Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8928. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 13-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ccl216\Desktop\NH3BH3\CHINGLAM_NH3BH3_OPT3_freq2.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 Opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. -1.17071 -1.24155 H -1.01387 0.58536 -1.24155 H 1.01387 0.58536 -1.24155 H 0. 0.95081 1.0961 H -0.82343 -0.47541 1.0961 H 0.82343 -0.47541 1.0961 B 0. 0. -0.93658 N 0. 0. 0.73132 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 -1.170714 -1.241548 2 1 0 -1.013868 0.585357 -1.241548 3 1 0 1.013868 0.585357 -1.241548 4 1 0 0.000000 0.950811 1.096104 5 1 0 -0.823427 -0.475406 1.096104 6 1 0 0.823427 -0.475406 1.096104 7 5 0 0.000000 0.000000 -0.936576 8 7 0 0.000000 0.000000 0.731316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027736 0.000000 3 H 2.027736 2.027736 0.000000 4 H 3.156816 2.574122 2.574122 0.000000 5 H 2.574122 2.574122 3.156816 1.646854 0.000000 6 H 2.574122 3.156816 2.574122 1.646854 1.646854 7 B 1.209785 1.209785 1.209785 2.244065 2.244066 8 N 2.294071 2.294071 2.294071 1.018387 1.018388 6 7 8 6 H 0.000000 7 B 2.244066 0.000000 8 N 1.018388 1.667892 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 -1.170714 -1.241548 2 1 0 -1.013868 0.585357 -1.241548 3 1 0 1.013868 0.585357 -1.241548 4 1 0 0.000000 0.950811 1.096104 5 1 0 -0.823427 -0.475406 1.096104 6 1 0 0.823427 -0.475406 1.096104 7 5 0 0.000000 0.000000 -0.936576 8 7 0 0.000000 0.000000 0.731316 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4857818 17.5056162 17.5056162 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 40.4423690686 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) = -83.2246901998 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= 6.98D-06 7.30D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.66D-09 3.37D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.72D-12 6.86D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.38D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.71 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 -- -14.41336 -6.67455 -0.94745 -0.54798 -0.54798 Alpha occ. eigenvalues -- -0.50374 -0.34680 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02819 0.10589 0.10589 0.18573 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24966 0.45501 0.45501 0.47854 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66852 0.78872 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88756 0.95663 0.95663 0.99967 Alpha virt. eigenvalues -- 1.18490 1.18490 1.44161 1.54924 1.54924 Alpha virt. eigenvalues -- 1.66098 1.76104 1.76104 2.00502 2.08659 Alpha virt. eigenvalues -- 2.18097 2.18097 2.27074 2.27074 2.29462 Alpha virt. eigenvalues -- 2.44347 2.44347 2.44826 2.69209 2.69209 Alpha virt. eigenvalues -- 2.72374 2.90710 2.90710 3.04075 3.16422 Alpha virt. eigenvalues -- 3.21907 3.21907 3.40187 3.40187 3.63707 Alpha virt. eigenvalues -- 4.11369 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41336 -6.67455 -0.94745 -0.54798 -0.54798 1 1 H 1S 0.00004 -0.00063 0.00783 -0.02018 0.00000 2 2S 0.00008 0.00507 0.00792 -0.01933 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00091 4 3PY 0.00001 0.00030 0.00134 -0.00045 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 0.00966 -0.01674 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 0.00966 0.01674 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 0.13833 0.27406 0.00000 17 2S -0.00040 0.00134 0.01200 0.15447 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.01217 19 3PY 0.00008 -0.00013 -0.01847 -0.00936 0.00000 20 3PZ 0.00003 -0.00023 -0.00527 -0.00653 0.00000 21 5 H 1S 0.00022 0.00012 0.13833 -0.13703 -0.23734 22 2S -0.00040 0.00134 0.01200 -0.07724 -0.13378 23 3PX -0.00007 0.00011 0.01599 -0.00932 -0.00398 24 3PY -0.00004 0.00007 0.00923 0.00679 -0.00932 25 3PZ 0.00003 -0.00023 -0.00527 0.00327 0.00566 26 6 H 1S 0.00022 0.00012 0.13833 -0.13703 0.23734 27 2S -0.00040 0.00134 0.01200 -0.07724 0.13378 28 3PX 0.00007 -0.00011 -0.01599 0.00932 -0.00398 29 3PY -0.00004 0.00007 0.00923 0.00679 0.00932 30 3PZ 0.00003 -0.00023 -0.00527 0.00327 -0.00566 31 7 B 1S -0.00001 0.99298 -0.02706 0.00000 0.00000 32 2S -0.00017 0.05631 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 0.04155 0.00000 0.00000 36 3S -0.00072 -0.02601 -0.01980 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 -0.00179 38 3PY 0.00000 0.00000 0.00000 -0.00179 0.00000 39 3PZ -0.00024 -0.00134 -0.00933 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 0.01345 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 0.00731 45 4YZ 0.00000 0.00000 0.00000 0.00731 0.00000 46 8 N 1S 0.99264 -0.00011 -0.20478 0.00000 0.00000 47 2S 0.03475 0.00002 0.42802 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.49484 49 2PY 0.00000 0.00000 0.00000 0.49484 0.00000 50 2PZ 0.00085 0.00036 0.06379 0.00000 