Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1648. 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=\\icnas3.cc.ic.ac.uk\mmo116\2nd Year\Labs\Computational\2ndyearlab\MOS_nh3b h3_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 analysis ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00123 H -1.09679 -0.47645 -0.82277 H -1.0968 -0.47432 0.824 H 1.24175 -1.17099 0.00152 H 1.24175 0.58418 -1.01486 H 1.24175 0.58681 1.01334 N -0.73127 0. 0. B 0.9368 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096802 0.950757 -0.001228 2 1 0 -1.096793 -0.476445 -0.822767 3 1 0 -1.096795 -0.474317 0.823995 4 1 0 1.241745 -1.170986 0.001520 5 1 0 1.241752 0.584175 -1.014861 6 1 0 1.241753 0.586807 1.013341 7 7 0 -0.731267 0.000001 0.000000 8 5 0 0.936801 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157626 2.574994 2.574992 0.000000 5 H 2.575009 2.574997 3.157625 2.028206 0.000000 6 H 2.575005 3.157625 2.575003 2.028206 2.028204 7 N 1.018604 1.018605 1.018605 2.294339 2.294342 8 B 2.244879 2.244872 2.244874 1.210043 1.210040 6 7 8 6 H 0.000000 7 N 2.294343 0.000000 8 B 1.210040 1.668068 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 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 -0.020135 -0.971702 -1.078102 2 1 0 -0.813759 0.470942 -1.105852 3 1 0 0.832650 0.436779 -1.105813 4 1 0 0.024766 1.194661 1.218734 5 1 0 -1.025561 -0.540063 1.252880 6 1 0 1.002206 -0.582150 1.252932 7 7 0 -0.000277 -0.014221 -0.731128 8 5 0 0.000355 0.018217 0.936624 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684697 17.4992529 17.4992490 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 40.4349525190 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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=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. Keep R1 ints in memory in canonical form, NReq=2587155. 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) = -83.2246907606 A.U. after 11 cycles NFock= 11 Conv=0.68D-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=2557731. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.94D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.29D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.17D-06. 6 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 126 with 27 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24956 0.45500 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 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 -- 2.18092 2.18092 2.27028 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40167 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 0.00022 0.00012 0.13830 -0.26920 -0.05123 2 2S -0.00040 0.00134 0.01201 -0.15186 -0.02890 3 3PX 0.00000 0.00000 0.00038 -0.00247 0.01192 4 3PY -0.00008 0.00014 0.01856 -0.00926 -0.00202 5 3PZ -0.00003 0.00022 0.00492 -0.00625 -0.00119 6 2 H 1S 0.00022 0.00012 0.13830 0.17897 -0.20751 7 2S -0.00040 0.00134 0.01201 0.10096 -0.11707 8 3PX -0.00007 0.00011 0.01580 0.01000 -0.00194 9 3PY 0.00004 -0.00006 -0.00946 0.00480 0.01037 10 3PZ -0.00003 0.00023 0.00546 0.00418 -0.00516 11 3 H 1S 0.00022 0.00012 0.13830 0.09023 0.25875 12 2S -0.00040 0.00134 0.01201 0.05090 0.14597 13 3PX 0.00007 -0.00012 -0.01617 -0.00824 -0.00581 14 3PY 0.00004 -0.00006 -0.00879 0.00863 -0.00765 15 3PZ -0.00003 0.00023 0.00546 0.00199 0.00633 16 4 H 1S 0.00004 -0.00063 0.00783 0.01983 0.00377 17 2S 0.00008 0.00507 0.00792 0.01901 0.00362 18 3PX 0.00000 -0.00001 -0.00003 -0.00018 0.00089 19 3PY -0.00001 -0.00030 -0.00136 -0.00045 -0.00010 20 3PZ 0.00002 -0.00009 -0.00081 -0.00057 -0.00011 21 5 H 1S 0.00004 -0.00063 0.00783 -0.00664 -0.01906 22 2S 0.00008 0.00507 0.00792 -0.00637 -0.01827 23 3PX 0.00001 0.00026 0.00117 -0.00054 -0.00022 24 3PY 0.00001 0.00014 0.00063 0.00069 -0.00045 25 3PZ 0.00002 -0.00010 -0.00085 0.00018 0.00057 26 6 H 1S 0.00004 -0.00063 0.00783 -0.01318 0.01529 27 2S 0.00008 0.00507 0.00792 -0.01263 0.01465 28 3PX -0.00001 -0.00025 -0.00115 0.00061 0.00002 29 3PY 0.00001 0.00015 0.00068 0.00045 0.00067 30 3PZ 0.00002 -0.00010 -0.00085 0.00038 -0.00046 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.00002 -0.08241 0.48792 34 2PY -0.00002 -0.00001 -0.00124 0.48783 0.08240 35 2PZ -0.00085 -0.00036 -0.06393 -0.00945 -0.00179 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00001 -0.04215 0.24957 38 3PY 0.00001 0.00003 -0.00040 0.24952 0.04215 39 3PZ 0.00033 0.00170 -0.02085 -0.00483 -0.00091 40 4XX -0.00828 -0.00020 -0.00880 0.01210 0.00282 41 4YY -0.00828 -0.00020 -0.00880 -0.01274 -0.00294 42 4ZZ -0.00847 -0.00058 -0.00782 0.00064 0.00012 43 4XY 