Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1356. 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 02-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ma6516\2ndyearlab\mad_nh3bh3_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------ NH3BH3 frequency and MOs ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. -0.93711 H -1.01384 0.58534 -1.24168 H 1.01384 0.58534 -1.24168 N 0. 0. 0.73145 H 0. 0.95065 1.0968 H -0.82329 -0.47532 1.0968 H 0.82329 -0.47532 1.0968 H 0. -1.17068 -1.24168 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 5 0 0.000000 0.000000 -0.937108 2 1 0 -1.013842 0.585342 -1.241680 3 1 0 1.013842 0.585342 -1.241680 4 7 0 0.000000 0.000000 0.731453 5 1 0 0.000000 0.950648 1.096803 6 1 0 -0.823286 -0.475324 1.096803 7 1 0 0.823286 -0.475324 1.096803 8 1 0 0.000000 -1.170683 -1.241680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209655 0.000000 3 H 1.209655 2.027684 0.000000 4 N 1.668561 2.294287 2.294287 0.000000 5 H 2.245111 2.574845 2.574845 1.018436 0.000000 6 H 2.245112 2.574845 3.157302 1.018437 1.646571 7 H 2.245112 3.157302 2.574845 1.018437 1.646571 8 H 1.209654 2.027683 2.027683 2.294287 3.157301 6 7 8 6 H 0.000000 7 H 1.646572 0.000000 8 H 2.574845 2.574845 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 5 0 0.000000 0.000000 -0.937108 2 1 0 -1.013842 0.585342 -1.241680 3 1 0 1.013842 0.585342 -1.241680 4 7 0 0.000000 0.000000 0.731453 5 1 0 0.000000 0.950648 1.096803 6 1 0 -0.823285 -0.475324 1.096803 7 1 0 0.823285 -0.475324 1.096803 8 1 0 0.000000 -1.170684 -1.241680 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4980765 17.4942496 17.4942496 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 40.4357515266 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) = -83.2246911543 A.U. after 11 cycles NFock= 11 Conv=0.61D-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= 2.34D-01 1.56D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.49D-03 1.59D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.33D-06 6.94D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.05D-08 3.71D-05. 9 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 7.21D-12 7.34D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 3.53D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 87 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 -- -14.41333 -6.67457 -0.94738 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50371 -0.34680 -0.26705 -0.26705 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18556 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24963 0.45492 0.45492 0.47856 Alpha virt. eigenvalues -- 0.65290 0.65290 0.66866 0.78877 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88746 0.95672 0.95672 0.99963 Alpha virt. eigenvalues -- 1.18501 1.18501 1.44145 1.54892 1.54892 Alpha virt. eigenvalues -- 1.66065 1.76103 1.76103 2.00525 2.08655 Alpha virt. eigenvalues -- 2.18122 2.18122 2.27051 2.27051 2.29433 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44804 2.69206 2.69206 Alpha virt. eigenvalues -- 2.72457 2.90684 2.90684 3.04097 3.16395 Alpha virt. eigenvalues -- 3.21934 3.21934 3.40198 3.40198 3.63685 Alpha virt. eigenvalues -- 4.11346 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41333 -6.67457 -0.94738 -0.54784 -0.54784 1 1 B 1S -0.00001 0.99298 -0.02700 0.00000 0.00000 2 2S -0.00017 0.05631 0.03779 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.04737 4 2PY 0.00000 0.00000 0.00000 0.04737 0.00000 5 2PZ 0.00021 0.00146 0.04146 0.00000 0.00000 6 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00180 8 3PY 0.00000 0.00000 0.00000 -0.00180 0.00000 9 3PZ -0.00024 -0.00134 -0.00933 0.00000 0.00000 10 4XX 0.00000 -0.00921 -0.00342 0.00079 0.00000 11 4YY 0.00000 -0.00921 -0.00342 -0.00079 0.00000 12 4ZZ 0.00046 -0.00924 0.01342 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00091 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00729 15 4YZ 0.00000 0.00000 0.00000 0.00729 0.00000 16 2 H 1S 0.00004 -0.00063 0.00783 0.01009 -0.01748 17 2S 0.00008 0.00507 0.00792 0.00967 -0.01674 18 3PX 0.00001 0.00026 0.00116 0.00059 -0.00011 19 3PY -0.00001 -0.00015 -0.00067 0.00057 0.00059 20 3PZ -0.00002 0.00009 0.00083 0.00030 -0.00051 21 3 H 1S 0.00004 -0.00063 0.00783 0.01009 0.01748 22 2S 0.00008 0.00507 0.00792 0.00967 0.01674 23 3PX -0.00001 -0.00026 -0.00116 -0.00059 -0.00011 24 3PY -0.00001 -0.00015 -0.00067 0.00057 -0.00059 25 3PZ -0.00002 0.00009 0.00083 0.00030 0.00051 26 4 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 27 2S 0.03475 0.00002 0.42799 0.00000 0.00000 28 2PX 0.00000 0.00000 0.00000 0.00000 0.49484 29 2PY 0.00000 0.00000 0.00000 0.49484 0.00000 30 2PZ 0.00085 0.00036 0.06398 0.00000 0.00000 31 3S 0.00450 0.00153 0.43477 0.00000 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00000 0.25306 33 3PY 0.00000 0.00000 0.00000 0.25306 0.00000 34 3PZ -0.00033 -0.00171 0.02085 0.00000 0.00000 35 4XX -0.00828 -0.00020 -0.00880 -0.01243 0.00000 36 4YY -0.00828 -0.00020 -0.00880 0.01243 0.00000 37 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 -0.01435 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.01946 40 4YZ 0.00000 0.00000 0.00000 0.01946 0.00000 41 5 H 1S 0.00022 0.00012 0.13834 0.27405 0.00000 42 2S -0.00040 0.00134 0.01201 0.15457 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.01218 44 3PY 0.00008 -0.00013 -0.01847 -0.00935 0.00000 45 3PZ 0.00003 -0.00023 -0.00528 -0.00654 0.00000 46 6 H 1S 0.00022 0.00012 0.13834 -0.13703 -0.23734 47 2S -0.00040 0.00134 0.01201 -0.07729 -0.13386 48 3PX -0.00007 0.00011 0.01599 -0.00932 -0.00397 49 3PY -0.00004 0.00007 0.00923 0.00679 -0.00932 50 3PZ 0.00003 -0.00023 -0.00528 0.00327 0.00566 51 7 H 1S 0.00022 0.00012 0.13834 -0.13703 0.23734 52 2S -0.00040 0.00134 0.01201 -0.07729 0.13386 53 3PX 0.00007 -0.00011 -0.01599 0.00932 -0.00397 54 3PY -0.00004 0.00007 0.00923 0.00679 0.00932 55 3PZ 0.00003 -0.00023 -0.00528 0.00327 -0.00566 56 8 H 1S 0.00004 -0.00063 0.00783 -0.02018 0.00000 57 2S 0.00008 0.00507 0.00792 -0.01933 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00091 59 3PY 0.00001 0.00030 0.00134 -0.00044 0.00000 60 3PZ -0.00002 0.00009 0.00083 -0.00059 0.00000 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50371 -0.34680 -0.26705 -0.26705 0.02818 1 1 B 1S 0.16050 -0.09546 0.00000 0.00000 -0.01378 2 2S -0.24191 0.16410 0.00000 0.00000 0.01918 3 2PX 0.00000 0.00000 0.37443 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.37443 0.00000 5 2PZ -0.07389 -0.23486 0.00000 0.00000 -0.11819 6 3S -0.15368 0.13981 0.00000 0.00000 0.21183 7 3PX 0.00000 0.00000 0.15721 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15721 0.00000 9 3PZ -0.01271 -0.05002 0.00000 0.00000 -0.22386 10 4XX 0.00310 0.01770 0.00000 0.02099 -0.00123 11 4YY 0.00310 0.01770 0.00000 -0.02099 -0.00123 12 4ZZ -0.01024 -0.03163 0.00000 0.00000 -0.00570 13 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00596 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00596 0.00000 16 2 H 1S -0.10032 0.13718 -0.23547 0.13595 0.01758 17 2S -0.07605 0.14658 -0.27543 0.15902 -0.10513 18 3PX -0.00634 0.00518 -0.00284 0.00477 0.00144 19 3PY 0.00366 -0.00299 0.00477 0.00267 -0.00083 20 3PZ -0.00295 -0.00066 -0.00429 0.00247 -0.00460 21 3 H 1S -0.10032 0.13718 0.23547 0.13595 0.01758 22 2S -0.07605 0.14658 0.27543 0.15902 -0.10513 23 3PX 0.00634 -0.00518 -0.00284 -0.00477 -0.00144 24 3PY 0.00366 -0.00299 -0.00477 0.00267 -0.00083 25 3PZ -0.00295 -0.00066 0.00429 0.00247 -0.00460 26 4 N 1S 0.01261 0.05034 0.00000 0.00000 -0.13143 27 2S -0.02574 -0.12067 0.00000 0.00000 0.19936 28 2PX 0.00000 0.00000 -0.07187 0.00000 0.00000 29 2PY 0.00000 0.00000 0.00000 -0.07187 0.00000 30 2PZ 0.39085 0.38040 0.00000 0.00000 0.16033 31 3S -0.05276 -0.22901 0.00000 0.00000 1.77373 32 3PX 0.00000 0.00000 -0.02331 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 -0.02331 0.00000 34 3PZ 0.24639 0.25634 0.00000 0.00000 0.30110 35 4XX 0.00144 -0.00034 0.00000 0.00554 -0.04115 36 4YY 0.00144 -0.00034 0.00000 -0.00554 -0.04115 37 4ZZ -0.00291 0.01055 0.00000 0.00000 -0.02856 38 4XY 0.00000 0.00000 0.00639 0.00000 0.00000 39 4XZ 0.00000 0.00000 -0.01585 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 -0.01585 0.00000 41 5 H 1S 0.06595 0.04114 0.00000 -0.06621 -0.06476 42 2S 0.03290 0.06123 0.00000 -0.06963 -0.84316 43 3PX 0.00000 0.00000 -0.00172 0.00000 0.00000 44 3PY -0.00612 -0.00294 0.00000 0.00110 -0.01191 45 3PZ 0.00819 0.00996 0.00000 -0.00226 -0.00242 46 6 H 1S 0.06595 0.04114 0.05734 0.03310 -0.06476 47 2S 0.03290 0.06123 0.06030 0.03482 -0.84316 48 3PX 0.00530 0.00255 0.00039 0.00122 0.01031 49 3PY 0.00306 0.00147 0.00122 -0.00102 0.00595 50 3PZ 0.00819 0.00996 0.00196 0.00113 -0.00242 51 7 H 1S 0.06595 0.04114 -0.05734 0.03310 -0.06476 52 2S 0.03290 0.06123 -0.06030 0.03482 -0.84316 53 3PX -0.00530 -0.00255 0.00039 -0.00122 -0.01031 54 3PY 0.00306 0.00147 -0.00122 -0.00102 0.00595 55 3PZ 0.00819 0.00996 -0.00196 0.00113 -0.00242 56 8 H 1S -0.10032 0.13718 0.00000 -0.27189 0.01758 57 2S -0.07605 0.14658 0.00000 -0.31804 -0.10513 58 3PX 0.00000 0.00000 0.00543 0.00000 0.00000 59 3PY -0.00732 0.00599 0.00000 -0.00559 0.00167 60 3PZ -0.00295 -0.00066 0.00000 -0.00495 -0.00460 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 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1S -0.00625 0.00361 0.04527 -0.05208 -0.09020 22 2S 0.02411 -0.01392 0.31299 -0.94786 -1.64173 23 3PX -0.00085 -0.00075 0.00338 -0.00748 0.00429 24 3PY 0.00075 0.00172 0.00195 0.01293 -0.00748 25 3PZ 0.00310 -0.00179 0.01322 0.00008 0.00015 26 4 N 1S 0.00000 0.00000 0.02415 0.00000 0.00000 27 2S 0.00000 0.00000 -0.04951 0.00000 0.00000 28 2PX 0.41464 0.00000 0.00000 0.00000 -0.00544 29 2PY 0.00000 -0.41464 0.00000 -0.00544 0.00000 30 2PZ 0.00000 0.00000 0.33399 0.00000 0.00000 31 3S 0.00000 0.00000 -0.17845 0.00000 0.00000 32 3PX 0.99907 0.00000 0.00000 0.00000 -0.19321 33 3PY 0.00000 -0.99907 0.00000 -0.19321 0.00000 34 3PZ 0.00000 0.00000 0.80229 0.00000 0.00000 35 4XX 0.00000 -0.01255 -0.00653 0.00180 0.00000 36 4YY 0.00000 0.01255 -0.00653 -0.00180 0.00000 37 4ZZ 0.00000 0.00000 0.03142 0.00000 0.00000 38 4XY 0.01449 0.00000 0.00000 0.00000 0.00208 39 4XZ -0.00068 0.00000 0.00000 0.00000 -0.03553 40 4YZ 0.00000 0.00068 0.00000 -0.03553 0.00000 41 5 H 1S 0.00000 0.13867 -0.04234 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4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00171 0.02711 0.00000 0.08491 0.01169 42 2S 0.00010 -0.00263 0.00000 0.02965 0.00516 43 3PX 0.00000 0.00000 0.00181 0.00000 0.00000 44 3PY -0.00035 0.00441 0.00000 0.00296 0.00166 45 3PZ -0.00006 0.00084 0.00000 0.00109 0.00105 46 6 H 1S -0.00171 0.02711 0.06368 0.02123 0.01169 47 2S 0.00010 -0.00263 0.02223 0.00741 0.00516 48 3PX -0.00026 0.00331 0.00079 0.00188 0.00125 49 3PY -0.00009 