0024 2. (1.99085) BD ( 1) B 1 - H 3 ( 46.87%) 0.6846* B 1 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.8161 0.0069 0.0000 0.0000 -0.2258 -0.0154 0.0000 0.0040 0.0000 0.0253 -0.0157 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0162 0.0000 0.0080 3. (1.99085) BD ( 1) B 1 - H 4 ( 46.87%) 0.6846* B 1 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.4080 -0.0035 0.7067 -0.0060 -0.2258 -0.0154 0.0219 -0.0020 -0.0034 -0.0127 -0.0157 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 -0.0140 0.0080 4. (1.99085) BD ( 1) B 1 - H 5 ( 46.87%) 0.6846* B 1 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.4080 -0.0035 -0.7067 0.0060 -0.2258 -0.0154 -0.0219 -0.0020 0.0034 -0.0127 -0.0157 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 0.0140 0.0080 5. (1.99649) BD ( 1) N 2 - H 6 ( 72.14%) 0.8493* N 2 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.8160 0.0146 0.0000 0.0000 0.3434 0.0045 0.0000 0.0199 0.0000 0.0114 -0.0020 ( 27.86%) 0.5279* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0312 0.0000 -0.0049 6. (1.99649) BD ( 1) N 2 - H 7 ( 72.14%) 0.8493* N 2 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 0.7067 0.0127 0.3434 0.0045 -0.0098 -0.0099 0.0172 -0.0057 -0.0020 ( 27.86%) 0.5279* H 7 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 -0.0270 -0.0049 7. (1.99649) BD ( 1) N 2 - H 8 ( 72.14%) 0.8493* N 2 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 -0.7067 -0.0127 0.3434 0.0045 0.0098 -0.0099 -0.0172 -0.0057 -0.0020 ( 27.86%) 0.5279* H 8 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 0.0270 -0.0049 8. (1.99947) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 2 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00100) RY*( 1) B 1 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 0.0000 0.2435 0.0000 0.1268 0.0000 11. (0.00100) RY*( 2) B 1 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 -0.1268 0.0000 0.2435 0.0000 0.0000 12. (0.00066) RY*( 3) B 1 s( 1.83%)p51.09( 93.55%)d 2.52( 4.62%) 0.0000 0.0148 -0.0555 0.1225 0.0000 0.0000 0.0000 0.0000 -0.0468 0.9661 0.0000 0.0000 0.0000 0.0000 0.2149 13. (0.00002) RY*( 4) B 1 s( 99.00%)p 0.00( 0.14%)d 0.01( 0.87%) 14. (0.00000) RY*( 5) B 1 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 1.81%)d54.37( 98.19%) 16. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00( 6.03%)d15.59( 93.97%) 17. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 5.83%)d16.16( 94.17%) 18. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 1.61%)d61.21( 98.39%) 19. (0.00000) RY*(10) B 1 s( 0.75%)p 6.77( 5.07%)d99.99( 94.18%) 20. (0.00048) RY*( 1) N 2 s( 59.82%)p 0.63( 37.82%)d 0.04( 2.36%) 0.0000 -0.0191 0.7726 -0.0314 0.0000 0.0000 0.0000 0.0000 0.0350 0.6140 0.0000 0.0000 0.0000 0.0000 -0.1537 21. (0.00032) RY*( 2) N 2 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0555 0.0000 0.0000 0.0000 0.0000 0.0000 0.9735 0.0000 0.2203 0.0000 22. (0.00032) RY*( 3) N 2 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0555 0.0000 0.0000 -0.2203 0.0000 0.9735 0.0000 0.0000 23. (0.00003) RY*( 4) N 2 s( 38.71%)p 1.58( 61.23%)d 0.00( 0.07%) 24. (0.00000) RY*( 5) N 2 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 25. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 26. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 27. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 28. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 29. (0.00000) RY*(10) N 2 s( 1.86%)p 0.31( 0.57%)d52.54( 97.57%) 30. (0.00014) RY*( 1) H 3 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 -0.0349 0.0000 0.1392 31. (0.00001) RY*( 2) H 3 s( 0.15%)p99.99( 99.85%) 32. (0.00001) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 33. (0.00001) RY*( 4) H 3 s( 1.95%)p50.36( 98.05%) 34. (0.00014) RY*( 1) H 4 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0174 0.0302 0.1392 35. (0.00001) RY*( 2) H 4 s( 0.04%)p99.99( 99.96%) 36. (0.00001) RY*( 3) H 4 s( 0.11%)p99.99( 99.89%) 37. (0.00001) RY*( 4) H 4 s( 1.95%)p50.36( 98.05%) 38. (0.00014) RY*( 1) H 5 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0174 -0.0302 0.1392 39. (0.00001) RY*( 2) H 5 s( 0.04%)p99.99( 99.96%) 40. (0.00001) RY*( 3) H 5 s( 0.11%)p99.99( 99.89%) 41. (0.00001) RY*( 4) H 5 s( 1.95%)p50.36( 98.05%) 42. (0.00119) RY*( 1) H 6 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.0415 0.0000 0.2942 43. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 44. (0.00021) RY*( 3) H 6 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.1385 0.0000 -0.9447 45. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 46. (0.00119) RY*( 1) H 7 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0207 -0.0359 0.2942 47. (0.00022) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 0.5000 0.0000 48. (0.00021) RY*( 3) H 7 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.0693 0.1200 -0.9447 49. (0.00001) RY*( 4) H 7 s( 0.10%)p99.99( 99.90%) 50. (0.00119) RY*( 1) H 8 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0207 0.0359 0.2942 51. (0.00022) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 -0.5000 0.0000 52. (0.00021) RY*( 3) H 8 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.0693 -0.1200 -0.9447 53. (0.00001) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 54. (0.00525) BD*( 1) B 1 - N 2 ( 81.89%) 0.9050* B 1 s( 15.46%)p 5.45( 84.28%)d 0.02( 0.26%) -0.0001 -0.3927 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9177 -0.0259 0.0000 0.0000 0.0000 0.0000 -0.0506 ( 18.11%) -0.4255* N 2 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0024 55. (0.00205) BD*( 1) B 1 - H 3 ( 53.13%) 0.7289* B 1 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.8161 0.0069 0.0000 0.0000 -0.2258 -0.0154 0.0000 0.0040 0.0000 0.0253 -0.0157 ( 46.87%) -0.6846* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0162 0.0000 0.0080 56. (0.00205) BD*( 1) B 1 - H 4 ( 53.13%) 0.7289* B 1 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.4080 -0.0035 0.7067 -0.0060 -0.2258 -0.0154 0.0219 -0.0020 -0.0034 -0.0127 -0.0157 ( 46.87%) -0.6846* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 -0.0140 0.0080 57. (0.00205) BD*( 1) B 1 - H 5 ( 53.13%) 0.7289* B 1 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.4080 -0.0035 -0.7067 0.0060 -0.2258 -0.0154 -0.0219 -0.0020 0.0034 -0.0127 -0.0157 ( 46.87%) -0.6846* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 0.0140 0.0080 58. (0.00811) BD*( 1) N 2 - H 6 ( 27.86%) 0.5279* N 2 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.8160 -0.0146 0.0000 