0.00000 0.00000 0.00000 -0.00321 0.01360 44 4XZ 0.00000 0.00000 0.00000 0.00330 -0.01945 45 4YZ 0.00000 -0.00001 0.00002 -0.01889 -0.00318 46 8 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 47 2S -0.00017 0.05630 0.03784 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00002 -0.00790 0.04675 49 2PY 0.00000 -0.00003 -0.00081 0.04674 0.00790 50 2PZ -0.00021 -0.00146 -0.04151 -0.00091 -0.00017 51 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00030 -0.00178 53 3PY 0.00000 0.00003 0.00018 -0.00178 -0.00030 54 3PZ 0.00024 0.00134 0.00934 0.00003 0.00001 55 4XX 0.00000 -0.00921 -0.00343 -0.00077 -0.00018 56 4YY 0.00000 -0.00921 -0.00342 0.00052 0.00014 57 4ZZ 0.00046 -0.00924 0.01343 0.00024 0.00005 58 4XY 0.00000 0.00000 0.00000 0.00023 -0.00102 59 4XZ 0.00000 0.00000 0.00001 0.00121 -0.00718 60 4YZ 0.00001 0.00000 0.00038 -0.00721 -0.00122 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S -0.06601 -0.04112 0.06226 0.02266 -0.06482 2 2S -0.03295 -0.06123 0.06552 0.02385 -0.84306 3 3PX -0.00012 -0.00006 0.00061 -0.00161 0.00025 4 3PY -0.00596 -0.00274 0.00098 0.00039 0.01195 5 3PZ 0.00831 0.01001 -0.00214 -0.00078 0.00218 6 2 H 1S -0.06601 -0.04112 -0.05075 0.04259 -0.06482 7 2S -0.03296 -0.06123 -0.05341 0.04481 -0.84307 8 3PX -0.00524 -0.00251 -0.00129 -0.00008 0.01018 9 3PY 0.00333 0.00171 -0.00048 -0.00152 -0.00612 10 3PZ 0.00813 0.00992 0.00174 -0.00142 0.00253 11 3 H 1S -0.06601 -0.04112 -0.01151 -0.06524 -0.06482 12 2S -0.03296 -0.06123 -0.01211 -0.06866 -0.84307 13 3PX 0.00537 0.00258 0.00098 0.00080 -0.01043 14 3PY 0.00311 0.00161 -0.00139 0.00083 -0.00569 15 3PZ 0.00813 0.00992 0.00042 0.00221 0.00253 16 4 H 1S 0.10019 -0.13724 0.25547 0.09298 0.01760 17 2S 0.07595 -0.14668 0.29893 0.10880 -0.10497 18 3PX -0.00015 0.00012 -0.00196 0.00505 -0.00003 19 3PY -0.00737 0.00597 -0.00530 -0.00205 -0.00158 20 3PZ -0.00281 -0.00077 -0.00455 -0.00166 0.00463 21 5 H 1S 0.10019 -0.13725 -0.04721 -0.26774 0.01760 22 2S 0.07595 -0.14668 -0.05524 -0.31328 -0.10497 23 3PX 0.00641 -0.00525 -0.00342 -0.00436 0.00146 24 3PY 0.00347 -0.00290 0.00423 -0.00338 0.00089 25 3PZ -0.00302 -0.00059 0.00078 0.00494 0.00458 26 6 H 1S 0.10019 -0.13725 -0.20826 0.17475 0.01760 27 2S 0.07595 -0.14668 -0.24368 0.20448 -0.10497 28 3PX -0.00626 0.00512 0.00547 -0.00092 -0.00142 29 3PY 0.00373 -0.00311 0.00084 0.00535 0.00095 30 3PZ -0.00303 -0.00059 0.00377 -0.00329 0.00458 31 7 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 32 2S 0.02581 0.12067 0.00000 0.00000 0.19938 33 2PX 0.00015 0.00014 0.02318 -0.06804 -0.00006 34 2PY 0.00760 0.00739 -0.06803 -0.02317 -0.00312 35 2PZ 0.39107 0.37999 0.00131 0.00048 -0.16049 36 3S 0.05279 0.22895 0.00000 0.00000 1.77328 37 3PX 0.00009 0.00010 0.00752 -0.02208 -0.00011 38 3PY 0.00479 0.00498 -0.02207 -0.00752 -0.00585 39 3PZ 0.24647 0.25598 0.00043 0.00015 -0.30128 40 4XX -0.00144 0.00033 -0.00513 -0.00210 -0.04114 41 4YY -0.00143 0.00033 0.00563 0.00228 -0.04113 42 4ZZ 0.00291 -0.01054 -0.00050 -0.00018 -0.02854 43 4XY 0.00000 0.00000 0.00234 -0.00562 0.00000 44 4XZ 0.00000 0.00000 -0.00516 0.01513 0.00001 45 4YZ 0.00010 -0.00024 0.01489 0.00507 0.00028 46 8 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 47 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 48 2PX -0.00003 -0.00009 -0.12071 0.35436 0.00004 49 2PY -0.00144 -0.00457 0.35429 0.12068 0.00230 50 2PZ -0.07406 -0.23489 -0.00684 -0.00248 0.11809 51 3S 0.15365 -0.13997 -0.00001 0.00000 0.21157 52 3PX -0.00001 -0.00002 -0.05071 0.14887 0.00009 53 3PY -0.00025 -0.00097 0.14885 0.05070 0.00435 54 3PZ -0.01271 -0.04996 -0.00288 -0.00104 0.22362 55 4XX -0.00312 -0.01772 -0.01941 -0.00799 -0.00123 56 4YY -0.00311 -0.01770 0.01959 0.00805 -0.00123 57 4ZZ 0.01027 0.03162 -0.00018 -0.00007 -0.00569 58 4XY 0.00000 0.00000 0.00919 -0.02230 0.00000 59 4XZ 0.00001 0.00002 -0.00209 0.00608 0.00000 60 4YZ 0.00030 0.00111 0.00520 0.00175 -0.00010 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22064 1 1 H 1S -0.03966 0.13298 0.04232 0.05432 0.00296 2 2S -0.44924 1.50628 0.43321 0.10314 0.00563 3 3PX -0.00780 -0.00243 -0.00004 0.00005 -0.00143 4 3PY 0.00152 -0.00449 -0.00197 -0.00135 -0.00004 5 3PZ 0.00161 -0.00539 0.00403 -0.01843 -0.00101 6 2 H 1S -0.09533 -0.10083 0.04232 -0.02973 0.04556 7 2S -1.07985 -1.14218 0.43320 -0.05645 0.08651 8 3PX -0.00035 0.00578 -0.00175 -0.00015 -0.00112 9 3PY -0.00664 0.00314 0.00114 -0.00111 -0.00054 10 3PZ 0.00406 0.00409 0.00397 0.01012 -0.01547 11 3 H 1S 0.13499 -0.03214 0.04232 -0.02459 -0.04853 12 2S 1.52909 -0.36409 0.43320 -0.04669 -0.09214 13 3PX 0.00303 -0.00477 0.00180 0.00022 -0.00108 14 3PY 0.00372 0.00647 0.00107 -0.00117 0.00046 15 3PZ -0.00563 0.00120 0.00397 0.00838 0.01648 16 4 H 1S 0.00209 -0.00699 -0.04528 -0.10403 -0.00567 17 2S -0.00778 0.02610 -0.31441 -1.89155 -0.10319 18 3PX 0.00207 0.00061 -0.00008 -0.00094 0.01722 19 3PY 0.00010 -0.00048 -0.00365 -0.00003 -0.00036 20 3PZ 0.00102 -0.00342 0.01329 -0.00017 -0.00001 21 5 H 1S -0.00710 0.00169 -0.04528 0.04710 0.09293 22 2S 0.02650 -0.00631 -0.31442 0.85649 1.68981 23 3PX 0.00059 0.00093 0.00343 -0.00743 0.00373 24 3PY -0.00031 -0.00186 0.00214 0.01347 -0.00684 25 3PZ -0.00348 0.00087 0.01318 -0.00018 0.00028 26 6 H 1S 0.00501 0.00530 -0.04528 0.05693 -0.08725 27 2S -0.01872 -0.01979 -0.31443 1.03525 -1.58658 28 3PX 0.00105 -0.00051 -0.00334 0.00750 0.00485 29 3PY 0.00124 -0.00137 0.00228 0.01234 0.00807 30 3PZ 0.00244 0.00263 0.01318 -0.00015 -0.00030 31 7 N 1S 0.00000 0.00000 -0.02416 0.00000 0.00000 32 2S 0.00000 0.00000 0.04945 0.00000 0.00000 33 2PX -0.39978 -0.11025 0.00013 0.00019 -0.00565 34 2PY -0.11023 0.39970 0.00649 -0.00566 -0.00019 35 2PZ 0.00230 -0.00773 0.33378 0.00011 0.00000 36 3S 0.00001 0.00000 0.17941 0.00002 0.00001 37 3PX -0.96282 -0.26554 0.00030 0.00654 -0.19365 38 3PY -0.26548 0.96265 0.01560 -0.19361 -0.00653 39 3PZ 0.00553 -0.01862 0.80196 0.00379 0.00020 40 4XX 0.00408 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46 8 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 47 2S -0.00010 0.00089 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00001 0.00101 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00099 50 2PZ -0.00009 -0.00162 0.00000 0.00000 0.00000 51 3S -0.00003 0.00108 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 53 3PY -0.00001 0.00000 0.00000 0.00000 0.00051 54 3PZ 0.00008 -0.00032 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 -0.00031 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 -0.00008 46 47 48 49 50 46 8 B 1S 2.04321 47 2S 0.00018 0.18005 48 2PX 0.00000 0.00000 0.28478 49 2PY 0.00000 0.00000 0.00000 0.28471 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12488 51 3S -0.02516 0.09820 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07331 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01535 55 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00393 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 0.08853 52 3PX 0.00000 0.04948 53 3PY 0.00000 0.00000 0.04946 54 3PZ 0.00000 0.00000 0.00000 0.00551 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 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 0.00174 57 4ZZ -0.00037 0.00274 58 4XY 0.00000 0.00000 0.00117 59 4XZ 0.00000 0.00000 0.00000 0.00019 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16572 3 3PX 0.00417 4 3PY 0.01333 5 3PZ 0.00647 6 2 H 1S 0.50803 7 2S 0.16572 8 3PX 0.01081 9 3PY 0.00654 10 3PZ 0.00662 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.01113 14 3PY 0.00622 15 3PZ 0.00662 16 4 H 1S 0.52246 17 2S 0.58890 18 3PX 0.00108 19 3PY 0.00368 20 3PZ 0.00086 21 5 H 1S 0.52246 22 2S 0.58889 23 3PX 0.00304 24 3PY 0.00165 25 3PZ 0.00092 26 6 H 1S 0.52246 27 2S 0.58889 28 3PX 0.00295 29 3PY 0.00174 30 3PZ 0.00092 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80878 34 2PY 0.80882 35 2PZ 0.92299 36 3S 0.84750 37 3PX 0.43256 38 3PY 0.43262 39 3PZ 0.57282 40 4XX -0.01099 41 4YY -0.01076 42 4ZZ -0.01309 43 4XY 0.00436 44 4XZ 0.00834 45 4YZ 0.00788 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60233 49 2PY 0.60222 50 2PZ 0.31540 51 3S 0.33512 52 3PX 0.25532 53 3PY 0.25524 54 3PZ 0.04281 55 4XX 0.01262 56 4YY 0.01275 57 4ZZ 0.00902 58 4XY 0.00944 59 4XZ 0.00295 60 4YZ 0.00269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418968 -0.021357 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418970 -0.021358 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021358 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766730 -0.020038 -0.020037 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766725 -0.020039 6 H -0.001439 0.003400 -0.001439 -0.020037 -0.020039 0.766719 7 N 0.338485 0.338483 0.338483 -0.027545 -0.027546 -0.027546 8 B -0.017535 -0.017535 -0.017535 0.417337 0.417341 0.417343 7 8 1 H 0.338485 -0.017535 2 H 0.338483 -0.017535 3 H 0.338483 -0.017535 4 H -0.027545 0.417337 5 H -0.027546 0.417341 6 H -0.027546 0.417343 7 N 6.475931 0.182854 8 B 0.182854 3.582061 Mulliken charges: 1 1 H 0.302275 2 H 0.302275 3 H 0.302274 4 H -0.116969 5 H -0.116964 6 H -0.116962 7 N -0.591599 8 B 0.035670 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315225 8 B -0.315225 APT charges: 