Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10456. 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 22-May-2019 ****************************************** %chk=H:\2nd Year Comp Inorganic\NH3-BH3\MM_NH3BH3_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------- NH3-BH3 frequency and MOs ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. -1.17098 -1.24176 H -1.0141 0.58549 -1.24176 H 1.0141 0.58549 -1.24176 H 0. 0.95076 1.09679 H -0.82339 -0.47538 1.09679 H 0.82339 -0.47538 1.09679 B 0. 0. -0.9368 N 0. 0. 0.73127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.170983 -1.241755 2 1 0 -1.014101 0.585492 -1.241755 3 1 0 1.014101 0.585492 -1.241755 4 1 0 0.000000 0.950763 1.096792 5 1 0 -0.823385 -0.475381 1.096792 6 1 0 0.823385 -0.475381 1.096792 7 5 0 0.000000 0.000000 -0.936797 8 7 0 0.000000 0.000000 0.731267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028202 0.000000 4 H 3.157627 2.575000 2.575000 0.000000 5 H 2.575000 2.575000 3.157627 1.646769 0.000000 6 H 2.575000 3.157627 2.575000 1.646769 1.646770 7 B 1.210042 1.210042 1.210042 2.244868 2.244868 8 N 2.294345 2.294345 2.294345 1.018606 1.018606 6 7 8 6 H 0.000000 7 B 2.244868 0.000000 8 N 1.018606 1.668064 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 -1.170983 0.000000 -1.241755 2 1 0 0.585492 1.014101 -1.241755 3 1 0 0.585492 -1.014101 -1.241755 4 1 0 0.950763 0.000000 1.096792 5 1 0 -0.475381 0.823385 1.096792 6 1 0 -0.475381 -0.823385 1.096792 7 5 0 0.000000 0.000000 -0.936797 8 7 0 0.000000 0.000000 0.731267 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4683817 17.4992941 17.4992941 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 40.4349584090 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= 8.41D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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=2589679. 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) = -83.2246889318 A.U. after 11 cycles NFock= 11 Conv=0.41D-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=2559269. 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= 7.00D-06 7.32D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.69D-09 3.39D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.74D-12 6.91D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.40D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-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 -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02811 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95654 0.95654 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18091 2.18091 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72445 2.90641 2.90641 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21876 3.40166 3.40166 3.63707 Alpha virt. eigenvalues -- 4.11334 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02018 2 2S 0.00008 0.00507 0.00792 0.00000 -0.01934 3 3PX 0.00001 0.00030 0.00134 0.00000 -0.00045 4 3PY 0.00000 0.00000 0.00000 0.00091 0.00000 5 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 6 2 H 1S 0.00004 -0.00063 0.00783 0.01748 0.01009 7 2S 0.00008 0.00507 0.00792 0.01675 0.00967 8 3PX -0.00001 -0.00015 -0.00067 -0.00059 0.00057 9 3PY -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 10 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 11 3 H 1S 0.00004 -0.00063 0.00783 -0.01748 0.01009 12 2S 0.00008 0.00507 0.00792 -0.01675 0.00967 13 3PX -0.00001 -0.00015 -0.00067 0.00059 0.00057 14 3PY 0.00001 0.00026 0.00116 -0.00011 0.00059 15 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 16 4 H 1S 0.00022 0.00012 0.13830 0.00000 0.27403 17 2S -0.00040 0.00134 0.01201 0.00000 0.15459 18 3PX 0.00008 -0.00013 -0.01846 0.00000 -0.00935 19 3PY 0.00000 0.00000 0.00000 0.01217 0.00000 20 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 21 5 H 1S 0.00022 0.00012 0.13830 0.23732 -0.13701 22 2S -0.00040 0.00134 0.01201 0.13388 -0.07729 23 3PX -0.00004 0.00007 0.00923 0.00932 0.00679 24 3PY 0.00007 -0.00011 -0.01599 -0.00397 0.00932 25 3PZ 0.00003 -0.00023 -0.00528 -0.00567 0.00327 26 6 H 1S 0.00022 0.00012 0.13830 -0.23732 -0.13701 27 2S -0.00040 0.00134 0.01201 -0.13388 -0.07729 28 3PX -0.00004 0.00007 0.00923 -0.00932 0.00679 29 3PY -0.00007 0.00011 0.01599 -0.00397 -0.00932 30 3PZ 0.00003 -0.00023 -0.00528 0.00567 0.00327 31 7 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 32 2S -0.00017 0.05630 0.03784 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.04741 34 2PY 0.00000 