0.0000 -0.3434 -0.0045 0.0000 -0.0199 0.0000 -0.0114 0.0020 ( 72.14%) -0.8493* H 6 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0312 0.0000 0.0049 59. (0.00811) BD*( 1) N 2 - H 7 ( 27.86%) 0.5279* N 2 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.4080 0.0073 -0.7067 -0.0127 -0.3434 -0.0045 0.0098 0.0099 -0.0172 0.0057 0.0020 ( 72.14%) -0.8493* H 7 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0156 0.0270 0.0049 60. (0.00811) BD*( 1) N 2 - H 8 ( 27.86%) 0.5279* N 2 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.4080 0.0073 0.7067 0.0127 -0.3434 -0.0045 -0.0098 0.0099 0.0172 0.0057 0.0020 ( 72.14%) -0.8493* H 8 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0156 -0.0270 0.0049 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) B 1 - H 3 104.6 180.0 106.6 180.0 2.0 -- -- -- 3. BD ( 1) B 1 - H 4 104.6 60.0 106.6 60.0 2.0 -- -- -- 4. BD ( 1) B 1 - H 5 104.6 300.0 106.6 300.0 2.0 -- -- -- 5. BD ( 1) N 2 - H 6 69.0 0.0 67.3 0.0 1.7 -- -- -- 6. BD ( 1) N 2 - H 7 69.0 120.0 67.3 120.0 1.7 -- -- -- 7. BD ( 1) N 2 - H 8 69.0 240.0 67.3 240.0 1.7 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 - N 2 / 42. RY*( 1) H 6 0.73 1.32 0.028 1. BD ( 1) B 1 - N 2 / 46. RY*( 1) H 7 0.73 1.32 0.028 1. BD ( 1) B 1 - N 2 / 50. RY*( 1) H 8 0.73 1.32 0.028 1. BD ( 1) B 1 - N 2 / 58. BD*( 1) N 2 - H 6 1.47 1.02 0.034 1. BD ( 1) B 1 - N 2 / 59. BD*( 1) N 2 - H 7 1.47 1.02 0.034 1. BD ( 1) B 1 - N 2 / 60. BD*( 1) N 2 - H 8 1.47 1.02 0.034 2. BD ( 1) B 1 - H 3 / 54. BD*( 1) B 1 - N 2 0.54 0.61 0.016 2. BD ( 1) B 1 - H 3 / 58. BD*( 1) N 2 - H 6 2.15 0.76 0.036 3. BD ( 1) B 1 - H 4 / 54. BD*( 1) B 1 - N 2 0.54 0.61 0.016 3. BD ( 1) B 1 - H 4 / 60. BD*( 1) N 2 - H 8 2.15 0.76 0.036 4. BD ( 1) B 1 - H 5 / 54. BD*( 1) B 1 - N 2 0.54 0.61 0.016 4. BD ( 1) B 1 - H 5 / 59. BD*( 1) N 2 - H 7 2.15 0.76 0.036 5. BD ( 1) N 2 - H 6 / 10. RY*( 1) B 1 0.52 1.22 0.023 5. BD ( 1) N 2 - H 6 / 54. BD*( 1) B 1 - N 2 0.80 0.94 0.025 6. BD ( 1) N 2 - H 7 / 54. BD*( 1) B 1 - N 2 0.80 0.94 0.025 7. BD ( 1) N 2 - H 8 / 54. BD*( 1) B 1 - N 2 0.80 0.94 0.025 8. CR ( 1) B 1 / 54. BD*( 1) B 1 - N 2 1.02 6.86 0.075 9. CR ( 1) N 2 / 12. RY*( 3) B 1 0.91 14.87 0.104 9. CR ( 1) N 2 / 54. BD*( 1) B 1 - N 2 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) B 1 - N 2 1.99381 -0.59763 58(g),59(g),60(g),42(v) 46(v),50(v) 2. BD ( 1) B 1 - H 3 1.99085 -0.33992 58(v),54(g) 3. BD ( 1) B 1 - H 4 1.99085 -0.33992 60(v),54(g) 4. BD ( 1) B 1 - H 5 1.99085 -0.33992 59(v),54(g) 5. BD ( 1) N 2 - H 6 1.99649 -0.67478 54(g),10(v) 6. BD ( 1) N 2 - H 7 1.99649 -0.67478 54(g) 7. BD ( 1) N 2 - H 8 1.99649 -0.67478 54(g) 8. CR ( 1) B 1 1.99947 -6.58899 54(g) 9. CR ( 1) N 2 1.99973 -14.26067 12(v),54(g) 10. RY*( 1) B 1 0.00100 0.54795 11. RY*( 2) B 1 0.00100 0.54795 12. RY*( 3) B 1 0.00066 0.60751 13. RY*( 4) B 1 0.00002 0.82441 14. RY*( 5) B 1 0.00000 3.51432 15. RY*( 6) B 1 0.00000 1.95295 16. RY*( 7) B 1 0.00000 1.63787 17. RY*( 8) B 1 0.00000 1.63057 18. RY*( 9) B 1 0.00000 1.94565 19. RY*( 10) B 1 0.00000 1.83606 20. RY*( 1) N 2 0.00048 1.25744 21. RY*( 2) N 2 0.00032 2.28917 22. RY*( 3) N 2 0.00032 2.28916 23. RY*( 4) N 2 0.00003 0.95554 24. RY*( 5) N 2 0.00000 3.82303 25. RY*( 6) N 2 0.00000 2.25303 26. RY*( 7) N 2 