0.00000 51 3S 0.00450 0.00152 0.43476 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.25305 53 3PY 0.00000 0.00000 0.00000 0.25305 0.00000 54 3PZ -0.00033 -0.00170 0.02078 0.00000 0.00000 55 4XX -0.00828 -0.00020 -0.00879 -0.01244 0.00000 56 4YY -0.00828 -0.00020 -0.00879 0.01244 0.00000 57 4ZZ -0.00847 -0.00058 -0.00784 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.01436 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.01942 60 4YZ 0.00000 0.00000 0.00000 0.01942 0.00000 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50374 -0.34680 -0.26700 -0.26700 0.02819 1 1 H 1S -0.10026 0.13722 0.00000 -0.27188 0.01760 2 2S -0.07599 0.14667 0.00000 -0.31806 -0.10523 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 -0.10026 0.13722 -0.23545 0.13594 0.01760 7 2S -0.07599 0.14667 -0.27545 0.15903 -0.10523 8 3PX -0.00634 0.00518 -0.00283 0.00477 0.00145 9 3PY 0.00366 -0.00299 0.00477 0.00267 -0.00084 10 3PZ -0.00295 -0.00065 -0.00429 0.00248 -0.00460 11 3 H 1S -0.10026 0.13722 0.23545 0.13594 0.01760 12 2S -0.07599 0.14667 0.27545 0.15903 -0.10523 13 3PX 0.00634 -0.00518 -0.00283 -0.00477 -0.00145 14 3PY 0.00366 -0.00299 -0.00477 0.00267 -0.00084 15 3PZ -0.00295 -0.00065 0.00429 0.00248 -0.00460 16 4 H 1S 0.06596 0.04107 0.00000 -0.06625 -0.06482 17 2S 0.03292 0.06121 0.00000 -0.06967 -0.84326 18 3PX 0.00000 0.00000 -0.00172 0.00000 0.00000 19 3PY -0.00612 -0.00293 0.00000 0.00110 -0.01191 20 3PZ 0.00820 0.00996 0.00000 -0.00226 -0.00240 21 5 H 1S 0.06596 0.04107 0.05737 0.03312 -0.06482 22 2S 0.03292 0.06121 0.06033 0.03483 -0.84326 23 3PX 0.00530 0.00254 0.00040 0.00122 0.01032 24 3PY 0.00306 0.00147 0.00122 -0.00101 0.00596 25 3PZ 0.00820 0.00996 0.00196 0.00113 -0.00240 26 6 H 1S 0.06596 0.04107 -0.05737 0.03312 -0.06482 27 2S 0.03292 0.06121 -0.06033 0.03483 -0.84326 28 3PX -0.00530 -0.00254 0.00040 -0.00122 -0.01032 29 3PY 0.00306 0.00147 -0.00122 -0.00101 0.00596 30 3PZ 0.00820 0.00996 -0.00196 0.00113 -0.00240 31 7 B 1S 0.16049 -0.09544 0.00000 0.00000 -0.01384 32 2S -0.24186 0.16407 0.00000 0.00000 0.01921 33 2PX 0.00000 0.00000 0.37439 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.37439 0.00000 35 2PZ -0.07401 -0.23504 0.00000 0.00000 -0.11801 36 3S -0.15372 0.13973 0.00000 0.00000 0.21221 37 3PX 0.00000 0.00000 0.15730 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.15730 0.00000 39 3PZ -0.01274 -0.04999 0.00000 0.00000 -0.22372 40 4XX 0.00312 0.01772 0.00000 0.02099 -0.00124 41 4YY 0.00312 0.01772 0.00000 -0.02099 -0.00124 42 4ZZ -0.01026 -0.03164 0.00000 0.00000 -0.00568 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 0.01254 0.05027 0.00000 0.00000 -0.13143 47 2S -0.02559 -0.12054 0.00000 0.00000 0.19939 48 2PX 0.00000 0.00000 -0.07194 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.07194 0.00000 50 2PZ 0.39107 0.38028 0.00000 0.00000 0.16031 51 3S -0.05246 -0.22868 0.00000 0.00000 1.77385 52 3PX 0.00000 0.00000 -0.02337 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.02337 0.00000 54 3PZ 0.24647 0.25619 0.00000 0.00000 0.30083 55 4XX 0.00144 -0.00034 0.00000 0.00554 -0.04115 56 4YY 0.00144 -0.00034 0.00000 -0.00554 -0.04115 57 4ZZ -0.00295 0.01052 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 -- 0.10589 0.10589 0.18573 0.22070 0.22070 1 1 H 1S -0.00718 0.00000 0.04527 0.10416 0.00000 2 2S 0.02788 0.00000 0.31405 1.89530 0.00000 3 3PX 0.00000 -0.00216 0.00000 0.00000 0.01724 4 3PY 0.00041 0.00000 -0.00391 -0.00004 0.00000 5 3PZ 0.00358 0.00000 0.01322 -0.00017 0.00000 6 2 H 1S 0.00359 0.00622 0.04527 -0.05208 0.09021 7 2S -0.01394 -0.02414 0.31405 -0.94765 1.64138 8 3PX 0.00076 -0.00085 -0.00338 0.00748 0.00428 9 3PY 0.00172 -0.00076 0.00195 0.01292 0.00748 10 3PZ -0.00179 -0.00310 0.01322 0.00008 -0.00015 11 3 H 1S 0.00359 -0.00622 0.04527 -0.05208 -0.09021 12 2S -0.01394 0.02414 0.31405 -0.94765 -1.64138 13 3PX -0.00076 -0.00085 0.00338 -0.00748 0.00428 14 3PY 0.00172 0.00076 0.00195 0.01292 -0.00748 15 3PZ -0.00179 0.00310 0.01322 0.00008 0.00015 16 4 H 1S 0.13865 0.00000 -0.04243 -0.05436 0.00000 17 2S 1.57247 0.00000 -0.43342 -0.10461 0.00000 18 3PX 0.00000 0.00817 0.00000 0.00000 -0.00142 19 3PY 0.00463 0.00000 -0.00205 -0.00099 0.00000 20 3PZ 0.00570 0.00000 0.00399 -0.01849 0.00000 21 5 H 1S -0.06932 0.12007 -0.04243 0.02718 0.04708 22 2S -0.78623 1.36180 -0.43342 0.05231 0.09060 23 3PX 0.00554 -0.00143 0.00178 0.00018 -0.00110 24 3PY -0.00497 -0.00554 0.00103 -0.00131 0.00018 25 3PZ -0.00285 0.00494 0.00399 0.00925 0.01601 26 6 H 1S -0.06932 -0.12007 -0.04243 0.02718 -0.04708 27 2S -0.78623 -1.36180 -0.43342 0.05231 -0.09060 28 3PX -0.00554 -0.00143 -0.00178 -0.00018 -0.00110 29 3PY -0.00497 0.00554 0.00103 -0.00131 -0.00018 30 3PZ -0.00285 -0.00494 0.00399 0.00925 -0.01601 31 7 B 1S 0.00000 0.00000 -0.03322 0.00000 0.00000 32 2S 0.00000 0.00000 0.02379 0.00000 0.00000 33 2PX 0.00000 0.03243 0.00000 0.00000 0.30278 34 2PY -0.03243 