Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6396. 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 08-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\km816\Inorg comp labs\km816_NH3BH3_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- NH3BH3 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. -1.17098 -1.24175 H -1.0141 0.58549 -1.24175 H 1.0141 0.58549 -1.24175 H 0. 0.95076 1.09679 H -0.82338 -0.47538 1.09679 H 0.82338 -0.47538 1.09679 N 0. 0. 0.73127 B 0. 0. -0.9368 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 -1.241748 2 1 0 -1.014101 0.585491 -1.241748 3 1 0 1.014101 0.585491 -1.241748 4 1 0 0.000000 0.950759 1.096792 5 1 0 -0.823381 -0.475379 1.096792 6 1 0 0.823381 -0.475379 1.096792 7 7 0 0.000000 0.000000 0.731265 8 5 0 0.000000 0.000000 -0.936798 --------------------------------------------------------------------- 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 3.157619 2.574993 2.574993 0.000000 5 H 2.574993 2.574993 3.157618 1.646762 0.000000 6 H 2.574993 3.157618 2.574993 1.646762 1.646762 7 N 2.294337 2.294337 2.294337 1.018603 1.018603 8 B 1.210040 1.210039 1.210039 2.244868 2.244867 6 7 8 6 H 0.000000 7 N 1.018603 0.000000 8 B 2.244867 1.668063 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 -1.241748 2 1 0 0.585492 1.014101 -1.241748 3 1 0 0.585491 -1.014101 -1.241748 4 1 0 0.950759 0.000000 1.096792 5 1 0 -0.475380 0.823381 1.096792 6 1 0 -0.475380 -0.823381 1.096792 7 7 0 0.000000 0.000000 0.731265 8 5 0 0.000000 0.000000 -0.936798 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686289 17.4993457 17.4993457 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 40.4350339885 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2587207. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246903179 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2557799. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 7.00D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.68D-09 3.38D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.46D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24956 0.45500 0.45500 0.47856 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88738 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 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72446 2.90642 2.90642 3.04019 3.16339 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 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 -0.02019 0.00000 2 2S 0.00008 0.00507 0.00792 -0.01935 0.00000 3 3PX 0.00001 0.00030 0.00134 -0.00045 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00091 5 3PZ -0.00002 0.00009 0.00083 -0.00059 0.00000 6 2 H 1S 0.00004 -0.00063 0.00783 0.01009 0.01748 7 2S 0.00008 0.00507 0.00792 0.00967 0.01675 8 3PX -0.00001 -0.00015 -0.00067 0.00057 -0.00059 9 3PY -0.00001 -0.00026 -0.00116 -0.00059 -0.00011 10 3PZ -0.00002 0.00009 0.00083 0.00030 0.00051 11 3 H 1S 0.00004 -0.00063 0.00783 0.01009 -0.01748 12 2S 0.00008 0.00507 0.00792 0.00967 -0.01675 13 3PX -0.00001 -0.00015 -0.00067 0.00057 0.00059 14 3PY 0.00001 0.00026 0.00116 0.00059 -0.00011 15 3PZ -0.00002 0.00009 0.00083 0.00030 -0.00051 16 4 H 1S 0.00022 0.00012 0.13830 0.27403 0.00000 17 2S -0.00040 0.00134 0.01201 0.15459 0.00000 18 3PX 0.00008 -0.00013 -0.01846 -0.00935 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.01217 20 3PZ 0.00003 -0.00023 -0.00528 -0.00654 0.00000 21 5 H 1S 0.00022 0.00012 0.13830 -0.13701 0.23732 22 2S -0.00040 0.00134 0.01201 -0.07729 0.13388 23 3PX -0.00004 0.00007 0.00923 0.00679 0.00932 24 3PY 0.00007 -0.00011 -0.01599 0.00932 -0.00397 25 3PZ 0.00003 -0.00023 -0.00528 0.00327 -0.00567 26 6 H 1S 0.00022 0.00012 0.13830 -0.13701 -0.23732 27 2S -0.00040 0.00134 0.01201 -0.07729 -0.13388 28 3PX -0.00004 0.00007 0.00923 0.00679 -0.00932 29 3PY -0.00007 0.00011 0.01599 -0.00932 -0.00397 30 3PZ 0.00003 -0.00023 -0.00528 0.00327 0.00567 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 0.00000 0.49483 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.49483 35 2PZ 0.00085 0.00036 0.06394 0.00000 0.00000 36 3S 0.00450 0.00152 0.43480 -0.00001 0.00000 