1 1 H 0.180582 2 H 0.180588 3 H 0.180587 4 H -0.235404 5 H -0.235407 6 H -0.235399 7 N -0.363323 8 B 0.527775 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178434 8 B -0.178434 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0021 Y= -0.1082 Z= -5.5641 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5753 ZZ= -16.1081 XY= 0.0000 XZ= -0.0002 YZ= -0.0104 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1775 ZZ= -0.3552 XY= 0.0000 XZ= -0.0002 YZ= -0.0104 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0898 YYY= -2.0609 ZZZ= -18.3924 XYY= -0.1020 XXY= 1.4308 XXZ= -8.1381 XZZ= -0.0008 YZZ= -0.0430 YYZ= -8.0741 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2963 YYYY= -34.2629 ZZZZ= -106.6956 XXXY= -0.0021 XXXZ= -0.0624 YYYX= 0.0029 YYYZ= 0.0760 ZZZX= -0.0136 ZZZY= -0.7019 XXYY= -11.4671 XXZZ= -23.4884 YYZZ= -23.5538 XXYZ= -1.0173 YYXZ= 0.0442 ZZXY= -0.0014 N-N= 4.043495251903D+01 E-N=-2.729564718815D+02 KE= 8.236638117803D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413432 21.956809 2 O -6.674653 10.799454 3 O -0.947389 1.854137 4 O -0.547840 1.347936 5 O -0.547839 1.347937 6 O -0.503767 1.216541 7 O -0.346818 1.213966 8 O -0.266990 0.723205 9 O -0.266989 0.723206 10 V 0.028116 1.063504 11 V 0.105802 1.056160 12 V 0.105802 1.056158 13 V 0.185679 1.078857 14 V 0.220633 0.666553 15 V 0.220636 0.666555 16 V 0.249557 1.207392 17 V 0.455004 1.389704 18 V 0.455005 1.389702 19 V 0.478557 1.641489 20 V 0.652936 1.724206 21 V 0.652939 1.724199 22 V 0.668620 2.060996 23 V 0.788717 2.228204 24 V 0.801331 2.818007 25 V 0.801332 2.818010 26 V 0.887374 2.302766 27 V 0.956546 2.076315 28 V 0.956546 2.076314 29 V 0.999420 2.325133 30 V 1.184979 2.115828 31 V 1.184980 2.115828 32 V 1.441472 2.589151 33 V 1.549009 2.505684 34 V 1.549009 2.505685 35 V 1.660681 2.851509 36 V 1.760700 2.729961 37 V 1.760702 2.729964 38 V 2.005152 2.906543 39 V 2.086577 2.772312 40 V 2.180918 3.442020 41 V 2.180919 3.442018 42 V 2.270285 3.109384 43 V 2.270286 3.109387 44 V 2.294350 3.614708 45 V 2.443095 3.301695 46 V 2.443095 3.301691 47 V 2.447987 3.174354 48 V 2.691517 3.490046 49 V 2.691518 3.490049 50 V 2.724466 3.721893 51 V 2.906415 3.974054 52 V 2.906417 3.974055 53 V 3.040189 4.391619 54 V 3.163383 5.630173 55 V 3.218764 4.592788 56 V 3.218767 4.592799 57 V 3.401669 5.212714 58 V 3.401671 5.212721 59 V 3.637073 7.738851 60 V 4.113343 9.217326 Total kinetic energy from orbitals= 8.236638117803D+01 Exact polarizability: 24.111 0.000 24.109 0.000 -0.022 22.954 Approx polarizability: 31.244 0.000 31.242 -0.002 -0.095 26.344 ******************************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 analysis 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) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55198 3 H 1 px Ryd( 2p) 0.00022 2.29819 4 H 1 py Ryd( 2p) 0.00057 2.92317 5 H 1 pz Ryd( 2p) 0.00030 2.36619 6 H 2 S Val( 1S) 0.56150 0.09976 7 H 2 S Ryd( 2S) 0.00110 0.55198 8 H 2 px Ryd( 2p) 0.00047 2.74940 9 H 2 py Ryd( 2p) 0.00031 2.45862 10 H 2 pz Ryd( 2p) 0.00031 2.37953 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55198 13 H 3 px Ryd( 2p) 0.00048 2.77125 14 H 3 py Ryd( 2p) 0.00030 2.43679 15 H 3 pz Ryd( 2p) 0.00031 2.37951 16 H 4 S Val( 1S) 1.05827 0.04387 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00001 2.33185 19 H 4 py Ryd( 2p) 0.00029 2.90965 20 H 4 pz Ryd( 2p) 0.00008 2.33005 21 H 5 S Val( 1S) 1.05827 0.04387 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00022 2.77076 24 H 5 py Ryd( 2p) 0.00008 2.46137 25 H 5 pz Ryd( 2p) 0.00008 2.33943 26 H 6 S Val( 1S) 1.05827 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00021 2.75042 29 H 6 py Ryd( 2p) 0.00008 2.48170 30 H 6 pz Ryd( 2p) 0.00008 2.33944 31 N 7 S Cor( 1S) 1.99973 -14.26088 32 N 7 S Val( 2S) 1.43848 -0.67187 33 N 7 S Ryd( 3S) 0.00104 1.39021 34 N 7 S Ryd( 4S) 0.00000 3.83674 35 N 7 px Val( 2p) 1.44429 -0.27996 36 N 7 px Ryd( 3p) 0.00046 0.76247 37 N 7 py Val( 2p) 1.44436 -0.27997 38 N 7 py Ryd( 3p) 0.00047 0.76248 39 N 7 pz Val( 2p) 1.62704 -0.30117 40 N 7 pz Ryd( 3p) 0.00337 0.79994 41 N 7 dxy Ryd( 3d) 0.00027 2.37627 42 N 7 dxz Ryd( 3d) 0.00114 2.17359 43 N 7 dyz Ryd( 3d) 0.00109 2.15175 44 N 7 dx2y2 Ryd( 3d) 0.00031 2.39822 45 N 7 dz2 Ryd( 3d) 0.00004 2.30055 46 B 8 S Cor( 1S) 1.99948 -6.58903 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80500 49 B 8 S Ryd( 4S) 0.00001 3.57321 50 B 8 px Val( 2p) 0.95392 0.11550 51 B 8 px Ryd( 3p) 0.00097 0.44953 52 B 8 py Val( 2p) 0.95371 0.11549 53 B 8 py Ryd( 3p) 0.00097 0.44954 54 B 8 pz Val( 2p) 0.40547 0.09576 55 B 8 pz Ryd( 3p) 0.00133 