0.00000 0.76425 27. RY*( 8) N 2 0.00000 0.76426 28. RY*( 9) N 2 0.00000 2.25303 29. RY*( 10) N 2 0.00000 2.29862 30. RY*( 1) H 3 0.00014 0.83263 31. RY*( 2) H 3 0.00001 2.90681 32. RY*( 3) H 3 0.00001 2.33180 33. RY*( 4) H 3 0.00001 2.30094 34. RY*( 1) H 4 0.00014 0.83263 35. RY*( 2) H 4 0.00001 2.47539 36. RY*( 3) H 4 0.00001 2.76322 37. RY*( 4) H 4 0.00001 2.30094 38. RY*( 1) H 5 0.00014 0.83263 39. RY*( 2) H 5 0.00001 2.47539 40. RY*( 3) H 5 0.00001 2.76322 41. RY*( 4) H 5 0.00001 2.30094 42. RY*( 1) H 6 0.00119 0.72009 43. RY*( 2) H 6 0.00022 2.29803 44. RY*( 3) H 6 0.00021 2.15139 45. RY*( 4) H 6 0.00001 2.96040 46. RY*( 1) H 7 0.00119 0.72009 47. RY*( 2) H 7 0.00022 2.29802 48. RY*( 3) H 7 0.00021 2.15139 49. RY*( 4) H 7 0.00001 2.96040 50. RY*( 1) H 8 0.00119 0.72009 51. RY*( 2) H 8 0.00022 2.29802 52. RY*( 3) H 8 0.00021 2.15139 53. RY*( 4) H 8 0.00001 2.96040 54. BD*( 1) B 1 - N 2 0.00525 0.26732 55. BD*( 1) B 1 - H 3 0.00205 0.48727 56. BD*( 1) B 1 - H 4 0.00205 0.48727 57. BD*( 1) B 1 - H 5 0.00205 0.48727 58. BD*( 1) N 2 - H 6 0.00811 0.41827 59. BD*( 1) N 2 - H 7 0.00811 0.41827 60. BD*( 1) N 2 - H 8 0.00811 0.41827 ------------------------------- Total Lewis 17.95505 ( 99.7503%) Valence non-Lewis 0.03575 ( 0.1986%) Rydberg non-Lewis 0.00920 ( 0.0511%) ------------------------------- Total unit 1 18.00000 (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 --- -0.1846 -0.0661 -0.0075 10.1601 16.5874 16.6021 Low frequencies --- 263.0277 631.3736 638.8694 Diagonal vibrational polarizability: 2.5458569 2.5458695 5.0345182 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 A A E Frequencies -- 263.0118 631.3736 638.8691 Red. masses -- 1.0078 5.0024 1.0452 Frc consts -- 0.0411 1.1749 0.2513 IR Inten -- 0.0000 14.1076 3.5574 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.48 0.00 0.03 0.00 2 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 0.05 0.00 3 1 0.00 0.36 0.00 0.03 0.00 0.29 0.00 -0.15 0.00 4 1 0.32 -0.18 0.00 -0.02 -0.03 0.29 0.02 -0.12 -0.40 5 1 -0.32 -0.18 0.00 -0.02 0.03 0.29 -0.02 -0.12 0.40 6 1 0.00 0.45 0.00 0.00 0.00 -0.36 0.00 -0.21 0.00 7 1 -0.39 -0.22 0.00 0.00 0.00 -0.36 -0.02 -0.18 0.51 8 1 0.39 -0.22 0.00 0.00 0.00 -0.36 0.02 -0.18 -0.51 4 5 6 E E E Frequencies -- 638.8707 1068.9160 1068.9163 Red. masses -- 1.0452 1.3343 1.3343 Frc consts -- 0.2513 0.8982 0.8982 IR Inten -- 3.5599 40.5345 40.5318 Atom AN X Y Z X Y Z X Y Z 1 5 0.03 0.00 0.00 0.00 0.14 0.00 0.14 0.00 0.00 2 7 0.05 0.00 0.00 0.00 -0.11 0.00 -0.11 0.00 0.00 3 1 -0.11 0.00 0.46 0.00 -0.17 0.00 -0.04 0.00 0.63 4 1 -0.14 0.02 -0.23 0.06 -0.07 -0.54 -0.14 0.06 -0.32 5 1 -0.14 -0.02 -0.23 -0.06 -0.07 0.55 -0.14 -0.06 -0.31 6 1 -0.17 0.00 0.59 0.00 0.13 0.00 0.07 0.00 -0.45 7 1 -0.20 -0.02 -0.29 0.03 0.08 -0.39 0.11 0.03 0.22 8 1 -0.20 0.02 -0.29 -0.03 0.08 0.39 0.11 -0.03 0.22 7 8 9 A E E Frequencies -- 1196.1845 1203.2610 1203.2614 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9653 0.9050 0.9050 IR Inten -- 109.1219 3.4900 3.4909 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.11 0.00 -0.07 0.00 0.07 0.00 0.00 2 7 0.00 0.00 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 3 1 0.17 0.00 -0.55 0.00 0.75 0.00 0.13 0.00 -0.28 4 1 -0.09 -0.15 -0.55 -0.38 0.09 -0.24 -0.53 