37 3PX 0.00000 0.00000 0.00000 0.25310 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.25310 39 3PZ -0.00033 -0.00170 0.02085 0.00000 0.00000 40 4XX -0.00828 -0.00020 -0.00880 0.01243 0.00000 41 4YY -0.00828 -0.00020 -0.00880 -0.01243 0.00000 42 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.01435 44 4XZ 0.00000 0.00000 0.00000 0.01945 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01945 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 0.00000 0.04742 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.04741 50 2PZ 0.00021 0.00146 0.04152 0.00000 0.00000 51 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.00181 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 -0.00181 54 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 55 4XX 0.00000 -0.00921 -0.00343 -0.00079 0.00000 56 4YY 0.00000 -0.00921 -0.00343 0.00079 0.00000 57 4ZZ 0.00046 -0.00924 0.01344 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00091 59 4XZ 0.00000 0.00000 0.00000 0.00730 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00730 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 -0.10019 0.13724 -0.27187 0.00000 0.01760 2 2S -0.07595 0.14668 -0.31811 0.00000 -0.10497 3 3PX -0.00732 0.00599 -0.00558 0.00000 0.00167 4 3PY 0.00000 0.00000 0.00000 0.00542 0.00000 5 3PZ -0.00295 -0.00065 -0.00495 0.00000 -0.00460 6 2 H 1S -0.10019 0.13725 0.13593 0.23544 0.01760 7 2S -0.07595 0.14668 0.15905 0.27549 -0.10497 8 3PX 0.00366 -0.00299 0.00267 -0.00477 -0.00083 9 3PY 0.00634 -0.00519 -0.00477 -0.00283 -0.00144 10 3PZ -0.00295 -0.00065 0.00248 0.00429 -0.00460 11 3 H 1S -0.10019 0.13725 0.13593 -0.23544 0.01760 12 2S -0.07595 0.14668 0.15905 -0.27549 -0.10497 13 3PX 0.00366 -0.00299 0.00267 0.00477 -0.00083 14 3PY -0.00634 0.00519 0.00477 -0.00283 0.00144 15 3PZ -0.00295 -0.00065 0.00248 -0.00429 -0.00460 16 4 H 1S 0.06601 0.04111 -0.06625 0.00000 -0.06482 17 2S 0.03295 0.06123 -0.06972 0.00000 -0.84306 18 3PX -0.00612 -0.00294 0.00110 0.00000 -0.01190 19 3PY 0.00000 0.00000 0.00000 -0.00172 0.00000 20 3PZ 0.00819 0.00995 -0.00226 0.00000 -0.00242 21 5 H 1S 0.06601 0.04112 0.03313 -0.05738 -0.06482 22 2S 0.03296 0.06123 0.03486 -0.06038 -0.84307 23 3PX 0.00306 0.00147 -0.00102 -0.00122 0.00595 24 3PY -0.00530 -0.00254 -0.00122 0.00039 -0.01031 25 3PZ 0.00819 0.00995 0.00113 -0.00196 -0.00242 26 6 H 1S 0.06601 0.04112 0.03313 0.05738 -0.06482 27 2S 0.03296 0.06123 0.03486 0.06038 -0.84307 28 3PX 0.00306 0.00147 -0.00102 0.00122 0.00595 29 3PY 0.00530 0.00254 0.00122 0.00039 0.01031 30 3PZ 0.00819 0.00995 0.00113 0.00196 -0.00242 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 0.00000 0.00000 -0.07188 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.07188 0.00000 35 2PZ 0.39115 0.38006 0.00000 0.00000 0.16052 36 3S -0.05279 -0.22895 0.00000 0.00000 1.77328 37 3PX 0.00000 0.00000 -0.02332 0.00000 -0.00001 38 3PY 0.00000 0.00000 0.00000 -0.02332 0.00000 39 3PZ 0.24651 0.25603 0.00000 0.00000 0.30134 40 4XX 0.00144 -0.00033 -0.00554 0.00000 -0.04114 41 4YY 0.00144 -0.00033 0.00554 0.00000 -0.04114 42 4ZZ -0.00291 0.01054 0.00000 0.00000 -0.02853 43 4XY 0.00000 0.00000 0.00000 0.00640 0.00000 44 4XZ 0.00000 0.00000 -0.01586 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01586 0.00000 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 0.00000 0.00000 0.37435 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.37435 0.00000 50 2PZ -0.07408 -0.23494 0.00000 0.00000 -0.11811 51 3S -0.15364 0.13997 0.00001 0.00000 0.21157 52 3PX 0.00000 0.00000 0.15728 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.15727 0.00000 54 3PZ -0.01271 -0.04996 0.00000 0.00000 -0.22367 55 4XX 0.00312 0.01772 -0.02099 0.00000 -0.00123 56 4YY 0.00312 0.01772 0.02099 0.00000 -0.00123 57 4ZZ -0.01028 -0.03164 0.00000 0.00000 -0.00569 58 4XY 0.00000 0.00000 0.00000 0.02424 0.00000 59 4XZ 0.00000 0.00000 -0.00596 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00596 0.00000 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 0.00000 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-0.04711 22 2S 1.36125 -0.78592 -0.43321 0.05165 -0.08946 23 3PX -0.00554 -0.00497 0.00103 -0.00132 -0.00019 24 3PY 0.00143 -0.00554 -0.00178 -0.00019 -0.00110 25 3PZ 0.00495 -0.00286 0.00399 0.00924 -0.01600 26 6 H 1S -0.12017 -0.06938 -0.04232 0.02720 0.04711 27 2S -1.36125 -0.78592 -0.43321 0.05165 0.08946 28 3PX 0.00554 -0.00497 0.00103 -0.00132 0.00019 29 3PY 0.00143 0.00554 0.00178 0.00019 -0.00110 30 3PZ -0.00495 -0.00286 0.00399 0.00924 0.01600 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 0.00000 -0.41470 0.00000 -0.00566 0.00000 34 2PY -0.41470 0.00000 0.00000 0.00000 -0.00566 35 2PZ 0.00000 0.00000 0.33384 0.00000 0.00000 36 3S 0.00000 0.00000 -0.17941 -0.00004 0.00000 37 3PX 0.00000 -0.99877 0.00000 -0.19376 0.00000 38 3PY -0.99877 0.00000 0.00000 0.00000 -0.19376 39 3PZ 0.00000 0.00000 0.80212 0.00003 0.00000 40 4XX 0.00000 0.01256 -0.00650 -0.00180 0.00000 41 4YY 0.00000 -0.01256 -0.00650 0.00180 0.00000 42 4ZZ 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0.00000 0.00000 59 4XZ 0.00002 0.00004 0.00000 0.00000 0.00000 60 4YZ 0.00005 0.00013 0.00000 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.20931 27 2S 0.07022 0.06748 28 3PX 0.00000 0.00000 0.00046 29 3PY 0.00000 0.00000 0.00000 0.00079 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 31 7 N 1S -0.00171 0.00010 -0.00009 -0.00026 -0.00006 32 2S 0.02709 -0.00263 0.00110 0.00331 0.00084 33 2PX 0.02122 0.00741 0.00022 0.00188 0.00027 34 2PY 0.06366 0.02224 0.00188 0.00079 0.00082 35 2PZ 0.01169 0.00516 0.00042 0.00125 0.00105 36 3S 0.03829 -0.01480 0.00070 0.00210 0.00077 37 3PX 0.01831 0.01023 0.00060 0.00057 0.00009 38 3PY 0.05493 0.03069 0.00057 -0.00007 0.00026 39 3PZ 0.01179 0.00928 0.00014 0.00042 0.00178 40 4XX -0.00135 -0.00097 0.00000 -0.00012 -0.00002 41 4YY 0.00057 0.00092 -0.00009 0.00000 -0.00001 42 4ZZ -0.00032 0.00035 -0.00001 -0.00004 0.00001 43 4XY 0.00182 0.00023 -0.00002 0.00002 0.00002 44 4XZ 0.00068 0.00009 0.00001 0.00006 -0.00001 45 4YZ 0.00204 0.00027 0.00006 0.00003 -0.00002 46 8 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX -0.00008 -0.00062 0.00000 0.00000 0.00001 49 2PY -0.00023 -0.00185 0.00000 0.00000 0.00003 50 2PZ -0.00050 -0.00458 0.00000 -0.00001 0.00017 51 3S -0.00121 0.00178 -0.00001 -0.00003 -0.00002 52 3PX -0.00050 -0.00111 -0.00001 0.00000 0.00001 53 3PY -0.00150 -0.00333 0.00000 0.00000 0.00003 54 3PZ -0.00164 -0.00304 -0.00001 -0.00003 0.00010 55 4XX 0.00000 0.00007 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00029 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 58 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00002 0.00004 0.00000 0.00000 0.00000 60 4YZ 0.00005 0.00013 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 N 1S 2.05991 32 2S -0.02647 0.39926 33 2PX 0.00000 0.00000 0.50005 34 2PY 0.00000 0.00000 0.00000 0.50005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.60307 36 3S -0.03326 0.33385 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.20259 40 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00064 -0.00615 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 B 1S 0.00000 -0.00001 0.00000 0.00000 -0.00022 47 2S -0.00005 0.00050 0.00000 0.00000 0.00729 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 -0.00094 0.01636 0.00000 0.00000 0.04451 51 3S 0.00059 -0.00895 0.00000 0.00000 0.00207 52 3PX 0.00000 0.00000 -0.00275 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00275 0.00000 54 3PZ -0.00015 0.00188 0.00000 0.00000 0.00657 55 4XX 0.00000 -0.00015 0.00000 0.00000 -0.00049 56 4YY 0.00000 -0.00015 0.00000 0.00000 -0.00049 57 4ZZ -0.00014 0.00360 0.00000 0.00000 0.00744 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00061 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 36 37 38 39 40 36 3S 0.48856 37 3PX 0.00000 0.12921 38 3PY 0.00000 0.00000 0.12921 39 3PZ 0.00000 0.00000 0.00000 0.25352 40 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 41 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 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 B 1S 0.00025 0.00000 0.00000 -0.00273 0.00000 47 2S -0.00444 0.00000 0.00000 0.01608 -0.00010 48 2PX 0.00000 