0.00000 0.00000 0.04741 0.00000 35 2PZ 0.00021 0.00146 0.04152 0.00000 0.00000 36 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 -0.00181 38 3PY 0.00000 0.00000 0.00000 -0.00181 0.00000 39 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 40 4XX 0.00000 -0.00921 -0.00343 0.00000 -0.00079 41 4YY 0.00000 -0.00921 -0.00343 0.00000 0.00079 42 4ZZ 0.00046 -0.00924 0.01344 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00730 45 4YZ 0.00000 0.00000 0.00000 0.00730 0.00000 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42801 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.49483 49 2PY 0.00000 0.00000 0.00000 0.49483 0.00000 50 2PZ 0.00085 0.00036 0.06394 0.00000 0.00000 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.25310 53 3PY 0.00000 0.00000 0.00000 0.25310 0.00000 54 3PZ -0.00033 -0.00170 0.02086 0.00000 0.00000 55 4XX -0.00828 -0.00020 -0.00880 0.00000 0.01243 56 4YY -0.00828 -0.00020 -0.00880 0.00000 -0.01243 57 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.01435 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.01945 60 4YZ 0.00000 0.00000 0.00000 0.01945 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02811 1 1 H 1S -0.10019 0.13724 0.00000 -0.27187 0.01760 2 2S -0.07595 0.14668 0.00000 -0.31811 -0.10497 3 3PX -0.00732 0.00599 0.00000 -0.00558 0.00167 4 3PY 0.00000 0.00000 0.00542 0.00000 0.00000 5 3PZ -0.00295 -0.00065 0.00000 -0.00495 -0.00460 6 2 H 1S -0.10019 0.13724 0.23544 0.13593 0.01760 7 2S -0.07595 0.14668 0.27549 0.15905 -0.10497 8 3PX 0.00366 -0.00299 -0.00477 0.00267 -0.00083 9 3PY 0.00634 -0.00519 -0.00283 -0.00477 -0.00144 10 3PZ -0.00295 -0.00065 0.00429 0.00248 -0.00460 11 3 H 1S -0.10019 0.13724 -0.23544 0.13593 0.01760 12 2S -0.07595 0.14668 -0.27549 0.15905 -0.10497 13 3PX 0.00366 -0.00299 0.00477 0.00267 -0.00083 14 3PY -0.00634 0.00519 -0.00283 0.00477 0.00144 15 3PZ -0.00295 -0.00065 -0.00429 0.00248 -0.00460 16 4 H 1S 0.06601 0.04112 0.00000 -0.06625 -0.06483 17 2S 0.03295 0.06123 0.00000 -0.06972 -0.84306 18 3PX -0.00612 -0.00294 0.00000 0.00110 -0.01190 19 3PY 0.00000 0.00000 -0.00172 0.00000 0.00000 20 3PZ 0.00819 0.00995 0.00000 -0.00226 -0.00242 21 5 H 1S 0.06601 0.04112 -0.05738 0.03313 -0.06483 22 2S 0.03295 0.06123 -0.06038 0.03486 -0.84306 23 3PX 0.00306 0.00147 -0.00122 -0.00102 0.00595 24 3PY -0.00530 -0.00254 0.00039 -0.00122 -0.01031 25 3PZ 0.00819 0.00995 -0.00196 0.00113 -0.00242 26 6 H 1S 0.06601 0.04112 0.05738 0.03313 -0.06483 27 2S 0.03295 0.06123 0.06038 0.03486 -0.84306 28 3PX 0.00306 0.00147 0.00122 -0.00102 0.00595 29 3PY 0.00530 0.00254 0.00039 0.00122 0.01031 30 3PZ 0.00819 0.00995 0.00196 0.00113 -0.00242 31 7 B 1S 0.16043 -0.09551 0.00000 0.00000 -0.01378 32 2S -0.24181 0.16417 0.00000 0.00000 0.01916 33 2PX 0.00000 0.00000 0.00000 0.37435 0.00000 34 2PY 0.00000 0.00000 0.37435 0.00000 0.00000 35 2PZ -0.07407 -0.23494 0.00000 0.00000 -0.11811 36 3S -0.15365 0.13997 0.00000 0.00000 0.21155 37 3PX 0.00000 0.00000 0.00000 0.15728 0.00000 38 3PY 0.00000 0.00000 0.15728 0.00000 0.00000 39 3PZ -0.01272 -0.04996 0.00000 0.00000 -0.22368 40 4XX 0.00312 0.01772 0.00000 -0.02099 -0.00123 41 4YY 0.00312 0.01772 0.00000 0.02099 -0.00123 42 4ZZ -0.01028 -0.03164 0.00000 0.00000 -0.00569 43 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00596 0.00000 45 4YZ 0.00000 0.00000 -0.00596 0.00000 0.00000 46 8 N 1S 0.01264 0.05033 0.00000 0.00000 -0.13142 47 2S -0.02581 -0.12067 0.00000 0.00000 0.19938 48 2PX 0.00000 0.00000 0.00000 -0.07188 0.00000 49 2PY 0.00000 0.00000 -0.07188 0.00000 0.00000 50 2PZ 0.39115 0.38006 0.00000 0.00000 0.16052 51 3S -0.05278 -0.22894 0.00000 0.00000 1.77328 52 3PX 0.00000 0.00000 0.00000 -0.02332 0.00000 53 3PY 0.00000 0.00000 -0.02332 0.00000 0.00000 54 3PZ 0.24651 0.25603 0.00000 0.00000 0.30132 55 4XX 0.00144 -0.00034 0.00000 -0.00554 -0.04114 56 4YY 0.00144 -0.00034 0.00000 0.00554 -0.04114 57 4ZZ -0.00292 0.01054 0.00000 0.00000 -0.02853 58 4XY 0.00000 0.00000 0.00640 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.01586 0.00000 60 4YZ 0.00000 0.00000 -0.01586 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22063 1 1 H 1S 0.00000 -0.00730 0.04528 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47 2S 0.02709 -0.00263 0.00110 0.00331 0.00084 48 2PX 0.02122 0.00741 0.00022 0.00188 0.00027 49 2PY 0.06366 0.02224 0.00188 0.00079 0.00082 50 2PZ 0.01169 0.00516 0.00042 0.00125 0.00105 51 3S 0.03829 -0.01480 0.00070 0.00210 0.00077 52 3PX 0.01831 0.01023 0.00060 