0.00110 0.00188 0.00022 0.00042 50 3PZ -0.00006 0.00084 0.00082 0.00027 0.00105 51 7 H 1S -0.00171 0.02711 0.06368 0.02123 0.01169 52 2S 0.00010 -0.00263 0.02223 0.00741 0.00516 53 3PX -0.00026 0.00331 0.00079 0.00188 0.00125 54 3PY -0.00009 0.00110 0.00188 0.00022 0.00042 55 3PZ -0.00006 0.00084 0.00082 0.00027 0.00105 56 8 H 1S 0.00000 -0.00003 0.00000 -0.00003 -0.00007 57 2S 0.00007 -0.00142 0.00000 -0.00077 -0.00260 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3S 0.48855 32 3PX 0.00000 0.12917 33 3PY 0.00000 0.00000 0.12917 34 3PZ 0.00000 0.00000 0.00000 0.25371 35 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 36 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 37 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.03830 0.00000 0.07324 0.01178 -0.00141 42 2S -0.01480 0.00000 0.04090 0.00928 -0.00180 43 3PX 0.00000 0.00150 0.00000 0.00000 0.00000 44 3PY 0.00280 0.00000 0.00017 0.00056 -0.00008 45 3PZ 0.00077 0.00000 0.00034 0.00178 -0.00001 46 6 H 1S 0.03830 0.05493 0.01831 0.01178 0.00057 47 2S -0.01480 0.03068 0.01023 0.00928 0.00092 48 3PX 0.00210 -0.00007 0.00057 0.00042 0.00000 49 3PY 0.00070 0.00057 0.00060 0.00014 -0.00009 50 3PZ 0.00077 0.00026 0.00009 0.00178 -0.00001 51 7 H 1S 0.03830 0.05493 0.01831 0.01178 0.00057 52 2S -0.01480 0.03068 0.01023 0.00928 0.00092 53 3PX 0.00210 -0.00007 0.00057 0.00042 0.00000 54 3PY 0.00070 0.00057 0.00060 0.00014 -0.00009 55 3PZ 0.00077 0.00026 0.00009 0.00178 -0.00001 56 8 H 1S -0.00159 0.00000 -0.00013 -0.00194 0.00000 57 2S -0.00920 0.00000 -0.00078 -0.00993 -0.00017 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY -0.00001 0.00000 0.00000 0.00002 0.00000 60 3PZ 0.00004 0.00000 0.00000 0.00011 0.00000 36 37 38 39 40 36 4YY 0.00067 37 4ZZ 0.00009 0.00051 38 4XY 0.00000 0.00000 0.00049 39 4XZ 0.00000 0.00000 0.00000 0.00126 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 41 5 H 1S 0.00244 -0.00032 0.00000 0.00000 0.00273 42 2S 0.00198 0.00036 0.00000 0.00000 0.00036 43 3PX 0.00000 0.00000 -0.00012 0.00007 0.00000 44 3PY -0.00002 -0.00006 0.00000 0.00000 0.00010 45 3PZ 0.00001 0.00001 0.00000 0.00000 -0.00003 46 6 H 1S -0.00135 -0.00032 0.00182 0.00205 0.00068 47 2S -0.00097 0.00036 0.00023 0.00027 0.00009 48 3PX -0.00012 -0.00004 0.00002 0.00003 0.00006 49 3PY 0.00000 -0.00001 -0.00002 0.00006 0.00001 50 3PZ -0.00002 0.00001 0.00002 -0.00002 -0.00001 51 7 H 1S -0.00135 -0.00032 0.00182 0.00205 0.00068 52 2S -0.00097 0.00036 0.00023 0.00027 0.00009 53 3PX -0.00012 -0.00004 0.00002 0.00003 0.00006 54 3PY 0.00000 -0.00001 -0.00002 0.00006 0.00001 55 3PZ -0.00002 0.00001 0.00002 -0.00002 -0.00001 56 8 H 1S 0.00000 0.00002 0.00000 0.00000 0.00004 57 2S 0.00016 0.00030 0.00000 0.00000 0.00036 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5 H 1S 0.20934 42 2S 0.07020 0.06744 43 3PX 0.00000 0.00000 0.00030 44 3PY 0.00000 0.00000 0.00000 0.00095 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 46 6 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 47 2S -0.00633 -0.00860 0.00020 -0.00003 0.00000 48 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 49 3PY 0.00022 0.00029 0.00001 0.00002 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 52 2S -0.00633 -0.00860 0.00020 -0.00003 0.00000 53 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 54 3PY 0.00022 0.00029 0.00001 0.00002 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00026 0.00000 0.00000 0.00000 57 2S 0.00022 0.00292 0.00000 0.00000 -0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.20934 47 2S 0.07020 0.06744 48 3PX 0.00000 0.00000 0.00079 49 3PY 0.00000 0.00000 0.00000 0.00046 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 51 7 H 1S -0.00092 -0.00633 0.00022 0.00000 0.00000 52 2S -0.00633 -0.00860 0.00017 0.00000 0.00000 53 3PX 0.00022 0.00017 0.00003 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 57 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20934 52 2S 0.07020 0.06744 53 3PX 0.00000 0.00000 0.00079 54 3PY 0.00000 0.00000 0.00000 0.00046 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 56 8 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 57 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20655 57 2S 0.15096 0.25777 58 3PX 0.00000 0.00000 0.00006 59 3PY 0.00000 0.00000 0.00000 0.00025 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 Gross orbital populations: 1 1 1 B 1S 1.99158 2 2S 0.51494 3 2PX 0.60255 4 2PY 0.60255 5 2PZ 0.31500 6 3S 0.33500 7 3PX 0.25523 8 3PY 0.25523 9 3PZ 0.04279 10 4XX 0.01262 11 4YY 0.01262 12 4ZZ 0.00900 13 4XY 0.00959 14 4XZ 0.00280 15 4YZ 0.00280 16 2 H 1S 0.52257 17 2S 0.58871 18 3PX 0.00300 19 3PY 0.00172 20 3PZ 0.00090 21 3 H 1S 0.52257 22 2S 0.58871 23 3PX 0.00300 24 3PY 0.00172 25 3PZ 0.00090 26 4 N 1S 1.99170 27 2S 0.78800 28 2PX 0.80883 29 2PY 0.80883 30 2PZ 0.92307 31 3S 0.84750 32 3PX 0.43249 33 3PY 0.43249 34 3PZ 0.57310 35 4XX -0.01099 36 4YY -0.01099 37 4ZZ -0.01310 38 4XY 0.00459 39 4XZ 0.00812 40 4YZ 0.00812 41 5 H 1S 0.50810 42 2S 0.16566 43 3PX 0.00417 44 3PY 0.01324 45 3PZ 0.00657 46 6 H 1S 0.50810 47 2S 0.16566 48 3PX 0.01097 49 3PY 0.00643 50 3PZ 0.00657 51 7 H 1S 0.50810 52 2S 0.16566 53 3PX 0.01097 54 3PY 0.00643 55 3PZ 0.00657 56 8 H 1S 0.52257 57 2S 0.58871 58 3PX 0.00108 59 3PY 0.00364 60 3PZ 0.00090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.581948 0.417395 0.417395 0.182716 -0.017515 -0.017515 2 H 0.417395 0.766617 -0.020048 -0.027543 -0.001436 -0.001436 3 H 0.417395 -0.020048 0.766617 -0.027543 -0.001436 0.003397 4 N 0.182716 -0.027543 -0.027543 6.476082 0.338529 0.338529 5 H -0.017515 -0.001436 -0.001436 0.338529 0.418919 -0.021357 6 H -0.017515 -0.001436 0.003397 0.338529 -0.021357 0.418919 7 H -0.017515 0.003397 -0.001436 0.338529 -0.021357 -0.021357 8 H 0.417395 -0.020048 -0.020048 -0.027543 0.003397 -0.001436 7 8 1 B -0.017515 0.417395 2 H 0.003397 -0.020048 3 H -0.001436 -0.020048 4 N 0.338529 -0.027543 5 H -0.021357 0.003397 6 H -0.021357 -0.001436 7 H 0.418919 -0.001436 8 H -0.001436 0.766617 Mulliken charges: 1 1 B 0.035695 2 H -0.116900 3 H -0.116900 4 N -0.591758 5 H 0.302254 6 H 0.302254 7 H 0.302254 8 H -0.116900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315004 4 N 0.315004 APT charges: 1 1 B 0.527771 2 H -0.235315 3 H -0.235315 4 N -0.363760 5 H 0.180639 6 H 0.180644 7 H 0.180644 8 H -0.235316 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B -0.178174 4 N 0.178166 Electronic spatial extent (au): = 117.9544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5629 Tot= 5.5629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5730 YY= -15.5730 ZZ= -16.1062 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3555 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5908 ZZZ= 18.3859 XYY= 0.0000 XXY= -1.5908 XXZ= 8.1060 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1060 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2801 YYYY= -34.2801 ZZZZ= -106.7301 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7842 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4267 XXZZ= -23.5220 YYZZ= -23.5220 XXYZ= -0.7842 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043575152663D+01 E-N=-2.729596469007D+02 KE= 8.236794031427D+01 Symmetry A' KE= 7.822506290022D+01 Symmetry A" KE= 4.142877414052D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413332 21.956800 2 (A1)--O -6.674572 10.799432 3 (A1)--O -0.947376 1.854174 4 (E)--O -0.547845 1.348061 5 (E)--O -0.547845 1.348061 6 (A1)--O -0.503710 1.215929 7 (A1)--O -0.346802 1.214758 8 (E)--O -0.267054 0.723378 9 (E)--O -0.267054 0.723378 10 (A1)--V 0.028181 1.063336 11 (E)--V 0.105903 1.055918 12 (E)--V 0.105903 1.055918 13 (A1)--V 0.185565 1.079674 14 (E)--V 0.220717 0.666375 15 (E)--V 0.220717 0.666375 16 (A1)--V 0.249630 1.206571 17 (E)--V 0.454924 1.389429 18 (E)--V 0.454924 1.389429 19 (A1)--V 0.478559 1.641139 20 (E)--V 0.652904 1.724183 21 (E)--V 0.652904 1.724183 22 (A1)--V 0.668656 2.061156 23 (A1)--V 0.788775 2.227009 24 (E)--V 0.801462 2.818074 25 (E)--V 0.801462 2.818074 26 (A1)--V 0.887457 2.303811 27 (E)--V 0.956716 2.076601 28 (E)--V 0.956716 2.076601 29 (A1)--V 0.999634 2.325397 30 (E)--V 1.185006 2.115827 31 (E)--V 1.185006 2.115827 32 (A1)--V 1.441455 2.589666 33 (E)--V 1.548924 2.505639 34 (E)--V 1.548924 2.505639 35 (A1)--V 1.660649 2.851222 36 (E)--V 1.761034 2.730497 37 (E)--V 1.761034 2.730497 38 (A2)--V 2.005254 2.906671 39 (A2)--V 2.086554 2.772382 40 (E)--V 2.181224 3.442101 41 (E)--V 2.181224 3.442101 42 (E)--V 2.270505 3.109869 43 (E)--V 2.270505 3.109869 44 (A1)--V 2.294328 3.614324 45 (E)--V 2.443368 3.302082 46 (E)--V 2.443368 3.302082 47 (A1)--V 2.448040 3.174414 48 (E)--V 2.692056 3.490577 49 (E)--V 2.692056 3.490577 50 (A1)--V 2.724566 3.721896 51 (E)--V 2.906844 3.974380 52 (E)--V 2.906844 3.974380 53 (A1)--V 3.040967 4.392849 54 (A1)--V 3.163952 5.630774 55 (E)--V 3.219338 4.594940 56 (E)--V 3.219338 4.594940 57 (E)--V 3.401981 5.213218 58 (E)--V 3.401981 5.213218 59 (A1)--V 3.636845 7.739151 60 (A1)--V 4.113465 9.216902 Total kinetic energy from orbitals= 8.236794031427D+01 Exact polarizability: 24.100 0.000 24.099 0.000 0.000 22.949 Approx polarizability: 31.228 0.000 31.228 0.000 0.000 26.336 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3BH3 frequency 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 B 1 S Cor( 1S) 1.99948 -6.58890 2 B 1 S Val( 2S) 0.85096 0.04299 3 B 1 S Ryd( 3S) 0.00019 0.80537 4 B 1 S Ryd( 4S) 0.00001 3.57276 5 B 1 px Val( 2p) 0.95399 0.11568 6 B 1 px Ryd( 3p) 0.00097 0.44946 7 B 1 py Val( 2p) 0.95399 0.11568 8 B 1 py Ryd( 3p) 0.00097 0.44946 9 B 1 pz Val( 2p) 0.40505 0.09573 10 B 1 pz Ryd( 3p) 0.00132 0.48332 11 B 1 dxy Ryd( 3d) 0.00093 1.98507 12 B 1 dxz Ryd( 3d) 0.00008 1.70331 13 B 1 dyz Ryd( 3d) 0.00008 1.70331 14 B 1 dx2y2 Ryd( 3d) 0.00093 1.98507 15 B 1 dz2 Ryd( 3d) 0.00143 1.93894 16 H 2 S Val( 1S) 1.05828 0.04402 17 H 2 S Ryd( 2S) 0.00014 0.80205 18 H 2 px Ryd( 2p) 0.00022 2.76122 19 H 2 py Ryd( 2p) 0.00008 2.47495 20 H 2 pz Ryd( 2p) 0.00008 2.33630 21 H 3 S Val( 1S) 1.05828 0.04402 22 H 3 S Ryd( 2S) 0.00014 0.80205 23 H 3 px Ryd( 2p) 0.00022 2.76122 24 H 3 py Ryd( 2p) 0.00008 2.47495 25 H 3 pz Ryd( 2p) 0.00008 2.33630 26 N 4 S Cor( 1S) 1.99973 -14.26080 27 N 4 S Val( 2S) 1.43842 -0.67171 28 N 4 S Ryd( 3S) 0.00104 1.39020 29 N 4 S Ryd( 4S) 0.00000 3.83677 30 N 4 px Val( 2p) 1.44424 -0.27985 31 N 4 px Ryd( 3p) 0.00047 0.76241 32 N 4 py Val( 2p) 1.44424 -0.27985 33 N 4 py Ryd( 3p) 0.00047 0.76241 34 N 4 pz Val( 2p) 1.62716 -0.30107 35 N 4 pz Ryd( 3p) 0.00338 0.80000 36 N 4 dxy Ryd( 3d) 0.00029 2.38773 37 N 4 dxz Ryd( 3d) 0.00111 2.16248 38 N 4 dyz Ryd( 3d) 0.00111 2.16248 39 N 4 dx2y2 Ryd( 3d) 0.00029 2.38773 40 N 4 dz2 Ryd( 3d) 0.00004 2.30061 41 H 5 S Val( 1S) 0.56156 0.09995 42 H 5 S Ryd( 2S) 0.00110 0.55191 43 H 5 px Ryd( 2p) 0.00022 2.29810 44 H 5 py