0.48329 56 B 8 dxy Ryd( 3d) 0.00092 1.97795 57 B 8 dxz Ryd( 3d) 0.00009 1.70979 58 B 8 dyz Ryd( 3d) 0.00007 1.69748 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.99050 60 B 8 dz2 Ryd( 3d) 0.00143 1.93850 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43631 0.00000 0.56150 0.00219 0.56369 H 2 0.43631 0.00000 0.56150 0.00219 0.56369 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05879 0.00000 1.05827 0.00052 1.05879 H 5 -0.05879 0.00000 1.05827 0.00052 1.05879 H 6 -0.05878 0.00000 1.05827 0.00052 1.05878 N 7 -0.96209 1.99973 5.95417 0.00819 7.96209 B 8 -0.17049 1.99948 3.16409 0.00692 5.17049 ======================================================================= * 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( 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) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) 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. (1.99648) BD ( 1) H 1 - N 7 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0006 -0.0313 -0.0042 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.0171 0.0003 0.8224 0.0147 0.3275 0.0043 -0.0005 -0.0004 -0.0195 0.0117 0.0027 2. (1.99648) BD ( 1) H 2 - N 7 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0267 0.0161 -0.0052 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.6982 0.0125 -0.4158 -0.0075 0.3514 0.0047 0.0097 -0.0172 0.0102 -0.0055 0.0017 3. (1.99648) BD ( 1) H 3 - N 7 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0273 -0.0149 0.0052 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7149 0.0128 0.3865 0.0069 -0.3513 -0.0047 0.0092 -0.0176 -0.0095 0.0063 -0.0017 4. (1.99085) BD ( 1) H 4 - B 8 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0003 -0.0163 -0.0077 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0170 -0.0001 0.8201 -0.0067 0.2101 0.0156 0.0011 0.0001 0.0030 -0.0254 -0.0158 5. (1.99085) BD ( 1) H 5 - B 8 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0142 0.0076 -0.0082 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7150 0.0061 -0.3888 0.0037 0.2339 0.0154 0.0213 -0.0039 -0.0022 0.0136 -0.0156 6. (1.99085) BD ( 1) H 6 - B 8 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0139 0.0082 -0.0082 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.6982 -0.0060 -0.4181 0.0039 0.2339 0.0154 -0.0224 0.0038 -0.0024 0.0118 -0.0156 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9049* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0003 0.0000 0.0156 -0.0008 0.8028 -0.0434 0.0000 0.0000 -0.0001 0.0000 -0.0024 ( 18.11%) 0.4256* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.0003 0.0000 -0.0178 -0.0005 -0.9173 -0.0261 0.0000 0.0000 0.0017 0.0000 0.0506 8. (1.99973) CR ( 1) N 7 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 9. (1.99947) CR ( 1) B 8 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 10. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0007 0.0358 -0.2949 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9998 -0.0207 0.0000 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.0024 -0.1201 0.9473 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0354 -0.0272 -0.2937 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.5179 0.8553 -0.0171 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1179 0.0904 0.9432 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0365 -0.0257 -0.2937 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.4820 0.8760 -0.0171 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1216 0.0853 0.9432 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0007 0.0316 -0.1391 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.12%)p99.99( 99.88%) 25. (0.00001) RY*( 4) H 4 s( 1.94%)p50.51( 98.06%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0301 -0.0192 -0.1381 27. (0.00001) RY*( 2) H 5 s( 0.11%)p99.99( 99.89%) 28. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 29. (0.00001) RY*( 4) H 5 s( 1.92%)p51.22( 98.08%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0293 -0.0205 -0.1381 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( 1.92%)p51.21( 98.08%) 34. (0.00048) RY*( 1) N 7 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0317 0.0000 -0.0002 -0.0007 -0.0119 -0.0350 -0.6132 0.0000 -0.0001 -0.0051 0.0000 -0.1534 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0258 0.0560 -0.0001 -0.0002 0.0000 0.0000 -0.2011 0.9775 -0.0031 -0.0126 -0.0005 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 0.0257 0.0559 -0.0005 -0.0010 0.0135 0.0028 0.9684 -0.2390 -0.0327 37. (0.00003) RY*( 4) N 7 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.31( 