0.00000 0.00000 0.30278 0.00000 35 2PZ 0.00000 0.00000 0.36093 0.00000 0.00000 36 3S 0.00000 0.00000 0.17096 0.00000 0.00000 37 3PX 0.00000 -0.14098 0.00000 0.00000 1.89416 38 3PY 0.14098 0.00000 0.00000 1.89416 0.00000 39 3PZ 0.00000 0.00000 1.36316 0.00000 0.00000 40 4XX -0.00415 0.00000 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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 0.02712 -0.00262 0.00331 0.00110 0.00084 48 2PX 0.06371 0.02223 0.00080 0.00188 0.00082 49 2PY 0.02124 0.00741 0.00188 0.00022 0.00027 50 2PZ 0.01166 0.00515 0.00125 0.00042 0.00105 51 3S 0.03834 -0.01476 0.00210 0.00070 0.00076 52 3PX 0.05494 0.03067 -0.00007 0.00057 0.00025 53 3PY 0.01831 0.01022 0.00057 0.00060 0.00008 54 3PZ 0.01175 0.00926 0.00042 0.00014 0.00179 55 4XX 0.00058 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 0.18003 33 2PX 0.00000 0.00000 0.28483 34 2PY 0.00000 0.00000 0.00000 0.28483 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12490 36 3S -0.02516 0.09815 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07335 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07335 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01534 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 0.04454 51 3S 0.00025 -0.00444 0.00000 0.00000 0.04499 52 3PX 0.00000 0.00000 0.00133 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00133 0.00000 54 3PZ -0.00273 0.01608 0.00000 0.00000 0.05586 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 -0.00161 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 0.08844 37 3PX 0.00000 0.04949 38 3PY 0.00000 0.00000 0.04949 39 3PZ 0.00000 0.00000 0.00000 0.00550 40 4XX 0.00290 0.00000 0.00000 0.00000 0.00172 41 4YY 0.00290 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 0.00187 -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 0.00208 0.00000 0.00000 0.00657 -0.00049 51 3S -0.02817 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 0.00231 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 -0.00031 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 0.00745 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 0.00916 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 2.05990 47 2S -0.02646 0.39918 48 2PX 0.00000 0.00000 0.50008 49 2PY 0.00000 0.00000 0.00000 0.50008 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60324 51 3S -0.03325 0.33370 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13180 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13180 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20266 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 -0.00616 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 0.48818 52 3PX 0.00000 0.12916 53 3PY 0.00000 0.00000 0.12916 54 3PZ 0.00000 0.00000 0.00000 0.25362 55 4XX -0.00517 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00517 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 0.52254 2 2S 0.58879 3 3PX 0.00108 4 3PY 0.00364 5 3PZ 0.00090 6 2 H 1S 0.52254 7 2S 0.58879 8 3PX 0.00300 9 3PY 0.00172 10 3PZ 0.00090 11 3 H 1S 0.52254 12 2S 0.58879 13 3PX 0.00300 14 3PY 0.00172 15 3PZ 0.00090 16 4 H 1S 0.50810 17 2S 0.16558 18 3PX 0.00416 19 3PY 0.01325 20 3PZ 0.00658 21 5 H 1S 0.50810 22 2S 0.16558 23 3PX 0.01098 24 3PY 0.00643 25 3PZ 0.00658 26 6 H 1S 0.50810 27 2S 0.16558 28 3PX 0.01098 29 3PY 0.00643 30 3PZ 0.00658 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60244 34 2PY 0.60244 35 2PZ 0.31545 36 3S 0.33495 37 3PX 0.25536 38 3PY 0.25536 39 3PZ 0.04274 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 0.78796 48 2PX 0.80888 49 2PY 0.80888 50 2PZ 0.92323 51 3S 0.84726 52 3PX 0.43247 53 3PY 0.43247 54 3PZ 0.57294 55 4XX -0.01098 56 4YY -0.01098 57 4ZZ -0.01310 58 4XY 0.00460 59 4XZ 0.00810 60 4YZ 0.00810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766682 -0.020036 -0.020036 0.003403 -0.001440 -0.001440 2 H -0.020036 0.766682 -0.020036 -0.001440 -0.001440 0.003403 3 H -0.020036 -0.020036 0.766682 -0.001440 0.003403 -0.001440 4 H 0.003403 -0.001440 -0.001440 0.418796 -0.021337 -0.021337 5 H -0.001440 -0.001440 0.003403 -0.021337 0.418796 -0.021337 6 H -0.001440 0.003403 -0.001440 -0.021337 -0.021337 0.418796 7 B 0.417380 0.417380 0.417380 -0.017555 -0.017555 -0.017555 8 N -0.027570 -0.027570 -0.027570 0.338576 0.338576 0.338576 7 8 1 H 0.417380 -0.027570 2 H 0.417380 -0.027570 3 H 0.417380 -0.027570 4 H -0.017555 0.338576 5 H -0.017555 0.338576 6 H -0.017555 0.338576 7 B 3.582194 0.182975 8 N 0.182975 6.475534 Mulliken charges: 1 1 H -0.116943 2 H -0.116943 3 H -0.116943 4 H 0.302334 5 H 0.302334 6 H 0.302334 7 B 0.035357 8 N -0.591528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315474 8 N 0.315474 APT charges: 1 1 H -0.235358 2 H -0.235357 3 H -0.235357 4 H 0.180835 5 H 0.180839 6 H 0.180839 7 B 0.527518 8 N -0.363973 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178553 8 N 0.178541 Electronic spatial extent (au): = 117.9197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5632 Tot= 5.5632 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5722 YY= -15.5722 ZZ= -16.1131 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1803 YY= 0.1803 ZZ= -0.3606 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5924 ZZZ= 18.3776 XYY= 0.0000 XXY= -1.5924 XXZ= 8.1070 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1070 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2829 YYYY= -34.2829 ZZZZ= -106.6931 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7841 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4276 XXZZ= -23.5154 YYZZ= -23.5154 XXYZ= -0.7841 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044236906860D+01 E-N=-2.729725403406D+02 KE= 8.236820753957D+01 Symmetry A' KE= 7.822532154571D+01 Symmetry A" KE= 4.142885993861D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413361 21.956788 2 (A1)--O -6.674547 10.799428 3 (A1)--O -0.947448 1.854294 4 (E)--O -0.547980 1.348084 5 (E)--O -0.547980 1.348084 6 (A1)--O -0.503742 1.216503 7 (A1)--O -0.346803 1.214205 8 (E)--O -0.267002 0.723359 9 (E)--O -0.267002 0.723359 10 (A1)--V 0.028190 1.063401 11 (E)--V 0.105893 1.055741 12 (E)--V 0.105893 1.055741 13 (A1)--V 0.185731 1.079056 14 (E)--V 0.220701 0.666557 15 (E)--V 0.220701 0.666557 16 (A1)--V 0.249656 1.206932 17 (E)--V 0.455007 1.389568 18 (E)--V 0.455007 1.389568 19 (A1)--V 0.478541 1.641205 20 (E)--V 0.652908 1.724390 21 (E)--V 0.652908 1.724390 22 (A1)--V 0.668520 2.062033 23 (A1)--V 0.788718 2.226678 24 (E)--V 0.801456 2.818130 25 (E)--V 0.801456 2.818130 26 (A1)--V 0.887564 2.303537 27 (E)--V 0.956632 2.076355 28 (E)--V 0.956632 2.076355 29 (A1)--V 0.999667 2.325835 30 (E)--V 1.184896 2.115705 31 (E)--V 1.184896 2.115705 32 (A1)--V 1.441612 2.589567 33 (E)--V 1.549236 2.506038 34 (E)--V 1.549236 2.506038 35 (A1)--V 1.660982 2.851808 36 (E)--V 1.761041 2.730447 37 (E)--V 1.761041 2.730447 38 (A2)--V 2.005021 2.906484 39 (A2)--V 2.086594 2.772375 40 (E)--V 2.180974 3.441482 41 (E)--V 2.180974 3.441482 42 (E)--V 2.270738 3.109989 43 (E)--V 2.270738 3.109989 44 (A1)--V 2.294624 3.615196 45 (E)--V 2.443469 3.302629 46 (E)--V 2.443469 3.302629 47 (A1)--V 2.448257 3.174894 48 (E)--V 2.692090 3.490898 49 (E)--V 2.692090 3.490898 50 (A1)--V 2.723742 3.721113 51 (E)--V 2.907100 3.974663 52 (E)--V 2.907100 3.974663 53 (A1)--V 3.040752 4.391168 54 (A1)--V 3.164222 5.632948 55 (E)--V 3.219073 4.594691 56 (E)--V 3.219073 4.594691 57 (E)--V 3.401865 5.213372 58 (E)--V 3.401865 5.213372 59 (A1)--V 3.637073 7.739438 60 (A1)--V 4.113694 9.216406 Total kinetic energy from orbitals= 8.236820753957D+01 Exact polarizability: 24.101 0.000 24.100 0.000 0.000 22.939 Approx polarizability: 31.230 0.000 31.230 0.000 0.000 26.325 ******************************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 Opt 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) 1.05826 0.04400 2 H 1 S Ryd( 2S) 0.00014 0.80211 3 H 1 px Ryd( 2p) 0.00001 2.33176 4 H 1 py Ryd( 2p) 0.00029 2.90411 5 H 1 pz Ryd( 2p) 0.00008 2.33639 6 H 2 S Val( 1S) 1.05826 0.04400 7 H 2 S Ryd( 2S) 0.00014 0.80211 8 H 2 px Ryd( 2p) 0.00022 2.76103 9 H 2 py Ryd( 2p) 0.00008 2.47485 10 H 2 pz Ryd( 2p) 0.00008 2.33639 11 H 3 S Val( 1S) 1.05826 0.04400 12 H 3 S Ryd( 2S) 0.00014 0.80211 13 H 3 px Ryd( 2p) 0.00022 2.76103 14 H 3 py Ryd( 2p) 0.00008 2.47485 15 H 3 pz Ryd( 2p) 0.00008 2.33639 16 H 4 S Val( 1S) 0.56149 0.09999 17 H 4 S Ryd( 2S) 0.00110 0.55191 18 H 4 px Ryd( 2p) 0.00022 2.29824 19 H 4 py Ryd( 2p) 0.00056 2.91533 20 H 4 pz Ryd( 2p) 0.00031 2.37482 21 H 5 S Val( 1S) 0.56149 0.09999 22 H 5 S Ryd( 2S) 0.00110 0.55191 23 H 5 px Ryd( 2p) 0.00048 2.76106 24 H 5 py Ryd( 2p) 0.00031 2.45252 25 H 5 pz Ryd( 2p) 0.00031 2.37482 26 H 6 S Val( 1S) 0.56149 0.09999 27 H 6 S Ryd( 2S) 0.00110 0.55191 28 H 6 px Ryd( 2p) 0.00048 2.76106 29 H 6 py Ryd( 2p) 0.00031 2.45252 30 H 6 pz Ryd( 2p) 0.00031 2.37482 31 B 7 S Cor( 1S) 1.99948 -6.58887 32 B 7 S Val( 2S) 0.85083 0.04303 33 B 7 S Ryd( 3S) 0.00019 0.80506 34 B 7 S Ryd( 4S) 0.00001 3.57319 35 B 7 px Val( 2p) 0.95402 0.11560 36 B 7 px Ryd( 3p) 0.00097 0.44949 37 B 7 py Val( 2p) 0.95402 0.11560 38 B 7 py Ryd( 3p) 0.00097 0.44949 39 B 7 pz Val( 2p) 0.40538 0.09581 40 B 7 pz Ryd( 3p) 0.00133 0.48337 41 B 7 dxy Ryd( 3d) 0.00093 1.98467 42 B 7 dxz Ryd( 3d) 0.00008 1.70367 43 B 7 dyz Ryd( 3d) 0.00008 1.70367 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98467 45 B 7 dz2 Ryd( 3d) 0.00143 1.93898 46 N 8 S Cor( 1S) 1.99973 -14.26078 47 N 8 S Val( 2S) 1.43821 -0.67173 48 N 8 S Ryd( 3S) 0.00104 1.39015 49 N 8 S Ryd( 4S) 0.00000 3.83699 50 N 8 px Val( 2p) 1.44431 -0.27992 51 N 8 px Ryd( 3p) 0.00046 0.76239 52 N 8 py Val( 2p) 1.44431 -0.27992 53 N 8 py Ryd( 3p) 0.00046 0.76239 54 N 8 pz Val( 2p) 1.62724 -0.30115 55 N 8 pz Ryd( 3p) 0.00337 0.79976 56 N 8 dxy Ryd( 3d) 0.00029 2.38840 57 N 8 dxz Ryd( 3d) 0.00111 2.16186 