Ryd( 2p) 0.00056 2.91507 45 H 5 pz Ryd( 2p) 0.00031 2.37507 46 H 6 S Val( 1S) 0.56156 0.09995 47 H 6 S Ryd( 2S) 0.00110 0.55191 48 H 6 px Ryd( 2p) 0.00048 2.76082 49 H 6 py Ryd( 2p) 0.00031 2.45234 50 H 6 pz Ryd( 2p) 0.00031 2.37507 51 H 7 S Val( 1S) 0.56156 0.09995 52 H 7 S Ryd( 2S) 0.00110 0.55191 53 H 7 px Ryd( 2p) 0.00048 2.76082 54 H 7 py Ryd( 2p) 0.00031 2.45234 55 H 7 pz Ryd( 2p) 0.00031 2.37507 56 H 8 S Val( 1S) 1.05828 0.04402 57 H 8 S Ryd( 2S) 0.00014 0.80205 58 H 8 px Ryd( 2p) 0.00001 2.33182 59 H 8 py Ryd( 2p) 0.00029 2.90436 60 H 8 pz Ryd( 2p) 0.00008 2.33630 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.17037 1.99948 3.16399 0.00691 5.17037 H 2 -0.05880 0.00000 1.05828 0.00052 1.05880 H 3 -0.05880 0.00000 1.05828 0.00052 1.05880 N 4 -0.96200 1.99973 5.95407 0.00820 7.96200 H 5 0.43625 0.00000 0.56156 0.00219 0.56375 H 6 0.43625 0.00000 0.56156 0.00219 0.56375 H 7 0.43625 0.00000 0.56156 0.00219 0.56375 H 8 -0.05880 0.00000 1.05828 0.00052 1.05880 ======================================================================= * 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 ---------------------------------------------------------------------------- B 1 [core]2S( 0.85)2p( 2.31) H 2 1S( 1.06) H 3 1S( 1.06) N 4 [core]2S( 1.44)2p( 4.52) H 5 1S( 0.56) H 6 1S( 0.56) H 7 1S( 0.56) H 8 1S( 1.06) 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 17.95506 0.04494 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95586 ( 99.685% of 14) ================== ============================ Total Lewis 17.95506 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03574 ( 0.199% of 18) Rydberg non-Lewis 0.00920 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04494 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99086) BD ( 1) B 1 - H 2 ( 46.87%) 0.6846* B 1 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2259 -0.0154 -0.0219 0.0035 -0.0020 0.0127 -0.0157 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 2. (1.99086) BD ( 1) B 1 - H 3 ( 46.87%) 0.6846* B 1 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2259 -0.0154 0.0219 -0.0035 -0.0020 0.0127 -0.0157 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 3. (1.99381) BD ( 1) B 1 - N 4 ( 18.11%) 0.4255* B 1 s( 15.47%)p 5.45( 84.27%)d 0.02( 0.26%) -0.0001 -0.3928 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9176 -0.0260 0.0000 0.0000 0.0000 0.0000 -0.0506 ( 81.89%) 0.9049* N 4 s( 35.31%)p 1.83( 64.69%)d 0.00( 0.00%) -0.0001 -0.5940 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8031 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0024 4. (1.99086) BD ( 1) B 1 - H 8 ( 46.87%) 0.6846* B 1 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0069 -0.2259 -0.0154 0.0000 0.0000 0.0040 -0.0253 -0.0157 ( 53.13%) 0.7289* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 5. (1.99649) BD ( 1) N 4 - H 5 ( 72.14%) 0.8493* N 4 s( 21.54%)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 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0021 ( 27.86%) 0.5279* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0048 6. (1.99649) BD ( 1) N 4 - H 6 ( 72.14%) 0.8493* N 4 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 -0.4641 0.0081 0.0001 0.7067 0.0127 0.4080 0.0073 -0.3433 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0021 ( 27.86%) 0.5279* H 6 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0048 7. (1.99649) BD ( 1) N 4 - H 7 ( 72.14%) 0.8493* N 4 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 0.4641 -0.0081 -0.0001 0.7067 0.0127 -0.4080 -0.0073 0.3433 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 ( 27.86%) 0.5279* H 7 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0048 8. (1.99947) CR ( 1) B 1 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 4 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. (0.00100) RY*( 1) B 1 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 -0.1268 0.2435 0.0000 0.0000 0.0000 11. (0.00100) RY*( 2) B 1 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 0.2435 -0.1268 0.0000 12. (0.00066) RY*( 3) B 1 s( 1.83%)p51.11( 93.55%)d 2.52( 4.62%) 0.0000 0.0148 -0.0554 0.1225 0.0000 0.0000 0.0000 0.0000 -0.0468 0.9661 0.0000 0.0000 0.0000 0.0000 0.2149 13. (0.00002) RY*( 4) B 1 s( 99.00%)p 0.00( 0.14%)d 0.01( 0.87%) 14. (0.00000) RY*( 5) B 1 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 1.81%)d54.38( 98.19%) 16. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00( 5.83%)d16.15( 94.17%) 17. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 6.03%)d15.58( 93.97%) 18. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 1.61%)d61.24( 98.39%) 19. (0.00000) RY*(10) B 1 s( 0.75%)p 6.77( 5.07%)d99.99( 94.18%) 20. (0.00014) RY*( 1) H 2 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 -0.0300 0.0173 0.1389 21. (0.00001) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) 22. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 23. (0.00001) RY*( 4) H 2 s( 1.94%)p50.62( 98.06%) 24. (0.00014) RY*( 1) H 3 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 0.0300 0.0173 0.1389 25. (0.00001) RY*( 2) H 3 s( 0.11%)p99.99( 99.89%) 26. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 27. (0.00001) RY*( 4) H 3 s( 1.94%)p50.62( 98.06%) 28. (0.00048) RY*( 1) N 4 s( 59.81%)p 0.63( 37.83%)d 0.04( 2.36%) 0.0000 -0.0191 0.7725 -0.0314 0.0000 0.0000 0.0000 0.0000 0.0350 0.6141 0.0000 0.0000 0.0000 0.0000 -0.1537 29. (0.00032) RY*( 2) N 4 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0561 0.0000 0.0000 0.0000 0.0000 -0.2203 0.9735 0.0000 0.0000 0.0000 30. (0.00032) RY*( 3) N 4 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 -0.0561 0.0000 0.0000 0.0000 0.0000 0.9735 -0.2203 0.0000 31. (0.00003) RY*( 4) N 4 s( 38.72%)p 1.58( 61.21%)d 0.00( 0.06%) 32. (0.00000) RY*( 5) N 4 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 33. (0.00000) RY*( 6) N 4 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 34. (0.00000) RY*( 7) N 4 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 35. (0.00000) RY*( 8) N 4 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 36. (0.00000) RY*( 9) N 4 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 37. (0.00000) RY*(10) N 4 s( 1.85%)p 0.31( 0.58%)d52.62( 97.57%) 38. (0.00119) RY*( 1) H 5 s( 91.15%)p 0.10( 8.85%) 0.0016 0.9547 0.0000 -0.0415 0.2946 39. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 40. (0.00021) RY*( 3) H 5 s( 8.85%)p10.30( 91.15%) 0.0002 0.2975 0.0000 0.1386 -0.9446 41. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 42. (0.00119) RY*( 1) H 6 s( 91.15%)p 0.10( 8.85%) 0.0016 0.9547 0.0359 0.0208 0.2946 43. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 44. (0.00021) RY*( 3) H 6 s( 8.85%)p10.30( 91.15%) 0.0002 0.2975 -0.1200 -0.0693 -0.9446 45. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 46. (0.00119) RY*( 1) H 7 s( 91.15%)p 0.10( 8.85%) 0.0016 0.9547 -0.0359 0.0208 0.2946 47. (0.00022) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 48. (0.00021) RY*( 3) H 7 s( 8.85%)p10.30( 91.15%) 0.0002 0.2975 0.1200 -0.0693 -0.9446 49. (0.00001) RY*( 4) H 7 s( 0.10%)p99.99( 99.90%) 50. (0.00014) RY*( 1) H 8 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 0.0000 -0.0346 0.1389 51. (0.00001) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 52. (0.00001) RY*( 3) H 8 s( 0.14%)p99.99( 99.86%) 53. (0.00001) RY*( 4) H 8 s( 1.94%)p50.62( 98.06%) 54. (0.00206) BD*( 1) B 1 - H 2 ( 53.13%) 0.7289* B 1 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2259 -0.0154 -0.0219 0.0035 -0.0020 0.0127 -0.0157 ( 46.87%) -0.6846* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 55. (0.00206) BD*( 1) B 1 - H 3 ( 53.13%) 0.7289* B 1 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2259 -0.0154 0.0219 -0.0035 -0.0020 0.0127 -0.0157 ( 46.87%) -0.6846* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 56. (0.00526) BD*( 1) B 1 - N 4 ( 81.89%) 0.9049* B 1 s( 15.47%)p 5.45( 84.27%)d 0.02( 0.26%) -0.0001 -0.3928 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9176 -0.0260 0.0000 0.0000 0.0000 0.0000 -0.0506 ( 18.11%) -0.4255* N 4 s( 35.31%)p 1.83( 64.69%)d 0.00( 0.00%) -0.0001 -0.5940 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8031 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0024 57. (0.00206) BD*( 1) B 1 - H 8 ( 53.13%) 0.7289* B 1 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0069 -0.2259 -0.0154 0.0000 0.0000 0.0040 -0.0253 -0.0157 ( 46.87%) -0.6846* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 58. (0.00810) BD*( 1) N 4 - H 5 ( 27.86%) 0.5279* N 4 s( 21.54%)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 -0.0045 0.0000 0.0000 -0.0199 0.0114 0.0021 ( 72.14%) -0.8493* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0000 0.0312 0.0048 59. (0.00810) BD*( 1) N 4 - H 6 ( 27.86%) 0.5279* N 4 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 0.4641 -0.0081 -0.0001 -0.7067 -0.0127 -0.4080 -0.0073 0.3433 0.0045 0.0098 -0.0172 -0.0099 0.0057 -0.0021 ( 72.14%) -0.8493* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0270 0.0156 -0.0048 60. (0.00810) BD*( 1) N 4 - H 7 ( 27.86%) 0.5279* N 4 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 -0.4641 0.0081 0.0001 -0.7067 -0.0127 0.4080 0.0073 -0.3433 -0.0045 0.0098 -0.0172 0.0099 -0.0057 0.0021 ( 72.14%) -0.8493* H 7 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0270 -0.0156 0.0048 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) B 1 - H 2 104.6 150.0 106.6 150.0 2.0 -- -- -- 2. BD ( 1) B 1 - H 3 104.6 30.0 106.6 30.0 2.0 -- -- -- 4. BD ( 1) B 1 - H 8 104.6 270.0 106.6 270.0 2.0 -- -- -- 5. BD ( 1) N 4 - H 5 69.0 90.0 67.3 90.0 1.7 -- -- -- 6. BD ( 1) N 4 - H 6 69.0 210.0 67.3 210.0 1.7 -- -- -- 7. BD ( 1) N 4 - H 7 69.0 330.0 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) B 1 - H 2 / 56. BD*( 1) B 1 - N 4 0.54 0.61 0.016 1. BD ( 1) B 1 - H 2 / 60. BD*( 1) N 4 - H 7 2.14 0.76 0.036 2. BD ( 1) B 1 - H 3 / 56. BD*( 1) B 1 - N 4 0.54 0.61 0.016 2. BD ( 1) B 1 - H 3 / 59. BD*( 1) N 4 - H 6 2.14 0.76 0.036 3. BD ( 1) B 1 - N 4 / 38. RY*( 1) H 5 0.73 1.32 0.028 3. BD ( 1) B 1 - N 4 / 42. RY*( 1) H 6 0.73 1.32 0.028 3. BD ( 1) B 1 - N 4 / 46. RY*( 1) H 7 0.73 1.32 0.028 3. BD ( 1) B 1 - N 4 / 58. BD*( 1) N 4 - H 5 1.47 1.02 0.035 3. BD ( 1) B 1 - N 4 / 59. BD*( 1) N 4 - H 6 1.47 1.02 0.035 3. BD ( 1) B 1 - N 4 / 60. BD*( 1) N 4 - H 7 1.47 1.02 0.035 4. BD ( 1) B 1 - H 8 / 56. BD*( 1) B 1 - N 4 0.54 0.61 0.016 4. BD ( 1) B 1 - H 8 / 58. BD*( 1) N 4 - H 5 2.14 0.76 0.036 5. BD ( 1) N 4 - H 5 / 11. RY*( 2) B 1 0.52 1.22 0.023 5. BD ( 1) N 4 - H 5 / 56. BD*( 1) B 1 - N 4 0.80 0.94 0.025 6. BD ( 1) N 4 - H 6 / 56. BD*( 1) B 1 - N 4 0.80 0.94 0.025 7. BD ( 1) N 4 - H 7 / 56. BD*( 1) B 1 - N 4 0.80 0.94 0.025 8. CR ( 1) B 1 / 56. BD*( 1) B 1 - N 4 1.02 6.86 0.075 9. CR ( 1) N 4 / 12. RY*( 3) B 1 0.91 14.87 0.104 9. CR ( 1) N 4 / 56. BD*( 1) B 1 - N 