Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8284. 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 15-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_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 freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0.95073 -1.09687 H 0.82336 -0.47536 -1.09687 H -0.82336 -0.47536 -1.09687 H 0. -1.17098 1.24186 H 1.0141 0.58549 1.24186 H -1.0141 0.58549 1.24186 B 0. 0. 0.93678 N 0. 0. -0.73127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950730 -1.096869 2 1 0 0.823356 -0.475365 -1.096869 3 1 0 -0.823356 -0.475365 -1.096869 4 1 0 0.000000 -1.170977 1.241862 5 1 0 1.014096 0.585489 1.241862 6 1 0 -1.014096 0.585489 1.241862 7 5 0 0.000000 0.000000 0.936782 8 7 0 0.000000 0.000000 -0.731270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646713 0.000000 3 H 1.646713 1.646713 0.000000 4 H 3.157738 2.575162 2.575162 0.000000 5 H 2.575162 2.575162 3.157738 2.028192 0.000000 6 H 2.575162 3.157738 2.575162 2.028192 2.028192 7 B 2.244911 2.244911 2.244911 1.210067 1.210067 8 N 1.018602 1.018602 1.018602 2.294436 2.294436 6 7 8 6 H 0.000000 7 B 1.210067 0.000000 8 N 2.294436 1.668051 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950730 1.096869 2 1 0 -0.823356 -0.475365 1.096869 3 1 0 0.823356 -0.475365 1.096869 4 1 0 0.000000 -1.170977 -1.241862 5 1 0 -1.014096 0.585489 -1.241862 6 1 0 1.014096 0.585489 -1.241862 7 5 0 0.000000 0.000000 -0.936782 8 7 0 0.000000 0.000000 0.731269 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4708615 17.4987251 17.4987251 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4346333605 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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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 (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2246900830 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 symmetry-blocked form, NReq=2562281. 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= 9.67D-09 3.38D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.74D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.40D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.73 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41344 -6.67466 -0.94740 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34684 -0.26698 -0.26698 Alpha virt. eigenvalues -- 0.02811 0.10579 0.10579 0.18569 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65295 0.65295 0.66862 0.78874 0.80132 Alpha virt. eigenvalues -- 0.80132 0.88736 0.95653 0.95653 0.99942 Alpha virt. eigenvalues -- 1.18499 1.18499 1.44145 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66064 1.76072 1.76072 2.00518 2.08659 Alpha virt. eigenvalues -- 2.18095 2.18095 2.27022 2.27022 2.29432 Alpha virt. eigenvalues -- 2.44304 2.44304 2.44808 2.69150 2.69150 Alpha virt. eigenvalues -- 2.72457 2.90638 2.90638 3.04013 3.16334 Alpha virt. eigenvalues -- 3.21876 3.21876 3.40166 3.40166 3.63708 Alpha virt. eigenvalues -- 4.11332 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41344 -6.67466 -0.94740 -0.54784 -0.54784 1 1 H 1S 0.00022 0.00012 0.13831 0.00000 0.27403 2 2S -0.00040 0.00134 0.01201 0.00000 0.15459 3 3PX 0.00000 0.00000 0.00000 0.01217 0.00000 4 3PY 0.00008 -0.00013 -0.01846 0.00000 -0.00935 5 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 6 2 H 1S 0.00022 0.00012 0.13831 -0.23731 -0.13701 7 2S -0.00040 0.00134 0.01201 -0.13388 -0.07730 8 3PX -0.00007 0.00011 0.01599 -0.00397 -0.00932 9 3PY -0.00004 0.00007 0.00923 -0.00932 0.00679 10 3PZ 0.00003 -0.00023 -0.00528 0.00567 0.00327 11 3 H 1S 0.00022 0.00012 0.13831 0.23731 -0.13701 12 2S -0.00040 0.00134 0.01201 0.13388 -0.07730 13 3PX 0.00007 -0.00011 -0.01599 -0.00397 0.00932 14 3PY -0.00004 0.00007 0.00923 0.00932 0.00679 15 3PZ 0.00003 -0.00023 -0.00528 -0.00567 0.00327 16 4 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02018 17 2S 0.00008 0.00506 0.00792 0.00000 -0.01935 18 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 19 3PY 0.00001 0.00030 0.00134 0.00000 -0.00045 20 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 21 5 H 1S 0.00004 -0.00063 0.00783 -0.01748 0.01009 22 2S 0.00008 0.00506 0.00792 -0.01675 0.00967 23 3PX 0.00001 0.00026 0.00116 -0.00011 0.00059 24 3PY -0.00001 -0.00015 -0.00067 0.00059 0.00057 25 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 26 6 H 1S 0.00004 -0.00063 0.00783 0.01748 0.01009 27 2S 0.00008 0.00506 0.00792 0.01675 0.00967 28 3PX -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 29 3PY -0.00001 -0.00015 -0.00067 -0.00059 0.00057 30 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 31 7 B 1S -0.00001 0.99298 -0.02703 0.00000 0.00000 32 2S -0.00017 0.05630 0.03784 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.04741 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.04741 35 2PZ 0.00021 0.00146 0.04152 0.00000 0.00000 36 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00181 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00181 39 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 40 4XX 0.00000 -0.00921 -0.00343 0.00000 0.00079 41 4YY 0.00000 -0.00921 -0.00343 0.00000 -0.00079 42 4ZZ 0.00046 -0.00924 0.01344 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00730 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00730 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42801 