58 N 8 dyz Ryd( 3d) 0.00111 2.16186 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38840 60 N 8 dz2 Ryd( 3d) 0.00004 2.30131 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05878 0.00000 1.05826 0.00052 1.05878 H 2 -0.05878 0.00000 1.05826 0.00052 1.05878 H 3 -0.05878 0.00000 1.05826 0.00052 1.05878 H 4 0.43632 0.00000 0.56149 0.00219 0.56368 H 5 0.43632 0.00000 0.56149 0.00219 0.56368 H 6 0.43632 0.00000 0.56149 0.00219 0.56368 B 7 -0.17064 1.99948 3.16424 0.00692 5.17064 N 8 -0.96197 1.99973 5.95406 0.00818 7.96197 ======================================================================= * Total * 0.00000 3.99921 13.97757 0.02322 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97757 ( 99.8398% of 14) Natural Minimal Basis 17.97678 ( 99.8710% of 18) Natural Rydberg Basis 0.02322 ( 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 17.95500 0.04500 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95579 ( 99.684% of 14) ================== ============================ Total Lewis 17.95500 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00920 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04500 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99086) BD ( 1) H 1 - B 7 ( 53.12%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 ( 46.88%) 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 2. (1.99086) BD ( 1) H 2 - B 7 ( 53.12%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 ( 46.88%) 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 3. (1.99086) BD ( 1) H 3 - B 7 ( 53.12%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 ( 46.88%) 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 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 -0.0048 ( 72.14%) 0.8494* N 8 s( 21.55%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 0.4641 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3433 0.0046 0.0000 0.0000 0.0198 -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 0.0048 ( 72.14%) 0.8494* N 8 s( 21.55%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 -0.4641 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3433 -0.0046 -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 -0.0048 ( 72.14%) 0.8494* N 8 s( 21.55%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 0.4641 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3433 0.0046 -0.0098 0.0172 -0.0099 0.0057 -0.0021 7. (1.99379) BD ( 1) B 7 - N 8 ( 18.12%) 0.4256* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3931 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 ( 81.88%) 0.9049* N 8 s( 35.30%)p 1.83( 64.70%)d 0.00( 0.00%) -0.0001 -0.5939 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8032 -0.0435 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 -0.0346 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%)p50.90( 98.07%) 14. (0.00014) RY*( 1) H 2 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9898 -0.0300 0.0173 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%)p50.90( 98.07%) 18. (0.00014) RY*( 1) H 3 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9898 0.0300 0.0173 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%)p50.90( 98.07%) 22. (0.00119) RY*( 1) H 4 s( 91.12%)p 0.10( 8.88%) 0.0016 0.9546 0.0000 -0.0417 0.2951 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( 8.88%)p10.26( 91.12%) 0.0002 0.2980 0.0000 0.1385 -0.9445 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.12%)p 0.10( 8.88%) 0.0016 0.9546 0.0361 0.0208 0.2951 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( 8.88%)p10.26( 91.12%) 0.0002 0.2980 -0.1199 -0.0692 -0.9445 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.12%)p 0.10( 8.88%) 0.0016 0.9546 -0.0361 0.0208 0.2951 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( 8.88%)p10.26( 91.12%) 0.0002 0.2980 0.1199 -0.0692 -0.9445 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( 92.43%)d 0.08( 7.57%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9613 0.0000 0.0000 0.0000 0.0000 -0.1270 0.2441 0.0000 0.0000 0.0000 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.43%)d 0.08( 7.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9613 0.0000 0.0000 0.0000 0.0000 0.2441 -0.1270 0.0000 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.86( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0564 0.1225 0.0000 0.0000 0.0000 0.0000 -0.0470 0.9660 0.0000 0.0000 0.0000 0.0000 0.2150 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( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.81%)d54.24( 98.19%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.86%)d16.07( 94.14%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 6.06%)d15.50( 93.94%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.61%)d61.11( 98.39%) 43. (0.00000) RY*(10) B 7 s( 0.75%)p 6.79( 5.07%)d99.99( 94.18%) 44. (0.00047) RY*( 1) N 8 s( 59.87%)p 0.63( 37.77%)d 0.04( 2.36%) 0.0000 -0.0191 0.7729 -0.0316 0.0000 0.0000 