Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1164. 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 03-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mtp16\Desktop\Inorganic Comp Lab\markp_nh3bh3_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; ------------------------ NH3BH3 frequency and MOs ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.94667 0.08651 1.09691 H 0.54825 0.77658 1.09691 H 0.39842 -0.86309 1.09691 H -0.48954 1.06358 -1.24138 H 1.16586 -0.10784 -1.24138 H -0.67632 -0.95574 -1.24138 B 0. 0. -0.93725 N 0. 0. 0.73138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.946667 0.086508 1.096906 2 1 0 0.548252 0.776584 1.096906 3 1 0 0.398415 -0.863092 1.096906 4 1 0 -0.489538 1.063578 -1.241380 5 1 0 1.165855 -0.107836 -1.241380 6 1 0 -0.676316 -0.955742 -1.241380 7 5 0 0.000000 0.000000 -0.937246 8 7 0 0.000000 0.000000 0.731379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646508 0.000000 3 H 1.646507 1.646508 0.000000 4 H 2.575114 2.574287 3.157230 0.000000 5 H 3.157230 2.575114 2.574288 2.027939 0.000000 6 H 2.574288 3.157230 2.575114 2.027940 2.027939 7 B 2.245314 2.245315 2.245314 1.209687 1.209688 8 N 1.018466 1.018466 1.018466 2.294041 2.294041 6 7 8 6 H 0.000000 7 B 1.209687 0.000000 8 N 2.294041 1.668625 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 1 0 -0.086508 -0.946667 1.096906 2 1 0 -0.776584 0.548252 1.096906 3 1 0 0.863092 0.398415 1.096906 4 1 0 -1.063578 -0.489538 -1.241380 5 1 0 0.107837 1.165855 -1.241380 6 1 0 0.955741 -0.676317 -1.241380 7 5 0 0.000000 0.000000 -0.937246 8 7 0 0.000000 0.000000 0.731379 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4891737 17.4941678 17.4941678 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 40.4350546779 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) = -83.2246892801 A.U. after 11 cycles NFock= 11 Conv=0.70D-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= 2.35D-01 1.49D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.48D-03 1.27D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.17D-06 5.69D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.02D-08 3.11D-05. 6 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 6.97D-12 5.73D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 4.32D-15 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 84 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 -- -14.41331 -6.67460 -0.94735 -0.54780 -0.54780 Alpha occ. eigenvalues -- -0.50372 -0.34676 -0.26709 -0.26709 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18551 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65287 0.65287 0.66871 0.78880 0.80147 Alpha virt. eigenvalues -- 0.80147 0.88743 0.95674 0.95674 0.99952 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44149 1.54897 1.54897 Alpha virt. eigenvalues -- 1.66068 1.76080 1.76081 2.00532 2.08650 Alpha virt. eigenvalues -- 2.18125 2.18125 2.27052 2.27052 2.29432 Alpha virt. eigenvalues -- 2.44339 2.44339 2.44761 2.69186 2.69186 Alpha virt. eigenvalues -- 2.72483 2.90678 2.90678 3.04093 3.16383 Alpha virt. eigenvalues -- 3.21927 3.21927 3.40207 3.40207 3.63682 Alpha virt. eigenvalues -- 4.11344 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41331 -6.67460 -0.94735 -0.54780 -0.54780 1 1 H 1S 0.00022 0.00012 0.13834 -0.18112 -0.20566 2 2S -0.00040 0.00134 0.01202 -0.10218 -0.11602 3 3PX -0.00001 0.00001 0.00168 0.00854 -0.00865 4 3PY -0.00008 0.00013 0.01839 -0.00698 -0.00625 5 3PZ 0.00003 -0.00023 -0.00528 0.00432 0.00491 6 2 H 1S 0.00022 0.00012 0.13834 -0.08755 0.25969 7 2S -0.00040 0.00134 0.01201 -0.04939 0.14650 8 3PX -0.00007 0.00011 0.01509 0.00422 0.00948 9 3PY 0.00005 -0.00008 -0.01065 0.01115 -0.00193 10 3PZ 0.00003 -0.00023 -0.00528 0.00209 -0.00620 11 3 H 1S 0.00022 0.00012 0.13834 0.26867 -0.05403 12 2S -0.00040 0.00134 0.01202 0.15157 -0.03048 13 3PX 0.00007 -0.00012 -0.01677 -0.00933 -0.00333 14 3PY 0.00003 -0.00006 -0.00774 -0.00166 0.01161 15 3PZ 0.00003 -0.00023 -0.00528 -0.00641 0.00129 16 4 H 1S 0.00004 -0.00063 0.00783 -0.01979 0.00400 17 2S 0.00008 0.00507 0.00792 -0.01896 0.00384 18 3PX 0.00001 0.00027 0.00122 -0.00047 -0.00029 19 3PY 0.00001 0.00012 0.00056 -0.00002 0.00085 20 3PZ -0.00002 0.00009 0.00083 -0.00058 0.00012 21 5 H 1S 0.00004 -0.00063 0.00783 0.01336 0.01514 22 2S 0.00008 0.00507 0.00792 0.01280 0.01450 23 3PX 0.00000 -0.00003 -0.00012 0.00065 -0.00063 24 3PY -0.00001 -0.00030 -0.00133 -0.00035 -0.00028 25 3PZ -0.00002 0.00009 0.00083 0.00039 0.00044 26 6 H 1S 0.00004 -0.00063 0.00783 0.00643 -0.01914 27 2S 0.00008 0.00507 0.00792 0.00616 -0.01834 28 3PX -0.00001 -0.00024 -0.00109 0.00038 0.00051 29 3PY 0.00001 0.00017 0.00077 0.00079 -0.00001 30 3PZ -0.00002 0.00009 0.00083 0.00019 -0.00056 31 7 B 1S -0.00001 0.99298 -0.02700 0.00000 0.00000 32 2S -0.00017 0.05631 0.03779 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.03826 -0.02795 34 2PY 0.00000 0.00000 0.00000 0.02795 0.03826 35 2PZ 0.00021 0.00146 0.04145 0.00000 0.00000 36 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00145 0.00106 38 3PY 