0.00057 0.00009 53 3PY 0.05493 0.03069 0.00057 -0.00007 0.00026 54 3PZ 0.01179 0.00928 0.00014 0.00042 0.00178 55 4XX -0.00135 -0.00097 0.00000 -0.00012 -0.00002 56 4YY 0.00057 0.00092 -0.00009 0.00000 -0.00001 57 4ZZ -0.00032 0.00035 -0.00001 -0.00004 0.00001 58 4XY 0.00182 0.00023 -0.00002 0.00002 0.00002 59 4XZ 0.00068 0.00009 0.00001 0.00006 -0.00001 60 4YZ 0.00204 0.00027 0.00006 0.00003 -0.00002 31 32 33 34 35 31 7 B 1S 2.04321 32 2S 0.00018 0.18005 33 2PX 0.00000 0.00000 0.28477 34 2PY 0.00000 0.00000 0.00000 0.28477 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12482 36 3S -0.02516 0.09821 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07333 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 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 -0.00393 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 0.00050 0.00000 0.00000 0.01636 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 0.00729 0.00000 0.00000 0.04451 51 3S 0.00025 -0.00444 0.00000 0.00000 0.04502 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 -0.00273 0.01608 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 0.08854 37 3PX 0.00000 0.04948 38 3PY 0.00000 0.00000 0.04948 39 3PZ 0.00000 0.00000 0.00000 0.00549 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 -0.00362 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 0.00188 -0.00015 48 2PX 0.00000 -0.00275 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00275 0.00000 0.00000 50 2PZ 0.00207 0.00000 0.00000 0.00657 -0.00049 51 3S -0.02821 0.00000 0.00000 0.00979 -0.00170 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00226 0.00000 0.00000 0.00779 -0.00334 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 0.00052 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00052 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00037 0.00275 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 0.00360 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00061 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00061 50 2PZ -0.00049 0.00744 0.00000 0.00000 0.00000 51 3S -0.00170 0.00847 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 -0.00334 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 2.05991 47 2S -0.02647 0.39926 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 0.60307 51 3S -0.03326 0.33385 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20259 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 -0.00615 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 0.48855 52 3PX 0.00000 0.12921 53 3PY 0.00000 0.00000 0.12921 54 3PZ 0.00000 0.00000 0.00000 0.25351 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 -0.00764 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 0.52246 2 2S 0.58889 3 3PX 0.00363 4 3PY 0.00107 5 3PZ 0.00090 6 2 H 1S 0.52246 7 2S 0.58889 8 3PX 0.00171 9 3PY 0.00299 10 3PZ 0.00090 11 3 H 1S 0.52246 12 2S 0.58889 13 3PX 0.00171 14 3PY 0.00299 15 3PZ 0.00090 16 4 H 1S 0.50803 17 2S 0.16573 18 3PX 0.01324 19 3PY 0.00416 20 3PZ 0.00657 21 5 H 1S 0.50803 22 2S 0.16573 23 3PX 0.00643 24 3PY 0.01097 25 3PZ 0.00657 26 6 H 1S 0.50803 27 2S 0.16573 28 3PX 0.00643 29 3PY 0.01097 30 3PZ 0.00657 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60232 34 2PY 0.60232 35 2PZ 0.31530 36 3S 0.33514 37 3PX 0.25533 38 3PY 0.25533 39 3PZ 0.04272 40 4XX 0.01262 41 4YY 0.01262 42 4ZZ 0.00903 43 4XY 0.00958 44 4XZ 0.00280 45 4YZ 0.00280 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.80878 49 2PY 0.80878 50 2PZ 0.92303 51 3S 0.84749 52 3PX 0.43256 53 3PY 0.43256 54 3PZ 0.57287 55 4XX -0.01099 56 4YY -0.01099 57 4ZZ -0.01309 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 0.766714 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766714 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766714 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418970 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418970 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418970 7 B 0.417343 0.417343 0.417343 -0.017535 -0.017535 -0.017535 8 N -0.027546 -0.027546 -0.027546 0.338484 0.338484 0.338484 7 8 1 H 0.417343 -0.027546 2 H 0.417343 -0.027546 3 H 0.417343 -0.027546 4 H -0.017535 0.338484 5 H -0.017535 0.338484 6 H -0.017535 0.338484 7 B 3.582093 0.182850 8 N 0.182850 6.475919 Mulliken charges: 1 1 H -0.116957 2 H -0.116957 3 H -0.116957 4 H 0.302274 5 H 0.302274 6 H 0.302274 7 B 0.035634 8 N -0.591584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315238 8 N 0.315238 APT