0.00134 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00134 0.00000 0.00000 50 2PZ 0.04502 0.00000 0.00000 0.05583 -0.00009 51 3S -0.02821 0.00000 0.00000 0.00226 -0.00003 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 0.00979 0.00000 0.00000 0.00779 0.00006 55 4XX -0.00170 0.00000 0.00000 -0.00334 0.00001 56 4YY -0.00170 0.00000 0.00000 -0.00334 0.00000 57 4ZZ 0.00847 0.00000 0.00000 0.00915 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00077 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00077 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00067 42 4ZZ 0.00009 0.00051 43 4XY 0.00000 0.00000 0.00049 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 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 0.00000 0.00100 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00100 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 0.00000 0.00000 0.00000 0.00000 0.00052 54 3PZ 0.00006 -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 -0.00032 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 B 1S 2.04321 47 2S 0.00018 0.18005 48 2PX 0.00000 0.00000 0.28477 49 2PY 0.00000 0.00000 0.00000 0.28477 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12482 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 0.07333 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 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 0.04948 54 3PZ 0.00000 0.00000 0.00000 0.00549 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 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 0.00172 57 4ZZ -0.00037 0.00275 58 4XY 0.00000 0.00000 0.00118 59 4XZ 0.00000 0.00000 0.00000 0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 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 0.16572 18 3PX 0.01324 19 3PY 0.00416 20 3PZ 0.00657 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.00643 24 3PY 0.01097 25 3PZ 0.00657 26 6 H 1S 0.50803 27 2S 0.16572 28 3PX 0.00643 29 3PY 0.01097 30 3PZ 0.00657 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80878 34 2PY 0.80878 35 2PZ 0.92303 36 3S 0.84750 37 3PX 0.43257 38 3PY 0.43257 39 3PZ 0.57287 40 4XX -0.01099 41 4YY -0.01099 42 4ZZ -0.01309 43 4XY 0.00459 44 4XZ 0.00812 45 4YZ 0.00812 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60233 49 2PY 0.60233 50 2PZ 0.31530 51 3S 0.33512 52 3PX 0.25532 53 3PY 0.25532 54 3PZ 0.04272 55 4XX 0.01262 56 4YY 0.01262 57 4ZZ 0.00904 58 4XY 0.00958 59 4XZ 0.00280 60 4YZ 0.00280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766725 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766725 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766725 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418969 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418969 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418969 7 N -0.027546 -0.027546 -0.027546 0.338484 0.338484 0.338484 8 B 0.417341 0.417341 0.417341 -0.017535 -0.017535 -0.017535 7 8 1 H -0.027546 0.417341 2 H -0.027546 0.417341 3 H -0.027546 0.417341 4 H 0.338484 -0.017535 5 H 0.338484 -0.017535 6 H 0.338484 -0.017535 7 N 6.475930 0.182852 8 B 0.182852 3.582062 Mulliken charges: 1 1 H -0.116965 2 H -0.116965 3 H -0.116965 4 H 0.302275 5 H 0.302275 6 H 0.302275 7 N -0.591597 8 B 0.035669 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315227 8 B -0.315227 APT charges: 1 1 H -0.235396 2 H -0.235398 3 H -0.235398 4 H 0.180581 5 H 0.180585 6 H 0.180585 7 N -0.363324 8 B 0.527762 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178426 8 B -0.178430 Electronic spatial extent (au): = 117.9531 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= -34.2962 YYYY= -34.2962 ZZZZ= -106.7225 XXXY= 0.0000 XXXZ= 0.7843 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5233 YYZZ= -23.5233 XXYZ= 0.0000 YYXZ= -0.7843 ZZXY= 0.0000 N-N= 4.043503398850D+01 E-N=-2.729566445194D+02 KE= 8.236639703093D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956809 2 O -6.674652 10.799454 3 O -0.947390 1.854138 4 O -0.547841 1.347938 5 O -0.547840 1.347939 6 O -0.503768 1.216546 7 O -0.346818 1.213964 8 O -0.266990 0.723206 9 O -0.266989 0.723206 10 V 0.028116 