0.00000 0.00000 0.00000 -0.00106 -0.00145 39 3PZ -0.00024 -0.00135 -0.00934 0.00000 0.00000 40 4XX 0.00000 -0.00921 -0.00342 -0.00062 -0.00048 41 4YY 0.00000 -0.00921 -0.00342 0.00062 0.00048 42 4ZZ 0.00046 -0.00924 0.01342 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.00056 0.00072 44 4XZ 0.00000 0.00000 0.00000 0.00589 -0.00430 45 4YZ 0.00000 0.00000 0.00000 0.00430 0.00589 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42798 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.39957 -0.29189 49 2PY 0.00000 0.00000 0.00000 0.29189 0.39957 50 2PZ 0.00085 0.00036 0.06403 0.00000 0.00000 51 3S 0.00450 0.00153 0.43477 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.20435 -0.14928 53 3PY 0.00000 0.00000 0.00000 0.14928 0.20435 54 3PZ -0.00033 -0.00171 0.02086 0.00000 0.00000 55 4XX -0.00828 -0.00020 -0.00880 0.00977 0.00768 56 4YY -0.00828 -0.00020 -0.00880 -0.00977 -0.00768 57 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00887 -0.01128 59 4XZ 0.00000 0.00000 0.00000 0.01572 -0.01148 60 4YZ 0.00000 0.00000 0.00000 0.01148 0.01572 6 7 8 9 10 O O O O V Eigenvalues -- -0.50372 -0.34676 -0.26709 -0.26709 0.02818 1 1 H 1S 0.06596 0.04115 -0.01429 0.06467 -0.06475 2 2S 0.03291 0.06126 -0.01500 0.06802 -0.84312 3 3PX 0.00056 0.00027 -0.00170 -0.00027 0.00108 4 3PY 0.00609 0.00293 -0.00008 0.00110 0.01185 5 3PZ 0.00819 0.00996 -0.00049 0.00220 -0.00242 6 2 H 1S 0.06596 0.04115 0.06315 -0.01996 -0.06475 7 2S 0.03291 0.06126 0.06641 -0.02102 -0.84312 8 3PX 0.00500 0.00240 0.00056 -0.00122 0.00972 9 3PY -0.00353 -0.00170 -0.00103 -0.00115 -0.00686 10 3PZ 0.00819 0.00996 0.00215 -0.00068 -0.00242 11 3 H 1S 0.06596 0.04115 -0.04886 -0.04471 -0.06475 12 2S 0.03291 0.06126 -0.05141 -0.04700 -0.84314 13 3PX -0.00556 -0.00267 0.00025 0.00120 -0.01081 14 3PY -0.00256 -0.00123 0.00140 -0.00084 -0.00499 15 3PZ 0.00819 0.00996 -0.00166 -0.00152 -0.00242 16 4 H 1S -0.10033 0.13717 -0.20078 -0.18334 0.01756 17 2S -0.07606 0.14659 -0.23488 -0.21448 -0.10516 18 3PX -0.00665 0.00544 -0.00222 -0.00510 0.00151 19 3PY -0.00306 0.00250 -0.00505 0.00206 0.00070 20 3PZ -0.00295 -0.00066 -0.00365 -0.00333 -0.00460 21 5 H 1S -0.10033 0.13717 -0.05839 0.26556 0.01756 22 2S -0.07606 0.14659 -0.06830 0.31065 -0.10516 23 3PX 0.00067 -0.00055 0.00539 0.00066 -0.00015 24 3PY 0.00729 -0.00596 0.00071 -0.00555 -0.00166 25 3PZ -0.00295 -0.00066 -0.00106 0.00483 -0.00460 26 6 H 1S -0.10033 0.13717 0.25917 -0.08221 0.01756 27 2S -0.07606 0.14659 0.30318 -0.09617 -0.10517 28 3PX 0.00598 -0.00489 -0.00340 0.00437 -0.00136 29 3PY -0.00423 0.00346 0.00442 0.00324 0.00096 30 3PZ -0.00295 -0.00066 0.00471 -0.00150 -0.00460 31 7 B 1S 0.16049 -0.09548 0.00000 0.00000 -0.01380 32 2S -0.24191 0.16413 0.00000 0.00000 0.01920 33 2PX 0.00000 0.00000 0.35673 0.11374 0.00000 34 2PY 0.00000 0.00000 -0.11374 0.35673 0.00000 35 2PZ -0.07391 -0.23480 0.00000 0.00000 -0.11824 36 3S -0.15366 0.13986 0.00000 0.00000 0.21201 37 3PX 0.00000 0.00000 0.14972 0.04773 0.00000 38 3PY 0.00000 0.00000 -0.04774 0.14971 -0.00001 39 3PZ -0.01269 -0.05006 0.00000 0.00000 -0.22382 40 4XX 0.00310 0.01771 0.00067 -0.02099 -0.00123 41 4YY 0.00310 0.01771 -0.00067 0.02098 -0.00123 42 4ZZ -0.01024 -0.03164 0.00000 0.00000 -0.00570 43 4XY 0.00000 0.00000 -0.02423 -0.00077 0.00000 44 4XZ 0.00000 0.00000 -0.00567 -0.00181 0.00000 45 4YZ 0.00000 0.00000 0.00181 -0.00567 0.00000 46 8 N 1S 0.01263 0.05037 0.00000 0.00000 -0.13142 47 2S -0.02577 -0.12073 0.00000 0.00000 0.19933 48 2PX 0.00000 0.00000 -0.06849 -0.02185 0.00000 49 2PY 0.00000 0.00000 0.02185 -0.06849 0.00000 50 2PZ 0.39081 0.38041 0.00000 0.00000 0.16038 51 3S -0.05282 -0.22914 0.00000 0.00000 1.77357 52 3PX 0.00000 0.00000 -0.02219 -0.00711 0.00001 53 3PY 0.00000 0.00000 0.00711 -0.02219 0.00000 54 3PZ 0.24637 0.25634 0.00000 0.00000 0.30127 55 4XX 0.00143 -0.00034 0.00019 -0.00553 -0.04114 56 4YY 0.00143 -0.00034 -0.00019 0.00554 -0.04114 57 4ZZ -0.00290 0.01056 0.00000 0.00000 -0.02856 58 4XY 0.00000 0.00000 -0.00639 -0.00022 0.00000 59 4XZ 0.00000 0.00000 -0.01511 -0.00482 0.00000 60 4YZ 0.00000 0.00000 0.00482 -0.01511 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10590 0.10590 0.18551 0.22071 0.22071 1 1 H 1S -0.08086 -0.11266 -0.04230 -0.00901 -0.05356 2 2S -0.91670 -1.27738 -0.43326 -0.01629 -0.10272 3 3PX -0.00636 0.00508 0.00019 -0.00139 0.00032 4 3PY 0.00329 0.00330 0.00205 0.00029 0.00096 5 3PZ -0.00333 -0.00463 0.00400 -0.00305 -0.01822 6 2 H 1S -0.05713 0.12636 -0.04230 0.05089 0.01898 7 2S -0.64789 1.43257 -0.43328 0.09710 0.03725 8 3PX -0.00274 -0.00538 0.00168 -0.00105 0.00048 9 3PY -0.00717 -0.00032 -0.00119 0.00012 0.00129 10 3PZ -0.00235 0.00520 0.00400 0.01730 0.00647 11 3 H 1S 0.13800 -0.01370 -0.04230 -0.04188 0.03458 12 2S 1.56459 -0.15520 -0.43326 -0.08083 0.06545 13 3PX 0.00451 0.00299 -0.00187 -0.00108 0.00011 14 3PY 0.00119 -0.00757 -0.00086 0.00050 0.00127 15 3PZ 0.00568 -0.00057 0.00400 -0.01425 0.01175 16 4 H 1S -0.00719 0.00075 0.04537 0.08030 -0.06626 17 2S 0.02777 -0.00202 0.31349 1.46240 -1.20645 18 3PX 0.00029 -0.00094 -0.00354 0.00457 0.00558 19 3PY 0.00036 0.00193 -0.00163 -0.00999 -0.01209 20 3PZ 0.00357 -0.00035 0.01321 -0.00013 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0.00000 0.00000 0.00000 59 4XZ 0.00003 0.00024 0.00000 0.00000 0.00000 60 4YZ 0.00001 0.00012 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 B 1S 2.04323 32 2S 0.00018 0.18011 33 2PX 0.00000 0.00000 0.28488 34 2PY 0.00000 0.00000 0.00000 0.28488 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12463 36 3S -0.02516 0.09820 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07328 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07328 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01534 40 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00395 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 -0.00005 0.00000 0.00000 -0.00094 47 2S -0.00001 0.00049 0.00000 0.00000 0.01632 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ -0.00022 0.00726 0.00000 0.00000 0.04444 51 3S 0.00025 -0.00445 0.00000 0.00000 0.04498 52 3PX 0.00000 0.00000 0.00134 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00134 0.00000 54 3PZ -0.00272 0.01602 0.00000 0.00000 0.05583 55 4XX 0.00000 -0.00010 0.00000 0.00000 -0.00009 56 4YY 0.00000 -0.00010 0.00000 0.00000 -0.00009 57 4ZZ -0.00005 0.00089 0.00000 0.00000 -0.00162 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00100 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00100 0.00000 36 37 38 39 40 36 3S 0.08849 37 3PX 0.00000 0.04939 38 3PY 0.00000 0.00000 0.04939 39 3PZ 0.00000 0.00000 0.00000 0.00551 40 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 41 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 42 4ZZ -0.00363 0.00000 0.00000 0.00000 -0.00037 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00059 0.00000 0.00000 -0.00015 0.00000 47 2S -0.00895 0.00000 0.00000 0.00189 -0.00015 48 2PX 0.00000 -0.00274 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00274 0.00000 0.00000 50 2PZ 0.00205 0.00000 0.00000 0.00658 -0.00049 51 3S -0.02820 0.00000 0.00000 0.00982 -0.00169 52 3PX 0.00000 -0.00345 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00345 0.00000 0.00000 54 3PZ 0.00223 0.00000 0.00000 0.00781 -0.00333 55 4XX -0.00003 0.00000 0.00000 0.00006 0.00001 56 4YY -0.00003 0.00000 0.00000 0.00006 0.00000 57 4ZZ 0.00108 0.00000 0.00000 -0.00032 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00051 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00051 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00037 0.00274 43 4XY 0.00000 0.00000 0.00118 44 4XZ 0.00000 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00359 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00060 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00060 50 2PZ -0.00049 0.00743 0.00000 0.00000 0.00000 51 3S -0.00169 0.00846 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00077 54 3PZ -0.00333 0.00915 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 N 1S 2.05992 47 2S -0.02647 0.39923 48 2PX 0.00000 0.00000 0.50005 49 2PY 0.00000 0.00000 0.00000 0.50005 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60309 51 3S -0.03326 0.33387 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13180 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13180 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20266 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00616 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.48869 52 3PX 0.00000 0.12917 53 3PY 0.00000 0.00000 0.12917 54 3PZ 0.00000 0.00000 0.00000 0.25370 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00765 0.00000 0.00000 0.00000 0.00009 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00067 57 4ZZ 0.00009 0.00051 58 4XY 0.00000 0.00000 0.00049 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 Gross orbital populations: 1 1 1 H 1S 0.50810 2 2S 0.16570 3 3PX 0.00424 4 3PY 0.01316 5 3PZ 0.00657 6 2 H 1S 0.50810 7 2S 0.16570 8 3PX 0.01022 9 3PY 0.00718 10 3PZ 0.00657 11 3 H 1S 0.50810 12 2S 0.16570 13 3PX 0.01164 14 3PY 0.00576 15 3PZ 0.00657 16 4 H 1S 0.52257 17 2S 0.58876 18 3PX 0.00319 19 3PY 0.00152 20 3PZ 0.00090 21 5 H 1S 0.52257 22 2S 0.58876 23 3PX 0.00110 24 3PY 0.00362 25 3PZ 0.00090 26 6 H 1S 0.52257 27 2S 0.58876 28 3PX 0.00278 29 3PY 0.00193 30 3PZ 0.00090 31 7 B 1S 1.99158 32 2S 0.51497 33 2PX 0.60255 34 2PY 0.60255 35 2PZ 0.31489 36 3S 0.33504 37 3PX 0.25512 38 3PY 0.25512 39 3PZ 0.04282 40 4XX 0.01263 41 4YY 0.01263 42 4ZZ 0.00899 43 4XY 0.00959 44 4XZ 0.00279 45 4YZ 0.00279 46 8 N 1S 1.99170 47 2S 0.78802 48 2PX 0.80880 49 2PY 0.80880 50 2PZ 0.92304 51 3S 0.84755 52 3PX 0.43250 53 3PY 0.43250 54 3PZ 0.57308 55 4XX -0.01099 56 4YY -0.01099 57 4ZZ -0.01310 58 4XY 0.00459 59 4XZ 0.00812 60 4YZ 0.00812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418984 -0.021362 -0.021362 -0.001431 0.003399 -0.001441 2 H -0.021362 0.418984 -0.021362 -0.001441 -0.001431 0.003399 3 H -0.021362 -0.021362 0.418984 0.003399 -0.001441 -0.001431 4 H -0.001431 -0.001441 0.003399 0.766680 -0.020045 -0.020045 5 H 0.003399 -0.001431 -0.001441 -0.020045 0.766680 -0.020045 6 H -0.001441 0.003399 -0.001431 -0.020045 -0.020045 0.766680 7 B -0.017509 -0.017509 -0.017509 0.417387 0.417387 0.417387 8 N 0.338506 0.338506 0.338506 -0.027559 -0.027559 -0.027559 7 8 1 H -0.017509 0.338506 2 H -0.017509 0.338506 3 H -0.017509 0.338506 4 H 0.417387 -0.027559 5 H 0.417387 -0.027559 6 H 0.417387 -0.027559 7 B 3.581767 0.182665 8 N 0.182665 6.476245 Mulliken charges: 1 1 H 0.302216 2 H 0.302216 3 H 0.302216 4 H -0.116944 5 H -0.116944 6 H -0.116944 7 B 0.035934 8 N -0.591751 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314898 8 N 0.314898 APT charges: 1 1 H 0.180558 2 H 0.180562 3 H 0.180563 4 H -0.235331 5 H -0.235335 6 H -0.235331 7 B 0.527944 8 N -0.363635 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178054 8 N 0.178048 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5622 Tot= 5.5622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5736 YY= -15.5736 ZZ= -16.1046 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1770 YY= 0.1770 ZZ= -0.3540 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4310 YYY= -1.5310 ZZZ= 18.3858 XYY= -0.4310 XXY= 1.5310 XXZ= 8.1055 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1055 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2842 YYYY= -34.2842 ZZZZ= -106.7199 XXXY= 0.0000 XXXZ= 0.2102 YYYX= 0.0000 YYYZ= -0.7550 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4281 XXZZ= -23.5222 YYZZ= -23.5222 XXYZ= 0.7550 YYXZ= -0.2102 ZZXY= 0.0000 N-N= 4.043505467794D+01 E-N=-2.729582829440D+02 KE= 8.236779819742D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413315 21.956802 2 O -6.674601 10.799437 3 O -0.947349 1.854128 4 O -0.547798 1.348019 5 O -0.547798 1.348019 6 O -0.503723 1.215836 7 O -0.346761 1.214898 8 O -0.267087 0.723379 9 O -0.267086 0.723381 10 V 0.028181 1.063298 11 V 0.105901 1.055975 12 V 0.105903 1.055976 13 V 0.185513 1.079242 14 V 0.220706 0.666313 15 V 0.220707 0.666318 16 V 0.249606 1.206988 17 V 0.454907 1.389401 18 V 0.454911 1.389393 19 V 0.478579 1.641275 20 V 0.652867 1.724105 21 V 0.652869 1.724105 22 V 0.668715 2.061090 23 V 0.788800 2.227247 24 V 0.801467 2.818099 25 V 0.801469 2.818095 26 V 0.887429 2.303664 27 V 0.956737 2.076675 28 V 0.956738 2.076673 29 V 0.999518 2.325183 30 V 1.185018 2.115883 31 V 1.185019 2.115883 32 V 1.441494 2.589559 33 V 1.548966 2.505610 34 V 1.548967 2.505609 35 V 1.660682 2.851411 36 V 1.760804 2.730242 37 V 1.760805 2.730242 38 V 2.005322 2.906712 39 V 2.086502 2.772347 40 V 2.181254 3.442253 41 V 2.181255 3.442253 42 V 2.270520 3.109900 43 V 2.270521 3.109901 44 V 2.294316 3.614196 45 V 2.443393 3.302023 46 V 2.443393 3.302022 47 V 2.447612 3.173941 48 V 2.691860 3.490296 49 V 2.691860 3.490296 50 V 2.724834 3.722199 51 V 2.906775 3.974322 52 V 2.906776 3.974322 53 V 3.040928 4.392809 54 V 3.163826 5.630394 55 V 3.219267 4.594760 56 V 3.219268 4.594760 57 V 3.402067 5.213129 58 V 3.402069 5.213129 59 V 3.636822 7.739074 60 V 4.113441 9.217099 Total kinetic energy from orbitals= 8.236779819742D+01 Exact polarizability: 24.103 0.000 24.103 0.000 0.000 22.949 Approx polarizability: 31.233 0.000 31.233 0.000 0.000 26.336 ******************************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: NH3BH3 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 H 1 S Val( 1S) 0.56158 0.09993 2 H 1 S Ryd( 2S) 0.00110 0.55192 3 H 1 px Ryd( 2p) 0.00022 2.30316 4 H 1 py Ryd( 2p) 0.00056 2.90985 5 H 1 pz Ryd( 2p) 0.00031 2.37515 6 H 2 S Val( 1S) 0.56158 0.09993 7 H 2 S Ryd( 2S) 0.00110 0.55192 8 H 2 px Ryd( 2p) 0.00045 2.70976 9 H 2 py Ryd( 2p) 0.00034 2.50325 10 H 2 pz Ryd( 2p) 0.00031 2.37515 11 H 3 S Val( 1S) 0.56158 0.09993 12 H 3 S Ryd( 2S) 0.00110 0.55192 13 H 3 px Ryd( 2p) 0.00050 2.80660 14 H 3 py Ryd( 2p) 0.00028 2.40641 15 H 3 pz Ryd( 2p) 0.00031 2.37515 16 H 4 S Val( 1S) 1.05831 0.04398 17 H 4 S Ryd( 2S) 0.00014 0.80204 18 H 4 px Ryd( 2p) 0.00024 2.80430 19 H 4 py Ryd( 2p) 0.00006 2.43190 20 H 4 pz Ryd( 2p) 0.00008 2.33611 21 H 5 S Val( 1S) 1.05831 0.04398 22 H 5 S Ryd( 2S) 0.00014 0.80205 23 H 5 px Ryd( 2p) 0.00002 2.33666 24 H 5 py Ryd( 2p) 0.00028 2.89955 25 H 5 pz Ryd( 2p) 0.00008 2.33611 26 H 6 S Val( 1S) 1.05831 0.04398 27 H 6 S Ryd( 2S) 0.00014 0.80205 28 H 6 px Ryd( 2p) 0.00020 2.71335 29 H 6 py Ryd( 2p) 0.00011 2.52286 30 H 6 pz Ryd( 2p) 0.00008 2.33611 31 B 7 S Cor( 1S) 1.99948 -6.58893 32 B 7 S Val( 2S) 0.85104 0.04293 33 B 7 S Ryd( 3S) 0.00019 0.80546 34 B 7 S Ryd( 4S) 0.00001 3.57269 35 B 7 px Val( 2p) 0.95392 0.11570 36 B 7 px Ryd( 3p) 0.00097 0.44943 37 B 7 py Val( 2p) 0.95392 0.11570 38 B 7 py Ryd( 3p) 0.00097 0.44943 39 B 7 pz Val( 2p) 0.40494 0.09568 40 B 7 pz Ryd( 3p) 0.00132 0.48333 41 B 7 dxy Ryd( 3d) 0.00093 1.98528 42 B 7 dxz Ryd( 3d) 0.00008 1.70298 43 B 7 dyz Ryd( 3d) 0.00008 1.70298 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98528 45 B 7 dz2 Ryd( 3d) 0.00143 1.93904 46 N 8 S Cor( 1S) 1.99973 -14.26079 47 N 8 S Val( 2S) 1.43849 -0.67170 48 N 8 S Ryd( 3S) 0.00104 1.39027 49 N 8 S Ryd( 4S) 0.00000 3.83675 50 N 8 px Val( 2p) 1.44423 -0.27983 51 