charges: 1 1 H -0.235384 2 H -0.235385 3 H -0.235385 4 H 0.180593 5 H 0.180593 6 H 0.180593 7 B 0.527712 8 N -0.363333 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178442 8 N 0.178446 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5651 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3555 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5918 YYY= 0.0000 ZZZ= 18.3935 XYY= -1.5918 XXY= 0.0000 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2963 YYYY= -34.2963 ZZZZ= -106.7230 XXXY= 0.0000 XXXZ= 0.7843 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5234 YYZZ= -23.5234 XXYZ= 0.0000 YYXZ= -0.7843 ZZXY= 0.0000 N-N= 4.043495840902D+01 E-N=-2.729564781921D+02 KE= 8.236637466663D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413432 21.956809 2 O -6.674654 10.799453 3 O -0.947388 1.854137 4 O -0.547840 1.347936 5 O -0.547840 1.347936 6 O -0.503766 1.216542 7 O -0.346819 1.213968 8 O -0.266990 0.723204 9 O -0.266990 0.723204 10 V 0.028115 1.063505 11 V 0.105802 1.056161 12 V 0.105802 1.056161 13 V 0.185677 1.078841 14 V 0.220633 0.666551 15 V 0.220633 0.666551 16 V 0.249556 1.207394 17 V 0.455003 1.389710 18 V 0.455003 1.389709 19 V 0.478553 1.641496 20 V 0.652941 1.724203 21 V 0.652941 1.724203 22 V 0.668618 2.060981 23 V 0.788711 2.228181 24 V 0.801331 2.818009 25 V 0.801331 2.818009 26 V 0.887372 2.302793 27 V 0.956545 2.076312 28 V 0.956545 2.076312 29 V 0.999419 2.325145 30 V 1.184979 2.115825 31 V 1.184979 2.115825 32 V 1.441474 2.589153 33 V 1.549009 2.505687 34 V 1.549009 2.505687 35 V 1.660681 2.851511 36 V 1.760703 2.729965 37 V 1.760703 2.729965 38 V 2.005148 2.906539 39 V 2.086578 2.772312 40 V 2.180913 3.442010 41 V 2.180913 3.442010 42 V 2.270286 3.109384 43 V 2.270286 3.109384 44 V 2.294350 3.614714 45 V 2.443094 3.301695 46 V 2.443094 3.301695 47 V 2.447993 3.174364 48 V 2.691519 3.490051 49 V 2.691519 3.490051 50 V 2.724455 3.721880 51 V 2.906414 3.974052 52 V 2.906415 3.974052 53 V 3.040187 4.391618 54 V 3.163382 5.630158 55 V 3.218764 4.592791 56 V 3.218764 4.592792 57 V 3.401664 5.212705 58 V 3.401664 5.212705 59 V 3.637072 7.738854 60 V 4.113345 9.217328 Total kinetic energy from orbitals= 8.236637466663D+01 Exact polarizability: 24.110 0.000 24.110 0.000 0.000 22.953 Approx polarizability: 31.244 0.000 31.244 0.000 0.000 26.342 ******************************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: NH3-BH3 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) 1.05827 0.04387 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00029 2.90374 4 H 1 py Ryd( 2p) 0.00001 2.33161 5 H 1 pz Ryd( 2p) 0.00008 2.33620 6 H 2 S Val( 1S) 1.05827 0.04387 7 H 2 S Ryd( 2S) 0.00014 0.80212 8 H 2 px Ryd( 2p) 0.00008 2.47464 9 H 2 py Ryd( 2p) 0.00022 2.76071 10 H 2 pz Ryd( 2p) 0.00008 2.33620 11 H 3 S Val( 1S) 1.05827 0.04387 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00008 2.47464 14 H 3 py Ryd( 2p) 0.00022 2.76071 15 H 3 pz Ryd( 2p) 0.00008 2.33620 16 H 4 S Val( 1S) 0.56150 0.09976 17 H 4 S Ryd( 2S) 0.00110 0.55199 18 H 4 px Ryd( 2p) 0.00056 2.91464 19 H 4 py Ryd( 2p) 0.00022 2.29792 20 H 4 pz Ryd( 2p) 0.00031 2.37498 21 H 5 S Val( 1S) 0.56150 0.09976 22 H 5 S Ryd( 2S) 0.00110 0.55199 23 H 5 px Ryd( 2p) 0.00031 2.45210 24 H 5 py Ryd( 2p) 0.00048 2.76046 25 H 5 pz Ryd( 2p) 0.00031 2.37498 26 H 6 S Val( 1S) 0.56150 0.09976 27 H 6 S Ryd( 2S) 0.00110 0.55199 28 H 6 px Ryd( 2p) 0.00031 2.45210 29 H 6 py Ryd( 2p) 0.00048 2.76046 30 H 6 pz Ryd( 2p) 0.00031 2.37498 31 B 7 S Cor( 1S) 1.99948 -6.58903 32 B 7 S Val( 2S) 0.85099 0.04279 33 B 7 S Ryd( 3S) 0.00019 0.80498 34 B 7 S Ryd( 4S) 0.00001 3.57322 35 B 7 px Val( 2p) 0.95392 0.11550 36 B 7 px Ryd( 3p) 0.00097 0.44952 37 B 7 py Val( 2p) 0.95392 0.11550 38 B 7 py Ryd( 3p) 0.00097 0.44952 39 B 7 pz Val( 2p) 0.40526 0.09575 40 B 7 pz Ryd( 3p) 0.00133 0.48330 41 B 7 dxy Ryd( 3d) 0.00093 1.98433 42 B 7 dxz Ryd( 3d) 0.00008 1.70340 43 B 7 dyz Ryd( 3d) 0.00008 1.70340 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98433 45 B 7 dz2 Ryd( 3d) 0.00143 1.93877 46 N 8 S Cor( 1S) 1.99973 -14.26088 47 N 8 S Val( 2S) 1.43848 -0.67187 48 N 8 S Ryd( 3S) 0.00104 1.39021 49 N 8 S Ryd( 4S) 0.00000 3.83675 50 N 8 px Val( 2p) 1.44429 -0.27996 51 N 8 px Ryd( 3p) 0.00046 0.76248 52 N 8 py Val( 2p) 1.44429 -0.27996 53 N 8 py Ryd( 3p) 0.00046 0.76248 54 N 8 pz Val( 2p) 1.62711 -0.30118 55 N 8 pz Ryd( 3p) 0.00337 0.79995 56 N 8 dxy Ryd( 3d) 0.00029 2.38733 57 N 8 dxz Ryd( 3d) 0.00111 2.16249 58 N 8 dyz Ryd( 3d) 0.00111 