1.063503 11 V 0.105802 1.056158 12 V 0.105803 1.056156 13 V 0.185680 1.078842 14 V 0.220634 0.666554 15 V 0.220637 0.666554 16 V 0.249558 1.207397 17 V 0.455004 1.389704 18 V 0.455005 1.389703 19 V 0.478556 1.641496 20 V 0.652936 1.724207 21 V 0.652939 1.724200 22 V 0.668620 2.060998 23 V 0.788717 2.228197 24 V 0.801333 2.818013 25 V 0.801333 2.818008 26 V 0.887375 2.302772 27 V 0.956546 2.076314 28 V 0.956547 2.076313 29 V 0.999421 2.325141 30 V 1.184978 2.115828 31 V 1.184979 2.115828 32 V 1.441473 2.589151 33 V 1.549011 2.505687 34 V 1.549012 2.505686 35 V 1.660684 2.851518 36 V 1.760703 2.729966 37 V 1.760703 2.729966 38 V 2.005151 2.906544 39 V 2.086578 2.772312 40 V 2.180919 3.442019 41 V 2.180920 3.442017 42 V 2.270287 3.109387 43 V 2.270288 3.109387 44 V 2.294352 3.614714 45 V 2.443097 3.301698 46 V 2.443098 3.301698 47 V 2.447989 3.174359 48 V 2.691521 3.490054 49 V 2.691521 3.490054 50 V 2.724465 3.721893 51 V 2.906420 3.974059 52 V 2.906420 3.974059 53 V 3.040193 4.391612 54 V 3.163387 5.630188 55 V 3.218767 4.592805 56 V 3.218767 4.592804 57 V 3.401672 5.212721 58 V 3.401674 5.212721 59 V 3.637073 7.738858 60 V 4.113347 9.217324 Total kinetic energy from orbitals= 8.236639703093D+01 Exact polarizability: 24.110 0.000 24.110 0.000 0.000 22.954 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: NH3BH3 frequency 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 2.90375 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 2.29793 20 H 4 pz Ryd( 2p) 0.00031 2.37499 21 H 5 S Val( 1S) 0.56150 0.09976 22 H 5 S Ryd( 2S) 0.00110 0.55198 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 2.37499 26 H 6 S Val( 1S) 0.56150 0.09976 27 H 6 S Ryd( 2S) 0.00110 0.55198 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 2.37499 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 3.83675 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) 1.44429 -0.27996 38 N 7 py Ryd( 3p) 0.00046 0.76248 39 N 7 pz Val( 2p) 1.62711 -0.30118 40 N 7 pz Ryd( 3p) 0.00337 0.79996 41 N 7 dxy Ryd( 3d) 0.00029 2.38733 42 N 7 dxz Ryd( 3d) 0.00111 2.16250 43 N 7 dyz Ryd( 3d) 0.00111 2.16250 44 N 7 dx2y2 Ryd( 3d) 0.00029 2.38733 45 N 7 dz2 Ryd( 3d) 0.00004 2.30072 46 B 8 S Cor( 1S) 1.99948 -6.58902 47 B 8 S Val( 2S) 0.85099 0.04280 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 0.44952 52 B 8 py Val( 2p) 0.95392 0.11550 53 B 8 py Ryd( 3p) 0.00097 0.44953 54 B 8 pz Val( 2p) 0.40526 0.09575 55 B 8 pz Ryd( 3p) 0.00133 0.48330 56 B 8 dxy Ryd( 3d) 0.00093 1.98434 57 B 8 dxz Ryd( 3d) 0.00008 1.70339 58 B 8 dyz Ryd( 3d) 0.00008 1.70339 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98434 60 B 8 dz2 Ryd( 3d) 0.00143 1.93878 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05879 0.00000 1.05827 0.00052 1.05879 H 2 -0.05879 0.00000 1.05827 0.00052 1.05879 H 3 -0.05879 0.00000 1.05827 0.00052 1.05879 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 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( 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) 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. (1.99085) BD ( 1) H 1 - B 8 ( 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 8 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 8 ( 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 8 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 8 ( 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 8 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 7 ( 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 7 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 7 ( 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 7 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 7 ( 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 7 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) 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 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0434 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 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. (0.00014) 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 0.2970 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 