N 8 px Ryd( 3p) 0.00047 0.76241 52 N 8 py Val( 2p) 1.44423 -0.27983 53 N 8 py Ryd( 3p) 0.00047 0.76241 54 N 8 pz Val( 2p) 1.62713 -0.30104 55 N 8 pz Ryd( 3p) 0.00338 0.80007 56 N 8 dxy Ryd( 3d) 0.00029 2.38751 57 N 8 dxz Ryd( 3d) 0.00112 2.16270 58 N 8 dyz Ryd( 3d) 0.00112 2.16270 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38751 60 N 8 dz2 Ryd( 3d) 0.00004 2.30049 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43623 0.00000 0.56158 0.00219 0.56377 H 2 0.43623 0.00000 0.56158 0.00219 0.56377 H 3 0.43623 0.00000 0.56158 0.00219 0.56377 H 4 -0.05883 0.00000 1.05831 0.00052 1.05883 H 5 -0.05883 0.00000 1.05831 0.00052 1.05883 H 6 -0.05883 0.00000 1.05831 0.00052 1.05883 B 7 -0.17020 1.99948 3.16382 0.00690 5.17020 N 8 -0.96200 1.99973 5.95407 0.00820 7.96200 ======================================================================= * 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 ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) 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 17.95506 0.04494 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95585 ( 99.685% of 14) ================== ============================ Total Lewis 17.95506 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03574 ( 0.199% of 18) Rydberg non-Lewis 0.00920 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04494 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99649) BD ( 1) H 1 - N 8 ( 27.86%) 0.5279* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0028 -0.0310 0.0049 ( 72.14%) 0.8493* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.0743 0.0013 0.8127 0.0146 -0.3434 -0.0045 -0.0021 0.0018 0.0198 0.0112 0.0020 2. (1.99649) BD ( 1) H 2 - N 8 ( 27.86%) 0.5279* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0255 0.0180 0.0049 ( 72.14%) 0.8493* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.6666 0.0119 -0.4706 -0.0084 -0.3434 -0.0045 0.0107 0.0162 -0.0115 -0.0038 0.0020 3. (1.99649) BD ( 1) H 3 - N 8 ( 27.86%) 0.5279* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0283 -0.0131 -0.0049 ( 72.14%) 0.8493* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7409 0.0133 0.3420 0.0061 0.3434 0.0045 0.0086 0.0180 0.0083 0.0074 -0.0020 4. (1.99086) BD ( 1) H 4 - B 7 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0147 0.0068 0.0080 ( 46.87%) 0.6846* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.7413 0.0063 -0.3412 0.0029 -0.2258 -0.0154 0.0192 0.0036 0.0017 0.0165 -0.0157 5. (1.99086) BD ( 1) H 5 - B 7 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0015 -0.0161 0.0080 ( 46.87%) 0.6846* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.0752 -0.0006 0.8126 -0.0069 -0.2258 -0.0154 0.0046 -0.0004 -0.0040 -0.0249 -0.0157 6. (1.99086) BD ( 1) H 6 - B 7 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0132 0.0094 0.0080 ( 46.87%) 0.6846* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.6662 -0.0057 -0.4714 0.0040 -0.2258 -0.0154 -0.0239 -0.0032 0.0023 0.0084 -0.0157 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.10%) 0.4255* B 7 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 ( 81.90%) 0.9050* N 8 s( 35.32%)p 1.83( 64.68%)d 0.00( 0.00%) -0.0001 -0.5941 -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 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 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. (0.00119) RY*( 1) H 1 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 0.0036 0.0413 0.2944 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0007 -0.9959 0.0906 -0.0028 12. (0.00021) RY*( 3) H 1 s( 8.84%)p10.32( 91.16%) 0.0002 0.2973 -0.0097 -0.1382 -0.9447 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 0.0340 -0.0238 0.2944 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0007 0.5764 0.8172 -0.0028 16. (0.00021) RY*( 3) H 2 s( 8.84%)p10.32( 91.16%) 0.0002 0.2973 -0.1149 0.0775 -0.9447 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 -0.0376 -0.0175 0.2944 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0007 0.4195 -0.9078 -0.0028 20. (0.00021) RY*( 3) H 3 s( 8.84%)p10.32( 91.16%) 0.0002 0.2973 0.1246 0.0607 -0.9447 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 -0.0317 -0.0146 0.1393 23. (0.00001) RY*( 2) H 4 s( 0.12%)p99.99( 99.88%) 24. (0.00001) RY*( 3) H 4 s( 0.03%)p99.99( 99.97%) 25. (0.00001) RY*( 4) H 4 s( 1.95%)p50.32( 98.05%) 26. (0.00014) RY*( 1) H 5 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0032 0.0347 0.1393 27. (0.00001) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 28. (0.00001) RY*( 3) H 5 s( 0.14%)p99.99( 99.86%) 29. (0.00001) RY*( 4) H 5 s( 1.95%)p50.32( 98.05%) 30. (0.00014) RY*( 1) H 6 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0285 -0.0202 0.1393 31. (0.00001) RY*( 2) H 6 s( 0.10%)p99.99( 99.90%) 32. (0.00001) RY*( 3) H 6 s( 0.05%)p99.99( 99.95%) 33. (0.00001) RY*( 4) H 6 s( 1.95%)p50.32( 98.05%) 34. (0.00100) RY*( 1) B 7 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 0.1221 0.2435 0.0000 0.0345 0.0000 35. (0.00100) RY*( 2) B 7 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 -0.0345 0.0000 0.2435 