Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7708. 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 17-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zz3116\Desktop\3rdyearlab\BH3NH3 frequency.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; ------------------------ BH3NH3 frequency and mos ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.17102 -1.24166 H 1.01413 -0.58551 -1.24166 H -1.01413 -0.58551 -1.24166 H 0. -0.95078 1.09673 H 0.8234 0.47539 1.09673 H -0.8234 0.47539 1.09673 B 0. 0. -0.93681 N 0. 0. 0.73127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.171017 -1.241661 2 1 0 1.014130 -0.585508 -1.241661 3 1 0 -1.014130 -0.585508 -1.241661 4 1 0 0.000000 -0.950776 1.096726 5 1 0 0.823396 0.475388 1.096726 6 1 0 -0.823396 0.475388 1.096726 7 5 0 0.000000 0.000000 -0.936813 8 7 0 0.000000 0.000000 0.731266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028261 0.000000 3 H 2.028261 2.028261 0.000000 4 H 3.157540 2.574866 2.574866 0.000000 5 H 2.574866 2.574866 3.157540 1.646793 0.000000 6 H 2.574866 3.157540 2.574866 1.646793 1.646793 7 B 1.210047 1.210047 1.210047 2.244829 2.244829 8 N 2.294280 2.294280 2.294280 1.018595 1.018595 6 7 8 6 H 0.000000 7 B 2.244829 0.000000 8 N 1.018595 1.668079 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 -1.171017 -1.241661 2 1 0 -1.014130 0.585508 -1.241661 3 1 0 1.014130 0.585508 -1.241661 4 1 0 0.000000 0.950776 1.096726 5 1 0 -0.823396 -0.475388 1.096726 6 1 0 0.823396 -0.475388 1.096726 7 5 0 0.000000 0.000000 -0.936813 8 7 0 0.000000 0.000000 0.731266 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4650136 17.4997063 17.4997063 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 40.4351893182 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) = -83.2246901341 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 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= 9.68D-09 3.38D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.88D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.40D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -14.41342 -6.67466 -0.94738 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50376 -0.34680 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65293 0.65293 0.66862 0.78870 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88739 0.95655 0.95655 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18497 1.44149 1.54905 1.54905 Alpha virt. eigenvalues -- 1.66071 1.76065 1.76065 2.00514 2.08656 Alpha virt. eigenvalues -- 2.18090 2.18090 2.27034 2.27034 2.29437 Alpha virt. eigenvalues -- 2.44313 2.44313 2.44789 2.69149 2.69149 Alpha virt. eigenvalues -- 2.72439 2.90647 2.90647 3.04019 3.16344 Alpha virt. eigenvalues -- 3.21874 3.21874 3.40168 3.40168 3.63708 Alpha virt. eigenvalues -- 4.11337 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41342 -6.67466 -0.94738 -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 0.00000 0.00000 0.00000 0.00000 0.00091 4 3PY 0.00001 0.00030 0.00134 -0.00044 0.00000 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 0.00026 0.00116 0.00059 -0.00011 9 3PY -0.00001 -0.00015 -0.00067 0.00057 0.00059 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 -0.00026 -0.00116 -0.00059 -0.00011 14 3PY -0.00001 -0.00015 -0.00067 0.00057 -0.00059 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 0.15458 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.01217 19 3PY 0.00008 -0.00013 -0.01846 -0.00935 0.00000 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 -0.13387 23 3PX -0.00007 0.00011 0.01599 -0.00932 -0.00397 24 3PY -0.00004 0.00007 0.00923 0.00679 -0.00932 25 3PZ 0.00003 -0.00023 -0.00528 0.00327 0.00566 26 6 H 1S 0.00022 0.00012 0.13830 -0.13701 0.23732 27 2S -0.00040 0.00134 0.01201 -0.07729 0.13387 28 3PX 0.00007 -0.00011 -0.01599 0.00932 -0.00397 29 3PY -0.00004 0.00007 0.00923 0.00679 0.00932 30 3PZ 0.00003 -0.00023 -0.00528 0.00327 -0.00566 31 7 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 32 2S -0.00017 0.05630 0.03784 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.04742 34 2PY 0.00000 0.00000 0.00000 0.04742 0.00000 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 0.00000 -0.00181 38 3PY 0.00000 0.00000 0.00000 -0.00181 0.00000 39 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 40 4XX 0.00000 -0.00921 -0.00343 0.00079 0.00000 41 4YY 0.00000 -0.00921 -0.00343 -0.00079 0.00000 42 4ZZ 0.00046 -0.00924 0.01344 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00091 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00730 45 4YZ 0.00000 0.00000 0.00000 0.00730 0.00000 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42801 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.49483 49 2PY 0.00000 0.00000 0.00000 0.49483 0.00000 50 2PZ 0.00085 0.00036 0.06393 0.00000 0.00000 51 3S 0.00450 0.00152 0.43481 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.25310 53 3PY 0.00000 0.00000 0.00000 0.25310 0.00000 54 3PZ -0.00033 -0.00171 0.02085 0.00000 0.00000 55 4XX -0.00828 -0.00020 -0.00880 -0.01243 0.00000 56 4YY -0.00828 -0.00020 -0.00880 0.01243 0.00000 57 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.01435 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.01945 60 4YZ 0.00000 0.00000 0.00000 0.01945 0.00000 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50376 -0.34680 -0.26700 -0.26700 0.02812 1 1 H 1S -0.10020 0.13724 0.00000 -0.27187 0.01759 2 2S -0.07596 0.14668 0.00000 -0.31812 -0.10501 3 3PX 0.00000 0.00000 0.00542 0.00000 0.00000 4 3PY -0.00732 0.00599 0.00000 -0.00559 0.00167 5 3PZ -0.00295 -0.00065 0.00000 -0.00495 -0.00460 6 2 H 1S -0.10020 0.13724 -0.23545 0.13593 0.01759 7 2S -0.07596 0.14668 -0.27550 0.15906 -0.10501 8 3PX -0.00634 0.00518 -0.00283 0.00477 0.00144 9 3PY 0.00366 -0.00299 0.00477 0.00267 -0.00083 10 3PZ -0.00295 -0.00065 -0.00429 0.00248 -0.00460 11 3 H 1S -0.10020 0.13724 0.23545 0.13593 0.01759 12 2S -0.07596 0.14668 0.27550 0.15906 -0.10501 13 3PX 0.00634 -0.00518 -0.00283 -0.00477 -0.00144 14 3PY 0.00366 -0.00299 -0.00477 0.00267 -0.00083 15 3PZ -0.00295 -0.00065 0.00429 0.00248 -0.00460 16 4 H 1S 0.06600 0.04111 0.00000 -0.06625 -0.06483 17 2S 0.03295 0.06124 0.00000 -0.06972 -0.84307 18 3PX 0.00000 0.00000 -0.00172 0.00000 0.00000 19 3PY -0.00612 -0.00294 0.00000 0.00110 -0.01191 20 3PZ 0.00819 0.00995 0.00000 -0.00226 -0.00241 21 5 H 1S 0.06600 0.04111 0.05738 0.03313 -0.06483 22 2S 0.03295 0.06124 0.06038 0.03486 -0.84307 23 3PX 0.00530 0.00254 0.00039 0.00122 0.01031 24 3PY 0.00306 0.00147 0.00122 -0.00102 0.00595 25 3PZ 0.00819 0.00995 0.00196 0.00113 -0.00241 26 6 H 1S 0.06600 0.04111 -0.05738 0.03313 -0.06483 27 2S 0.03295 0.06124 -0.06038 0.03486 -0.84307 28 3PX -0.00530 -0.00254 0.00039 -0.00122 -0.01031 29 3PY 0.00306 0.00147 -0.00122 -0.00102 0.00595 30 3PZ 0.00819 0.00995 -0.00196 0.00113 -0.00241 31 7 B 1S 0.16044 -0.09550 0.00000 0.00000 -0.01379 32 2S -0.24182 0.16416 0.00000 0.00000 0.01917 33 2PX 0.00000 0.00000 0.37435 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.37435 0.00000 35 2PZ -0.07407 -0.23493 0.00000 0.00000 -0.11811 36 3S -0.15366 0.13996 0.00000 0.00000 0.21168 37 3PX 0.00000 0.00000 0.15726 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.15726 0.00000 39 3PZ -0.01271 -0.04998 0.00000 0.00000 -0.22366 40 4XX 0.00312 0.01772 0.00000 0.02099 -0.00123 41 4YY 0.00312 0.01772 0.00000 -0.02099 -0.00123 42 4ZZ -0.01028 -0.03164 0.00000 0.00000 -0.00569 43 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00596 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00596 0.00000 46 8 N 1S 0.01263 0.05033 0.00000 0.00000 -0.13142 47 2S -0.02578 -0.12066 0.00000 0.00000 0.19938 48 2PX 0.00000 0.00000 -0.07189 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.07189 0.00000 50 2PZ 0.39113 0.38010 0.00000 0.00000 0.16050 51 3S -0.05276 -0.22894 0.00000 0.00000 1.77328 52 3PX 0.00000 0.00000 -0.02332 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.02332 0.00000 54 3PZ 0.24651 0.25606 0.00000 0.00000 0.30129 55 4XX 0.00144 -0.00033 0.00000 0.00554 -0.04114 56 4YY 0.00144 -0.00033 0.00000 -0.00554 -0.04114 57 4ZZ -0.00292 0.01054 0.00000 0.00000 -0.02853 58 4XY 0.00000 0.00000 0.00640 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.01586 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01586 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10581 0.10581 0.18567 0.22063 0.22063 1 1 H 1S 0.00000 -0.00728 0.04530 0.00000 0.10417 2 2S 0.00000 0.02732 0.31449 0.00000 1.89448 3 3PX -0.00215 0.00000 0.00000 0.01725 0.00000 4 3PY 0.00000 0.00041 -0.00391 0.00000 -0.00004 5 3PZ 0.00000 0.00358 0.01322 0.00000 -0.00017 6 2 H 1S 0.00631 0.00364 0.04530 0.09022 -0.05209 7 2S -0.02366 -0.01366 0.31449 1.64067 -0.94724 8 3PX -0.00085 0.00075 -0.00338 0.00428 0.00749 9 3PY -0.00075 0.00172 0.00195 0.00749 0.01293 10 3PZ -0.00310 -0.00179 0.01322 -0.00015 0.00009 11 3 H 1S -0.00631 0.00364 0.04530 -0.09022 -0.05209 12 2S 0.02366 -0.01366 0.31449 -1.64067 -0.94724 13 3PX -0.00085 -0.00075 0.00338 0.00428 -0.00749 14 3PY 0.00075 0.00172 0.00195 -0.00749 0.01293 15 3PZ 0.00310 -0.00179 0.01322 0.00015 0.00009 16 4 H 1S 0.00000 0.13875 -0.04233 0.00000 -0.05438 17 2S 0.00000 1.57187 -0.43321 0.00000 -0.10344 18 3PX 0.00817 0.00000 0.00000 -0.00143 0.00000 19 3PY 0.00000 0.00463 -0.00205 0.00000 -0.00099 20 3PZ 0.00000 0.00571 0.00399 0.00000 -0.01848 21 5 H 1S 0.12016 -0.06938 -0.04233 0.04710 0.02719 22 2S 1.36128 -0.78593 -0.43321 0.08958 0.05172 23 3PX -0.00143 0.00554 0.00178 -0.00110 0.00019 24 3PY -0.00554 -0.00497 0.00103 0.00019 -0.00132 25 3PZ 0.00495 -0.00286 0.00399 0.01600 0.00924 26 6 H 1S -0.12016 -0.06938 -0.04233 -0.04710 0.02719 27 2S -1.36128 -0.78593 -0.43321 -0.08958 0.05172 28 3PX -0.00143 -0.00554 -0.00178 -0.00110 -0.00019 29 3PY 0.00554 -0.00497 0.00103 -0.00019 -0.00132 30 3PZ -0.00495 -0.00286 0.00399 -0.01600 0.00924 31 7 B 1S 0.00000 0.00000 -0.03309 0.00000 0.00000 32 2S 0.00000 0.00000 0.02361 0.00000 0.00000 33 2PX 0.03244 0.00000 0.00000 0.30286 0.00000 34 2PY 0.00000 -0.03244 0.00000 0.00000 0.30286 35 2PZ 0.00000 0.00000 0.36097 0.00000 0.00000 36 3S 0.00000 0.00000 0.16947 0.00000 0.00000 37 3PX -0.14052 0.00000 0.00000 1.89346 0.00000 38 3PY 0.00000 0.14052 0.00000 0.00000 1.89346 39 3PZ 0.00000 0.00000 1.36263 0.00000 0.00000 40 4XX 0.00000 -0.00414 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0.00029 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 43 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00005 0.00013 0.00000 0.00000 0.00000 45 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00026 -0.00009 -0.00006 47 2S 0.02709 -0.00263 0.00331 0.00110 0.00084 48 2PX 0.06366 0.02224 0.00079 0.00188 0.00082 49 2PY 0.02122 0.00741 0.00188 0.00022 0.00027 50 2PZ 0.01169 0.00516 0.00125 0.00042 0.00105 51 3S 0.03829 -0.01480 0.00210 0.00070 0.00077 52 3PX 0.05493 0.03069 -0.00007 0.00057 0.00026 53 3PY 0.01831 0.01023 0.00057 0.00060 0.00009 54 3PZ 0.01178 0.00928 0.00042 0.00014 0.00178 55 4XX 0.00057 0.00092 0.00000 -0.00009 -0.00001 56 4YY -0.00135 -0.00097 -0.00012 0.00000 -0.00002 57 4ZZ -0.00032 0.00035 -0.00004 -0.00001 0.00001 58 4XY 0.00182 0.00023 0.00002 -0.00002 0.00002 59 4XZ 0.00204 0.00027 0.00003 0.00006 -0.00002 60 4YZ 0.00068 0.00009 0.00006 0.00001 -0.00001 31 32 33 34 35 31 7 B 1S 2.04322 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 0.12481 36 3S -0.02516 0.09821 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07332 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07332 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 40 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00393 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 -0.00005 0.00000 0.00000 -0.00094 47 2S -0.00001 0.00050 0.00000 0.00000 0.01636 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ -0.00022 0.00729 0.00000 0.00000 0.04451 51 3S 0.00025 -0.00444 0.00000 0.00000 0.04502 52 3PX 0.00000 0.00000 0.00134 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00134 0.00000 54 3PZ -0.00273 0.01607 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 0.08854 37 3PX 0.00000 0.04947 38 3PY 0.00000 0.00000 0.04947 39 3PZ 0.00000 0.00000 0.00000 0.00550 40 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 41 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 42 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00059 0.00000 0.00000 -0.00015 0.00000 47 2S -0.00895 0.00000 0.00000 0.00188 -0.00015 48 2PX 0.00000 -0.00275 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00275 0.00000 0.00000 50 2PZ 0.00207 0.00000 0.00000 0.00657 -0.00049 51 3S -0.02821 0.00000 0.00000 0.00979 -0.00170 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00226 0.00000 0.00000 0.00779 -0.00334 55 4XX -0.00003 0.00000 0.00000 0.00006 0.00001 56 4YY -0.00003 0.00000 0.00000 0.00006 0.00000 57 4ZZ 0.00108 0.00000 0.00000 -0.00032 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00052 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00052 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00037 0.00275 43 4XY 0.00000 0.00000 0.00118 44 4XZ 0.00000 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00360 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00061 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00061 50 2PZ -0.00049 0.00744 0.00000 0.00000 0.00000 51 3S -0.00170 0.00847 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00077 54 3PZ -0.00334 0.00915 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 N 1S 2.05991 47 2S -0.02647 0.39925 48 2PX 0.00000 0.00000 0.50004 49 2PY 0.00000 0.00000 0.00000 0.50004 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60308 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 0.20260 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.48855 52 3PX 0.00000 0.12921 53 3PY 0.00000 0.00000 0.12921 54 3PZ 0.00000 0.00000 0.00000 0.25354 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00067 57 4ZZ 0.00009 0.00051 58 4XY 0.00000 0.00000 0.00049 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 Gross orbital populations: 1 1 1 H 1S 0.52246 2 2S 0.58891 3 3PX 0.00107 4 3PY 0.00363 5 3PZ 0.00090 6 2 H 1S 0.52246 7 2S 0.58891 8 3PX 0.00299 9 3PY 0.00171 10 3PZ 0.00090 11 3 H 1S 0.52246 12 2S 0.58891 13 3PX 0.00299 14 3PY 0.00171 15 3PZ 0.00090 16 4 H 1S 0.50803 17 2S 0.16572 18 3PX 0.00416 19 3PY 0.01324 20 3PZ 0.00657 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.01097 24 3PY 0.00643 25 3PZ 0.00657 26 6 H 1S 0.50803 27 2S 0.16572 28 3PX 0.01097 29 3PY 0.00643 30 3PZ 0.00657 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60232 34 2PY 0.60232 35 2PZ 0.31528 36 3S 0.33513 37 3PX 0.25530 38 3PY 0.25530 39 3PZ 0.04273 40 4XX 0.01262 41 4YY 0.01262 42 4ZZ 0.00903 43 4XY 0.00958 44 4XZ 0.00280 45 4YZ 0.00280 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.80878 49 2PY 0.80878 50 2PZ 0.92305 51 3S 0.84749 52 3PX 0.43256 53 3PY 0.43256 54 3PZ 0.57289 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 0.766745 -0.020037 -0.020037 0.003400 -0.001439 -0.001439 2 H -0.020037 