0.2970 -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 0.2970 -0.0692 -0.1199 -0.9448 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 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 -0.0316 0.0000 0.0000 0.0000 0.0000 0.0350 0.6133 0.0000 0.0000 0.0000 0.0000 -0.1535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.9734 0.0000 0.2205 0.0000 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 0.0000 0.0000 -0.0258 -0.0560 0.0000 0.0000 -0.2205 0.0000 0.9734 0.0000 0.0000 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( 99.68%)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( 99.69%)d 0.00( 0.31%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 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 0.0000 0.0000 0.0000 0.0000 0.2436 0.0000 0.1269 0.0000 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 0.0000 0.0133 0.9614 0.0000 0.0000 -0.1269 0.0000 0.2436 0.0000 0.0000 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 0.0000 0.0000 0.0000 -0.0470 0.9660 0.0000 0.0000 0.0000 0.0000 0.2149 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( 1.81%)d54.30( 98.19%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 5.84%)d16.13( 94.16%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.61%)d61.16( 98.39%) 53. (0.00000) RY*(10) B 8 s( 0.75%)p 6.79( 5.07%)d99.99( 94.18%) 54. (0.00206) BD*( 1) H 1 - B 8 ( 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 8 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 8 ( 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 8 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 8 ( 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 8 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 7 ( 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 7 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 7 ( 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 7 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 7 ( 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 7 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) 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 0.0000 0.0000 0.0000 0.0000 -0.8029 0.0434 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.9175 0.0261 0.0000 0.0000 0.0000 0.0000 0.0507 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 8 75.4 0.0 -- -- -- 106.6 180.0 2.0 2. BD ( 1) H 2 - B 8 75.4 240.0 -- -- -- 106.6 60.0 2.0 3. BD ( 1) H 3 - B 8 75.4 120.0 -- -- -- 106.6 300.0 2.0 4. BD ( 1) H 4 - N 7 111.0 180.0 -- -- -- 67.3 0.0 1.7 5. BD ( 1) H 5 - N 7 111.0 300.0 -- -- -- 67.3 120.0 1.7 6. BD ( 1) H 6 - N 7 111.0 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 8 / 57. BD*( 1) H 4 - N 7 2.15 0.76 0.036 1. BD ( 1) H 1 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 8 / 59. BD*( 1) H 6 - N 7 2.15 0.76 0.036 2. BD ( 1) H 2 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 8 / 58. BD*( 1) H 5 - N 7 2.15 0.76 0.036 3. BD ( 1) H 3 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 7 / 44. RY*( 1) B 8 0.52 1.22 0.023 4. BD ( 1) H 4 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 7. BD ( 1) N 7 - B 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 57. BD*( 1) H 4 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 58. BD*( 1) H 5 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 59. BD*( 1) H 6 - 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 - B 8 1.99085 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 8 1.99085 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 8 1.99085 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 7 1.99648 -0.67477 60(g),44(v) 5. BD ( 1) H 5 - N 7 1.99648 -0.67477 60(g) 6. BD ( 1) H 6 - N 7 1.99648 -0.67477 60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59796 57(g),58(g),59(g),22(v) 26(v),30(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 0.00014 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 2.47508 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 2.47508 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 0.71999 23. RY*( 2) H 4 0.00022 2.29793 24. RY*( 3) H 4 0.00021 2.15137 