0.1221 0.0000 36. (0.00066) RY*( 3) B 7 s( 1.83%)p51.14( 93.55%)d 2.52( 4.62%) 0.0000 0.0148 -0.0553 0.1225 0.0000 0.0000 0.0000 0.0000 -0.0468 0.9661 0.0000 0.0000 0.0000 0.0000 0.2149 37. (0.00002) RY*( 4) B 7 s( 99.00%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.79%)d54.80( 98.21%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.84%)d16.11( 94.16%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 6.03%)d15.59( 93.97%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.61%)d61.21( 98.39%) 43. (0.00000) RY*(10) B 7 s( 0.75%)p 6.77( 5.07%)d99.99( 94.19%) 44. (0.00048) RY*( 1) N 8 s( 59.81%)p 0.63( 37.83%)d 0.04( 2.36%) 0.0000 -0.0191 0.7725 -0.0314 0.0000 0.0000 0.0000 0.0000 0.0350 0.6141 0.0000 0.0000 0.0000 0.0000 -0.1537 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0554 0.0000 0.0006 0.0000 0.0000 0.2119 0.9735 0.0000 0.0600 0.0000 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0258 -0.0554 0.0000 0.0000 -0.0600 0.0000 0.9735 0.2119 0.0000 47. (0.00003) RY*( 4) N 8 s( 38.72%)p 1.58( 61.21%)d 0.00( 0.07%) 48. (0.00000) RY*( 5) N 8 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 53. (0.00000) RY*(10) N 8 s( 1.86%)p 0.31( 0.57%)d52.59( 97.57%) 54. (0.00811) BD*( 1) H 1 - N 8 ( 72.14%) 0.8493* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0028 -0.0310 0.0049 ( 27.86%) -0.5279* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.0743 0.0013 0.8127 0.0146 -0.3434 -0.0045 -0.0021 0.0018 0.0198 0.0112 0.0020 55. (0.00811) BD*( 1) H 2 - N 8 ( 72.14%) 0.8493* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0255 0.0180 0.0049 ( 27.86%) -0.5279* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.6666 0.0119 -0.4706 -0.0084 -0.3434 -0.0045 0.0107 0.0162 -0.0115 -0.0038 0.0020 56. (0.00811) BD*( 1) H 3 - N 8 ( 72.14%) 0.8493* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0283 -0.0131 -0.0049 ( 27.86%) -0.5279* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7409 0.0133 0.3420 0.0061 0.3434 0.0045 0.0086 0.0180 0.0083 0.0074 -0.0020 57. (0.00205) BD*( 1) H 4 - B 7 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0147 -0.0068 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 0.7413 -0.0063 0.3412 -0.0029 0.2258 0.0154 -0.0192 -0.0036 -0.0017 -0.0165 0.0157 58. (0.00205) BD*( 1) H 5 - B 7 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0015 0.0161 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 -0.0752 0.0006 -0.8126 0.0069 0.2258 0.0154 -0.0046 0.0004 0.0040 0.0249 0.0157 59. (0.00205) BD*( 1) H 6 - B 7 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0132 -0.0094 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 -0.6662 0.0057 0.4714 -0.0040 0.2258 0.0154 0.0239 0.0032 -0.0023 -0.0084 0.0157 60. (0.00525) BD*( 1) B 7 - N 8 ( 81.90%) 0.9050* B 7 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 ( 18.10%) -0.4255* N 8 s( 35.32%)p 1.83( 64.68%)d 0.00( 0.00%) -0.0001 -0.5941 -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 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 ======================================================================================== 1. BD ( 1) H 1 - N 8 111.0 84.8 -- -- -- 67.3 264.8 1.7 2. BD ( 1) H 2 - N 8 111.0 324.8 -- -- -- 67.3 144.8 1.7 3. BD ( 1) H 3 - N 8 111.0 204.8 -- -- -- 67.3 24.8 1.7 4. BD ( 1) H 4 - B 7 75.4 24.7 -- -- -- 106.6 204.7 2.0 5. BD ( 1) H 5 - B 7 75.4 264.7 -- -- -- 106.6 84.7 2.0 6. BD ( 1) H 6 - B 7 75.4 144.7 -- -- -- 106.6 324.7 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 8 / 35. RY*( 2) B 7 0.52 1.22 0.022 1. BD ( 1) H 1 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 2. BD ( 1) H 2 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 3. BD ( 1) H 3 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 4. BD ( 1) H 4 - B 7 / 56. BD*( 1) H 3 - N 8 2.14 0.76 0.036 4. BD ( 1) H 4 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 7 / 54. BD*( 1) H 1 - N 8 2.14 0.76 0.036 5. BD ( 1) H 5 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 7 / 55. BD*( 1) H 2 - N 8 2.14 0.76 0.036 6. BD ( 1) H 6 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 7. BD ( 1) B 7 - N 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 54. BD*( 1) H 1 - N 8 1.47 1.02 0.034 7. BD ( 1) B 7 - N 8 / 55. BD*( 1) H 2 - N 8 1.47 1.02 0.034 7. BD ( 1) B 7 - N 8 / 56. BD*( 1) H 3 - N 8 1.47 1.02 0.034 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.91 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 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) H 1 - N 8 1.99649 -0.67479 60(g),35(v) 2. BD ( 1) H 2 - N 8 1.99649 -0.67479 60(g) 3. BD ( 1) H 3 - N 8 1.99649 -0.67479 60(g) 4. BD ( 1) H 4 - B 7 1.99086 -0.33992 56(v),60(g) 5. BD ( 1) H 5 - B 7 1.99086 -0.33992 54(v),60(g) 6. BD ( 1) H 6 - B 7 1.99086 -0.33992 55(v),60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59757 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) B 7 1.99947 -6.58900 60(g) 9. CR ( 1) N 8 1.99973 -14.26066 36(v),60(g) 10. RY*( 1) H 1 0.00119 0.72025 11. RY*( 2) H 1 0.00022 2.29805 12. RY*( 3) H 1 0.00021 2.15121 13. RY*( 4) H 1 0.00001 