Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1072. 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 17-Nov-2013 ****************************************** %chk=H:\Inorganic Computational\3rdyearlab\Association Energies\DW_NH3BH3_FREQ.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------- NH3BH3 FREQ ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.8704 1.44945 -0.00003 H -0.87033 -0.30663 -1.01389 H -0.87035 -0.30662 1.01386 H 1.46766 -0.67186 0.00001 H 1.46762 0.75415 -0.82331 H 1.4676 0.75416 0.82331 N 1.10224 0.27881 0. B -0.56547 0.27874 -0.00002 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 -0.870399 1.449451 -0.000026 2 1 0 -0.870327 -0.306634 -1.013887 3 1 0 -0.870346 -0.306621 1.013859 4 1 0 1.467658 -0.671855 0.000012 5 1 0 1.467620 0.754146 -0.823305 6 1 0 1.467604 0.754161 0.823305 7 7 0 1.102243 0.278805 0.000001 8 5 0 -0.565468 0.278744 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027745 0.000000 3 H 2.027745 2.027746 0.000000 4 H 3.156968 2.574403 2.574402 0.000000 5 H 2.574407 2.574407 3.156974 1.646612 0.000000 6 H 2.574405 3.156974 2.574409 1.646613 1.646610 7 N 2.293846 2.293848 2.293848 1.018471 1.018471 8 B 1.209768 1.209770 1.209770 2.244380 2.244384 6 7 8 6 H 0.000000 7 N 1.018470 0.000000 8 B 2.244384 1.667711 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4939450 17.5068234 17.5068221 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427142797 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2246891064 A.U. after 12 cycles NFock= 12 Conv=0.36D-09 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.21D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.53D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.46D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.33D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 4.00D-15 Solved reduced A of dimension 124 with 27 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. ********************************************************************** Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766687 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766687 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766687 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418943 -0.021358 -0.021357 5 H -0.001442 -0.001442 0.003405 -0.021358 0.418944 -0.021358 6 H -0.001442 0.003405 -0.001442 -0.021357 -0.021358 0.418943 7 N -0.027571 -0.027570 -0.027570 0.338531 0.338531 0.338531 8 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 7 8 1 H -0.027571 0.417381 2 H -0.027570 0.417381 3 H -0.027570 0.417381 4 H 0.338531 -0.017553 5 H 0.338531 -0.017553 6 H 0.338531 -0.017553 7 N 6.475573 0.182973 8 B 0.182973 3.582082 Mulliken charges: 1 1 H -0.116950 2 H -0.116950 3 H -0.116950 4 H 0.302272 5 H 0.302272 6 H 0.302272 7 N -0.591428 8 B 0.035463 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315387 8 B -0.315387 APT charges: 1 1 H -0.235327 2 H -0.235330 3 H -0.235330 4 H 0.180650 5 H 0.180649 6 H 0.180649 7 N -0.363335 8 B 0.527374 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178614 8 B -0.178614 Electronic spatial extent (au): = 128.6944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5647 Y= 0.0002 Z= 0.0001 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9781 