2.16249 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38733 60 N 8 dz2 Ryd( 3d) 0.00004 2.30072 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05878 0.00000 1.05827 0.00052 1.05878 H 2 -0.05878 0.00000 1.05827 0.00052 1.05878 H 3 -0.05878 0.00000 1.05827 0.00052 1.05878 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 0.43631 0.00000 0.56150 0.00219 0.56369 B 7 -0.17049 1.99948 3.16409 0.00692 5.17049 N 8 -0.96209 1.99973 5.95417 0.00819 7.96209 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) 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 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99085) BD ( 1) H 1 - B 7 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0162 0.0000 0.0080 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.8161 0.0070 0.0000 0.0000 -0.2260 -0.0155 0.0000 0.0040 0.0000 0.0253 -0.0157 2. (1.99085) BD ( 1) H 2 - B 7 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 -0.0140 0.0080 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.4080 -0.0035 0.7067 -0.0060 -0.2260 -0.0155 0.0219 -0.0020 -0.0035 -0.0127 -0.0157 3. (1.99085) BD ( 1) H 3 - B 7 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 0.0140 0.0080 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.4080 -0.0035 -0.7067 0.0060 -0.2260 -0.0155 -0.0219 -0.0020 0.0035 -0.0127 -0.0157 4. (1.99648) BD ( 1) H 4 - N 8 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0312 0.0000 -0.0049 ( 72.14%) 0.8494* N 8 s( 21.53%)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 0.3435 0.0045 0.0000 0.0199 0.0000 0.0114 -0.0021 5. (1.99648) BD ( 1) H 5 - N 8 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 -0.0270 -0.0049 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 0.7067 0.0126 0.3435 0.0045 -0.0098 -0.0099 0.0172 -0.0057 -0.0021 6. (1.99648) BD ( 1) H 6 - N 8 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 0.0270 -0.0049 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 -0.7067 -0.0126 0.3435 0.0045 0.0098 -0.0099 -0.0172 -0.0057 -0.0021 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4256* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 81.89%) 0.9049* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0434 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. (0.00014) RY*( 1) H 1 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0343 0.0000 0.1384 11. (0.00001) RY*( 2) H 1 s( 0.14%)p99.99( 99.86%) 12. (0.00001) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 13. (0.00001) RY*( 4) H 1 s( 1.92%)p50.96( 98.08%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0172 0.0297 0.1384 15. (0.00001) RY*( 2) H 2 s( 0.04%)p99.99( 99.96%) 16. (0.00001) RY*( 3) H 2 s( 0.11%)p99.99( 99.89%) 17. (0.00001) RY*( 4) H 2 s( 1.92%)p50.96( 98.08%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0172 -0.0297 0.1384 19. (0.00001) RY*( 2) H 3 s( 0.04%)p99.99( 99.96%) 20. (0.00001) RY*( 3) H 3 s( 0.11%)p99.99( 99.89%) 21. (0.00001) RY*( 4) H 3 s( 1.92%)p50.96( 98.08%) 22. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0415 0.0000 0.2941 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 24. (0.00021) RY*( 3) H 4 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.1385 0.0000 -0.9448 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0207 -0.0359 0.2941 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 0.5000 0.0000 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.0692 0.1199 -0.9448 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0207 0.0359 0.2941 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 -0.5000 0.0000 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.0692 -0.1199 -0.9448 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 0.0000 0.2436 0.0000 0.1269 0.0000 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 -0.1269 0.0000 0.2436 0.0000 0.0000 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.80( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1224 0.0000 0.0000 0.0000 0.0000 -0.0470 0.9660 0.0000 0.0000 0.0000 0.0000 0.2149 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.81%)d54.31( 98.19%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 5.84%)d16.13( 94.16%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.61%)d61.16( 98.39%) 43. (0.00000) RY*(10) B 7 s( 0.75%)p 6.79( 5.07%)d99.99( 94.18%) 44. (0.00048) RY*( 1) N 8 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 0.0000 0.0000 0.0000 0.0000 0.0350 0.6133 0.0000 0.0000 0.0000 0.0000 -0.1535 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0561 