0.57%)d52.73( 97.58%) 44. (0.00100) RY*( 1) B 8 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 -0.0010 0.0000 -0.0003 0.1219 -0.2460 0.0004 0.0077 0.0002 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0133 0.9613 -0.0003 -0.0187 -0.0079 -0.0001 -0.2410 0.1314 0.0082 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 0.0000 -0.0004 0.0009 -0.0188 0.0470 -0.9658 0.0000 0.0001 0.0072 -0.0001 0.2147 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.68%)d58.41( 98.32%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.96%)d15.77( 94.04%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 5.92%)d15.90( 94.08%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.73%)d56.95( 98.27%) 53. (0.00000) RY*(10) B 8 s( 0.75%)p 6.80( 5.07%)d99.99( 94.18%) 54. (0.00812) BD*( 1) H 1 - N 7 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0006 -0.0313 -0.0042 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.0171 0.0003 0.8224 0.0147 0.3275 0.0043 -0.0005 -0.0004 -0.0195 0.0117 0.0027 55. (0.00812) BD*( 1) H 2 - N 7 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0267 0.0161 -0.0052 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.6982 0.0125 -0.4158 -0.0075 0.3514 0.0047 0.0097 -0.0172 0.0102 -0.0055 0.0017 56. (0.00812) BD*( 1) H 3 - N 7 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0273 -0.0149 0.0052 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7149 0.0128 0.3865 0.0069 -0.3513 -0.0047 0.0092 -0.0176 -0.0095 0.0063 -0.0017 57. (0.00206) BD*( 1) H 4 - B 8 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0003 0.0163 0.0077 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.0170 0.0001 -0.8201 0.0067 -0.2101 -0.0156 -0.0011 -0.0001 -0.0030 0.0254 0.0158 58. (0.00206) BD*( 1) H 5 - B 8 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0142 -0.0076 0.0082 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.7150 -0.0061 0.3888 -0.0037 -0.2339 -0.0154 -0.0213 0.0039 0.0022 -0.0136 0.0156 59. (0.00206) BD*( 1) H 6 - B 8 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0139 -0.0082 0.0082 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.6982 0.0060 0.4181 -0.0039 -0.2339 -0.0154 0.0224 -0.0038 0.0024 -0.0118 0.0156 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.11%) 0.4256* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 -0.0003 0.0000 -0.0156 0.0008 -0.8028 0.0434 0.0000 0.0000 0.0001 0.0000 0.0024 ( 81.89%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0003 0.0000 0.0178 0.0005 0.9173 0.0261 0.0000 0.0000 -0.0017 0.0000 -0.0506 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 7 70.1 88.8 -- -- -- 111.6 268.8 1.7 2. BD ( 1) H 2 - N 7 68.4 329.2 -- -- -- 113.3 149.2 1.7 3. BD ( 1) H 3 - N 7 68.4 208.4 -- -- -- 113.3 28.4 1.7 4. BD ( 1) H 4 - B 8 103.5 268.8 -- -- -- 74.5 88.8 2.0 5. BD ( 1) H 5 - B 8 105.2 28.6 -- -- -- 72.8 208.5 2.0 6. BD ( 1) H 6 - B 8 105.2 149.1 -- -- -- 72.8 329.1 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 7 / 45. RY*( 2) B 8 0.52 1.22 0.023 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.51 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99648 -0.67477 60(g),45(v) 2. BD ( 1) H 2 - N 7 1.99648 -0.67477 60(g) 3. BD ( 1) H 3 - N 7 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 8 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59796 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26075 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58909 60(g) 10. RY*( 1) H 1 0.00119 0.71997 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15139 13. RY*( 4) H 1 0.00001 2.96011 14. RY*( 1) H 2 0.00119 0.71999 15. RY*( 2) H 2 0.00022 2.29792 16. RY*( 3) H 2 0.00021 2.15137 17. RY*( 4) H 2 0.00001 2.96011 18. RY*( 1) H 3 0.00119 0.71999 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15137 21. RY*( 4) H 3 0.00001 2.96011 22. RY*( 1) H 4 0.00014 0.83238 23. RY*( 2) H 4 0.00001 2.33186 24. RY*( 3) H 4 0.00001 2.91176 25. RY*( 4) H 4 0.00001 2.29548 26. RY*( 1) H 5 0.00014 0.83237 27. RY*( 2) H 5 0.00001 2.77272 28. RY*( 3) H 5 0.00001 2.46189 29. RY*( 4) H 5 0.00001 2.30449 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.75229 32. RY*( 3) H 6 0.00001 2.48230 33. RY*( 4) H 6 0.00001 2.30450 34. RY*( 1) N 7 0.00048 1.25772 35. RY*( 2) N 7 0.00032 2.28891 36. RY*( 3) N 7 0.00032 2.28893 37. RY*( 4) N 7 0.00003 0.95481 38. RY*( 5) N 7 0.00000 3.82321 39. RY*( 6) N 7 0.00000 2.25286 40. RY*( 7) N 7 0.00000 0.76438 41. RY*( 8) N 7 0.00000 0.76614 42. RY*( 9) N 7 0.00000 2.25109 43. RY*( 10) N 7 0.00000 2.29888 44. RY*( 1) B 8 0.00100 0.54823 45. RY*( 2) B 8 0.00100 