YY= -15.5734 ZZ= -15.5736 XY= 1.5514 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3969 YY= -1.1984 ZZ= -1.1985 XY= 1.5514 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7502 YYY= -14.6152 ZZZ= 0.0005 XYY= 2.7590 XXY= -3.3391 XXZ= 0.0001 XZZ= 2.3264 YZZ= -2.7498 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.5573 YYYY= -43.3205 ZZZZ= -34.2847 XXXY= 0.7655 XXXZ= -0.0003 YYYX= 0.6910 YYYZ= 0.0002 ZZZX= -0.0003 ZZZY= 0.0001 XXYY= -20.5730 XXZZ= -19.6423 YYZZ= -11.7510 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 2.0226 N-N= 4.044271427974D+01 E-N=-2.729731632154D+02 KE= 8.236808855240D+01 Exact polarizability: 22.944 0.000 24.102 0.000 0.000 24.102 Approx polarizability: 26.332 0.000 31.233 0.000 0.000 31.233 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.2461 -2.7380 0.0007 0.0012 0.0014 3.7015 Low frequencies --- 263.3390 632.9624 638.4407 Diagonal vibrational polarizability: 5.0236565 2.5457403 2.5456318 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 263.3390 632.9624 638.4407 Red. masses -- 1.0078 5.0022 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0115 3.5501 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.36 -0.29 0.03 0.00 0.46 0.11 0.00 2 1 0.00 -0.32 0.18 -0.29 -0.02 -0.03 -0.23 0.14 -0.02 3 1 0.00 0.32 0.18 -0.29 -0.02 0.03 -0.23 0.14 0.02 4 1 0.00 0.00 -0.45 0.36 0.00 0.00 0.59 0.17 0.00 5 1 0.00 0.39 0.22 0.36 0.00 0.00 -0.29 0.20 0.02 6 1 0.00 -0.39 0.22 0.36 0.00 0.00 -0.29 0.20 -0.02 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.05 0.00 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 -0.03 0.00 4 5 6 A A A Frequencies -- 638.4963 1069.1626 1069.1757 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5468 40.5062 40.5107 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.15 0.63 0.04 0.00 0.00 0.00 0.17 2 1 -0.40 -0.02 0.12 -0.32 0.14 -0.06 -0.54 -0.06 0.07 3 1 0.40 0.02 0.12 -0.31 0.14 0.06 0.55 0.06 0.07 4 1 0.00 0.00 0.21 -0.45 -0.07 0.00 0.00 0.00 -0.13 5 1 0.51 0.02 0.18 0.22 -0.11 -0.03 -0.39 -0.03 -0.08 6 1 -0.51 -0.02 0.18 0.23 -0.11 0.03 0.39 0.03 -0.08 7 7 0.00 0.00 -0.05 0.00 0.11 0.00 0.00 0.00 0.11 8 5 0.00 0.00 -0.03 0.00 -0.14 0.00 0.00 0.00 -0.14 7 8 9 A A A Frequencies -- 1196.1916 1203.5467 1203.5501 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9560 3.4676 3.4689 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.17 0.00 0.00 0.00 0.75 -0.28 -0.13 -0.01 2 1 0.55 -0.09 -0.15 0.25 -0.38 0.08 0.14 0.54 -0.38 3 1 0.55 -0.09 0.15 -0.24 0.39 0.09 0.14 0.52 0.38 4 1 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 5 1 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.01 6 1 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.01 7 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 8 5 -0.11 0.00 0.00 0.00 0.00 -0.07 0.00 -0.07 0.00 10 11 12 A A A Frequencies -- 1328.8271 1676.0345 1676.0368 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2268 1.7470 1.7470 IR Inten -- 113.6268 27.5637 27.5655 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 2 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 3 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 4 1 0.53 0.21 0.00 -0.28 -0.14 -0.19 -0.07 -0.04 0.72 5 1 0.53 -0.11 0.18 0.20 0.41 