0.38 0.14 5 1 -0.09 0.15 -0.55 0.38 0.09 0.24 -0.53 -0.38 0.14 6 1 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 0.02 7 1 0.00 0.00 0.02 -0.01 0.00 -0.02 0.01 0.01 -0.01 8 1 0.00 0.00 0.02 0.01 0.00 0.02 0.01 -0.01 -0.01 10 11 12 A E E Frequencies -- 1329.7285 1676.5211 1676.5213 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2285 1.7479 1.7479 IR Inten -- 113.5860 27.5311 27.5310 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 2 7 0.00 0.00 0.11 0.00 -0.06 0.00 0.06 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.01 4 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.01 5 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 6 1 0.21 0.00 -0.53 0.00 0.75 0.00 0.15 0.00 -0.29 7 1 -0.11 0.18 -0.53 0.39 0.08 0.25 -0.52 -0.39 0.14 8 1 -0.11 -0.18 -0.53 -0.39 0.08 -0.25 -0.52 0.39 0.14 13 14 15 A E E Frequencies -- 2472.4403 2532.8624 2532.8630 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6801 4.2245 4.2245 IR Inten -- 67.1018 231.1488 231.1192 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.04 0.00 0.10 0.00 0.10 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.56 0.00 0.15 0.00 0.01 0.00 -0.78 0.00 -0.21 4 1 -0.28 -0.48 0.15 -0.35 -0.58 0.19 -0.18 -0.35 0.11 5 1 -0.28 0.48 0.15 0.35 -0.58 -0.19 -0.18 0.35 0.11 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 7 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 16 17 18 A E E Frequencies -- 3463.9510 3580.8364 3580.8368 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2606 8.2504 8.2504 IR Inten -- 2.5137 27.8825 27.8826 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 -0.04 0.08 0.00 0.00 0.00 0.08 0.00 3 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.55 0.00 0.18 -0.76 0.00 -0.28 0.00 0.02 0.00 7 1 -0.27 0.47 0.18 -0.18 0.34 0.14 0.34 -0.57 -0.25 8 1 -0.27 -0.47 0.18 -0.18 -0.34 0.14 -0.34 -0.57 0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55728 103.15826 103.15826 X 0.00000 -0.48564 0.87416 Y 0.00000 0.87416 0.48564 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52701 0.83962 0.83962 Rotational constants (GHZ): 73.49107 17.49488 17.49488 Zero-point vibrational energy 183981.0 (Joules/Mol) 43.97252 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.41 908.40 919.19 919.19 1537.93 (Kelvin) 1537.93 1721.04 1731.22 1731.22 1913.18 2412.14 2412.14 3557.29 3644.22 3644.22 4983.85 5152.02 5152.02 Zero-point correction= 0.070075 (Hartree/Particle) Thermal correction to Energy= 0.073920 Thermal correction to Enthalpy= 0.074864 Thermal correction to Gibbs Free Energy= 0.047610 Sum of electronic and zero-point Energies= -83.154616 Sum of electronic and thermal Energies= -83.150770 Sum of electronic and thermal Enthalpies= -83.149826 Sum of electronic and thermal Free Energies= -83.177081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.386 12.016 57.362 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.608 6.055 3.116 Vibration 1 0.670 1.741 1.642 Q Log10(Q) Ln(Q) Total Bot 0.126232D-21 -21.898830 -50.423920 Total V=0 0.215383D+11 10.333212 23.793100 Vib (Bot) 0.961849D-32 -32.016893 -73.721621 Vib (Bot) 1 0.737392D+00 -0.132302 -0.304636 Vib (V=0) 0.164115D+01 0.215149 0.495399 Vib (V=0) 1 0.139092D+01 0.143304 0.329969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192894D+04 