0.0000 0.0000 0.0000 0.0000 0.0000 0.9734 0.0000 0.2205 0.0000 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0561 0.0000 0.0000 -0.2205 0.0000 0.9734 0.0000 0.0000 47. (0.00003) RY*( 4) N 8 s( 38.62%)p 1.59( 61.31%)d 0.00( 0.06%) 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( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.31( 0.57%)d52.75( 97.58%) 54. (0.00206) BD*( 1) H 1 - B 7 ( 46.87%) 0.6846* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0162 0.0000 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.8161 -0.0070 0.0000 0.0000 0.2260 0.0155 0.0000 -0.0040 0.0000 -0.0253 0.0157 55. (0.00206) BD*( 1) H 2 - B 7 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0081 0.0140 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.4080 0.0035 -0.7067 0.0060 0.2260 0.0155 -0.0219 0.0020 0.0035 0.0127 0.0157 56. (0.00206) BD*( 1) H 3 - B 7 ( 46.87%) 0.6846* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0081 -0.0140 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.4080 0.0035 0.7067 -0.0060 0.2260 0.0155 0.0219 0.0020 -0.0035 0.0127 0.0157 57. (0.00812) BD*( 1) H 4 - N 8 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0312 0.0000 -0.0049 ( 27.86%) -0.5278* N 8 s( 21.53%)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 0.3435 0.0045 0.0000 0.0199 0.0000 0.0114 -0.0021 58. (0.00812) BD*( 1) H 5 - N 8 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 -0.0270 -0.0049 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 0.7067 0.0126 0.3435 0.0045 -0.0098 -0.0099 0.0172 -0.0057 -0.0021 59. (0.00812) BD*( 1) H 6 - N 8 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 0.0270 -0.0049 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 -0.7067 -0.0126 0.3435 0.0045 0.0098 -0.0099 -0.0172 -0.0057 -0.0021 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.89%) 0.9049* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 18.11%) -0.4256* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0434 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 - B 7 75.4 0.0 -- -- -- 106.6 180.0 2.0 2. BD ( 1) H 2 - B 7 75.4 240.0 -- -- -- 106.6 60.0 2.0 3. BD ( 1) H 3 - B 7 75.4 120.0 -- -- -- 106.6 300.0 2.0 4. BD ( 1) H 4 - N 8 111.0 180.0 -- -- -- 67.3 0.0 1.7 5. BD ( 1) H 5 - N 8 111.0 300.0 -- -- -- 67.3 120.0 1.7 6. BD ( 1) H 6 - N 8 111.0 60.0 -- -- -- 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) H 1 - B 7 / 57. BD*( 1) H 4 - N 8 2.15 0.76 0.036 1. BD ( 1) H 1 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 7 / 59. BD*( 1) H 6 - N 8 2.15 0.76 0.036 2. BD ( 1) H 2 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 7 / 58. BD*( 1) H 5 - N 8 2.15 0.76 0.036 3. BD ( 1) H 3 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 8 / 34. RY*( 1) B 7 0.52 1.22 0.023 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.47 1.02 0.035 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 0.92 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 - B 7 1.99085 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99085 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99085 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99648 -0.67477 60(g),34(v) 5. BD ( 1) H 5 - N 8 1.99648 -0.67477 60(g) 6. BD ( 1) H 6 - N 8 1.99648 -0.67477 60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59796 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58909 60(g) 9. CR ( 1) N 8 1.99973 -14.26075 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83238 11. RY*( 2) H 1 0.00001 2.90612 12. RY*( 3) H 1 0.00001 2.33161 13. RY*( 4) H 1 0.00001 2.30138 14. RY*( 1) H 2 0.00014 0.83238 15. RY*( 2) H 2 0.00001 2.47507 16. RY*( 3) H 2 0.00001 2.76265 17. RY*( 4) H 2 0.00001 2.30138 18. RY*( 1) H 3 0.00014 0.83238 19. RY*( 2) H 3 0.00001 2.47507 20. RY*( 3) H 3 0.00001 2.76265 21. RY*( 4) H 3 0.00001 2.30138 22. RY*( 1) H 4 0.00119 0.72001 23. RY*( 2) H 4 0.00022 2.29792 24. RY*( 3) H 4 0.00021 2.15135 25. RY*( 4) H 4 0.00001 2.96011 26. RY*( 1) H 5 0.00119 0.72001 27. RY*( 2) H 5 0.00022 2.29792 28. RY*( 3) H 5 0.00021 2.15135 29. RY*( 4) H 5 0.00001 2.96011 30. RY*( 1) H 6 0.00119 0.72001 31. RY*( 2) H 6 0.00022 2.29792 32. RY*( 3) H 6 0.00021 2.15135 33. RY*( 4) H 6 0.00001 2.96011 34. RY*( 1) B 7 0.00100 0.54823 35. RY*( 2) B 7 0.00100 0.54823 36. RY*( 3) B 7 0.00067 0.60728 37. RY*( 4) B 7 0.00002 0.82440 38. RY*( 5) B 7 0.00000 3.51455 39. RY*( 6) B 7 0.00000 1.95199 40. RY*( 7) B 7 0.00000 1.63811 41. RY*( 8) B 7 0.00000 1.63080 