2.96045 14. RY*( 1) H 2 0.00119 0.72025 15. RY*( 2) H 2 0.00022 2.29805 16. RY*( 3) H 2 0.00021 2.15121 17. RY*( 4) H 2 0.00001 2.96045 18. RY*( 1) H 3 0.00119 0.72025 19. RY*( 2) H 3 0.00022 2.29805 20. RY*( 3) H 3 0.00021 2.15121 21. RY*( 4) H 3 0.00001 2.96045 22. RY*( 1) H 4 0.00014 0.83264 23. RY*( 2) H 4 0.00001 2.80638 24. RY*( 3) H 4 0.00001 2.43224 25. RY*( 4) H 4 0.00001 2.30089 26. RY*( 1) H 5 0.00014 0.83265 27. RY*( 2) H 5 0.00001 2.33667 28. RY*( 3) H 5 0.00001 2.90195 29. RY*( 4) H 5 0.00001 2.30089 30. RY*( 1) H 6 0.00014 0.83265 31. RY*( 2) H 6 0.00001 2.71508 32. RY*( 3) H 6 0.00001 2.52353 33. RY*( 4) H 6 0.00001 2.30089 34. RY*( 1) B 7 0.00100 0.54797 35. RY*( 2) B 7 0.00100 0.54797 36. RY*( 3) B 7 0.00066 0.60752 37. RY*( 4) B 7 0.00002 0.82441 38. RY*( 5) B 7 0.00000 3.51433 39. RY*( 6) B 7 0.00000 1.95244 40. RY*( 7) B 7 0.00000 1.63103 41. RY*( 8) B 7 0.00000 1.63780 42. RY*( 9) B 7 0.00000 1.94567 43. RY*( 10) B 7 0.00000 1.83606 44. RY*( 1) N 8 0.00048 1.25741 45. RY*( 2) N 8 0.00032 2.28908 46. RY*( 3) N 8 0.00032 2.28908 47. RY*( 4) N 8 0.00003 0.95555 48. RY*( 5) N 8 0.00000 3.82302 49. RY*( 6) N 8 0.00000 2.25303 50. RY*( 7) N 8 0.00000 0.76423 51. RY*( 8) N 8 0.00000 0.76581 52. RY*( 9) N 8 0.00000 2.25168 53. RY*( 10) N 8 0.00000 2.29862 54. BD*( 1) H 1 - N 8 0.00811 0.41831 55. BD*( 1) H 2 - N 8 0.00811 0.41831 56. BD*( 1) H 3 - N 8 0.00811 0.41831 57. BD*( 1) H 4 - B 7 0.00205 0.48726 58. BD*( 1) H 5 - B 7 0.00205 0.48726 59. BD*( 1) H 6 - B 7 0.00205 0.48726 60. BD*( 1) B 7 - N 8 0.00525 0.26728 ------------------------------- Total Lewis 17.95506 ( 99.7503%) Valence non-Lewis 0.03574 ( 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 --- -0.2277 -0.1210 -0.0119 12.5700 14.6319 14.7161 Low frequencies --- 263.0621 631.1966 638.5291 Diagonal vibrational polarizability: 2.5474798 2.5475352 5.0378938 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 -- 263.0609 631.1966 638.5291 Red. masses -- 1.0078 5.0049 1.0452 Frc consts -- 0.0411 1.1748 0.2511 IR Inten -- 0.0000 14.1364 3.5859 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 -0.04 0.00 0.00 0.00 -0.36 -0.16 -0.11 -0.42 2 1 -0.26 -0.37 0.00 0.00 0.00 -0.36 -0.15 -0.14 -0.15 3 1 -0.19 0.41 0.00 0.00 0.00 -0.36 -0.13 -0.12 0.57 4 1 -0.15 0.33 0.00 0.03 0.01 0.29 -0.08 -0.08 0.44 5 1 0.36 -0.03 0.00 0.00 -0.03 0.29 -0.11 -0.07 -0.33 6 1 -0.21 -0.30 0.00 -0.03 0.02 0.29 -0.11 -0.11 -0.12 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.02 0.02 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.04 0.03 0.00 4 5 6 E E E Frequencies -- 638.5294 1068.8495 1068.8503 Red. masses -- 1.0452 1.3342 1.3342 Frc consts -- 0.2511 0.8981 0.8981 IR Inten -- 3.5880 40.5012 40.5022 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.14 -0.41 -0.01 -0.07 -0.45 -0.13 0.01 0.01 2 1 0.11 -0.14 0.57 -0.04 -0.11 0.21 -0.08 -0.02 -0.39 3 1 0.13 -0.17 -0.16 0.01 -0.11 0.23 -0.08 0.04 0.38 4 1 0.09 -0.12 -0.12 -0.04 0.14 -0.33 0.07 -0.07 -0.54 5 1 0.10 -0.09 -0.32 0.01 0.04 0.63 0.17 -0.02 -0.02 6 1 0.06 -0.09 0.44 0.07 0.13 -0.30 0.08 0.05 0.55 7 5 -0.02 0.02 0.00 -0.02 -0.13 0.00 -0.13 0.02 0.00 8 7 -0.03 0.04 0.00 0.01 0.10 0.00 0.10 -0.01 0.00 7 8 9 A E E Frequencies -- 1196.4908 1203.6201 1203.6211 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9658 0.9054 0.9054 IR Inten -- 108.9357 3.4766 3.4766 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.01 0.00 0.02 0.01 0.00 0.01 2 1 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 3 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.01 -0.01 0.01 4 1 -0.16 -0.07 0.55 -0.23 0.19 0.26 -0.25 0.66 -0.10 5 1 0.02 0.17 0.55 0.46 -0.15 -0.22 -0.59 -0.03 -0.18 6 1 0.14 -0.10 0.55 0.41 0.62 -0.05 0.18 0.02 0.28 7 5 0.00 0.00 -0.11 -0.05 -0.05 0.00 0.05 -0.05 0.00 8 7 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.01 -0.01 0.00 10 11 12 A E E Frequencies -- 1329.0803 1676.1877 1676.1882 Red. masses -- 1.1791 1.0555 1.0555 Frc consts -- 1.2272 1.7473 1.7473 IR Inten -- 113.8503 27.5441 27.5448 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.21 0.53 0.69 -0.12 -0.11 -0.29 -0.11 -0.27 2 1 0.17 -0.12 0.53 0.26 0.53 -0.18 0.36 0.31 0.23 3 1 -0.19 -0.09 0.53 -0.09 -0.16 0.28 -0.33 0.66 0.04 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 6 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 -0.01 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 0.00 -0.11 -0.06 -0.02 0.00 0.02 -0.06 0.00 13 14 15 A E E Frequencies -- 2472.3886 2532.8195 2532.8196 Red. masses -- 1.0218 1.1177 1.1177 Frc consts -- 3.6799 4.2244 4.2244 IR Inten -- 67.0363 231.1587 231.1749 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 2 1 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 4 1 -0.51 -0.23 -0.15 0.22 0.11 0.07 0.68 0.31 0.20 5 1 0.05 0.56 -0.15 -0.06 -0.52 0.14 0.04 0.58 -0.16 6 1 0.46 -0.32 -0.15 0.63 -0.44 -0.21 0.12 -0.11 -0.04 7 5 0.00 0.00 0.04 -0.07 0.08 0.00 -0.08 -0.07 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A E E Frequencies -- 3464.0952 3580.9762 3580.9769 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2612 