0.54824 46. RY*( 3) B 8 0.00067 0.60728 47. RY*( 4) B 8 0.00002 0.82441 48. RY*( 5) B 8 0.00000 3.51455 49. RY*( 6) B 8 0.00000 1.94752 50. RY*( 7) B 8 0.00000 1.63528 51. RY*( 8) B 8 0.00000 1.63390 52. RY*( 9) B 8 0.00000 1.94908 53. RY*( 10) B 8 0.00000 1.83558 54. BD*( 1) H 1 - N 7 0.00812 0.41800 55. BD*( 1) H 2 - N 7 0.00812 0.41800 56. BD*( 1) H 3 - N 7 0.00812 0.41800 57. BD*( 1) H 4 - B 8 0.00206 0.48687 58. BD*( 1) H 5 - B 8 0.00206 0.48687 59. BD*( 1) H 6 - B 8 0.00206 0.48687 60. BD*( 1) N 7 - B 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0004 0.0010 0.0011 18.3311 28.2136 39.8469 Low frequencies --- 266.4225 632.3934 639.8186 Diagonal vibrational polarizability: 2.5463242 2.5461279 5.0174754 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 A Frequencies -- 266.4143 632.3933 639.8183 Red. masses -- 1.0078 4.9931 1.0452 Frc consts -- 0.0421 1.1765 0.2521 IR Inten -- 0.0000 13.9753 3.5401 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 -0.01 0.00 0.00 0.00 0.37 0.20 0.05 -0.21 2 1 -0.23 -0.38 0.01 0.00 0.01 0.36 0.18 0.08 -0.37 3 1 -0.22 0.39 -0.01 0.00 0.01 0.36 0.17 0.06 0.58 4 1 0.36 -0.01 0.00 0.00 -0.04 -0.28 0.15 0.03 -0.16 5 1 -0.18 0.32 -0.01 0.03 0.01 -0.29 0.11 0.04 0.45 6 1 -0.19 -0.31 0.01 -0.03 0.01 -0.29 0.12 0.06 -0.29 7 7 0.00 0.00 0.00 0.00 0.01 0.36 -0.04 -0.02 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 -0.48 -0.03 -0.01 0.00 4 5 6 A A A Frequencies -- 640.5610 1069.2219 1069.7966 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2527 0.8990 0.9000 IR Inten -- 3.5431 40.5493 40.5458 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.15 0.55 -0.13 -0.01 0.07 -0.02 0.06 -0.44 2 1 0.05 -0.19 -0.45 -0.09 -0.03 0.35 0.01 0.11 0.28 3 1 0.08 -0.20 -0.09 -0.08 0.00 -0.42 -0.04 0.12 0.16 4 1 0.05 -0.09 0.43 0.17 0.00 -0.10 0.03 -0.03 0.62 5 1 0.06 -0.14 -0.07 0.06 -0.02 0.59 0.06 -0.15 -0.22 6 1 0.02 -0.13 -0.35 0.08 0.07 -0.49 -0.05 -0.13 -0.39 7 7 -0.02 0.04 0.00 0.10 0.01 0.00 0.01 -0.10 0.00 8 5 -0.01 0.03 0.00 -0.13 -0.02 0.00 -0.02 0.13 0.00 7 8 9 A A A Frequencies -- 1196.8821 1203.6237 1203.8228 Red. masses -- 1.1452 1.0608 1.0610 Frc consts -- 0.9665 0.9055 0.9059 IR Inten -- 108.6905 3.5519 3.6789 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 0.00 0.00 -0.02 -0.01 -0.01 -0.01 3 1 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.02 4 1 -0.01 -0.16 0.54 0.52 0.09 -0.22 0.54 -0.11 0.22 5 1 0.17 0.07 0.55 0.32 -0.66 -0.07 -0.19 0.09 -0.25 6 1 -0.17 0.07 0.55 -0.21 -0.11 0.26 0.33 0.64 0.09 7 7 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.05 0.05 0.00 -0.05 -0.05 0.00 10 11 12 A A A Frequencies -- 1330.1451 1676.4786 1676.5992 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2293 1.7479 1.7481 IR Inten -- 113.6731 27.5432 27.5331 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.20 0.54 -0.31 -0.12 0.26 0.68 -0.07 0.12 2 1 -0.18 0.12 0.53 0.33 0.31 -0.24 0.24 0.57 0.16 3 1 0.19 0.11 0.53 -0.37 0.64 -0.04 -0.09 -0.14 -0.28 4 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 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 7 0.00 0.00 -0.11 0.02 -0.06 0.00 -0.06 -0.02 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 2470.4219 2530.4188 2530.4400 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6743 4.2163 4.2162 IR Inten -- 67.2626 231.3431 231.3213 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 0.00 0.00 -0.01 0.01 0.00 3 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.56 0.14 0.00 0.46 0.12 -0.02 -0.64 -0.16 5 1 -0.49 -0.27 0.15 0.68 0.37 -0.22 0.06 0.05 -0.02 6 1 0.48 -0.29 0.15 0.27 -0.18 0.09 0.61 -0.36 0.20 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 -0.09 -0.06 0.00 -0.06 0.09 0.00 16 17 18 A A A Frequencies -- 3462.5386 3579.3762 3579.4017 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2546 8.2437 8.2438 IR Inten -- 2.5096 27.9235 27.9229 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.55 0.17 0.00 0.54 0.19 -0.02 -0.54 -0.19 2 1 0.47 -0.28 0.19 0.16 -0.11 0.07 0.63 -0.37 0.28 3 1 -0.48 -0.26 0.19 0.65 0.35 -0.28 0.17 0.11 -0.08 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 0.01 0.00 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 7 0.00 0.00 -0.04 -0.06 -0.06 0.00 -0.06 0.06 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56484 103.13247 103.13249 X 0.00038 0.00000 1.00000 Y 0.01945 0.99981 -0.00001 Z 0.99981 -0.01945 -0.00038 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46847 17.49925 17.49925 Zero-point vibrational energy 183975.8 (Joules/Mol) 43.97127 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.31 909.87 920.55 