42. RY*( 9) B 7 0.00000 1.94468 43. RY*( 10) B 7 0.00000 1.83579 44. RY*( 1) N 8 0.00048 1.25773 45. RY*( 2) N 8 0.00032 2.28890 46. RY*( 3) N 8 0.00032 2.28890 47. RY*( 4) N 8 0.00003 0.95479 48. RY*( 5) N 8 0.00000 3.82323 49. RY*( 6) N 8 0.00000 2.25286 50. RY*( 7) N 8 0.00000 0.76438 51. RY*( 8) N 8 0.00000 0.76438 52. RY*( 9) N 8 0.00000 2.25286 53. RY*( 10) N 8 0.00000 2.29890 54. BD*( 1) H 1 - B 7 0.00206 0.48687 55. BD*( 1) H 2 - B 7 0.00206 0.48687 56. BD*( 1) H 3 - B 7 0.00206 0.48687 57. BD*( 1) H 4 - N 8 0.00812 0.41799 58. BD*( 1) H 5 - N 8 0.00812 0.41799 59. BD*( 1) H 6 - N 8 0.00812 0.41799 60. BD*( 1) B 7 - N 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- 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 --- -0.0249 -0.0032 -0.0005 17.1466 17.1490 37.2133 Low frequencies --- 265.8038 632.2133 639.3565 Diagonal vibrational polarizability: 2.5467621 2.5467589 5.0258906 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 -- 265.8038 632.2133 639.3565 Red. masses -- 1.0078 5.0013 1.0452 Frc consts -- 0.0420 1.1778 0.2517 IR Inten -- 0.0000 14.0329 3.5493 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.36 0.00 0.03 0.00 0.29 0.00 -0.15 0.00 2 1 -0.32 0.18 0.00 -0.02 -0.03 0.29 0.02 -0.12 -0.40 3 1 0.32 0.18 0.00 -0.02 0.03 0.29 -0.02 -0.12 0.40 4 1 0.00 -0.45 0.00 0.00 0.00 -0.36 0.00 -0.21 0.00 5 1 0.39 0.22 0.00 0.00 0.00 -0.36 -0.02 -0.18 0.51 6 1 -0.39 0.22 0.00 0.00 0.00 -0.36 0.02 -0.18 -0.51 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.00 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 0.05 0.00 4 5 6 E E E Frequencies -- 639.3568 1069.3508 1069.3509 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8991 0.8991 IR Inten -- 3.5500 40.5048 40.5040 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.00 0.46 0.00 -0.17 0.00 -0.04 0.00 0.63 2 1 -0.14 0.02 -0.23 0.06 -0.07 -0.55 -0.14 0.06 -0.31 3 1 -0.14 -0.02 -0.23 -0.06 -0.07 0.55 -0.14 -0.06 -0.31 4 1 -0.17 0.00 0.59 0.00 0.13 0.00 0.07 0.00 -0.45 5 1 -0.20 -0.02 -0.29 0.03 0.08 -0.39 0.11 0.03 0.22 6 1 -0.20 0.02 -0.29 -0.03 0.08 0.39 0.11 -0.03 0.22 7 5 0.03 0.00 0.00 0.00 0.14 0.00 0.14 0.00 0.00 8 7 0.05 0.00 0.00 0.00 -0.11 0.00 -0.11 0.00 0.00 7 8 9 A E E Frequencies -- 1196.4664 1203.7734 1203.7734 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9058 IR Inten -- 109.0484 3.4981 3.4983 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.00 0.55 0.00 0.75 0.00 -0.13 0.00 0.28 2 1 0.09 0.15 0.55 -0.38 0.09 -0.24 0.53 -0.38 -0.14 3 1 0.09 -0.15 0.55 0.38 0.09 0.24 0.53 0.38 -0.14 4 1 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 0.01 0.01 7 5 0.00 0.00 -0.11 0.00 -0.07 0.00 -0.07 0.00 0.00 8 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 10 11 12 A E E Frequencies -- 1329.3224 1676.2198 1676.2198 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2277 1.7474 1.7474 IR Inten -- 113.5365 27.5516 27.5520 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 2 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.01 3 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 -0.01 4 1 -0.21 0.00 0.53 -0.15 0.00 0.29 0.00 0.75 0.00 5 1 0.11 -0.18 0.53 0.52 0.39 -0.14 0.39 0.08 0.25 6 1 0.11 0.18 0.53 0.52 -0.39 -0.14 -0.39 0.08 -0.25 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 0.00 0.00 0.00 -0.06 0.00 13 14 15 A E E Frequencies -- 2470.3356 2530.2786 2530.2790 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2158 IR Inten -- 67.2114 231.3298 231.3239 Atom AN X Y Z X Y Z X Y Z 1 1 0.56 0.00 0.15 0.00 -0.02 0.00 0.78 0.00 0.21 2 1 -0.28 -0.48 0.15 0.35 0.58 -0.19 0.18 0.35 -0.11 3 1 -0.28 0.48 0.15 -0.35 0.58 0.19 0.18 -0.35 -0.11 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 7 5 0.00 0.00 -0.04 0.00 -0.10 0.00 -0.10 0.00 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 -- 3462.6376 3579.5848 3579.5848 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2447 8.2447 IR Inten -- 2.5092 27.9234 27.9239 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 1 0.55 0.00 0.18 0.76 0.00 0.28 0.00 -0.02 0.00 5 1 -0.27 0.47 0.18 0.18 -0.34 -0.14 -0.34 0.57 0.25 6 1 -0.27 -0.47 0.18 0.18 0.34 -0.14 0.34 0.57 -0.25 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 -0.08 0.00 0.00 0.00 -0.08 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 -- 24.56487 103.13223 103.13223 X 0.00000 -0.22186 0.97508 Y 0.00000 0.97508 0.22186 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52592 0.83983 0.83983 Rotational constants (GHZ): 73.46838 17.49929 17.49929 