4 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) B 1 - H 2 1.99086 -0.33990 60(v),56(g) 2. BD ( 1) B 1 - H 3 1.99086 -0.33990 59(v),56(g) 3. BD ( 1) B 1 - N 4 1.99381 -0.59759 58(g),59(g),60(g),38(v) 42(v),46(v) 4. BD ( 1) B 1 - H 8 1.99086 -0.33990 58(v),56(g) 5. BD ( 1) N 4 - H 5 1.99649 -0.67484 56(g),11(v) 6. BD ( 1) N 4 - H 6 1.99649 -0.67484 56(g) 7. BD ( 1) N 4 - H 7 1.99649 -0.67484 56(g) 8. CR ( 1) B 1 1.99947 -6.58897 56(g) 9. CR ( 1) N 4 1.99973 -14.26067 12(v),56(g) 10. RY*( 1) B 1 0.00100 0.54802 11. RY*( 2) B 1 0.00100 0.54802 12. RY*( 3) B 1 0.00066 0.60749 13. RY*( 4) B 1 0.00002 0.82438 14. RY*( 5) B 1 0.00000 3.51436 15. RY*( 6) B 1 0.00000 1.95278 16. RY*( 7) B 1 0.00000 1.63078 17. RY*( 8) B 1 0.00000 1.63809 18. RY*( 9) B 1 0.00000 1.94547 19. RY*( 10) B 1 0.00000 1.83595 20. RY*( 1) H 2 0.00014 0.83250 21. RY*( 2) H 2 0.00001 2.76313 22. RY*( 3) H 2 0.00001 2.47545 23. RY*( 4) H 2 0.00001 2.30125 24. RY*( 1) H 3 0.00014 0.83250 25. RY*( 2) H 3 0.00001 2.76313 26. RY*( 3) H 3 0.00001 2.47545 27. RY*( 4) H 3 0.00001 2.30125 28. RY*( 1) N 4 0.00048 1.25746 29. RY*( 2) N 4 0.00032 2.28879 30. RY*( 3) N 4 0.00032 2.28879 31. RY*( 4) N 4 0.00003 0.95538 32. RY*( 5) N 4 0.00000 3.82303 33. RY*( 6) N 4 0.00000 2.25336 34. RY*( 7) N 4 0.00000 0.76432 35. RY*( 8) N 4 0.00000 0.76592 36. RY*( 9) N 4 0.00000 2.25176 37. RY*( 10) N 4 0.00000 2.29873 38. RY*( 1) H 5 0.00119 0.72044 39. RY*( 2) H 5 0.00022 2.29810 40. RY*( 3) H 5 0.00021 2.15093 41. RY*( 4) H 5 0.00001 2.96054 42. RY*( 1) H 6 0.00119 0.72044 43. RY*( 2) H 6 0.00022 2.29810 44. RY*( 3) H 6 0.00021 2.15093 45. RY*( 4) H 6 0.00001 2.96054 46. RY*( 1) H 7 0.00119 0.72044 47. RY*( 2) H 7 0.00022 2.29810 48. RY*( 3) H 7 0.00021 2.15093 49. RY*( 4) H 7 0.00001 2.96054 50. RY*( 1) H 8 0.00014 0.83250 51. RY*( 2) H 8 0.00001 2.33182 52. RY*( 3) H 8 0.00001 2.90676 53. RY*( 4) H 8 0.00001 2.30125 54. BD*( 1) B 1 - H 2 0.00206 0.48732 55. BD*( 1) B 1 - H 3 0.00206 0.48732 56. BD*( 1) B 1 - N 4 0.00526 0.26728 57. BD*( 1) B 1 - H 8 0.00206 0.48732 58. BD*( 1) N 4 - H 5 0.00810 0.41834 59. BD*( 1) N 4 - H 6 0.00810 0.41834 60. BD*( 1) N 4 - H 7 0.00810 0.41834 ------------------------------- Total Lewis 17.95506 ( 99.7503%) Valence non-Lewis 0.03574 ( 0.1986%) 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 --- -0.1516 -0.0504 -0.0205 11.4593 17.9090 18.0876 Low frequencies --- 263.1437 631.4267 638.8923 Diagonal vibrational polarizability: 2.5455329 2.5454831 5.0372814 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 -- 263.1354 631.4267 638.8922 Red. masses -- 1.0078 5.0045 1.0452 Frc consts -- 0.0411 1.1756 0.2514 IR Inten -- 0.0000 14.1127 3.5596 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.48 0.03 -0.01 0.00 2 1 -0.18 -0.32 0.00 0.03 -0.02 0.29 -0.11 0.03 0.45 3 1 -0.18 0.32 0.00 -0.03 -0.02 0.29 -0.12 0.06 -0.30 4 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.04 -0.01 0.00 5 1 0.45 0.00 0.00 0.00 0.00 -0.36 -0.20 0.06 -0.19 6 1 -0.22 0.39 0.00 0.00 0.00 -0.36 -0.18 0.08 -0.39 7 1 -0.22 -0.39 0.00 0.00 0.00 -0.36 -0.17 0.05 0.57 8 1 0.36 0.00 0.00 0.00 0.03 0.29 -0.15 0.03 -0.15 4 5 6 E E E Frequencies -- 638.8943 1068.8712 1068.8748 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2514 0.8983 0.8983 IR Inten -- 3.5623 40.5224 40.5190 Atom AN X Y Z X Y Z X Y Z 1 5 0.01 0.03 0.00 0.13 -0.05 0.00 0.05 0.13 0.00 2 1 -0.06 -0.14 -0.09 -0.05 0.00 0.62 -0.08 -0.15 -0.10 3 1 -0.02 -0.13 -0.34 -0.09 0.10 -0.40 0.03 -0.11 -0.49 4 7 0.01 0.04 0.00 -0.10 0.04 0.00 -0.04 -0.10 0.00 5 1 -0.07 -0.17 0.56 0.12 -0.02 0.16 0.05 0.06 -0.42 6 1 -0.04 -0.19 -0.44 0.09 -0.06 0.28 0.01 0.10 0.35 7 1 -0.07 -0.20 -0.12 0.07 -0.02 -0.44 0.05 0.11 0.07 8 1 -0.05 -0.10 0.43 -0.16 0.01 -0.22 -0.06 -0.04 0.59 7 8 9 A1 E E Frequencies -- 1196.2009 1203.5166 1203.5213 Red. masses -- 1.1450 1.0607 1.0607 Frc consts -- 0.9653 0.9052 0.9052 IR Inten -- 108.9576 3.4636 3.4624 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.11 -0.02 -0.07 0.00 -0.07 0.02 0.00 2 1 -0.15 0.09 0.55 0.39 0.61 -0.07 -0.02 0.23 0.27 3 1 0.15 0.09 0.55 -0.35 0.41 -0.20 0.19 -0.51 -0.20 4 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 5 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.02 0.00 0.01 6 1 0.00 0.00 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.01 7 1 0.00 0.00 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.02 8 1 0.00 -0.17 0.55 0.20 -0.13 0.27 0.72 0.04 -0.08 10 11 12 A1 E E Frequencies -- 1329.1816 1676.4190 1676.4195 Red. masses -- 1.1791 1.0555 1.0555 Frc consts -- 1.2274 1.7477 1.7478 IR Inten -- 113.8633 27.5494 27.5498 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 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 7 0.00 0.00 0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 5 1 0.00 0.21 -0.53 0.75 0.00 0.00 -0.01 -0.15 0.29 6 1 -0.18 -0.11 -0.53 0.07 -0.38 -0.25 -0.39 0.53 -0.14 7 1 0.18 -0.11 -0.53 0.08 0.39 0.25 0.39 0.52 -0.14 8 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 13 14 15 A1 E E Frequencies -- 2472.6639 2533.0021 2533.0104 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6808 4.2250 4.2250 IR Inten -- 67.1247 231.1613 231.1177 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.04 0.10 -0.03 0.00 0.03 0.10 0.00 2 1 0.48 -0.28 0.15 -0.65 0.38 -0.21 0.19 -0.09 0.06 3 1 -0.48 -0.28 0.15 -0.48 -0.29 0.15 -0.48 -0.26 0.15 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 