921.62 1538.37 (Kelvin) 1539.20 1722.04 1731.74 1732.03 1913.78 2412.08 2412.25 3554.38 3640.70 3640.73 4981.81 5149.92 5149.95 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073911 Thermal correction to Enthalpy= 0.074856 Thermal correction to Gibbs Free Energy= 0.046577 Sum of electronic and zero-point Energies= -83.154618 Sum of electronic and thermal Energies= -83.150779 Sum of electronic and thermal Enthalpies= -83.149835 Sum of electronic and thermal Free Energies= -83.178114 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.380 12.001 59.517 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.603 6.039 3.088 Vibration 1 0.672 1.735 1.619 Q Log10(Q) Ln(Q) Total Bot 0.376711D-21 -21.423992 -49.330564 Total V=0 0.641414D+11 10.807138 24.884355 Vib (Bot) 0.956899D-32 -32.019134 -73.726780 Vib (Bot) 1 0.726736D+00 -0.138623 -0.319192 Vib (V=0) 0.162928D+01 0.211996 0.488139 Vib (V=0) 1 0.138213D+01 0.140547 0.323623 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000061348 -0.000101203 -0.000000314 2 1 0.000053955 0.000049930 0.000088787 3 1 0.000057193 0.000047113 -0.000091374 4 1 -0.000042061 0.000115516 0.000001911 5 1 -0.000046026 -0.000054427 0.000100465 6 1 -0.000044166 -0.000054006 -0.000097954 7 7 -0.000078907 0.000007941 0.000003673 8 5 0.000038664 -0.000010863 -0.000005194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115516 RMS 0.000062526 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 --- 0.00271 0.01762 0.01766 0.04248 0.05835 Eigenvalues --- 0.05836 0.08907 0.08910 0.12365 0.14025 Eigenvalues --- 0.14029 0.19823 0.30441 0.50808 0.50815 Eigenvalues --- 0.61188 0.94695 0.94699 Angle between quadratic step and forces= 51.79 degrees. Linear search not attempted -- first point. TrRot= -0.000006 -0.000011 -0.000003 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07266 0.00006 0.00000 0.00078 0.00078 -2.07188 Y1 1.79667 -0.00010 0.00000 -0.00010 -0.00011 1.79656 Z1 -0.00232 0.00000 0.00000 0.00030 0.00030 -0.00202 X2 -2.07264 0.00005 0.00000 0.00050 0.00049 -2.07215 Y2 -0.90035 0.00005 0.00000 0.00036 0.00035 -0.90000 Z2 -1.55480 0.00009 0.00000 -0.00001 -0.00002 -1.55482 X3 -2.07264 0.00006 0.00000 0.00057 0.00056 -2.07208 Y3 -0.89633 0.00005 0.00000 -0.00020 -0.00021 -0.89653 Z3 1.55712 -0.00009 0.00000 -0.00029 -0.00030 1.55683 X4 2.34656 -0.00004 0.00000 -0.00042 -0.00043 2.34613 Y4 -2.21284 0.00012 0.00000 0.00047 0.00046 -2.21238 Z4 0.00287 0.00000 0.00000 0.00028 0.00028 0.00315 X5 2.34657 -0.00005 0.00000 -0.00063 -0.00063 2.34594 Y5 1.10393 -0.00005 0.00000 -0.00039 -0.00041 1.10352 Z5 -1.91781 0.00010 0.00000 0.00032 0.00031 -1.91750 X6 2.34657 -0.00004 0.00000 -0.00064 -0.00064 2.34593 Y6 1.10890 -0.00005 0.00000 0.00002 0.00000 1.10891 Z6 1.91494 -0.00010 0.00000 -0.00056 -0.00056 1.91438 X7 -1.38189 -0.00008 0.00000 0.00023 0.00022 -1.38167 Y7 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00003 Z7 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 X8 1.77030 0.00004 0.00000 -0.00034 -0.00035 1.76995 Y8 0.00000 -0.00001 0.00000 -0.00005 -0.00006 -0.00006 Z8 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000780 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-1.788784D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-110|Freq|RB3LYP|6-31G(d,p)|B1H6N1|MMO116|03 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |NH3BH3 frequency analysis||0,1|H,-1.096802,0.950757,-0.001228|H,-1.09 6793,-0.476445,-0.822767|H,-1.096795,-0.474317,0.823995|H,1.241745,-1. 170986,0.00152|H,1.241752,0.584175,-1.014861|H,1.241753,0.586807,1.013 341|N,-0.731267,0.000001,0.|B,0.936801,0.000001,0.||Version=EM64W-G09R evD.01|State=1-A|HF=-83.2246908|RMSD=6.827e-009|RMSF=6.253e-005|ZeroPo int=0.0700727|Thermal=0.0739114|Dipole=-2.189496,0.0000003,0.0000039|D ipoleDeriv=0.1660394,0.0605458,-0.0000728,0.037244,0.1719011,0.0000416 ,-0.0000488,0.000046,0.2038063,0.1660473,-0.0303464,-0.0524064,-0.0186 483,0.1957993,-0.0138348,-0.0322199,-0.013827,0.1799183,0.1660462,-0.0 302027,0.0524875,-0.0185695,0.1958614,0.0137901,0.0322668,0.0137793,0. 1798522,-0.1965135,-0.0137959,0.0000297,0.0880777,-0.4051397,0.0003887 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610,0.00000655,-0.00002193,0.39528087||-0.00006135,0.00010120,0.000000 31,-0.00005395,-0.00004993,-0.00008879,-0.00005719,-0.00004711,0.00009 137,0.00004206,-0.00011552,-0.00000191,0.00004603,0.00005443,-0.000100 47,0.00004417,0.00005401,0.00009795,0.00007891,-0.00000794,-0.00000367 ,-0.00003866,0.00001086,0.00000519|||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 16:00:55 2018.