0.0000 0.0000 0.0350 0.6136 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 -0.0257 -0.0556 0.0000 0.0000 0.0000 0.0000 -0.2206 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 -0.0257 -0.0556 0.0000 0.0000 0.0000 0.0000 0.9734 -0.2206 0.0000 47. (0.00003) RY*( 4) N 8 s( 38.67%)p 1.58( 61.27%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 99.67%)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( 99.70%)d 0.00( 0.30%) 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( 1.84%)p 0.31( 0.58%)d52.91( 97.58%) 54. (0.00206) BD*( 1) H 1 - B 7 ( 46.88%) 0.6847* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0000 -0.0162 -0.0080 ( 53.12%) -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 ( 46.88%) 0.6847* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0140 0.0081 -0.0080 ( 53.12%) -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 ( 46.88%) 0.6847* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0140 0.0081 -0.0080 ( 53.12%) -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 -0.0048 ( 27.86%) -0.5278* N 8 s( 21.55%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 0.4641 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3433 0.0046 0.0000 0.0000 0.0198 -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 0.0048 ( 27.86%) -0.5278* N 8 s( 21.55%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 -0.4641 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3433 -0.0046 -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 -0.0048 ( 27.86%) -0.5278* N 8 s( 21.55%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 0.4641 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3433 0.0046 -0.0098 0.0172 -0.0099 0.0057 -0.0021 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.88%) 0.9049* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3931 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 ( 18.12%) -0.4256* N 8 s( 35.30%)p 1.83( 64.70%)d 0.00( 0.00%) -0.0001 -0.5939 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8032 -0.0435 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 0.74 1.32 0.028 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.74 1.32 0.028 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.74 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 0.52 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 1.99086 -0.33985 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99086 -0.33985 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99086 -0.33985 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99648 -0.67491 60(g),35(v) 5. BD ( 1) H 5 - N 8 1.99648 -0.67491 60(g) 6. BD ( 1) H 6 - N 8 1.99648 -0.67491 60(g) 7. BD ( 1) B 7 - N 8 1.99379 -0.59783 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58894 60(g) 9. CR ( 1) N 8 1.99973 -14.26065 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83239 11. RY*( 2) H 1 0.00001 2.33176 12. RY*( 3) H 1 0.00001 2.90651 13. RY*( 4) H 1 0.00001 2.30151 14. RY*( 1) H 2 0.00014 0.83239 15. RY*( 2) H 2 0.00001 2.76293 16. RY*( 3) H 2 0.00001 2.47535 17. RY*( 4) H 2 0.00001 2.30151 18. RY*( 1) H 3 0.00014 0.83239 19. RY*( 2) H 3 0.00001 2.76293 20. RY*( 3) H 3 0.00001 2.47535 21. RY*( 4) H 3 0.00001 2.30151 22. RY*( 1) H 4 0.00119 0.72095 23. RY*( 2) H 4 0.00022 2.29824 24. RY*( 3) H 4 0.00021 2.15023 25. RY*( 4) H 4 0.00001 2.96075 26. RY*( 1) H 5 0.00119 0.72095 27. RY*( 2) H 5 0.00022 2.29824 28. RY*( 3) H 5 0.00021 2.15023 29. RY*( 4) H 5 0.00001 2.96075 30. RY*( 1) H 6 0.00119 0.72095 31. RY*( 2) H 6 0.00022 2.29824 32. RY*( 3) H 6 0.00021 2.15023 33. RY*( 4) H 6 0.00001 2.96075 34. RY*( 1) B 7 0.00100 0.54853 35. RY*( 2) B 7 0.00100 0.54853 36. RY*( 3) B 7 0.00067 0.60752 37. RY*( 4) B 7 0.00002 0.82441 38. RY*( 5) B 7 0.00000 3.51448 39. RY*( 6) B 7 0.00000 1.95231 40. RY*( 7) B 7 0.00000 1.63076 41. RY*( 8) B 7 0.00000 1.63809 42. RY*( 9) B 7 0.00000 1.94498 43. RY*( 10) B 7 0.00000 1.83592 44. RY*( 1) N 8 0.00047 1.25793 45. RY*( 2) N 8 0.00032 2.28833 46. RY*( 3) N 8 0.00032 2.28833 47. RY*( 4) N 8 0.00003 0.95448 48. RY*( 5) N 8 0.00000 3.82334 49. RY*( 6) N 8 0.00000 2.25393 50. RY*( 7) N 8 0.00000 0.76424 51. RY*( 8) N 8 0.00000 0.76583 52. RY*( 9) N 8 0.00000 2.25234 53. RY*( 10) N 8 0.00000 2.29948 54. BD*( 1) H 1 - B 7 0.00206 0.48719 55. BD*( 1) H 2 - B 7 0.00206 0.48719 56. BD*( 1) H 3 - B 7 0.00206 0.48719 57. BD*( 1) H 4 - N 8 0.00812 0.41838 58. BD*( 1) H 5 - N 8 0.00812 0.41838 59. BD*( 1) H 6 - N 8 0.00812 0.41838 60. BD*( 1) B 7 - N 8 0.00526 0.26765 ------------------------------- Total Lewis 17.95500 ( 99.7500%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00920 ( 0.0511%) ------------------------------- 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 --- -0.1703 -0.0781 -0.0066 12.6039 12.6146 12.8091 Low frequencies --- 263.1708 632.8934 638.8999 Diagonal vibrational polarizability: 2.5436486 2.5436672 5.0309697 