0.36 -0.20 0.51 0.17 6 1 0.53 -0.11 -0.18 0.08 0.60 -0.40 0.28 -0.25 -0.02 7 7 -0.11 0.00 0.00 0.00 -0.06 0.02 0.00 -0.02 -0.06 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 2471.9700 2532.0570 2532.0900 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2217 4.2218 IR Inten -- 67.2012 231.2496 231.2392 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.56 0.00 0.00 -0.01 -0.01 -0.22 0.78 0.00 2 1 -0.15 -0.28 -0.48 0.19 0.34 0.58 0.11 0.19 0.35 3 1 -0.15 -0.28 0.48 -0.19 -0.35 0.59 0.11 0.18 -0.34 4 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 5 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 6 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.04 0.00 0.00 0.00 0.00 -0.10 0.00 -0.10 0.00 16 17 18 A A A Frequencies -- 3464.1001 3581.1321 3581.1459 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2519 IR Inten -- 2.5107 27.9528 27.9532 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 0.00 0.00 0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 -0.18 0.55 0.00 -0.28 0.76 0.00 -0.03 0.08 -0.02 5 1 -0.18 -0.27 0.47 0.17 0.21 -0.40 -0.23 -0.32 0.53 6 1 -0.18 -0.27 -0.47 0.11 0.14 0.27 0.26 0.35 0.60 7 7 0.04 0.00 0.00 0.00 -0.08 0.01 0.00 -0.01 -0.08 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55633 103.08787 103.08788 X 1.00000 -0.00004 -0.00001 Y 0.00004 0.99939 -0.03482 Z 0.00001 0.03482 0.99939 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52715 0.84019 0.84019 Rotational constants (GHZ): 73.49394 17.50682 17.50682 Zero-point vibrational energy 183975.2 (Joules/Mol) 43.97114 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.89 910.69 918.57 918.65 1538.28 (Kelvin) 1538.30 1721.05 1731.63 1731.64 1911.88 2411.44 2411.44 3556.61 3643.06 3643.11 4984.06 5152.44 5152.46 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046572 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 59.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.052 3.113 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.379001D-21 -21.421360 -49.324503 Total V=0 0.645164D+11 10.809670 24.890185 Vib (Bot) 0.963300D-32 -32.016239 -73.720114 Vib (Bot) 1 0.736355D+00 -0.132912 -0.306042 Vib (V=0) 0.163980D+01 0.214791 0.494574 Vib (V=0) 1 0.139007D+01 0.143036 0.329352 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578277D+04 3.762136 8.662638 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000197 0.000000678 0.000000032 2 1 -0.000000457 -0.000000109 -0.000000480 3 1 -0.000000474 -0.000000026 0.000000430 4 1 -0.000001884 -0.000000722 0.000000131 5 1 -0.000001793 0.000000293 -0.000000743 6 1 -0.000001624 0.000000270 0.000001001 7 7 0.000004035 -0.000000380 -0.000000404 8 5 0.000002393 -0.000000004 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004035 RMS 0.000001213 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 0.01755 0.01755 0.04251 0.05833 Eigenvalues --- 0.05833 0.08908 0.08908 0.12354 0.14021 Eigenvalues --- 0.14021 0.19816 0.30461 0.50868 0.50869 Eigenvalues --- 0.61219 0.94785 0.94785 Angle between quadratic step and forces= 43.64 degrees. Linear search not attempted -- first point. TrRot= 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.64482 0.00000 0.00000 0.00001 0.00001 -1.64480 Y1 2.73907 0.00000 0.00000 0.00000 