8.2511 8.2511 IR Inten -- 2.5193 27.9032 27.9047 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.55 -0.18 0.07 0.76 -0.28 -0.02 -0.02 0.01 2 1 0.45 -0.32 -0.18 -0.30 0.20 0.13 0.55 -0.39 -0.25 3 1 -0.50 -0.23 -0.18 0.37 0.16 0.15 0.58 0.28 0.24 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.04 -0.01 -0.08 0.00 -0.08 0.01 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 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55792 103.16245 103.16245 X 0.00000 -0.01428 0.99990 Y 0.00000 0.99990 0.01428 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52692 0.83959 0.83959 Rotational constants (GHZ): 73.48917 17.49417 17.49417 Zero-point vibrational energy 183975.4 (Joules/Mol) 43.97117 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.49 908.15 918.70 918.70 1537.83 (Kelvin) 1537.84 1721.48 1731.74 1731.74 1912.25 2411.66 2411.66 3557.21 3644.16 3644.16 4984.05 5152.22 5152.22 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073918 Thermal correction to Enthalpy= 0.074862 Thermal correction to Gibbs Free Energy= 0.047607 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150771 Sum of electronic and thermal Enthalpies= -83.149827 Sum of electronic and thermal Free Energies= -83.177082 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.018 57.363 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.014 Vibrational 44.607 6.056 3.117 Vibration 1 0.670 1.741 1.641 Q Log10(Q) Ln(Q) Total Bot 0.126540D-21 -21.897772 -50.421483 Total V=0 0.215417D+11 10.333280 23.793256 Vib (Bot) 0.964144D-32 -32.015858 -73.719237 Vib (Bot) 1 0.737236D+00 -0.132393 -0.304847 Vib (V=0) 0.164132D+01 0.215194 0.495502 Vib (V=0) 1 0.139080D+01 0.143263 0.329876 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192905D+04 3.285343 7.564781 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000009072 -0.000000953 -0.000030122 2 1 0.000003857 0.000008421 -0.000029995 3 1 0.000005285 -0.000007428 -0.000030082 4 1 -0.000008327 0.000012500 -0.000042710 5 1 0.000014942 0.000000821 -0.000042751 6 1 -0.000006851 -0.000013474 -0.000042879 7 5 0.000000228 0.000000005 0.000270960 8 7 -0.000000062 0.000000109 -0.000052421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270960 RMS 0.000059617 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 0.01756 0.01756 0.04243 0.05833 Eigenvalues --- 0.05833 0.08903 0.08903 0.12354 0.14021 Eigenvalues --- 0.14021 0.19799 0.30417 0.50900 0.50900 Eigenvalues --- 0.61209 0.94768 0.94768 Angle between quadratic step and forces= 36.70 degrees. ClnCor: largest displacement from symmetrization is 3.82D-06 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 7. TrRot= 0.000000 0.000000 0.000143 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.78894 -0.00001 0.00000 -0.00014 -0.00014 -1.78908 Y1 0.16348 0.00000 0.00000 0.00003 0.00003 0.16351 Z1 2.07285 -0.00003 0.00000 -0.00071 -0.00057 2.07228 X2 1.03605 0.00000 0.00000 0.00009 0.00009 1.03614 Y2 1.46753 0.00001 0.00000 0.00010 0.00010 1.46763 Z2 2.07285 -0.00003 0.00000 -0.00071 -0.00057 2.07228 X3 0.75290 0.00001 0.00000 0.00004 0.00004 0.75294 Y3 -1.63101 -0.00001 0.00000 -0.00013 -0.00013 -1.63114 Z3 2.07285 -0.00003 0.00000 -0.00071 -0.00057 2.07228 X4 -0.92509 -0.00001 0.00000 0.00006 0.00007 -0.92503 Y4 2.00987 0.00001 0.00000 -0.00017 -0.00017 2.00970 Z4 -2.34587 -0.00004 0.00000 -0.00002 0.00013 -2.34574 X5 2.20315 0.00001 0.00000 -0.00018 -0.00018 2.20296 Y5 -0.20378 0.00000 0.00000 0.00003 0.00003 -0.20375 Z5 -2.34587 -0.00004 0.00000 -0.00002 0.00013 -2.34574 X6 -1.27805 -0.00001 0.00000 0.00012 0.00012 -1.27793 Y6 -1.80609 -0.00001 0.00000 0.00014 0.00014 -1.80595 Z6 -2.34587 -0.00004 0.00000 -0.00002 0.00013 -2.34574 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -1.77114 0.00027 0.00000 0.00135 0.00149 -1.76965 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 1.38211 -0.00005 0.00000 -0.00032 -0.00017 1.38193 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001491 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-2.217219D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-148|Freq|RB3LYP|6-31G(d,p)|B1H6N1|MTP16|03- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| NH3BH3 frequency and MOs||0,1|H,-0.946667,0.086508,1.096906|H,0.548251 709,0.776583719,1.096906|H,0.3984154577,-0.863091719,1.096906|H,-0.489 538,1.063578,-1.24138|H,1.1658546502,-0.1078366078,-1.24138|H,-0.67631 64836,-0.9557413922,-1.24138|B,0.0000000556,0.,-0.937246|N,0.000000055 6,0.,0.731379||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246893|RMSD= 6.951e-009|RMSF=5.962e-005|ZeroPoint=0.0700725|Thermal=0.0739182|Dipol e=0.,0.,2.1883349|DipoleDeriv=0.1721171,0.0028904,0.0370501,0.0029028, 0.2035155,-0.0034042,0.0603168,-0.0055463,0.1660409,0.1931593,-0.01504 97,-0.0214703,-0.015037,0.182475,-0.0303794,-0.0349619,-0.0494577,0.16 60519,0.198175,0.0121398,-0.0155741,0.0121556,0.1774626,0.0337853,-0.0 253501,0.055001,0.1660515,-0.1570652,0.1140988,-0.0367662,0.1141096,-0 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 14:40:53 2018.