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.49483 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.49483 50 2PZ 0.00085 0.00036 0.06396 0.00000 0.00000 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.25311 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.25311 54 3PZ -0.00033 -0.00170 0.02086 0.00000 0.00000 55 4XX -0.00828 -0.00020 -0.00880 0.00000 -0.01243 56 4YY -0.00828 -0.00020 -0.00880 0.00000 0.01243 57 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.01435 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.01946 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01946 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50377 -0.34684 -0.26698 -0.26698 0.02811 1 1 H 1S 0.06602 0.04112 -0.06625 0.00000 -0.06482 2 2S 0.03296 0.06123 -0.06972 0.00000 -0.84307 3 3PX 0.00000 0.00000 0.00000 -0.00172 0.00000 4 3PY -0.00612 -0.00294 0.00110 0.00000 -0.01190 5 3PZ 0.00819 0.00995 -0.00226 0.00000 -0.00242 6 2 H 1S 0.06602 0.04112 0.03312 0.05737 -0.06482 7 2S 0.03296 0.06123 0.03486 0.06038 -0.84307 8 3PX 0.00530 0.00254 0.00122 0.00039 0.01031 9 3PY 0.00306 0.00147 -0.00102 0.00122 0.00595 10 3PZ 0.00819 0.00995 0.00113 0.00196 -0.00242 11 3 H 1S 0.06602 0.04112 0.03312 -0.05737 -0.06482 12 2S 0.03296 0.06123 0.03486 -0.06038 -0.84307 13 3PX -0.00530 -0.00254 -0.00122 0.00039 -0.01031 14 3PY 0.00306 0.00147 -0.00102 -0.00122 0.00595 15 3PZ 0.00819 0.00995 0.00113 -0.00196 -0.00242 16 4 H 1S -0.10018 0.13725 -0.27186 0.00000 0.01760 17 2S -0.07594 0.14668 -0.31811 0.00000 -0.10493 18 3PX 0.00000 0.00000 0.00000 0.00542 0.00000 19 3PY -0.00732 0.00599 -0.00558 0.00000 0.00167 20 3PZ -0.00295 -0.00065 -0.00495 0.00000 -0.00459 21 5 H 1S -0.10018 0.13725 0.13593 -0.23544 0.01760 22 2S -0.07594 0.14668 0.15906 -0.27549 -0.10493 23 3PX -0.00634 0.00519 0.00477 -0.00283 0.00144 24 3PY 0.00366 -0.00299 0.00267 0.00477 -0.00083 25 3PZ -0.00295 -0.00065 0.00248 -0.00429 -0.00459 26 6 H 1S -0.10018 0.13725 0.13593 0.23544 0.01760 27 2S -0.07594 0.14668 0.15906 0.27549 -0.10493 28 3PX 0.00634 -0.00519 -0.00477 -0.00283 -0.00144 29 3PY 0.00366 -0.00299 0.00267 -0.00477 -0.00083 30 3PZ -0.00295 -0.00065 0.00248 0.00429 -0.00459 31 7 B 1S 0.16042 -0.09552 0.00000 0.00000 -0.01376 32 2S -0.24180 0.16418 0.00000 0.00000 0.01914 33 2PX 0.00000 0.00000 0.00000 0.37435 0.00000 34 2PY 0.00000 0.00000 0.37435 0.00000 0.00000 35 2PZ -0.07409 -0.23494 0.00000 0.00000 -0.11811 36 3S -0.15362 0.13999 0.00000 0.00000 0.21144 37 3PX 0.00000 0.00000 0.00000 0.15729 0.00000 38 3PY 0.00000 0.00000 0.15729 0.00000 0.00000 39 3PZ -0.01272 -0.04995 0.00000 0.00000 -0.22367 40 4XX 0.00312 0.01772 0.02099 0.00000 -0.00123 41 4YY 0.00312 0.01772 -0.02099 0.00000 -0.00123 42 4ZZ -0.01028 -0.03163 0.00000 0.00000 -0.00569 43 4XY 0.00000 0.00000 0.00000 0.02424 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00597 0.00000 45 4YZ 0.00000 0.00000 -0.00597 0.00000 0.00000 46 8 N 1S 0.01265 0.05033 0.00000 0.00000 -0.13142 47 2S -0.02584 -0.12067 0.00000 0.00000 0.19937 48 2PX 0.00000 0.00000 0.00000 -0.07187 0.00000 49 2PY 0.00000 0.00000 -0.07187 0.00000 0.00000 50 2PZ 0.39118 0.38001 0.00000 0.00000 0.16053 51 3S -0.05284 -0.22895 0.00000 0.00000 1.77332 52 3PX 0.00000 0.00000 0.00000 -0.02331 0.00000 53 3PY 0.00000 0.00000 -0.02331 0.00000 0.00000 54 3PZ 0.24653 0.25599 0.00000 0.00000 0.30138 55 4XX 0.00144 -0.00033 0.00554 0.00000 -0.04114 56 4YY 0.00144 -0.00033 -0.00554 0.00000 -0.04114 57 4ZZ -0.00291 0.01054 0.00000 0.00000 -0.02853 58 4XY 0.00000 0.00000 0.00000 0.00640 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.01586 0.00000 60 4YZ 0.00000 0.00000 -0.01586 0.00000 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10579 0.10579 0.18569 0.22063 0.22063 1 1 H 1S 0.00000 0.13877 -0.04231 0.00000 -0.05443 2 2S 0.00000 1.57184 -0.43321 0.00000 -0.10312 3 3PX 0.00816 0.00000 0.00000 -0.00143 0.00000 4 3PY 0.00000 0.00463 -0.00205 0.00000 -0.00099 5 3PZ 0.00000 0.00572 0.00399 0.00000 -0.01848 6 2 H 1S 0.12018 -0.06939 -0.04231 0.04714 0.02722 7 2S 1.36125 -0.78592 -0.43321 0.08930 0.05156 8 3PX -0.00143 0.00554 0.00178 -0.00110 0.00019 9 3PY -0.00554 -0.00497 0.00103 0.00019 -0.00132 10 3PZ 0.00495 -0.00286 0.00399 0.01600 0.00924 11 3 H 1S -0.12018 -0.06939 -0.04231 -0.04714 0.02722 12 2S -1.36125 -0.78592 -0.43321 -0.08930 0.05156 13 3PX -0.00143 -0.00554 -0.00178 -0.00110 -0.00019 14 3PY 0.00554 -0.00497 0.00103 -0.00019 -0.00132 15 3PZ -0.00495 -0.00286 0.00399 -0.01600 0.00924 16 4 H 1S 0.00000 -0.00731 0.04525 0.00000 0.10420 17 2S 0.00000 0.02714 0.31439 0.00000 1.89428 18 3PX -0.00215 0.00000 0.00000 0.01724 0.00000 19 3PY 0.00000 0.00041 -0.00391 0.00000 -0.00004 20 3PZ 0.00000 0.00358 0.01322 0.00000 -0.00017 21 5 H 1S 0.00633 0.00366 0.04525 0.09024 -0.05210 22 2S -0.02351 -0.01357 0.31439 1.64049 -0.94714 23 3PX -0.00085 0.00075 -0.00338 0.00428 0.00748 24 3PY -0.00075 0.00172 0.00195 0.00748 0.01292 25 3PZ -0.00310 -0.00179 0.01322 -0.00015 0.00009 26 6 H 1S -0.00633 0.00366 0.04525 -0.09024 -0.05210 27 2S 0.02351 -0.01357 0.31439 -1.64049 -0.94714 28 3PX -0.00085 -0.00075 0.00338 0.00428 -0.00748 29 3PY 0.00075 0.00172 0.00195 -0.00748 0.01292 30 3PZ 0.00310 -0.00179 0.01322 0.00015 0.00009 31 7 B 1S 0.00000 0.00000 -0.03314 0.00000 0.00000 32 2S 0.00000 0.00000 0.02367 0.00000 0.00000 33 2PX 