0.766745 -0.020037 -0.001439 -0.001439 0.003400 3 H -0.020037 -0.020037 0.766745 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418959 -0.021355 -0.021355 5 H -0.001439 -0.001439 0.003400 -0.021355 0.418959 -0.021355 6 H -0.001439 0.003400 -0.001439 -0.021355 -0.021355 0.418959 7 B 0.417339 0.417339 0.417339 -0.017536 -0.017536 -0.017536 8 N -0.027552 -0.027552 -0.027552 0.338487 0.338487 0.338487 7 8 1 H 0.417339 -0.027552 2 H 0.417339 -0.027552 3 H 0.417339 -0.027552 4 H -0.017536 0.338487 5 H -0.017536 0.338487 6 H -0.017536 0.338487 7 B 3.582031 0.182850 8 N 0.182850 6.475947 Mulliken charges: 1 1 H -0.116980 2 H -0.116980 3 H -0.116980 4 H 0.302277 5 H 0.302277 6 H 0.302277 7 B 0.035710 8 N -0.591602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315229 8 N 0.315229 APT charges: 1 1 H -0.235408 2 H -0.235407 3 H -0.235407 4 H 0.180593 5 H 0.180598 6 H 0.180598 7 B 0.527812 8 N -0.363391 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178410 8 N 0.178397 Electronic spatial extent (au): = 117.9512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5647 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5750 YY= -15.5750 ZZ= -16.1088 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1780 YY= 0.1780 ZZ= -0.3559 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5920 ZZZ= 18.3917 XYY= 0.0000 XXY= -1.5920 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2968 YYYY= -34.2968 ZZZZ= -106.7198 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7842 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4323 XXZZ= -23.5231 YYZZ= -23.5231 XXYZ= -0.7842 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043518931820D+01 E-N=-2.729569956345D+02 KE= 8.236642487819D+01 Symmetry A' KE= 7.822413718800D+01 Symmetry A" KE= 4.142287690189D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413421 21.956808 2 (A1)--O -6.674658 10.799455 3 (A1)--O -0.947384 1.854144 4 (E)--O -0.547844 1.347934 5 (E)--O -0.547844 1.347934 6 (A1)--O -0.503761 1.216498 7 (A1)--O -0.346803 1.214021 8 (E)--O -0.266998 0.723210 9 (E)--O -0.266998 0.723210 10 (A1)--V 0.028122 1.063496 11 (E)--V 0.105810 1.056128 12 (E)--V 0.105810 1.056128 13 (A1)--V 0.185666 1.078784 14 (E)--V 0.220634 0.666554 15 (E)--V 0.220634 0.666554 16 (A1)--V 0.249551 1.207461 17 (E)--V 0.455006 1.389692 18 (E)--V 0.455006 1.389692 19 (A1)--V 0.478556 1.641461 20 (E)--V 0.652926 1.724215 21 (E)--V 0.652926 1.724215 22 (A1)--V 0.668620 2.061173 23 (A1)--V 0.788704 2.228038 24 (E)--V 0.801343 2.818019 25 (E)--V 0.801343 2.818019 26 (A1)--V 0.887392 2.302780 27 (E)--V 0.956551 2.076329 28 (E)--V 0.956551 2.076329 29 (A1)--V 0.999396 2.325107 30 (E)--V 1.184970 2.115817 31 (E)--V 1.184970 2.115817 32 (A1)--V 1.441487 2.589200 33 (E)--V 1.549051 2.505722 34 (E)--V 1.549051 2.505722 35 (A1)--V 1.660708 2.851530 36 (E)--V 1.760650 2.729908 37 (E)--V 1.760650 2.729908 38 (A2)--V 2.005135 2.906524 39 (A2)--V 2.086564 2.772304 40 (E)--V 2.180903 3.441941 41 (E)--V 2.180903 3.441941 42 (E)--V 2.270344 3.109463 43 (E)--V 2.270344 3.109463 44 (A1)--V 2.294374 3.614730 45 (E)--V 2.443133 3.301786 46 (E)--V 2.443133 3.301786 47 (A1)--V 2.447888 3.174270 48 (E)--V 2.691492 3.490029 49 (E)--V 2.691492 3.490029 50 (A1)--V 2.724386 3.721797 51 (E)--V 2.906466 3.974088 52 (E)--V 2.906466 3.974088 53 (A1)--V 3.040187 4.391459 54 (A1)--V 3.163437 5.630422 55 (E)--V 3.218740 4.592845 56 (E)--V 3.218740 4.592845 57 (E)--V 3.401678 5.212739 58 (E)--V 3.401678 5.212739 59 (A1)--V 3.637084 7.738840 60 (A1)--V 4.113370 9.217253 Total kinetic energy from orbitals= 8.236642487819D+01 Exact polarizability: 24.111 0.000 24.110 0.000 0.000 22.952 Approx polarizability: 31.245 0.000 31.245 0.000 0.000 26.341 ******************************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: BH3NH3 frequency and mos Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05828 0.04386 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00001 2.33160 4 H 1 py Ryd( 2p) 0.00029 2.90376 5 H 1 pz Ryd( 2p) 0.00008 2.33616 6 H 2 S Val( 1S) 1.05828 0.04386 7 H 2 S Ryd( 2S) 0.00014 0.80212 8 H 2 px Ryd( 2p) 0.00022 2.76072 9 H 2 py Ryd( 2p) 0.00008 2.47464 10 H 2 pz Ryd( 2p) 0.00008 2.33616 11 H 3 S Val( 1S) 1.05828 0.04386 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00022 2.76072 14 H 3 py Ryd( 2p) 0.00008 2.47464 15 H 3 pz Ryd( 2p) 0.00008 2.33616 16 H 4 S Val( 1S) 0.56150 0.09978 17 H 4 S Ryd( 2S) 0.00110 0.55198 18 H 4 px Ryd( 2p) 0.00022 2.29794 19 H 4 py Ryd( 2p) 0.00056 2.91469 20 H 4 pz Ryd( 2p) 0.00031 2.37496 21 H 5 S Val( 1S) 0.56150 0.09978 22 H 5 S Ryd( 2S) 0.00110 0.55198 23 H 5 px Ryd( 2p) 0.00048 2.76050 24 H 5 py Ryd( 2p) 0.00031 2.45213 25 H 5 pz Ryd( 2p) 0.00031 2.37496 26 H 6 S Val( 1S) 0.56150 0.09978 27 H 6 S Ryd( 2S) 0.00110 0.55198 28 H 6 px Ryd( 2p) 0.00048 2.76050 29 H 6 py Ryd( 2p) 0.00031 2.45213 30 H 6 pz Ryd( 2p) 0.00031 2.37496 31 B 7 S Cor( 1S) 1.99948 -6.58903 32 B 7 S Val( 2S) 0.85101 0.04278 33 B 7 S Ryd( 3S) 0.00019 0.80503 34 B 7 S Ryd( 4S) 0.00001 