25. RY*( 4) H 4 0.00001 2.96012 26. RY*( 1) H 5 0.00119 0.71999 27. RY*( 2) H 5 0.00022 2.29792 28. RY*( 3) H 5 0.00021 2.15137 29. RY*( 4) H 5 0.00001 2.96012 30. RY*( 1) H 6 0.00119 0.71999 31. RY*( 2) H 6 0.00022 2.29792 32. RY*( 3) H 6 0.00021 2.15137 33. RY*( 4) H 6 0.00001 2.96012 34. RY*( 1) N 7 0.00048 1.25773 35. RY*( 2) N 7 0.00032 2.28892 36. RY*( 3) N 7 0.00032 2.28891 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 0.76437 41. RY*( 8) N 7 0.00000 0.76437 42. RY*( 9) N 7 0.00000 2.25287 43. RY*( 10) N 7 0.00000 2.29890 44. RY*( 1) B 8 0.00100 0.54823 45. RY*( 2) B 8 0.00100 0.54823 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 1.95200 50. RY*( 7) B 8 0.00000 1.63810 51. RY*( 8) B 8 0.00000 1.63079 52. RY*( 9) B 8 0.00000 1.94468 53. RY*( 10) B 8 0.00000 1.83580 54. BD*( 1) H 1 - B 8 0.00206 0.48688 55. BD*( 1) H 2 - B 8 0.00206 0.48688 56. BD*( 1) H 3 - B 8 0.00206 0.48688 57. BD*( 1) H 4 - N 7 0.00812 0.41800 58. BD*( 1) H 5 - N 7 0.00812 0.41800 59. BD*( 1) H 6 - N 7 0.00812 0.41800 60. BD*( 1) N 7 - B 8 0.00526 0.26754 ------------------------------- 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 --- -0.0574 -0.0501 -0.0075 21.6276 21.6377 40.3839 Low frequencies --- 265.9973 632.3725 640.1275 Diagonal vibrational polarizability: 2.5455415 2.5455541 5.0198350 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 -- 265.9815 632.3725 640.1272 Red. masses -- 1.0078 4.9953 1.0452 Frc consts -- 0.0420 1.1769 0.2523 IR Inten -- 0.0000 13.9877 3.5367 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 7 0.00 0.00 0.00 0.00 0.00 0.36 0.00 0.05 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.00 0.03 0.00 4 5 6 E E E Frequencies -- 640.1289 1069.4782 1069.4785 Red. masses -- 1.0452 1.3346 1.3346 Frc consts -- 0.2523 0.8994 0.8994 IR Inten -- 3.5391 40.5386 40.5359 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 -0.54 -0.14 0.06 -0.32 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 7 0.05 0.00 0.00 0.00 -0.11 0.00 -0.11 0.00 0.00 8 5 0.03 0.00 0.00 0.00 0.14 0.00 0.14 0.00 0.00 7 8 9 A E E Frequencies -- 1196.7302 1203.5996 1203.6000 Red. masses -- 1.1453 1.0609 1.0609 Frc consts -- 0.9664 0.9055 0.9055 IR Inten -- 108.9904 3.4946 3.4955 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 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 8 5 0.00 0.00 -0.11 0.00 -0.07 0.00 -0.07 0.00 0.00 10 11 12 A E E Frequencies -- 1330.1265 1676.6294 1676.6295 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2293 1.7482 1.7482 IR Inten -- 113.6235 27.5379 27.5378 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 0.01 3 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 0.01 4 1 -0.21 0.00 0.53 0.00 0.75 0.00 -0.15 0.00 0.29 5 1 0.11 -0.18 0.53 0.39 0.08 0.25 0.52 0.39 -0.14 6 1 0.11 0.18 0.53 -0.39 0.08 -0.25 0.52 -0.39 -0.14 7 7 0.00 0.00 -0.11 0.00 -0.06 0.00 -0.06 0.00 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 E E Frequencies -- 2470.4004 2530.4213 2530.4218 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6742 4.2163 4.2163 IR Inten -- 67.2637 231.3380 231.3085 Atom AN X Y Z X Y Z X Y Z 1 1 0.56 0.00 0.15 0.00 -0.01 0.00 0.78 0.00 0.22 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 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 0.00 -0.10 0.00 -0.10 0.00 0.00 16 17 18 A E E Frequencies -- 3462.5396 3579.4145 3579.4150 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2546 8.2439 8.2439 IR Inten -- 2.5088 27.9232 27.9233 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 7 0.00 0.00 -0.04 -0.08 0.00 0.00 0.00 -0.08 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 -- 24.56479 103.13192 103.13192 X 0.00000 -0.53039 0.84775 Y 0.00000 0.84775 0.53039 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52593 0.83984 0.83984 Rotational constants (GHZ): 73.46863 17.49935 17.49935 Zero-point vibrational energy 183970.7 (Joules/Mol) 43.97005 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.69 909.84 921.00 921.00 1538.74 (Kelvin) 1538.74 1721.83 1731.71 1731.71 1913.75 2412.29 2412.29 3554.35 3640.71 3640.71 4981.82 5149.97 5149.97 Zero-point