0.03246 0.00000 0.00000 0.30284 0.00000 34 2PY 0.00000 -0.03246 0.00000 0.00000 0.30284 35 2PZ 0.00000 0.00000 0.36095 0.00000 0.00000 36 3S 0.00000 0.00000 0.17001 0.00000 0.00000 37 3PX -0.14036 0.00000 0.00000 1.89327 0.00000 38 3PY 0.00000 0.14036 0.00000 0.00000 1.89327 39 3PZ 0.00000 0.00000 1.36290 0.00000 0.00000 40 4XX 0.00000 -0.00413 0.01402 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-0.00001 0.00001 41 4YY -0.00027 -0.00079 -0.00001 -0.00001 -0.00001 42 4ZZ -0.00074 -0.00269 -0.00002 -0.00001 -0.00001 43 4XY 0.00298 0.00116 0.00003 0.00000 0.00002 44 4XZ 0.00035 0.00014 0.00000 0.00001 -0.00001 45 4YZ 0.00012 0.00005 0.00001 0.00000 0.00000 46 8 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 48 2PX -0.00002 -0.00058 0.00000 0.00000 0.00000 49 2PY -0.00001 -0.00019 0.00000 0.00000 0.00000 50 2PZ -0.00007 -0.00260 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 52 3PX -0.00010 -0.00059 0.00000 0.00000 0.00000 53 3PY -0.00003 -0.00020 0.00000 0.00000 0.00000 54 3PZ -0.00194 -0.00992 0.00002 0.00001 0.00011 55 4XX 0.00000 0.00006 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00011 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00003 0.00027 0.00000 0.00000 0.00000 60 4YZ 0.00001 0.00009 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 B 1S 2.04321 32 2S 0.00018 0.18005 33 2PX 0.00000 0.00000 0.28477 34 2PY 0.00000 0.00000 0.00000 0.28477 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12482 36 3S -0.02516 0.09820 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07333 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 40 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00393 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 -0.00005 0.00000 0.00000 -0.00094 47 2S -0.00001 0.00050 0.00000 0.00000 0.01636 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ -0.00022 0.00729 0.00000 0.00000 0.04450 51 3S 0.00025 -0.00443 0.00000 0.00000 0.04502 52 3PX 0.00000 0.00000 0.00134 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00134 0.00000 54 3PZ -0.00273 0.01608 0.00000 0.00000 0.05583 55 4XX 0.00000 -0.00010 0.00000 0.00000 -0.00010 56 4YY 0.00000 -0.00010 0.00000 0.00000 -0.00010 57 4ZZ -0.00005 0.00089 0.00000 0.00000 -0.00162 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00100 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00100 0.00000 36 37 38 39 40 36 3S 0.08853 37 3PX 0.00000 0.04949 38 3PY 0.00000 0.00000 0.04949 39 3PZ 0.00000 0.00000 0.00000 0.00549 40 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 41 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 42 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00059 0.00000 0.00000 -0.00015 0.00000 47 2S -0.00895 0.00000 0.00000 0.00188 -0.00015 48 2PX 0.00000 -0.00275 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00275 0.00000 0.00000 50 2PZ 0.00206 0.00000 0.00000 0.00656 -0.00049 51 3S -0.02821 0.00000 0.00000 0.00978 -0.00170 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00226 0.00000 0.00000 0.00778 -0.00334 55 4XX -0.00003 0.00000 0.00000 0.00006 0.00001 56 4YY -0.00003 0.00000 0.00000 0.00006 0.00000 57 4ZZ 0.00108 0.00000 0.00000 -0.00032 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00052 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00052 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00037 0.00274 43 4XY 0.00000 0.00000 0.00118 44 4XZ 0.00000 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00360 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00061 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00061 50 2PZ -0.00049 0.00744 0.00000 0.00000 0.00000 51 3S -0.00170 0.00847 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00077 54 3PZ -0.00334 0.00915 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 N 1S 2.05991 47 2S -0.02647 0.39926 48 2PX 0.00000 0.00000 0.50005 49 2PY 0.00000 0.00000 0.00000 0.50005 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60305 51 3S -0.03326 0.33385 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20258 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.48857 52 3PX 0.00000 0.12921 53 3PY 0.00000 0.00000 0.12921 54 3PZ 0.00000 0.00000 0.00000 0.25350 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00067 57 4ZZ 0.00009 0.00051 58 4XY 0.00000 0.00000 0.00049 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16572 3 3PX 0.00416 4 3PY 0.01324 5 3PZ 0.00657 6 2 H 1S 0.50803 7 2S 0.16572 8 3PX 0.01097 9 3PY 0.00643 10 3PZ 0.00657 11 3 H 1S 0.50803 12 2S 0.16572 13 3PX 0.01097 14 3PY 0.00643 15 3PZ 0.00657 16 4 H 1S 0.52245 17 2S 0.58890 18 3PX 0.00107 19 3PY 0.00363 20 3PZ 0.00090 21 5 H 1S 0.52245 22 2S 0.58890 23 3PX 0.00299 24 3PY 0.00171 25 3PZ 0.00090 26 6 H 1S 0.52245 27 2S 0.58890 28 3PX 0.00299 29 3PY 0.00171 30 3PZ 0.00090 31 7 B 1S 1.99158 32 2S 0.51484 33 2PX 0.60231 34 2PY 0.60231 35 2PZ 0.31531 36 3S 0.33512 37 3PX 0.25534 38 3PY 0.25534 39 3PZ 0.04271 40 4XX 0.01262 41 4YY 0.01262 42 4ZZ 0.00904 43 4XY 0.00958 44 4XZ 0.00281 45 4YZ 0.00281 46 8 N 1S 1.99170 47 2S 0.78805 48 2PX 0.80878 49 2PY 0.80878 50 2PZ 0.92301 51 3S 0.84751 52 3PX 0.43257 53 3PY 0.43257 54 3PZ 0.57286 55 4XX -0.01099 56 4YY -0.01099 57 4ZZ -0.01309 58 4XY 0.00459 59 4XZ 0.00812 60 4YZ 0.00812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418976 -0.021360 -0.021360 0.003399 -0.001439 -0.001439 2 H -0.021360 0.418976 -0.021360 -0.001439 -0.001439 0.003399 3 H -0.021360 -0.021360 0.418976 -0.001439 0.003399 -0.001439 4 H 0.003399 -0.001439 -0.001439 0.766719 -0.020039 -0.020039 5 H -0.001439 -0.001439 0.003399 -0.020039 0.766719 -0.020039 6 H -0.001439 0.003399 -0.001439 -0.020039 -0.020039 0.766719 7 B -0.017534 -0.017534 -0.017534 0.417337 0.417337 0.417337 8 N 0.338483 0.338483 0.338483 -0.027537 -0.027537 -0.027537 7 8 1 H -0.017534 0.338483 2 H -0.017534 0.338483 3 H -0.017534 0.338483 4 H 0.417337 -0.027537 5 H 0.417337 -0.027537 6 H 0.417337 -0.027537 7 B 3.582079 0.182851 8 N 0.182851 6.475907 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116961 5 H -0.116961 6 H -0.116961 7 B 0.035660 8 N -0.591597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315223 8 N 0.315223 APT charges: 1 1 H 0.180569 2 H 0.180574 3 H 0.180574 4 H -0.235403 5 H -0.235401 6 H -0.235401 7 B 0.527742 8 N -0.363266 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178463 8 N 0.178450 Electronic spatial extent (au): = 117.9570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5657 Tot= 5.5657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5754 YY= -15.5754 ZZ= -16.1078 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1775 YY= 0.1775 ZZ= -0.3549 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5917 ZZZ= 18.3964 XYY= 0.0000 XXY= -1.5917 XXZ= 8.1090 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1090 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2967 YYYY= -34.2967 ZZZZ= -106.7278 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4322 XXZZ= -23.5242 YYZZ= -23.5242 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043463336054D+01 E-N=-2.729557037159D+02 KE= 8.236630788121D+01 Symmetry A' KE= 7.822403226055D+01 Symmetry A" KE= 4.142275620664D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413443 21.956809 2 (A1)--O -6.674658 10.799455 3 (A1)--O -0.947403 1.854137 4 (E)--O -0.547841 1.347954 5 (E)--O -0.547841 1.347954 6 (A1)--O -0.503775 1.216609 7 (A1)--O -0.346835 1.213868 8 (E)--O -0.266977 0.723184 9 (E)--O -0.266977 0.723184 10 (A1)--V 0.028110 1.063500 11 (E)--V 0.105795 1.056178 12 (E)--V 0.105795 1.056178 13 (A1)--V 0.185693 1.078909 14 (E)--V 0.220631 0.666576 15 (E)--V 0.220631 0.666576 16 (A1)--V 0.249552 1.207359 17 (E)--V 0.455010 1.389730 18 (E)--V 0.455010 1.389730 19 (A1)--V 0.478554 1.641519 20 (E)--V 0.652947 1.724189 21 (E)--V 0.652947 1.724189 22 (A1)--V 0.668621 2.060828 23 (A1)--V 0.788737 2.228384 24 (E)--V 0.801323 2.818000 25 (E)--V 0.801323 2.818000 26 (A1)--V 0.887359 2.302763 27 (E)--V 0.956527 2.076284 28 (E)--V 0.956527 2.076284 29 (A1)--V 0.999423 2.325120 30 (E)--V 1.184987 2.115842 31 (E)--V 1.184987 2.115842 32 (A1)--V 1.441450 2.589116 33 (E)--V 1.548962 2.505643 34 (E)--V 1.548962 2.505643 35 (A1)--V 1.660641 2.851450 36 (E)--V 1.760725 2.729973 37 (E)--V 1.760725 2.729973 38 (A2)--V 2.005175 2.906577 39 (A2)--V 2.086591 2.772313 40 (E)--V 2.180953 3.442120 41 (E)--V 2.180953 3.442120 42 (E)--V 2.270217 3.109275 43 (E)--V 2.270217 3.109275 44 (A1)--V 2.294320 3.614691 45 (E)--V 2.443039 3.301588 46 (E)--V 2.443039 3.301588 47 (A1)--V 2.448082 3.174426 48 (E)--V 2.691501 3.490026 49 (E)--V 2.691501 3.490026 50 (A1)--V 2.724566 3.722011 51 (E)--V 2.906379 3.974041 52 (E)--V 2.906379 3.974041 53 (A1)--V 3.040133 4.391565 54 (A1)--V 3.163344 5.630229 55 (E)--V 3.218755 4.592557 56 (E)--V 3.218755 4.592557 57 (E)--V 3.401655 5.212840 58 (E)--V 3.401655 5.212840 59 (A1)--V 3.637079 7.738813 60 (A1)--V 4.113323 9.217378 Total kinetic energy from orbitals= 8.236630788121D+01 Exact polarizability: 24.110 0.000 24.110 0.000 0.000 22.955 Approx polarizability: 31.244 0.000 31.244 0.000 0.000 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 freq 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 2.29791 4 H 1 py Ryd( 2p) 0.00056 2.91461 5 H 1 pz Ryd( 2p) 0.00031 2.37503 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) 0.00048 2.76044 9 H 2 py Ryd( 2p) 0.00031 2.45209 10 H 2 pz Ryd( 2p) 0.00031 2.37503 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 2.76044 14 H 3 py Ryd( 2p) 0.00031 2.45209 15 H 3 pz Ryd( 2p) 0.00031 2.37503 16 H 4 S Val( 1S) 1.05826 0.04387 17 H 4 S Ryd( 2S) 0.00014 0.80213 18 H 4 px Ryd( 2p) 0.00001 2.33159 19 H 4 py Ryd( 2p) 0.00029 2.90368 20 H 4 pz Ryd( 2p) 0.00008 2.33624 21 H 5 S Val( 1S) 1.05826 0.04387 22 H 5 S Ryd( 2S) 0.00014 0.80213 23 H 5 px Ryd( 2p) 0.00022 2.76066 24 H 5 py Ryd( 2p) 0.00008 2.47462 25 H 5 pz Ryd( 2p) 0.00008 2.33624 26 H 6 S Val( 1S) 1.05826 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80213 28 H 6 px Ryd( 2p) 0.00022 2.76066 29 H 6 py Ryd( 2p) 0.00008 2.47462 30 H 6 pz Ryd( 2p) 0.00008 2.33624 31 B 7 S Cor( 1S) 1.99948 -6.58903 32 B 7 S Val( 2S) 0.85099 0.04279 33 B 7 S Ryd( 3S) 0.00019 0.80496 34 B 7 S Ryd( 4S) 0.00001 3.57323 35 B 7 px Val( 2p) 0.95393 0.11549 36 B 7 px Ryd( 3p) 0.00097 0.44954 37 B 7 py Val( 2p) 0.95393 0.11549 38 B 7 py Ryd( 3p) 0.00097 0.44954 39 B 7 pz Val( 2p) 0.40528 0.09576 40 B 7 pz Ryd( 3p) 0.00133 0.48329 41 B 7 dxy Ryd( 3d) 0.00093 1.98422 42 B 7 dxz Ryd( 3d) 0.00008 1.70346 43 B 7 dyz Ryd( 3d) 0.00008 1.70346 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98422 45 B 7 dz2 Ryd( 3d) 0.00143 1.93872 46 N 8 S Cor( 1S) 1.99973 -14.26089 47 N 8 S Val( 2S) 1.43848 -0.67188 48 N 8 