3.57320 35 B 7 px Val( 2p) 0.95390 0.11551 36 B 7 px Ryd( 3p) 0.00097 0.44952 37 B 7 py Val( 2p) 0.95390 0.11551 38 B 7 py Ryd( 3p) 0.00097 0.44952 39 B 7 pz Val( 2p) 0.40524 0.09574 40 B 7 pz Ryd( 3p) 0.00133 0.48332 41 B 7 dxy Ryd( 3d) 0.00093 1.98438 42 B 7 dxz Ryd( 3d) 0.00008 1.70332 43 B 7 dyz Ryd( 3d) 0.00008 1.70332 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98438 45 B 7 dz2 Ryd( 3d) 0.00143 1.93881 46 N 8 S Cor( 1S) 1.99973 -14.26087 47 N 8 S Val( 2S) 1.43847 -0.67186 48 N 8 S Ryd( 3S) 0.00104 1.39020 49 N 8 S Ryd( 4S) 0.00000 3.83676 50 N 8 px Val( 2p) 1.44429 -0.27995 51 N 8 px Ryd( 3p) 0.00046 0.76246 52 N 8 py Val( 2p) 1.44429 -0.27995 53 N 8 py Ryd( 3p) 0.00046 0.76246 54 N 8 pz Val( 2p) 1.62712 -0.30117 55 N 8 pz Ryd( 3p) 0.00337 0.79994 56 N 8 dxy Ryd( 3d) 0.00029 2.38742 57 N 8 dxz Ryd( 3d) 0.00111 2.16243 58 N 8 dyz Ryd( 3d) 0.00111 2.16243 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38742 60 N 8 dz2 Ryd( 3d) 0.00004 2.30076 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05880 0.00000 1.05828 0.00052 1.05880 H 2 -0.05880 0.00000 1.05828 0.00052 1.05880 H 3 -0.05880 0.00000 1.05828 0.00052 1.05880 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 0.43631 0.00000 0.56150 0.00219 0.56369 B 7 -0.17045 1.99948 3.16405 0.00692 5.17045 N 8 -0.96210 1.99973 5.95418 0.00819 7.96210 ======================================================================= * 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 ( 99.8710% of 18) Natural Rydberg Basis 0.02323 ( 0.1290% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99085) BD ( 1) H 1 - B 7 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2260 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 2. (1.99085) BD ( 1) H 2 - B 7 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2260 -0.0155 -0.0219 0.0035 -0.0020 0.0127 -0.0157 3. (1.99085) BD ( 1) H 3 - B 7 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2260 -0.0155 0.0219 -0.0035 -0.0020 0.0127 -0.0157 4. (1.99648) BD ( 1) H 4 - N 8 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0021 5. (1.99648) BD ( 1) H 5 - N 8 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0021 6. (1.99648) BD ( 1) H 6 - N 8 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 7. (1.99380) BD ( 1) B 7 - N 8 ( 18.11%) 0.4256* B 7 s( 15.49%)p 5.44( 84.26%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 81.89%) 0.9049* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00014) RY*( 1) H 1 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9898 0.0000 -0.0344 0.1385 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00001) RY*( 3) H 1 s( 0.14%)p99.99( 99.86%) 13. (0.00001) RY*( 4) H 1 s( 1.93%)p50.88( 98.07%) 14. (0.00014) RY*( 1) H 2 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9898 -0.0298 0.0172 0.1385 15. (0.00001) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) 16. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 17. (0.00001) RY*( 4) H 2 s( 1.93%)p50.88( 98.07%) 18. (0.00014) RY*( 1) H 3 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9898 0.0298 0.0172 0.1385 19. (0.00001) RY*( 2) H 3 s( 0.11%)p99.99( 99.89%) 20. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 21. (0.00001) RY*( 4) H 3 s( 1.93%)p50.88( 98.07%) 22. (0.00119) RY*( 1) H 4 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0000 -0.0415 0.2942 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 24. (0.00021) RY*( 3) H 4 s( 8.83%)p10.33( 91.17%) 0.0002 0.2972 0.0000 0.1385 -0.9447 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0359 0.0208 0.2942 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 28. (0.00021) RY*( 3) H 5 s( 8.83%)p10.33( 91.17%) 0.0002 0.2972 -0.1199 -0.0692 -0.9447 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.0359 0.0208 0.2942 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 32. (0.00021) RY*( 3) H 6 s( 8.83%)p10.33( 91.17%) 0.0002 0.2972 0.1199 -0.0692 -0.9447 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 -0.1269 0.2437 0.0000 0.0000 0.0000 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 0.2437 -0.1269 0.0000 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.83( 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 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%)d54.28( 98.19%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.84%)d16.13( 94.16%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 6.04%)d15.56( 93.96%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.61%)d61.14( 98.39%) 43. (0.00000) RY*(10) B 7 s( 0.75%)p 6.79( 5.07%)d99.99( 94.18%) 44. (0.00048) RY*( 1) N 8 s( 59.90%)p 0.63( 37.74%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 0.0000 0.0000 0.0000 0.0000 0.0350 0.6133 0.0000 0.0000 0.0000 0.0000 -0.1535 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0557 0.0000 0.0000 0.0000 0.0000 -0.2205 0.9735 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 -0.0557 0.0000 0.0000 0.0000 0.0000 0.9735 -0.2205 0.0000 47. (0.00003) RY*( 4) N 8 s( 38.63%)p 1.59( 