0.00000 2.73907 Z1 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 X2 -1.64468 0.00000 0.00000 0.00000 0.00001 -1.64467 Y2 -0.57945 0.00000 0.00000 0.00000 0.00000 -0.57946 Z2 -1.91597 0.00000 0.00000 0.00000 0.00000 -1.91597 X3 -1.64472 0.00000 0.00000 0.00000 0.00001 -1.64471 Y3 -0.57943 0.00000 0.00000 0.00000 0.00000 -0.57943 Z3 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 X4 2.77347 0.00000 0.00000 -0.00002 -0.00002 2.77345 Y4 -1.26962 0.00000 0.00000 -0.00001 -0.00001 -1.26963 Z4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 X5 2.77340 0.00000 0.00000 -0.00003 -0.00002 2.77338 Y5 1.42513 0.00000 0.00000 0.00001 0.00001 1.42514 Z5 -1.55582 0.00000 0.00000 -0.00001 -0.00001 -1.55583 X6 2.77337 0.00000 0.00000 -0.00003 -0.00002 2.77335 Y6 1.42516 0.00000 0.00000 0.00000 0.00000 1.42516 Z6 1.55582 0.00000 0.00000 0.00001 0.00001 1.55583 X7 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 Y7 0.52687 0.00000 0.00000 0.00000 0.00000 0.52686 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -1.06858 0.00000 0.00000 0.00002 0.00002 -1.06856 Y8 0.52675 0.00000 0.00000 0.00000 0.00000 0.52675 Z8 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-1.091153D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-119|Freq|RB3LYP|6-31G(d,p)|B1H6N1|DAW11|17- Nov-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultra fine scf=conver=9||NH3BH3 FREQ||0,1|H,-0.870399,1.449451,-0.000026|H,- 0.870327,-0.306634,-1.013887|H,-0.870346,-0.306621,1.013859|H,1.467658 ,-0.671855,0.000012|H,1.46762,0.754146,-0.823305|H,1.467604,0.754161,0 .823305|N,1.102243,0.278805,0.000001|B,-0.565468,0.278744,-0.000015||V ersion=EM64W-G09RevD.01|HF=-83.2246891|RMSD=3.609e-010|RMSF=1.213e-006 |ZeroPoint=0.0700725|Thermal=0.0739169|Dipole=2.1893027,0.0000798,0.00 00203|DipoleDeriv=-0.1963942,-0.013879,-0.0000008,0.0880349,-0.4050925 ,0.0000029,-0.0000014,0.000002,-0.1044947,-0.1963874,0.0069435,0.01203 62,-0.0440142,-0.1796489,-0.1301679,-0.0762259,-0.1301688,-0.3299543,- 0.1963888,0.006941,-0.0120337,-0.0440157,-0.1796456,0.1301652,0.076228 9,0.1301669,-0.3299564,0.1661479,0.0605189,-0.0000009,0.0372493,0.1719 677,0.0000007,-0.0000006,0.0000008,0.2038357,0.1661501,-0.0302615,0.05 24061,-0.0186276,0.1958647,0.013802,0.0322597,0.0138006,0.1799324,0.16 6152,-0.0302618,-0.0524056,-0.0186277,0.1958644,-0.0138024,-0.0322595, -0.0138012,0.1799316,-0.6927225,-0.0000193,-0.0000049,-0.0000159,-0.19 86429,-0.0000004,-0.0000048,-0.0000001,-0.1986391,0.7834429,0.0000182, 0.0000036,0.0000169,0.3993332,-0.0000001,0.0000037,-0.0000002,0.399344 9|Polar=22.9440072,-0.0000789,24.1015328,-0.0000137,-0.0000021,24.1017 986|PG=C01 [X(B1H6N1)]|NImag=0||0.05021675,-0.04809804,0.20920286,0.00 000051,-0.00000167,0.03138505,0.00436087,0.00230633,0.00506421,0.05021 147,-0.00553818,-0.00791591,-0.01633216,0.02404375,0.07584206,0.000534 77,-0.00091760,0.00204406,0.04164378,0.07699940,0.16474387,0.00436097, 0.00230624,-0.00506420,0.00436163,0.00323154,-0.00452786,0.05021306,-0 .00553850,-0.00791566,0.01633217,0.00323175,0.00702415,-0.00770796,0.0 2404463,0.07584002,-0.00053466,0.00091777,0.00204373,0.00452815,0.0077 0776,-0.01289565,-0.04164621,-0.07699770,0.16474418,-0.00668288,-0.001 31720,-0.00000006,0.00192112,-0.00106623,-0.00042012,0.00192113,-0.001 06623,0.00042019,0.08768519,-0.00002715,0.00165473,0.,-0.00065703,-0.0 0000791,0.00008104,-0.00065703,-0.00000790,-0.00008106,-0.12844398,0.4 0299356,-0.00000007,-0.00000002,0.00081943,-0.00000360,-0.00008620,-0. 