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 -- 263.1619 632.8934 638.8999 Red. masses -- 1.0078 4.9996 1.0451 Frc consts -- 0.0411 1.1799 0.2514 IR Inten -- 0.0000 14.0034 3.5220 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 -- 638.9004 1069.1932 1069.1946 Red. masses -- 1.0451 1.3345 1.3345 Frc consts -- 0.2514 0.8989 0.8989 IR Inten -- 3.5196 40.4853 40.4875 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 -- 1196.4607 1203.3945 1203.3946 Red. masses -- 1.1452 1.0608 1.0608 Frc consts -- 0.9659 0.9051 0.9051 IR Inten -- 108.9692 3.4726 3.4733 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 -- 1328.2974 1676.2218 1676.2223 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2258 1.7474 1.7474 IR Inten -- 114.0617 27.5845 27.5847 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 -- 2471.9177 2532.0778 2532.0782 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6788 4.2218 4.2218 IR Inten -- 67.2566 231.2960 231.2714 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 0.22 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 -- 3464.7274 3582.0617 3582.0620 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2634 8.2564 8.2564 IR Inten -- 2.5397 28.0991 28.0992 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 -- 24.55905 103.09498 103.09498 X 0.00000 -0.57560 0.81773 Y 0.00000 0.81773 0.57560 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52676 0.84014 0.84014 Rotational constants (GHZ): 73.48578 17.50562 17.50562 Zero-point vibrational energy 183992.6 (Joules/Mol) 43.97528 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.63 910.59 919.23 919.23 1538.33 (Kelvin) 1538.33 1721.44 1731.41 1731.41 1911.12 2411.71 2411.71 3556.53 3643.09 3643.09 4984.96 5153.78 5153.78 Zero-point correction= 0.070079 (Hartree/Particle) Thermal correction to Energy= 0.073923 Thermal correction to Enthalpy= 0.074868 Thermal correction to Gibbs Free Energy= 0.047615 Sum of electronic and zero-point Energies= -83.154611 Sum of electronic and thermal Energies= -83.150767 Sum of electronic and thermal Enthalpies= -83.149823 Sum of electronic and thermal Free Energies= -83.177075 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.388 12.013 57.358 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.610 6.051 3.113 Vibration 1 0.670 1.740 1.641 Q Log10(Q) Ln(Q) Total Bot 0.125487D-21 -21.901400 -50.429838 Total V=0 0.215114D+11 10.332669 23.791849 Vib (Bot) 0.956726D-32 -32.019212 -73.726961 Vib (Bot) 1 0.736916D+00 -0.132582 -0.305282 Vib (V=0) 0.164005D+01 0.214857 0.494727 Vib (V=0) 1 0.139053D+01 0.143181 0.329686 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192783D+04 3.285068 7.564150 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000001878 0.000015687 2 1 0.000001626 -0.000000939 0.000015687 3 1 -0.000001626 -0.000000939 0.000015687 4 1 0.000000000 0.000015652 0.000064442 5 1 -0.000013555 -0.000007826 0.000064442 6 1 0.000013555 -0.000007826 0.000064442 7 5 0.000000000 0.000000000 -0.000028700 8 7 0.000000000 0.000000000 -0.000211688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211688 RMS 0.000049824 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 --- 0.00264 0.01757 0.01757 0.04249 0.05832 Eigenvalues --- 0.05832 0.08907 0.08907 0.12357 0.14024 Eigenvalues --- 0.14024 0.19816 0.30471 0.50870 0.50870 Eigenvalues --- 0.61200 0.94846 0.94847 Angle between quadratic step and forces= 44.84 degrees. ClnCor: largest displacement from symmetrization is 8.98D-09 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.29D-15 for atom 2. TrRot= 0.000000 0.000000 -0.000132 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 -2.21233 0.00000 0.00000 -0.00005 -0.00005 -2.21238 Z1 -2.34619 0.00002 0.00000 0.00005 -0.00009 -2.34627 X2 -1.91593 0.00000 0.00000 -0.00004 -0.00004 -1.91597 Y2 1.10616 0.00000 0.00000 0.00002 0.00002 1.10619 Z2 -2.34619 0.00002 0.00000 0.00005 -0.00009 -2.34627 X3 1.91593 0.00000 0.00000 0.00004 0.00004 1.91597 Y3 1.10616 0.00000 0.00000 0.00002 0.00002 1.10619 Z3 -2.34619 0.00002 0.00000 0.00005 -0.00009 -2.34627 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 1.79677 0.00002 0.00000 -0.00024 -0.00024 1.79654 Z4 2.07134 0.00006 0.00000 0.00054 0.00041 2.07174 X5 -1.55605 -0.00001 0.00000 0.00020 0.00020 -1.55585 Y5 -0.89839 -0.00001 0.00000 0.00012 0.00012 -0.89827 Z5 2.07134 0.00006 0.00000 0.00054 0.00041 2.07174 X6 1.55605 0.00001 0.00000 -0.00020 -0.00020 1.55585 Y6 -0.89839 -0.00001 0.00000 0.00012 0.00012 -0.89827 Z6 2.07134 0.00006 0.00000 0.00054 0.00041 2.07174 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 -1.76987 -0.00003 0.00000 -0.00025 -0.00038 -1.77025 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 1.38199 -0.00021 0.00000 -0.00046 -0.00059 1.38140 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.000591 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-9.973404D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RB3LYP|6-31G(d,p)|B1H6N1|CCL216|13 