S Ryd( 3S) 0.00104 1.39021 49 N 8 S Ryd( 4S) 0.00000 3.83673 50 N 8 px Val( 2p) 1.44429 -0.27997 51 N 8 px Ryd( 3p) 0.00046 0.76248 52 N 8 py Val( 2p) 1.44429 -0.27997 53 N 8 py Ryd( 3p) 0.00046 0.76248 54 N 8 pz Val( 2p) 1.62709 -0.30119 55 N 8 pz Ryd( 3p) 0.00337 0.79997 56 N 8 dxy Ryd( 3d) 0.00029 2.38725 57 N 8 dxz Ryd( 3d) 0.00111 2.16259 58 N 8 dyz Ryd( 3d) 0.00111 2.16259 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38725 60 N 8 dz2 Ryd( 3d) 0.00004 2.30068 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 -0.05878 0.00000 1.05826 0.00052 1.05878 H 5 -0.05878 0.00000 1.05826 0.00052 1.05878 H 6 -0.05878 0.00000 1.05826 0.00052 1.05878 B 7 -0.17052 1.99948 3.16412 0.00692 5.17052 N 8 -0.96207 1.99973 5.95416 0.00819 7.96207 ======================================================================= * 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) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95498 0.04502 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 17.95498 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03581 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04502 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 8 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0021 2. (1.99648) BD ( 1) H 2 - N 8 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 -0.4639 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0021 3. (1.99648) BD ( 1) H 3 - N 8 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 4. (1.99085) BD ( 1) H 4 - B 7 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 ( 46.87%) 0.6847* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2260 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 5. (1.99085) BD ( 1) H 5 - B 7 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 ( 46.87%) 0.6847* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2260 -0.0155 -0.0219 0.0035 -0.0020 0.0127 -0.0157 6. (1.99085) BD ( 1) H 6 - B 7 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 ( 46.87%) 0.6847* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2260 -0.0155 0.0219 -0.0035 -0.0020 0.0127 -0.0157 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4256* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3931 0.0205 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 81.89%) 0.9049* N 8 s( 35.35%)p 1.83( 64.65%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0000 -0.0415 0.2940 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.34( 91.18%) 0.0002 0.2969 0.0000 0.1385 -0.9448 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 0.0359 0.0207 0.2940 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.34( 91.18%) 0.0002 0.2969 -0.1200 -0.0693 -0.9448 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 -0.0359 0.0207 0.2940 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.34( 91.18%) 0.0002 0.2969 0.1200 -0.0693 -0.9448 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 0.0000 -0.0342 0.1383 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.14%)p99.99( 99.86%) 25. (0.00001) RY*( 4) H 4 s( 1.92%)p51.06( 98.08%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0296 0.0171 0.1383 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%)p51.06( 98.08%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0296 0.0171 0.1383 31. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 32. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 33. (0.00001) RY*( 4) H 6 s( 1.92%)p51.06( 98.08%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 -0.1269 0.2436 0.0000 0.0000 0.0000 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 0.2436 -0.1269 0.0000 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.78( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0569 0.1224 0.0000 0.0000 0.0000 0.0000 -0.0470 0.9660 0.0000 0.0000 0.0000 0.0000 0.2148 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.81%)d54.33( 98.19%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.83%)d16.14( 94.17%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 6.03%)d15.58( 93.97%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.61%)d61.18( 98.39%) 43. (0.00000) RY*(10) B 7 s( 0.75%)p 6.80( 5.07%)d99.99( 94.19%) 44. (0.00048) RY*( 1) N 8 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7732 -0.0317 0.0000 0.0000 0.0000 0.0000 0.0350 0.6133 0.0000 0.0000 0.0000 0.0000 -0.1535 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0563 0.0000 0.0000 0.0000 0.0000 -0.2205 0.9734 0.0000 0.0000 0.0000 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0563 0.0000 0.0000 0.0000 0.0000 0.9734 -0.2205 0.0000 47. (0.00003) RY*( 4) N 8 s( 38.62%)p 1.59( 61.31%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.31( 0.57%)d52.70( 97.58%) 54. (0.00812) BD*( 1) H 1 - N 8 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0021 55. (0.00812) BD*( 1) H 2 - N 8 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 -0.4639 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0021 56. (0.00812) BD*( 1) H 3 - N 8 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 57. (0.00206) BD*( 1) H 4 - B 7 ( 46.87%) 0.6847* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0000 -0.0162 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.0000 0.0000 0.8161 -0.0070 0.2260 0.0155 0.0000 0.0000 -0.0040 0.0253 0.0157 58. (0.00206) BD*( 1) H 5 - B 7 ( 46.87%) 0.6847* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0140 