00062456,0.00000366,0.00008617,-0.00062455,0.00000132,-0.00000404,0.05 916412,0.00192000,0.00089712,-0.00071291,0.00192076,0.00016942,-0.0011 3368,-0.00668312,0.00065815,-0.00114044,0.00306657,0.00760353,-0.01388 707,0.08768109,0.00033195,-0.00047247,-0.00018225,0.00032530,-0.000468 08,-0.00035198,0.00001310,0.00102827,-0.00036171,-0.01582694,-0.014594 28,0.03195355,0.06421817,0.14512436,-0.00056756,-0.00034949,-0.0001597 9,-0.00057080,-0.00018447,-0.00016425,-0.00002324,-0.00036169,0.001445 87,-0.00035848,-0.00282563,0.00222233,-0.11122572,-0.14889118,0.317045 13,0.00191999,0.00089713,0.00071294,-0.00668314,0.00065816,0.00114028, 0.00192072,0.00016944,0.00113371,0.00306627,0.00760371,0.01388698,0.00 306517,0.00822422,0.01352659,0.08767687,0.00033196,-0.00047246,0.00018 226,0.00001311,0.00102828,0.00036171,0.00032530,-0.00046808,0.00035198 ,-0.01582635,-0.01459470,-0.03195350,0.00822365,0.01063200,0.01739049, 0.06421754,0.14512985,0.00056760,0.00034952,-0.00015977,0.00002309,0.0 0036170,0.00144587,0.00057082,0.00018448,-0.00016423,0.00035880,0.0028 2612,0.00222314,-0.01352623,-0.01739092,-0.02300382,0.11122051,0.14889 599,0.31704461,-0.01415728,0.00155876,-0.00000016,-0.01415492,-0.00077 972,-0.00135054,-0.01415538,-0.00077969,0.00135031,-0.08609286,0.11188 654,-0.00000116,-0.08608926,-0.05593978,0.09688800,-0.08608510,-0.0559 3915,-0.09688328,0.35741744,0.02549878,0.00037041,0.00000025,-0.012749 72,0.00040974,-0.00002379,-0.01274940,0.00040974,0.00002356,0.14026521 ,-0.37741360,0.00000382,-0.07012950,-0.14228866,0.13575895,-0.07012931 ,-0.14229379,-0.13576365,-0.00000585,0.71416956,-0.00000032,0.00000001 ,0.00042351,-0.02208265,-0.00002444,0.00038289,0.02208256,0.00002443,0 .00038333,-0.00000140,0.00000355,-0.06390876,0.12146467,0.13576060,-0. 29904497,-0.12145970,-0.13576505,-0.29904487,-0.00000312,0.00000090,0. 71417334,-0.04193842,0.04144966,-0.00000033,-0.04193780,-0.02071874,-0 .03588662,-0.04193901,-0.02071954,0.03588895,-0.00488455,0.00269140,-0 .00000007,-0.00488121,-0.00134602,0.00233121,-0.00488078,-0.00134606,- 0.00233131,-0.05668265,-0.00000022,-0.00000004,0.19714443,0.03303918,- 0.19445150,0.00000140,-0.01651348,-0.07591233,-0.06844082,-0.01651437, -0.07591054,0.06843939,0.02328174,0.00197010,0.00000021,-0.01164055,0. 00103887,-0.00053698,-0.01164090,0.00103890,0.00053676,-0.00000112,-0. 05336339,0.,-0.00001048,0.39558989,-0.00000028,0.00000148,-0.03639622, -0.02860218,-0.06844159,-0.15493223,0.02860447,0.06844009,-0.15493266, -0.00000025,0.00000002,0.00072887,0.02016138,-0.00053612,0.00165951,-0 .02016130,0.00053611,0.00165907,-0.00000005,-0.00000003,-0.05336446,-0 .00000180,0.00000003,0.39557811||0.00000020,-0.00000068,-0.00000003,0. 00000046,0.00000011,0.00000048,0.00000047,0.00000003,-0.00000043,0.000 00188,0.00000072,-0.00000013,0.00000179,-0.00000029,0.00000074,0.00000 162,-0.00000027,-0.00000100,-0.00000404,0.00000038,0.00000040,-0.00000 239,0.,-0.00000003|||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 17 16:31:17 2013.