correction= 0.070071 (Hartree/Particle) Thermal correction to Energy= 0.073910 Thermal correction to Enthalpy= 0.074854 Thermal correction to Gibbs Free Energy= 0.047612 Sum of electronic and zero-point Energies= -83.154620 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177079 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.002 57.337 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.602 6.040 3.091 Vibration 1 0.672 1.735 1.622 Q Log10(Q) Ln(Q) Total Bot 0.125936D-21 -21.899850 -50.426268 Total V=0 0.213983D+11 10.330379 23.786576 Vib (Bot) 0.959692D-32 -32.017868 -73.723866 Vib (Bot) 1 0.728077D+00 -0.137823 -0.317348 Vib (V=0) 0.163065D+01 0.212361 0.488979 Vib (V=0) 1 0.138323D+01 0.140895 0.324422 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192874D+04 3.285275 7.564625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001347 0.000112856 0.000044895 2 1 0.000096712 -0.000057577 0.000044850 3 1 -0.000098059 -0.000055245 0.000044850 4 1 -0.000000359 -0.000101601 -0.000058167 5 1 0.000087963 0.000050432 -0.000057970 6 1 -0.000087604 0.000051053 -0.000057970 7 7 0.000000000 0.000000032 0.000083378 8 5 0.000000000 0.000000049 -0.000043867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112856 RMS 0.000062576 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 --- 0.00270 0.01764 0.01764 0.04248 0.05834 Eigenvalues --- 0.05834 0.08909 0.08909 0.12363 0.14028 Eigenvalues --- 0.14028 0.19822 0.30436 0.50811 0.50811 Eigenvalues --- 0.61184 0.94699 0.94700 Angle between quadratic step and forces= 49.48 degrees. ClnCor: largest displacement from symmetrization is 4.55D-06 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 2. TrRot= 0.000000 0.000000 0.000006 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 0.00013 0.00013 0.00013 Y1 -2.21284 0.00011 0.00000 0.00046 0.00046 -2.21237 Z1 -2.34656 0.00004 0.00000 0.00057 0.00057 -2.34599 X2 -1.91637 0.00010 0.00000 0.00034 0.00034 -1.91604 Y2 1.10642 -0.00006 0.00000 -0.00035 -0.00035 1.10607 Z2 -2.34656 0.00004 0.00000 0.00057 0.00057 -2.34599 X3 1.91637 -0.00010 0.00000 -0.00047 -0.00047 1.91591 Y3 1.10642 -0.00006 0.00000 -0.00012 -0.00012 1.10630 Z3 -2.34656 0.00004 0.00000 0.00057 0.00057 -2.34599 X4 0.00000 0.00000 0.00000 0.00016 0.00016 0.00016 Y4 1.79667 -0.00010 0.00000 -0.00014 -0.00014 1.79654 Z4 2.07264 -0.00006 0.00000 -0.00062 -0.00061 2.07202 X5 -1.55597 0.00009 0.00000 0.00004 0.00004 -1.55593 Y5 -0.89834 0.00005 0.00000 0.00021 0.00021 -0.89813 Z5 2.07264 -0.00006 0.00000 -0.00062 -0.00061 2.07202 X6 1.55597 -0.00009 0.00000 -0.00020 -0.00020 1.55577 Y6 -0.89834 0.00005 0.00000 -0.00007 -0.00007 -0.89841 Z6 2.07264 -0.00006 0.00000 -0.00062 -0.00061 2.07202 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 1.38189 0.00008 0.00000 -0.00022 -0.00021 1.38168 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 -1.77029 -0.00004 0.00000 0.00032 0.00032 -1.76997 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000612 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-1.748898D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-134|Freq|RB3LYP|6-31G(d,p)|B1H6N1|KM816|08- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| NH3BH3 frequency||0,1|H,0.,-1.170983,-1.241748|H,-1.0141010254,0.58549 15,-1.241748|H,1.0141010254,0.5854915,-1.241748|H,0.,0.950759,1.096792 |H,-0.8233814469,-0.4753795,1.096792|H,0.8233814469,-0.4753795,1.09679 2|N,0.,0.,0.731265|B,0.,0.,-0.936798||Version=EM64W-G09RevD.01|State=1 -A|HF=-83.2246903|RMSD=5.597e-009|RMSF=6.258e-005|ZeroPoint=0.0700707| Thermal=0.0739101|Dipole=0.,0.,2.1894982|DipoleDeriv=-0.1045689,-0.000 0049,-0.0000103,0.0000064,-0.4051313,-0.0880618,-0.0000094,0.0138281,- 0.1964871,-0.3300112,0.1301328,-0.0762359,0.1301561,-0.1797098,0.04402 73,0.0119929,-0.0069132,-0.1964724,-0.3300099,-0.1301449,0.0762462,-0. 1301456,-0.1797111,0.0440094,-0.0119835,-0.0069294,-0.1964724,0.203804 8,-0.0000011,0.0000012,0.0000001,0.1719087,-0.0372314,-0.0000056,-0.06 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EINSTEIN Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 08 15:09:11 2018.