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 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.56 0.15 0.01 0.19 0.05 0.00 -0.76 -0.21 16 17 18 A1 E E Frequencies -- 3464.3883 3581.4244 3581.4247 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2623 8.2532 8.2532 IR Inten -- 2.5292 27.9606 27.9607 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 7 0.00 0.00 -0.04 0.00 0.08 0.00 0.08 0.00 0.00 5 1 0.00 0.55 0.18 0.00 -0.76 -0.28 0.02 0.00 0.00 6 1 -0.47 -0.27 0.18 -0.33 -0.18 0.14 -0.57 -0.34 0.25 7 1 0.47 -0.27 0.18 0.34 -0.18 0.14 -0.57 0.34 -0.24 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 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 7 and mass 14.00307 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55494 103.16197 103.16197 X 0.00000 -0.32216 0.94669 Y 0.00000 0.94669 0.32216 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52735 0.83959 0.83959 Rotational constants (GHZ): 73.49808 17.49425 17.49425 Zero-point vibrational energy 183993.2 (Joules/Mol) 43.97544 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.59 908.48 919.22 919.23 1537.87 (Kelvin) 1537.87 1721.06 1731.59 1731.60 1912.39 2411.99 2411.99 3557.61 3644.42 3644.43 4984.48 5152.86 5152.86 Zero-point correction= 0.070079 (Hartree/Particle) Thermal correction to Energy= 0.073924 Thermal correction to Enthalpy= 0.074869 Thermal correction to Gibbs Free Energy= 0.047614 Sum of electronic and zero-point Energies= -83.154612 Sum of electronic and thermal Energies= -83.150767 Sum of electronic and thermal Enthalpies= -83.149823 Sum of electronic and thermal Free Energies= -83.177077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.388 12.016 57.361 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.611 6.054 3.115 Vibration 1 0.670 1.740 1.641 Q Log10(Q) Ln(Q) Total Bot 0.125578D-21 -21.901087 -50.429117 Total V=0 0.215325D+11 10.333095 23.792830 Vib (Bot) 0.956875D-32 -32.019145 -73.726805 Vib (Bot) 1 0.737000D+00 -0.132533 -0.305168 Vib (V=0) 0.164073D+01 0.215037 0.495142 Vib (V=0) 1 0.139060D+01 0.143202 0.329735 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192892D+04 3.285314 7.564716 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000176629 2 1 -0.000032885 0.000018986 -0.000007812 3 1 0.000032885 0.000018986 -0.000007812 4 7 0.000000000 0.000000000 -0.000133772 5 1 0.000000000 0.000019176 -0.000006474 6 1 -0.000016607 -0.000009588 -0.000006474 7 1 0.000016607 -0.000009588 -0.000006474 8 1 0.000000000 -0.000037972 -0.000007812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176629 RMS 0.000047798 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 0.04244 0.05833 Eigenvalues --- 0.05833 0.08903 0.08903 0.12350 0.14024 Eigenvalues --- 0.14025 0.19802 0.30439 0.50903 0.50903 Eigenvalues --- 0.61212 0.94796 0.94796 Angle between quadratic step and forces= 49.94 degrees. ClnCor: largest displacement from symmetrization is 7.51D-08 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 1. TrRot= 0.000000 0.000000 0.000026 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.77088 0.00018 0.00000 0.00091 0.00093 -1.76995 X2 -1.91588 -0.00003 0.00000 -0.00008 -0.00008 -1.91596 Y2 1.10614 0.00002 0.00000 0.00005 0.00005 1.10618 Z2 -2.34644 -0.00001 0.00000 0.00041 0.00044 -2.34600 X3 1.91588 0.00003 0.00000 0.00008 0.00008 1.91596 Y3 1.10614 0.00002 0.00000 0.00005 0.00005 1.10618 Z3 -2.34644 -0.00001 0.00000 0.00041 0.00044 -2.34600 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 1.38225 -0.00013 0.00000 -0.00056 -0.00053 1.38172 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 1.79646 0.00002 0.00000 0.00006 0.00006 1.79653 Z5 2.07266 -0.00001 0.00000 -0.00060 -0.00057 2.07208 X6 -1.55578 -0.00002 0.00000 -0.00006 -0.00006 -1.55584 Y6 -0.89823 -0.00001 0.00000 -0.00003 -0.00003 -0.89826 Z6 2.07266 -0.00001 0.00000 -0.00060 -0.00057 2.07208 X7 1.55578 0.00002 0.00000 0.00006 0.00006 1.55584 Y7 -0.89823 -0.00001 0.00000 -0.00003 -0.00003 -0.89826 Z7 2.07266 -0.00001 0.00000 -0.00060 -0.00057 2.07208 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -2.21227 -0.00004 0.00000 -0.00009 -0.00009 -2.21236 Z8 -2.34644 -0.00001 0.00000 0.00041 0.00044 -2.34600 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000931 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-1.251420D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-114|Freq|RB3LYP|6-31G(d,p)|B1H6N1|MA6516|02 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |NH3BH3 frequency and MOs||0,1|B,0.,0.0000000556,-0.937108|H,-1.013841 9969,0.5853420054,-1.24168|H,1.0138419969,0.5853420054,-1.24168|N,0.,0 .0000000556,0.731453|H,0.,0.950648,1.096803|H,-0.8232852699,-0.4753239 167,1.096803|H,0.8232852699,-0.4753239167,1.096803|H,0.,-1.1706838441, -1.24168||Version=EM64W-G09RevD.01|State=1-A1|HF=-83.2246912|RMSD=6.07 1e-009|RMSF=4.780e-005|ZeroPoint=0.0700793|Thermal=0.0739244|Dipole=0. ,0.,2.1886009|DipoleDeriv=0.3994268,0.,0.,0.,0.3993906,0.0000489,0.,0. 0000683,0.7844959,-0.3298786,0.1300881,-0.0761674,0.1301132,-0.1796088 ,0.0439769,0.0120574,-0.0069603,-0.1964562,-0.3298786,-0.1300881,0.076 1674,-0.1301132,-0.1796088,0.0439769,-0.0120574,-0.0069603,-0.1964562, -0.1988056,0.,0.,0.,-0.1988425,0.0000125,0.,-0.0000203,-0.6936334,0.20 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0.,0.00003797,0.00000781|||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 02 13:50:21 2018.