0.0081 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.7067 -0.0060 -0.4080 0.0035 0.2260 0.0155 0.0219 -0.0035 0.0020 -0.0127 0.0157 59. (0.00206) BD*( 1) H 6 - B 7 ( 46.87%) 0.6847* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0140 0.0081 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.7067 0.0060 -0.4080 0.0035 0.2260 0.0155 -0.0219 0.0035 0.0020 -0.0127 0.0157 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.89%) 0.9049* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3931 0.0205 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 18.11%) -0.4256* N 8 s( 35.35%)p 1.83( 64.65%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - N 8 111.0 270.0 -- -- -- 67.3 90.0 1.7 2. BD ( 1) H 2 - N 8 111.0 30.0 -- -- -- 67.3 210.0 1.7 3. BD ( 1) H 3 - N 8 111.0 150.0 -- -- -- 67.3 330.0 1.7 4. BD ( 1) H 4 - B 7 75.4 90.0 -- -- -- 106.6 270.0 2.0 5. BD ( 1) H 5 - B 7 75.4 330.0 -- -- -- 106.6 150.0 2.0 6. BD ( 1) H 6 - B 7 75.4 210.0 -- -- -- 106.6 30.0 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 8 / 35. RY*( 2) B 7 0.52 1.22 0.023 1. BD ( 1) H 1 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 2. BD ( 1) H 2 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 3. BD ( 1) H 3 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 4. BD ( 1) H 4 - B 7 / 54. BD*( 1) H 1 - N 8 2.15 0.76 0.036 4. BD ( 1) H 4 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 7 / 56. BD*( 1) H 3 - N 8 2.15 0.76 0.036 5. BD ( 1) H 5 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 7 / 55. BD*( 1) H 2 - N 8 2.15 0.76 0.036 6. BD ( 1) H 6 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 7. BD ( 1) B 7 - N 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 54. BD*( 1) H 1 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 55. BD*( 1) H 2 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 56. BD*( 1) H 3 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 8 1.99648 -0.67478 60(g),35(v) 2. BD ( 1) H 2 - N 8 1.99648 -0.67478 60(g) 3. BD ( 1) H 3 - N 8 1.99648 -0.67478 60(g) 4. BD ( 1) H 4 - B 7 1.99085 -0.33979 54(v),60(g) 5. BD ( 1) H 5 - B 7 1.99085 -0.33979 56(v),60(g) 6. BD ( 1) H 6 - B 7 1.99085 -0.33979 55(v),60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59800 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) B 7 1.99947 -6.58910 60(g) 9. CR ( 1) N 8 1.99973 -14.26076 36(v),60(g) 10. RY*( 1) H 1 0.00119 0.71984 11. RY*( 2) H 1 0.00022 2.29791 12. RY*( 3) H 1 0.00021 2.15153 13. RY*( 4) H 1 0.00001 2.96011 14. RY*( 1) H 2 0.00119 0.71984 15. RY*( 2) H 2 0.00022 2.29791 16. RY*( 3) H 2 0.00021 2.15153 17. RY*( 4) H 2 0.00001 2.96011 18. RY*( 1) H 3 0.00119 0.71984 19. RY*( 2) H 3 0.00022 2.29791 20. RY*( 3) H 3 0.00021 2.15153 21. RY*( 4) H 3 0.00001 2.96011 22. RY*( 1) H 4 0.00014 0.83233 23. RY*( 2) H 4 0.00001 2.33159 24. RY*( 3) H 4 0.00001 2.90605 25. RY*( 4) H 4 0.00001 2.30147 26. RY*( 1) H 5 0.00014 0.83233 27. RY*( 2) H 5 0.00001 2.76253 28. RY*( 3) H 5 0.00001 2.47510 29. RY*( 4) H 5 0.00001 2.30147 30. RY*( 1) H 6 0.00014 0.83233 31. RY*( 2) H 6 0.00001 2.76253 32. RY*( 3) H 6 0.00001 2.47510 33. RY*( 4) H 6 0.00001 2.30147 34. RY*( 1) B 7 0.00100 0.54820 35. RY*( 2) B 7 0.00100 0.54820 36. RY*( 3) B 7 0.00067 0.60723 37. RY*( 4) B 7 0.00002 0.82440 38. RY*( 5) B 7 0.00000 3.51457 39. RY*( 6) B 7 0.00000 1.95190 40. RY*( 7) B 7 0.00000 1.63089 41. RY*( 8) B 7 0.00000 1.63820 42. RY*( 9) B 7 0.00000 1.94458 43. RY*( 10) B 7 0.00000 1.83576 44. RY*( 1) N 8 0.00048 1.25770 45. RY*( 2) N 8 0.00032 2.28896 46. RY*( 3) N 8 0.00032 2.28896 47. RY*( 4) N 8 0.00003 0.95485 48. RY*( 5) N 8 0.00000 3.82319 49. RY*( 6) N 8 0.00000 2.25278 50. RY*( 7) N 8 0.00000 0.76441 51. RY*( 8) N 8 0.00000 0.76602 52. RY*( 9) N 8 0.00000 2.25117 53. RY*( 10) N 8 0.00000 2.29885 54. BD*( 1) H 1 - N 8 0.00812 0.41799 55. BD*( 1) H 2 - N 8 0.00812 0.41799 56. BD*( 1) H 3 - N 8 0.00812 0.41799 57. BD*( 1) H 4 - B 7 0.00206 0.48685 58. BD*( 1) H 5 - B 7 0.00206 0.48685 59. BD*( 1) H 6 - B 7 0.00206 0.48685 60. BD*( 1) B 7 - N 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95498 ( 99.7499%) Valence non-Lewis 0.03581 ( 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 --- -0.0613 -0.0448 -0.0067 22.1060 22.1116 40.5984 Low frequencies --- 265.9056 632.3740 640.1221 Diagonal vibrational polarizability: 2.5461148 2.5461327 5.0178982 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 A2 A1 E Frequencies -- 265.8937 632.3740 640.1219 Red. masses -- 1.0078 4.9942 1.0452 Frc consts -- 0.0420 1.1767 0.2523 IR Inten -- 0.0000 13.9750 3.5444 Atom AN X Y Z X Y Z X Y Z 1 1 -0.45 0.00 0.00 0.00 0.00 -0.36 0.00 -0.17 0.59 2 1 0.22 -0.39 0.00 0.00 0.00 -0.36 0.02 -0.20 -0.29 3 1 0.22 0.39 0.00 0.00 0.00 -0.36 -0.02 -0.20 -0.29 4 1 -0.36 0.00 0.00 0.00 0.03 0.29 0.00 -0.11 0.46 5 1 0.18 0.32 0.00 0.03 -0.02 0.29 -0.02 -0.14 -0.23 6 1 0.18 -0.32 0.00 -0.03 -0.02 0.29 0.02 -0.14 -0.23 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.00 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 0.05 0.00 4 5 6 E E E Frequencies -- 640.1224 1069.4533 1069.4548 Red. masses -- 1.0452 1.3346 1.3346 Frc consts -- 0.2523 0.8994 0.8994 IR Inten -- 3.5419 40.5372 40.5395 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.00 0.00 0.00 0.07 -0.45 -0.13 0.00 0.00 2 1 -0.18 0.02 -0.51 -0.03 0.11 0.22 -0.08 0.03 -0.39 3 1 -0.18 -0.02 0.51 0.03 0.11 0.22 -0.08 -0.03 0.39 4 1 -0.15 0.00 0.00 0.00 -0.04 0.63 0.17 0.00 0.00 5 1 -0.12 -0.02 0.40 -0.06 -0.14 -0.31 0.07 0.06 -0.54 6 1 -0.12 0.02 -0.40 0.06 -0.14 -0.31 0.07 -0.06 0.54 7 5 0.03 0.00 0.00 0.00 0.14 0.00 -0.14 0.00 0.00 8 7 0.05 0.00 0.00 0.00 -0.11 0.00 0.11 0.00 0.00 7 8 9 A1 E E Frequencies -- 1196.7590 1203.6281 1203.6283 Red. masses -- 1.1454 1.0609 1.0609 Frc consts -- 0.9665 0.9056 0.9056 IR Inten -- 108.9834 3.4947 3.4953 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 2 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 3 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 4 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 5 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 6 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 7 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 8 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 10 11 12 A1 E E Frequencies -- 1330.2626 1676.6403 1676.6408 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2295 1.7482 1.7482 IR Inten -- 113.5828 27.5366 27.5368 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 2 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 3 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 4 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 13 14 15 A1 E E Frequencies -- 2470.2550 2530.2298 2530.2302 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6738 4.2156 4.2156 IR Inten -- 67.2855 231.3470 231.3224 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 2 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 4 1 0.00 0.56 0.15 -0.01 0.00 0.00 0.00 0.78 0.22 5 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 6 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 7 5 0.00 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.10 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A1 E E Frequencies -- 3462.5821 3579.4090 3579.4093 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2548 8.2438 8.2438 IR Inten -- 2.5080 27.9132 27.9133 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 2 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 3 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 0.25 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 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 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56404 103.13558 103.13558 X 0.00000 0.76876 -0.63954 Y 0.00000 0.63954 0.76876 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52604 0.83981 0.83981 Rotational constants (GHZ): 73.47086 17.49873 17.49873 Zero-point vibrational energy 183968.3 (Joules/Mol) 43.96947 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.56 909.84 920.99 920.99 1538.70 (Kelvin) 1538.70 1721.87 1731.75 1731.75 1913.95 2412.31 2412.31 3554.14 3640.43 3640.43 4981.88 5149.96 5149.97 Zero-point correction= 0.070070 (Hartree/Particle) Thermal correction to Energy= 0.073909 Thermal correction to Enthalpy= 0.074853 Thermal correction to Gibbs Free Energy= 0.047611 Sum of electronic and zero-point Energies= -83.154620 Sum of electronic and thermal Energies= -83.150781 Sum of electronic and thermal Enthalpies= -83.149837 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 44.601 6.041 3.091 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.126081D-21 -21.899351 -50.425119 Total V=0 0.214022D+11 10.330459 23.786760 Vib (Bot) 0.960776D-32 -32.017378 -73.722737 Vib (Bot) 1 0.728349D+00 -0.137660 -0.316974 Vib (V=0) 0.163092D+01 0.212432 0.489142 Vib (V=0) 1 0.138346D+01 0.140965 0.324584 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192878D+04 3.285284 7.564645 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000094030 0.000065256 2 1 -0.000081432 0.000047015 0.000065256 3 1 0.000081432 0.000047015 0.000065256 4 1 0.000000000 0.000121072 -0.000059086 5 1 -0.000104851 -0.000060536 -0.000059086 6 1 0.000104851 -0.000060536 -0.000059086 7 5 0.000000000 0.000000000 0.000073824 8 7 0.000000000 0.000000000 -0.000092334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121072 RMS 0.000066996 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 0.05835 Eigenvalues --- 0.05835 0.08909 0.08909 0.12363 0.14028 Eigenvalues --- 0.14028 0.19822 0.30438 0.50804 0.50804 Eigenvalues --- 0.61192 0.94697 0.94697 Angle between quadratic step and forces= 50.77 degrees. ClnCor: largest displacement from symmetrization is 2.02D-08 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. 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 0.00000 0.00000 0.00000 Y1 1.79662 -0.00009 0.00000 -0.00008 -0.00008 1.79654 Z1 -2.07278 0.00007 0.00000 0.00077 0.00078 -2.07200 X2 1.55592 -0.00008 0.00000 -0.00007 -0.00007 1.55585 Y2 -0.89831 0.00005 0.00000 0.00004 0.00004 -0.89827 Z2 -2.07278 0.00007 0.00000 0.00077 0.00078 -2.07200 X3 -1.55592 0.00008 0.00000 0.00007 0.00007 -1.55585 Y3 -0.89831 0.00005 0.00000 0.00004 0.00004 -0.89827 Z3 -2.07278 0.00007 0.00000 0.00077 0.00078 -2.07200 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.21283 0.00012 0.00000 0.00045 0.00045 -2.21238 Z4 2.34678 -0.00006 0.00000 -0.00078 -0.00077 2.34601 X5 1.91636 -0.00010 0.00000 -0.00039 -0.00039 1.91597 Y5 1.10641 -0.00006 0.00000 -0.00022 -0.00022 1.10619 Z5 2.34678 -0.00006 0.00000 -0.00078 -0.00077 2.34601 X6 -1.91636 0.00010 0.00000 0.00039 0.00039 -1.91597 Y6 1.10641 -0.00006 0.00000 -0.00022 -0.00022 1.10619 Z6 2.34678 -0.00006 0.00000 -0.00078 -0.00077 2.34601 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 1.77026 0.00007 0.00000 -0.00028 -0.00027 1.76999 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 -1.38190 -0.00009 0.00000 0.00024 0.00024 -1.38166 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000779 0.001800 YES RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-2.165787D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-129|Freq|RB3LYP|6-31G(d,p)|B1H6N1|CN816|15- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| NH3BH3 freq||0,1|H,-0.0000000039,0.95072992,-1.09686941|H,0.8233562643 ,-0.4753649558,-1.09686941|H,-0.8233562604,-0.4753649625,-1.09686941|H ,0.0000000048,-1.17097709,1.2418624|H,1.0140959053,0.58548855,1.241862 4|H,-1.0140959101,0.5854885417,1.2418624|B,0.,0.0000000006,0.9367815|N ,0.,0.0000000006,-0.7312695||Version=EM64W-G09RevD.01|State=1-A1|HF=-8 3.2246901|RMSD=5.652e-009|RMSF=6.700e-005|ZeroPoint=0.0700698|Thermal= 0.0739093|Dipole=0.,0.,-2.1897204|DipoleDeriv=0.2038167,0.,0.,0.,0.171 8989,0.0372359,0.,0.0605829,0.1659914,0.1798784,0.0138195,0.0322452,0. 0138192,0.1958382,-0.0186155,0.0524566,-0.0302863,0.1660044,0.1798784, -0.0138195,-0.0322452,-0.0138192,0.1958382,-0.0186155,-0.0524566,-0.03 02863,0.1660044,-0.104562,0.,0.,0.,-0.4051475,0.0880672,0.,-0.0137898, -0.1964981,-0.3300161,-0.1301478,-0.0762447,-0.1301603,-0.1797059,-0.0 440207,0.0119551,0.0069018,-0.1964809,-0.3300161,0.1301478,0.0762447,0 .1301603,-0.1797059,-0.0440207,-0.0119551,0.0069018,-0.1964809,0.39965 34,0.,0.,0.,0.3996177,-0.000049,0.,-0.0000684,0.7839541,-0.1986031,0., 0.,0.,-0.1986402,-0.0000123,0.,0.0000204,-0.6925548|Polar=24.1104682,0 .,24.1097608,0.,-0.0004388,22.9554758|PG=C03V [C3(B1N1),3SGV(H2)]|NIma g=0||0.05922563,0.,0.40260586,0.,-0.12831652,0.08777365,0.00221109,-0. 00281772,-0.00035998,0.31676081,0.03195039,-0.01460866,-0.01583322,-0. 14868800,0.14507069,-0.01389196,0.00760486,0.00306182,-0.11112536,0.06 415826,0.08777365,0.00221109,0.00281772,0.00035998,-0.02301854,-0.0173 8405,-0.01353198,0.31676080,-0.03195039,-0.01460866,-0.01583322,0.0173 8405,0.01062097,0.00822836,0.14868800,0.14507069,0.01389196,0.00760486 ,0.00306182,0.01353198,0.00822836,0.00306182,0.11112536,0.06415826,0.0 8777365,0.00081785,0.,0.,-0.00015666,-0.00017836,-0.00070873,-0.000156 66,0.00017836,0.00070873,0.03140699,0.,0.00165450,-0.00131885,-0.00034 580,-0.00047207,0.00089864,0.00034580,-0.00047207,0.00089864,0.,0.2088 9652,0.,-0.00002904,-0.00667697,-0.00057069,0.00033196,0.00191956,0.00 057069,0.00033196,0.00191956,0.,-0.04802024,0.05022438,-0.00062018,0.0 0007819,-0.00042388,-0.00016625,-0.00035134,-0.00113261,0.00144533,0.0 0036228,0.00114216,0.00204400,-0.00091845,0.00052867,0.16452413,-0.000 08926,-0.00000854,-0.00106310,-0.00018389,-0.00046248,0.00016446,0.000 36228,0.00102701,0.00065943,-0.01632647,-0.00791236,-0.00552783,0.0768 5522,0.07577937,-0.00000214,-0.00066021,0.00191956,-0.00057283,0.00032 825,0.00191956,0.00002515,0.00001452,-0.00667697,0.00505157,0.00230608 ,0.00436707,0.04158675,0.02401012,0.05022438,-0.00062018,-0.00007819,0 .00042388,0.00144533,-0.00036228,-0.00114216,-0.00016625,0.00035134,0. 00113261,0.00204400,0.00091845,-0.00052867,-0.01289054,0.00770401,0.00 452291,0.16452413,0.00008926,-0.00000854,-0.00106310,-0.00036228,0.001 02701,0.00065943,0.00018389,-0.00046248,0.00016446,0.01632647,-0.00791 236,-0.00552783,-0.00770401,0.00702218,0.00322175,-0.07685522,0.075779 37,0.00000214,-0.00066021,0.00191956,-0.00002515,0.00001452,-0.0066769 7,0.00057283,0.00032825,0.00191956,-0.00505157,0.00230608,0.00436707,- 0.00452291,0.00322175,0.00436707,-0.04158675,0.02401012,0.05022438,0.0 0072445,0.,0.,0.00166131,-0.00054092,0.02013370,0.00166131,0.00054092, -0.02013370,-0.03642112,0.,0.,-0.15472302,-0.06830190,-0.02856072,-0.1 5472302,0.06830190,0.02856072,0.39519151,0.,0.00197324,0.02324855,-0.0 0054088,0.00103671,-0.01162429,0.00054088,0.00103671,-0.01162429,0.,-0 .19415727,0.03297964,-0.06830196,-0.07585518,-0.01648940,0.06830196,-0 .07585518,-0.01648940,0.,0.39519151,0.,0.00269726,-0.00484875,0.002335 84,-0.00134866,-0.00484841,-0.00233584,-0.00134866,-0.00484841,0.,0.04 136823,-0.04199041,-0.03582771,-0.02068490,-0.04198961,0.03582771,-0.0 2068490,-0.04198961,0.,0.00000052,0.19713905,-0.06394933,0.,0.,-0.2987 3753,0.13555511,0.12139881,-0.29873753,-0.13555511,-0.12139881,0.00042 140,0.,0.,0.00038724,-0.00002005,-0.02205033,0.00038724,0.00002005,0.0 2205033,-0.05337237,0.,0.,0.71360101,0.,-0.37699959,0.14017973,0.13555 479,-0.14221217,-0.07008958,-0.13555479,-0.14221218,-0.07008958,0.,0.0 0037528,0.02546122,-0.00002043,0.00040988,-0.01273098,0.00002043,0.000 40988,-0.01273098,0.,-0.05337063,0.00000274,0.,0.71360006,0.,0.1117594 2,-0.08621093,0.09678625,-0.05587948,-0.08621087,-0.09678625,-0.055879 48,-0.08621087,0.,0.00156034,-0.01413001,-0.00135021,-0.00077926,-0.01 413050,0.00135021,-0.00077926,-0.01413050,0.,-0.00000215,-0.05662611,0 .,-0.00000242,0.35765063||0.,0.00009403,-0.00006526,0.00008143,-0.0000 4701,-0.00006526,-0.00008143,-0.00004701,-0.00006526,0.,-0.00012107,0. 00005909,0.00010485,0.00006054,0.00005909,-0.00010485,0.00006054,0.000 05909,0.,0.,-0.00007382,0.,0.,0.00009233|||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 15 16:37:31 2018.