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |NH3BH3 Opt||0,1|H,-0.0000000639,-1.170714,-1.241548|H,-1.0138679845,0 .585356972,-1.241548|H,1.0138680484,0.5853568613,-1.241548|H,0.0000000 519,0.950811,1.096104|H,-0.8234265543,-0.4754055384,1.096104|H,0.82342 65023,-0.4754056283,1.096104|B,0.,-0.0000000556,-0.936576|N,0.,-0.0000 000556,0.731316||Version=EM64W-G09RevD.01|State=1-A1|HF=-83.2246902|RM SD=5.624e-009|RMSF=4.982e-005|ZeroPoint=0.0700791|Thermal=0.0739234|Di pole=0.,0.,2.1887438|DipoleDeriv=-0.104515,0.,0.,0.,-0.4051366,-0.0880 687,0.,0.0138803,-0.1964231,-0.3299961,0.1301634,-0.076246,0.1301759,- 0.179668,0.0440215,0.0120334,-0.006947,-0.1964058,-0.3299962,-0.130163 4,0.076246,-0.1301759,-0.1796679,0.0440215,-0.0120334,-0.006947,-0.196 4058,0.2038053,0.,0.,0.,0.1721834,-0.0371163,0.,-0.060332,0.1665156,0. 1800889,-0.0136914,0.0321417,-0.013691,0.1959007,0.0185557,0.0522393,0 .0301608,0.1665285,0.1800889,0.0136914,-0.0321417,0.013691,0.1959007,0 .0185557,-0.0522393,0.0301608,0.1665285,0.3994731,0.,0.,0.,0.3994373,0 .000049,0.,0.0000684,0.783644,-0.1989191,0.,0.,0.,-0.1989563,0.0000123 ,0.,-0.0000204,-0.6940426|Polar=24.1006233,0.,24.0999154,0.,0.0004396, 22.9392289|PG=C03V [C3(B1N1),3SGV(H2)]|NImag=0||0.03137311,0.,0.209188 13,0.,0.04810497,0.05022417,0.00204691,0.00091541,0.00052960,0.1647343 7,0.01633538,-0.00791284,0.00553294,-0.07699617,0.07582687,0.00505647, -0.00230782,0.00436804,0.04166012,-0.02405249,0.05022417,0.00204691,-0 .00091541,-0.00052960,-0.01289271,-0.00770999,0.00452687,0.16473438,-0 .01633538,-0.00791284,0.00553294,0.00770999,0.00702678,-0.00322512,0.0 7699616,0.07582685,-0.00505647,-0.00230782,0.00436804,-0.00452687,-0.0 0322512,0.00436804,-0.04166013,-0.02405248,0.05022417,0.00081847,0.,0. ,-0.00062135,0.00008939,-0.00000209,-0.00062135,-0.00008939,0.00000209 ,0.05918006,0.,0.00165351,0.00002935,-0.00007790,-0.00000910,0.0006625 6,0.00007790,-0.00000910,0.00066256,0.00000002,0.40329759,0.,0.0013193 4,-0.00667977,-0.00042211,0.00106245,0.00192222,0.00042211,0.00106245, 0.00192222,0.,0.12836264,0.08759831,-0.00015719,0.00034588,-0.00057275 ,-0.00016714,0.00018434,-0.00057484,0.00144475,0.00036158,-0.00002541, 0.00223200,0.00283590,-0.00036712,0.31726823,0.00017859,-0.00047326,-0 .00033309,0.00035163,-0.00046331,-0.00032947,0.00036158,0.00102723,-0. 00001467,-0.03194639,-0.01457494,0.01583255,0.14900725,0.14520943,-0.0 0070905,-0.00089678,0.00192222,-0.00113116,-0.00016567,0.00192222,-0.0 0114258,-0.00065967,-0.00667977,-0.01389495,-0.00759834,0.00304823,-0. 11116531,-0.06418132,0.08759831,-0.00015719,-0.00034588,0.00057275,0.0 0144475,-0.00036158,0.00002541,-0.00016714,-0.00018434,0.00057484,0.00 223201,-0.00283590,0.00036712,-0.02297842,0.01739115,-0.01352783,0.317 26819,-0.00017859,-0.00047326,-0.00033309,-0.00036158,0.00102723,-0.00 001467,-0.00035163,-0.00046331,-0.00032947,0.03194639,-0.01457494,0.01 583255,-0.01739114,0.01063548,-0.00823421,-0.14900727,0.14520946,0.000 70905,-0.00089678,0.00192222,0.00114258,-0.00065967,-0.00667977,0.0011 3116,-0.00016567,0.00192222,0.01389495,-0.00759834,0.00304823,0.013527 83,-0.00823421,0.00304823,0.11116531,-0.06418133,0.08759831,-0.0363955 8,0.,0.,-0.15493616,0.06843971,-0.02862388,-0.15493618,-0.06843971,0.0 2862388,0.00073168,0.,0.,0.00166151,0.00053687,0.02014848,0.00166151,- 0.00053687,-0.02014848,0.39560936,0.,-0.19444998,-0.03305257,0.0684397 7,-0.07590921,0.01652587,-0.06843977,-0.07590920,0.01652586,0.,0.00197 111,-0.02326562,0.00053683,0.00104160,0.01163282,-0.00053683,0.0010416 0,0.01163283,0.,0.39560935,0.,-0.04145007,-0.04197841,-0.03589859,0.02 072582,-0.04197762,0.03589860,0.02072582,-0.04197762,0.,-0.00269882,-0 .00488678,0.00233720,0.00134945,-0.00488644,-0.00233720,0.00134945,-0. 00488644,0.,-0.00000053,0.19725982,0.00042437,0.,0.,0.00039206,0.00001 898,-0.02206771,0.00039206,-0.00001898,0.02206771,-0.06395112,-0.00000 002,0.,-0.29930418,-0.13588122,0.12142210,-0.29930415,0.13588123,-0.12 142209,-0.05339709,0.,0.,0.71474820,0.,0.00038071,-0.02548128,0.000019 37,0.00041347,0.01274102,-0.00001937,0.00041347,0.01274101,-0.00000002 ,-0.37775452,-0.14020663,-0.13588090,-0.14240223,0.07010302,0.13588092 ,-0.14240226,0.07010303,0.,-0.05339534,-0.00000277,0.,0.71474722,0.,-0 .00156394,-0.01414627,-0.00135333,0.00078106,-0.01414675,0.00135333,0. 00078106,-0.01414675,0.,-0.11182203,-0.08597291,0.09684046,0.05591077, -0.08597285,-0.09684046,0.05591078,-0.08597285,0.,0.00000215,-0.056668 79,0.,0.00000245,0.35702801||0.,-0.00000188,-0.00001569,-0.00000163,0. 00000094,-0.00001569,0.00000163,0.00000094,-0.00001569,0.,-0.00001565, -0.00006444,0.00001355,0.00000783,-0.00006444,-0.00001355,0.00000783,- 0.00006444,0.,0.,0.00002870,0.,0.,0.00021169|||@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 1 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun May 13 11:31:04 2018.