Zero-point vibrational energy 183949.2 (Joules/Mol) 43.96492 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.43 909.61 919.89 919.89 1538.56 (Kelvin) 1538.56 1721.45 1731.96 1731.96 1912.60 2411.70 2411.70 3554.26 3640.50 3640.50 4981.96 5150.22 5150.22 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074847 Thermal correction to Gibbs Free Energy= 0.047603 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149842 Sum of electronic and thermal Free Energies= -83.177086 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.007 57.341 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.597 6.045 3.095 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.127125D-21 -21.895769 -50.416872 Total V=0 0.214141D+11 10.330701 23.787318 Vib (Bot) 0.968747D-32 -32.013789 -73.714474 Vib (Bot) 1 0.728629D+00 -0.137494 -0.316591 Vib (V=0) 0.163185D+01 0.212681 0.489715 Vib (V=0) 1 0.138369D+01 0.141037 0.324751 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192875D+04 3.285277 7.564629 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000148 0.000115181 0.000040744 2 1 0.000099673 -0.000057715 0.000040738 3 1 -0.000099821 -0.000057457 0.000040738 4 1 0.000000041 -0.000100538 -0.000051990 5 1 0.000087044 0.000050302 -0.000051985 6 1 -0.000087085 0.000050231 -0.000051985 7 5 0.000000000 -0.000000004 -0.000022921 8 7 0.000000000 0.000000000 0.000056662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115181 RMS 0.000060188 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 --- 0.00269 0.01760 0.01760 0.04247 0.05834 Eigenvalues --- 0.05834 0.08908 0.08908 0.12357 0.14023 Eigenvalues --- 0.14023 0.19805 0.30421 0.50806 0.50806 Eigenvalues --- 0.61172 0.94707 0.94707 Angle between quadratic step and forces= 45.59 degrees. ClnCor: largest displacement from symmetrization is 9.96D-08 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. TrRot= 0.000000 0.000000 0.000005 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 0.00003 0.00003 0.00003 Y1 -2.21284 0.00012 0.00000 0.00050 0.00050 -2.21234 Z1 -2.34658 0.00004 0.00000 0.00052 0.00052 -2.34605 X2 -1.91637 0.00010 0.00000 0.00042 0.00042 -1.91596 Y2 1.10642 -0.00006 0.00000 -0.00027 -0.00027 1.10614 Z2 -2.34658 0.00004 0.00000 0.00052 0.00052 -2.34605 X3 1.91637 -0.00010 0.00000 -0.00045 -0.00045 1.91593 Y3 1.10642 -0.00006 0.00000 -0.00022 -0.00022 1.10620 Z3 -2.34658 0.00004 0.00000 0.00052 0.00052 -2.34605 X4 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 Y4 1.79668 -0.00010 0.00000 -0.00016 -0.00016 1.79652 Z4 2.07264 -0.00005 0.00000 -0.00057 -0.00057 2.07207 X5 -1.55597 0.00009 0.00000 0.00012 0.00012 -1.55585 Y5 -0.89834 0.00005 0.00000 0.00011 0.00011 -0.89823 Z5 2.07264 -0.00005 0.00000 -0.00057 -0.00057 2.07207 X6 1.55597 -0.00009 0.00000 -0.00016 -0.00016 1.55581 Y6 -0.89834 0.00005 0.00000 0.00005 0.00005 -0.89829 Z6 2.07264 -0.00005 0.00000 -0.00057 -0.00057 2.07207 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 -1.77029 -0.00002 0.00000 0.00040 0.00041 -1.76988 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 1.38189 0.00006 0.00000 -0.00028 -0.00027 1.38162 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000569 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.745399D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-029|Freq|RB3LYP|6-31G(d,p)|B1H6N1|MM151 7|22-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity integral=grid=ultrafine||NH3-BH3 frequency and MOs||0,1|H,0.,-1.17 0983,-1.241755|H,-1.0141011216,0.5854916667,-1.241755|H,1.0141011216,0 .5854916667,-1.241755|H,0.,0.950763,1.096792|H,-0.8233848148,-0.475381 3333,1.096792|H,0.8233848148,-0.4753813333,1.096792|B,0.,0.0000001111, -0.936797|N,0.,0.0000001111,0.731267||Version=EM64W-G09RevD.01|State=1 -A|HF=-83.2246889|RMSD=4.107e-009|RMSF=6.019e-005|ZeroPoint=0.0700626| Thermal=0.073903|Dipole=0.,0.,2.1894942|DipoleDeriv=-0.1045612,0.00000 06,-0.0000009,0.0000004,-0.4051388,-0.0880197,-0.0000016,0.0138486,-0. 1964514,-0.33,0.1301531,-0.0762259,0.1301543,-0.1797064,0.0440109,0.01 19967,-0.0069232,-0.1964501,-0.3299991,-0.1301534,0.0762268,-0.1301551 ,-0.1797073,0.0440093,-0.0119951,-0.0069259,-0.1964501,0.2038119,-0.00 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004074,0.00009982,0.00005746,-0.00004074,-0.00000004,0.00010054,0.0000 5199,-0.00008704,-0.00005030,0.00005199,0.00008708,-0.00005023,0.00005 199,0.,0.,0.00002292,0.,0.,-0.00005666|||@ THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 18:56:34 2019.