61.30%)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( 99.68%)d 0.00( 0.32%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.31( 0.57%)d52.77( 97.58%) 54. (0.00206) BD*( 1) H 1 - B 7 ( 46.87%) 0.6846* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0000 -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 55. (0.00206) BD*( 1) H 2 - B 7 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0140 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 56. (0.00206) BD*( 1) H 3 - B 7 ( 46.87%) 0.6846* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0140 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 57. (0.00812) BD*( 1) H 4 - N 8 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0021 58. (0.00812) BD*( 1) H 5 - N 8 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0021 59. (0.00812) BD*( 1) H 6 - N 8 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.89%) 0.9049* B 7 s( 15.49%)p 5.44( 84.26%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 18.11%) -0.4256* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - B 7 75.4 90.0 -- -- -- 106.6 270.0 2.0 2. BD ( 1) H 2 - B 7 75.4 330.0 -- -- -- 106.6 150.0 2.0 3. BD ( 1) H 3 - B 7 75.4 210.0 -- -- -- 106.6 30.0 2.0 4. BD ( 1) H 4 - N 8 111.0 270.0 -- -- -- 67.3 90.0 1.7 5. BD ( 1) H 5 - N 8 111.0 30.0 -- -- -- 67.3 210.0 1.7 6. BD ( 1) H 6 - N 8 111.0 150.0 -- -- -- 67.3 330.0 1.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 7 / 57. BD*( 1) H 4 - N 8 2.15 0.76 0.036 1. BD ( 1) H 1 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 7 / 59. BD*( 1) H 6 - N 8 2.15 0.76 0.036 2. BD ( 1) H 2 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 7 / 58. BD*( 1) H 5 - N 8 2.15 0.76 0.036 3. BD ( 1) H 3 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 8 / 35. RY*( 2) B 7 0.52 1.22 0.023 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.99085 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99085 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99085 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99648 -0.67478 60(g),35(v) 5. BD ( 1) H 5 - N 8 1.99648 -0.67478 60(g) 6. BD ( 1) H 6 - N 8 1.99648 -0.67478 60(g) 7. BD ( 1) B 7 - N 8 1.99380 -0.59793 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58910 60(g) 9. CR ( 1) N 8 1.99973 -14.26074 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83241 11. RY*( 2) H 1 0.00001 2.33160 12. RY*( 3) H 1 0.00001 2.90614 13. RY*( 4) H 1 0.00001 2.30129 14. RY*( 1) H 2 0.00014 0.83241 15. RY*( 2) H 2 0.00001 2.76261 16. RY*( 3) H 2 0.00001 2.47513 17. RY*( 4) H 2 0.00001 2.30129 18. RY*( 1) H 3 0.00014 0.83241 19. RY*( 2) H 3 0.00001 2.76261 20. RY*( 3) H 3 0.00001 2.47513 21. RY*( 4) H 3 0.00001 2.30129 22. RY*( 1) H 4 0.00119 0.72011 23. RY*( 2) H 4 0.00022 2.29794 24. RY*( 3) H 4 0.00021 2.15124 25. RY*( 4) H 4 0.00001 2.96015 26. RY*( 1) H 5 0.00119 0.72011 27. RY*( 2) H 5 0.00022 2.29794 28. RY*( 3) H 5 0.00021 2.15124 29. RY*( 4) H 5 0.00001 2.96015 30. RY*( 1) H 6 0.00119 0.72011 31. RY*( 2) H 6 0.00022 2.29794 32. RY*( 3) H 6 0.00021 2.15124 33. RY*( 4) H 6 0.00001 2.96015 34. RY*( 1) B 7 0.00100 0.54827 35. RY*( 2) B 7 0.00100 0.54827 36. RY*( 3) B 7 0.00067 0.60730 37. RY*( 4) B 7 0.00002 0.82443 38. RY*( 5) B 7 0.00000 3.51455 39. RY*( 6) B 7 0.00000 1.95203 40. RY*( 7) B 7 0.00000 1.63068 41. RY*( 8) B 7 0.00000 1.63799 42. RY*( 9) B 7 0.00000 1.94472 43. RY*( 10) B 7 0.00000 1.83582 44. RY*( 1) N 8 0.00048 1.25773 45. RY*( 2) N 8 0.00032 2.28888 46. RY*( 3) N 8 0.00032 2.28888 47. RY*( 4) N 8 0.00003 0.95479 48. RY*( 5) N 8 0.00000 3.82322 49. RY*( 6) N 8 0.00000 2.25295 50. RY*( 7) N 8 0.00000 0.76432 51. RY*( 8) N 8 0.00000 0.76591 52. RY*( 9) N 8 0.00000 2.25136 53. RY*( 10) N 8 0.00000 2.29894 54. BD*( 1) H 1 - B 7 0.00206 0.48686 55. BD*( 1) H 2 - B 7 0.00206 0.48686 56. BD*( 1) H 3 - B 7 0.00206 0.48686 57. BD*( 1) H 4 - N 8 0.00812 0.41802 58. BD*( 1) H 5 - N 8 0.00812 0.41802 59. BD*( 1) H 6 - N 8 0.00812 0.41802 60. BD*( 1) B 7 - N 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0614 -0.0464 -0.0066 21.3723 21.3783 40.8278 Low frequencies --- 266.0577 632.3624 640.1185 Diagonal vibrational polarizability: 2.5454842 2.5455019 5.0217200 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 -- 266.0434 632.3624 640.1183 Red. masses -- 1.0078 4.9959 1.0451 Frc consts -- 0.0420 1.1771 0.2523 IR Inten -- 0.0000 13.9979 3.5367 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 0.00 0.00 0.00 0.03 0.29 0.00 -0.11 0.46 2 1 -0.18 -0.32 0.00 0.03 -0.02 0.29 -0.02 -0.14 -0.23 3 1 -0.18 0.32 0.00 -0.03 -0.02 0.29 0.02 -0.14 -0.23 4 1 0.45 0.00 0.00 0.00 0.00 -0.36 0.00 -0.17 0.59 5 1 -0.22 0.39 0.00 0.00 0.00 -0.36 0.02 -0.20 -0.29 6 1 -0.22 -0.39 0.00 0.00 0.00 -0.36 -0.02 -0.20 -0.29 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 -- 640.1189 1069.5093 1069.5108 Red. masses -- 1.0451 1.3346 1.3346 Frc consts -- 0.2523 0.8994 0.8994 IR Inten -- 3.5343 40.5348 40.5371 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.00 0.00 0.00 -0.04 0.63 0.17 0.00 0.00 2 1 0.12 