3.285319 7.564727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000048 0.000243545 2 7 0.000000000 0.000000037 -0.000008670 3 1 0.000001335 -0.000016420 -0.000037778 4 1 -0.000015239 0.000007069 -0.000037820 5 1 0.000013905 0.000009382 -0.000037820 6 1 -0.000000357 0.000003273 -0.000040617 7 1 -0.000002861 -0.000002003 -0.000040420 8 1 0.000003217 -0.000001386 -0.000040420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243545 RMS 0.000053799 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 --- 0.00264 0.01757 0.01757 0.04243 0.05831 Eigenvalues --- 0.05831 0.08904 0.08904 0.12355 0.14026 Eigenvalues --- 0.14026 0.19810 0.30425 0.50899 0.50899 Eigenvalues --- 0.61219 0.94761 0.94761 Angle between quadratic step and forces= 39.66 degrees. ClnCor: largest displacement from symmetrization is 4.61D-06 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. TrRot= 0.000000 0.000000 0.000148 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.77107 0.00024 0.00000 0.00124 0.00139 -1.76968 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 1.38204 -0.00001 0.00000 -0.00022 -0.00007 1.38196 X3 0.00000 0.00000 0.00000 0.00013 0.00013 0.00013 Y3 -2.21252 -0.00002 0.00000 0.00015 0.00015 -2.21237 Z3 -2.34589 -0.00004 0.00000 0.00004 0.00019 -2.34571 X4 -1.91610 -0.00002 0.00000 0.00006 0.00006 -1.91604 Y4 1.10626 0.00001 0.00000 -0.00019 -0.00019 1.10607 Z4 -2.34589 -0.00004 0.00000 0.00004 0.00019 -2.34571 X5 1.91610 0.00001 0.00000 -0.00020 -0.00020 1.91591 Y5 1.10626 0.00001 0.00000 0.00004 0.00004 1.10630 Z5 -2.34589 -0.00004 0.00000 0.00004 0.00019 -2.34571 X6 0.00000 0.00000 0.00000 0.00017 0.00017 0.00017 Y6 1.79637 0.00000 0.00000 0.00017 0.00017 1.79654 Z6 2.07293 -0.00004 0.00000 -0.00077 -0.00063 2.07231 X7 -1.55570 0.00000 0.00000 -0.00023 -0.00023 -1.55593 Y7 -0.89819 0.00000 0.00000 0.00006 0.00006 -0.89813 Z7 2.07293 -0.00004 0.00000 -0.00077 -0.00063 2.07231 X8 1.55570 0.00000 0.00000 0.00006 0.00006 1.55576 Y8 -0.89819 0.00000 0.00000 -0.00023 -0.00023 -0.89841 Z8 2.07293 -0.00004 0.00000 -0.00077 -0.00063 2.07231 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001392 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-1.943278D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-136|Freq|RB3LYP|6-31G(d,p)|B1H6N1|DMD216|09 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |bh3nh3 frequency and MOs||0,1|B,0.,-0.0000000556,-0.937212|N,0.,-0.00 00000556,0.731342|H,0.,-1.170817,-1.241393|H,-1.0139572171,0.585408416 7,-1.241393|H,1.0139572171,0.5854084167,-1.241393|H,0.,0.950598,1.0969 48|H,-0.8232420649,-0.4752990833,1.096948|H,0.8232420649,-0.4752990833 ,1.096948||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246903|RMSD=5.59 7e-009|RMSF=5.380e-005|ZeroPoint=0.0700747|Thermal=0.07392|Dipole=0.,0 .,2.1884863|DipoleDeriv=0.3995654,0.0000155,0.,-0.0000155,0.3995186,0. 0000474,0.,0.0000685,0.7846309,-0.198651,0.0000033,0.,-0.0000033,-0.19 86861,0.0000065,0.,-0.0000198,-0.6931845,-0.1045421,-0.0000049,-0.0000 103,0.0000064,-0.4049459,-0.0879781,-0.0000093,0.0139991,-0.1964975,-0 .3298656,0.1300641,-0.0761634,0.1300875,-0.1796434,0.0439854,0.0121409 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 09 23:25:47 2018.