0.02 -0.40 -0.06 -0.14 -0.31 0.07 0.06 -0.54 3 1 0.12 -0.02 0.40 0.06 -0.14 -0.31 0.07 -0.06 0.54 4 1 0.21 0.00 0.00 0.00 0.07 -0.45 -0.13 0.00 0.00 5 1 0.18 -0.02 0.51 -0.03 0.11 0.22 -0.08 0.03 -0.39 6 1 0.18 0.02 -0.51 0.03 0.11 0.22 -0.08 -0.03 0.39 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 -- 1196.7465 1203.6048 1203.6050 Red. masses -- 1.1453 1.0609 1.0609 Frc consts -- 0.9665 0.9055 0.9055 IR Inten -- 109.0066 3.4982 3.4989 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 2 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 3 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 4 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 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 -- 1329.9816 1676.6092 1676.6097 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2290 1.7481 1.7481 IR Inten -- 113.6622 27.5390 27.5392 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 3 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 4 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 5 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 6 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 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 -- 2470.3441 2530.3823 2530.3827 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2161 4.2161 IR Inten -- 67.2510 231.3476 231.3229 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.56 0.15 -0.01 0.00 0.00 0.00 0.78 0.21 2 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 3 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 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 -- 3462.6031 3579.5211 3579.5214 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2548 8.2444 8.2444 IR Inten -- 2.5105 27.9342 27.9343 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 5 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 6 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 0.25 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 0.00 -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 -- 24.56600 103.12980 103.12980 X 0.00000 -0.33485 0.94227 Y 0.00000 0.94227 0.33485 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52576 0.83985 0.83985 Rotational constants (GHZ): 73.46501 17.49971 17.49971 Zero-point vibrational energy 183971.1 (Joules/Mol) 43.97016 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.78 909.83 920.99 920.99 1538.78 (Kelvin) 1538.79 1721.85 1731.72 1731.72 1913.54 2412.26 2412.26 3554.27 3640.65 3640.65 4981.91 5150.13 5150.13 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= -83.154619 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.002 57.336 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 3.090 Vibration 1 0.672 1.735 1.622 Q Log10(Q) Ln(Q) Total Bot 0.125899D-21 -21.899979 -50.426566 Total V=0 0.213960D+11 10.330333 23.786472 Vib (Bot) 0.959402D-32 -32.017999 -73.724168 Vib (Bot) 1 0.727885D+00 -0.137937 -0.317612 Vib (V=0) 0.163047D+01 0.212314 0.488870 Vib (V=0) 1 0.138307D+01 0.140845 0.324307 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192875D+04 3.285277 7.564629 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000118205 0.000036421 2 1 -0.000102368 0.000059102 0.000036421 3 1 0.000102368 0.000059102 0.000036421 4 1 0.000000000 0.000100775 -0.000049526 5 1 -0.000087274 -0.000050387 -0.000049526 6 1 0.000087274 -0.000050387 -0.000049526 7 5 0.000000000 0.000000000 -0.000027069 8 7 0.000000000 0.000000000 0.000066384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118205 RMS 0.000060849 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 0.19821 0.30432 0.50810 0.50810 Eigenvalues --- 0.61180 0.94707 0.94707 Angle between quadratic step and forces= 42.91 degrees. ClnCor: largest displacement from symmetrization is 2.24D-08 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. TrRot= 0.000000 0.000000 0.000010 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 2.21290 -0.00012 0.00000 -0.00052 -0.00052 2.21238 Z1 -2.34640 0.00004 0.00000 0.00041 0.00042 -2.34598 X2 1.91643 -0.00010 0.00000 -0.00045 -0.00045 1.91597 Y2 -1.10645 0.00006 0.00000 0.00026 0.00026 -1.10619 Z2 -2.34640 0.00004 0.00000 0.00041 0.00042 -2.34598 X3 -1.91643 0.00010 0.00000 0.00045 0.00045 -1.91597 Y3 -1.10645 0.00006 0.00000 0.00026 0.00026 -1.10619 Z3 -2.34640 0.00004 0.00000 0.00041 0.00042 -2.34598 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -1.79671 0.00010 0.00000 0.00017 0.00017 -1.79654 Z4 2.07251 -0.00005 0.00000 -0.00049 -0.00047 2.07204 X5 1.55599 -0.00009 0.00000 -0.00015 -0.00015 1.55585 Y5 0.89835 -0.00005 0.00000 -0.00009 -0.00009 0.89827 Z5 2.07251 -0.00005 0.00000 -0.00049 -0.00047 2.07204 X6 -1.55599 0.00009 0.00000 0.00015 0.00015 -1.55585 Y6 0.89835 -0.00005 0.00000 -0.00009 -0.00009 0.89827 Z6 2.07251 -0.00005 0.00000 -0.00049 -0.00047 2.07204 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 -1.77032 -0.00003 0.00000 0.00035 0.00036 -1.76996 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 1.38189 0.00007 0.00000 -0.00021 -0.00020 1.38169 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000525 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-1.654139D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-104|Freq|RB3LYP|6-31G(d,p)|B1H6N1|ZZ3116|17 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |BH3NH3 frequency and mos||0,1|H,0.0000000024,1.1710168,-1.24166052|H, 1.0141302954,-0.5855084013,-1.24166052|H,-1.0141302978,-0.5855083971,- 1.24166052|H,-0.000000002,-0.95077625,1.09672641|H,0.8233963873,0.4753 881241,1.09672641|H,-0.8233963853,0.4753881275,1.09672641|B,0.,0.00000 00006,-0.93681256|N,0.,0.0000000006,0.73126644||Version=EM64W-G09RevD. 01|State=1-A1|HF=-83.2246901|RMSD=5.641e-009|RMSF=6.085e-005|ZeroPoint =0.0700709|Thermal=0.0739102|Dipole=0.,0.,2.189329|DipoleDeriv=-0.1045 94,0.,0.,0.,-0.405142,0.0880618,0.,-0.0138614,-0.1964889,-0.33002,0.13 01316,0.07624,0.1301441,-0.1797285,-0.044018,-0.0120171,0.0069375,-0.1 964716,-0.33002,-0.1301316,-0.07624,-0.1301441,-0.1797285,-0.044018,0. 0120171,0.0069375,-0.1964716,0.2037952,0.,0.,0.,0.1719211,0.0372248,0. ,0.0605454,0.1660629,0.1798897,-0.0138006,-0.0322357,-0.0138003,0.1958 276,-0.01861,-0.0524241,-0.0302676,0.1660759,0.1798897,0.0138006,0.032 2357,0.0138003,0.1958276,-0.01861,0.0524241,-0.0302676,0.1660759,0.399 7234,0.,0.,0.,0.3996875,-0.000049,0.,-0.0000683,0.7840257,-0.1986343,0 .,0.,0.,-0.1986714,-0.0000123,0.,0.0000203,-0.6928685|Polar=24.1107794 ,0.,24.1100707,0.,-0.0004385,22.9524437|PG=C03V [C3(B1N1),3SGV(H2)]|NI mag=0||0.03140539,0.,0.20893041,0.,-0.04800567,0.05021561,0.00204544,0 .00091771,-0.00052880,0.16454915,0.01632513,-0.00790972,-0.00552814,-0 .07687059,0.07578665,-0.00505191,0.00230612,0.00436668,-0.04157413,0.0 2400284,0.05021561,0.00204544,-0.00091771,0.00052880,-0.01288730,-0.00 770371,-0.00452311,0.16454915,-0.01632513,-0.00790972,-0.00552814,0.00 770371,0.00702301,0.00322202,0.07687059,0.07578664,0.00505191,0.002306 12,0.00436668,0.00452311,0.00322202,0.00436668,0.04157413,0.02400284,0 .05021561,0.00081812,0.,0.,-0.00062051,0.00008925,0.00000219,-0.000620 51,-0.00008925,-0.00000219,0.05922674,0.,0.00165450,-0.00002826,-0.000 07815,-0.00000841,-0.00066069,0.00007815,-0.00000841,-0.00066069,0.,0. 40265177,0.,-0.00131783,-0.00667839,0.00042329,-0.00106296,0.00191988, -0.00042329,-0.00106296,0.00191988,0.,-0.12828998,0.08773710,-0.000156 63,0.00034597,0.00057108,-0.00016624,0.00018413,0.00057327,0.00144541, 0.00036216,0.00002447,0.00221456,0.00282118,0.00036105,0.31679551,0.00 017858,-0.00047229,0.00033224,0.00035152,-0.00046268,0.00032845,0.0003 6216,0.00102722,0.00001413,-0.03194642,-0.01460090,-0.01583208,0.14870 740,0.14508300,0.00070890,0.00089806,0.00191988,0.00113220,0.00016489, 0.00191988,0.00114127,0.00065892,-0.00667839,0.01389150,0.00760336,0.0 0305837,0.11110239,0.06414499,0.08773710,-0.00015663,-0.00034597,-0.00 057108,0.00144541,-0.00036216,-0.00002447,-0.00016624,-0.00018413,-0.0 0057327,0.00221456,-0.00282118,-0.00036105,-0.02300864,0.01738380,0.01 353046,0.31679551,-0.00017858,-0.00047229,0.00033224,-0.00036216,0.001 02722,0.00001413,-0.00035152,-0.00046268,0.00032845,0.03194642,-0.0146 0090,-0.01583208,-0.01738380,0.01062230,0.00822871,-0.14870740,0.14508 300,-0.00070890,0.00089806,0.00191988,-0.00114127,0.00065892,-0.006678 39,-0.00113220,0.00016489,0.00191988,-0.01389150,0.00760336,0.00305837 ,-0.01353046,0.00822871,0.00305837,-0.11110239,0.06414499,0.08773710,- 0.03642436,0.,0.,-0.15475000,0.06831561,0.02854239,-0.15475000,-0.0683 1561,-0.02854239,0.00072597,0.,0.,0.00166039,0.00053952,-0.02013368,0. 00166039,-0.00053952,0.02013368,0.39524667,0.,-0.19419216,0.03295848,0 .06831567,-0.07586633,-0.01647882,-0.06831567,-0.07586633,-0.01647882, 0.,0.00197151,0.02324852,0.00053947,0.00103742,-0.01162428,-0.00053947 ,0.00103742,-0.01162428,0.,0.39524666,0.,0.04134870,-0.04197498,0.0358 1080,-0.02067513,-0.04197418,-0.03581080,-0.02067513,-0.04197418,0.,0. 00269734,-0.00485338,-0.00233592,-0.00134871,-0.00485304,0.00233592,-0 .00134871,-0.00485304,0.,0.00000052,0.19707872,0.00042303,0.,0.,0.0003 8479,0.00002241,0.02205541,0.00038478,-0.00002241,-0.02205541,-0.06395 853,0.,0.,-0.29878480,-0.13557709,-0.12137273,-0.29878480,0.13557709,0 .12137273,-0.05337002,0.,0.,0.71370567,0.,0.00037146,0.02546708,0.0000 2279,0.00041015,-0.01273391,-0.00002279,0.00041015,-0.01273391,0.,-0.3 7705956,0.14014963,-0.13557678,-0.14223406,-0.07007452,0.13557678,-0.1 4223406,-0.07007453,0.,-0.05336827,0.00000275,0.,0.71370471,0.,0.00156 534,-0.01413511,0.00135454,-0.00078176,-0.01413560,-0.00135454,-0.0007 8176,-0.01413560,0.,0.11173597,-0.08616208,-0.09676594,-0.05586775,-0. 08616202,0.09676594,-0.05586775,-0.08616202,0.,-0.00000215,-0.05659820 ,0.,-0.00000243,0.35749148||0.,0.00011820,-0.00003642,0.00010237,-0.00 005910,-0.00003642,-0.00010237,-0.00005910,-0.00003642,0.,-0.00010077, 0.00004953,0.00008727,0.00005039,0.00004953,-0.00008727,0.00005039,0.0 0004953,0.,0.,0.00002707,0.,0.,-0.00006638|||@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 16:51:43 2018.