Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3756. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-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 -1.24166 1.04412 0.53018 H -1.24174 -0.06289 -1.1693 H -1.2418 -0.98117 0.63912 H 1.09673 -0.84774 -0.43047 H 1.09682 0.79665 -0.51889 H 1.09678 0.05101 0.94938 N 0.73127 0. 0. B -0.93681 0.00001 0. 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 -1.241656 1.044124 0.530175 2 1 0 -1.241740 -0.062887 -1.169301 3 1 0 -1.241801 -0.981173 0.639122 4 1 0 1.096731 -0.847743 -0.430473 5 1 0 1.096822 0.796649 -0.518891 6 1 0 1.096784 0.051012 0.949383 7 7 0 0.731271 -0.000003 -0.000004 8 5 0 -0.936808 0.000008 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028224 0.000000 3 H 2.028225 2.028212 0.000000 4 H 3.157540 2.574939 2.574989 0.000000 5 H 2.574930 2.575016 3.157658 1.646767 0.000000 6 H 2.574939 3.157608 2.575004 1.646743 1.646755 7 N 2.294282 2.294337 2.294382 1.018591 1.018590 8 B 1.210038 1.210046 1.210045 2.244832 2.244892 6 7 8 6 H 0.000000 7 N 1.018596 0.000000 8 B 2.244865 1.668079 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4681029 17.4992735 17.4992369 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 40.4350492206 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= 8.41D-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) = -83.2246889379 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 1.05D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.04D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.41D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 4.63D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.03D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-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 -- -14.41343 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50376 -0.34681 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65292 0.65294 0.66862 0.78872 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88738 0.95654 0.95655 0.99941 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44148 1.54900 1.54903 Alpha virt. eigenvalues -- 1.66068 1.76069 1.76069 2.00515 2.08657 Alpha virt. eigenvalues -- 2.18093 2.18093 2.27029 2.27031 2.29435 Alpha virt. eigenvalues -- 2.44308 2.44313 2.44796 2.69151 2.69151 Alpha virt. eigenvalues -- 2.72446 2.90644 2.90646 3.04019 3.16342 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40169 3.63707 Alpha virt. eigenvalues -- 4.11336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766726 -0.020036 -0.020037 0.003400 -0.001439 -0.001439 2 H -0.020036 0.766718 -0.020040 -0.001439 -0.001439 0.003400 3 H -0.020037 -0.020040 0.766708 -0.001439 0.003399 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418968 -0.021356 -0.021357 5 H -0.001439 -0.001439 0.003399 -0.021356 0.418959 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418969 7 N -0.027553 -0.027547 -0.027542 0.338486 0.338490 0.338487 8 B 0.417342 0.417343 0.417344 -0.017536 -0.017532 -0.017534 7 8 1 H -0.027553 0.417342 2 H -0.027547 0.417343 3 H -0.027542 0.417344 4 H 0.338486 -0.017536 5 H 0.338490 -0.017532 6 H 0.338487 -0.017534 7 N 6.475920 0.182846 8 B 0.182846 3.582085 Mulliken charges: 1 1 H -0.116965 2 H -0.116960 3 H -0.116954 4 H 0.302273 5 H 0.302275 6 H 0.302272 7 N -0.591586 8 B 0.035645 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315234 8 B -0.315234 APT charges: 1 1 H -0.235391 2 H -0.235387 3 H -0.235386 4 H 0.180596 5 H 0.180603 6 H 0.180596 7 N -0.363365 8 B 0.527734 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178430 8 B -0.178430 Electronic spatial extent (au): = 117.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5650 Y= -0.0002 Z= 0.0000 Tot= 5.5650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5750 ZZ= -15.5751 XY= 0.0001 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1778 ZZ= 0.1777 XY= 0.0001 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3932 YYY= -0.2559 ZZZ= 1.5712 XYY= 8.1087 XXY= 0.0001 XXZ= 0.0001 XZZ= 8.1087 YZZ= 0.2553 YYZ= -1.5712 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7226 YYYY= -34.2963 ZZZZ= -34.2963 XXXY= 0.0004 XXXZ= 0.0000 YYYX= -0.1256 YYYZ= 0.0000 ZZZX= 0.7741 ZZZY= -0.0001 XXYY= -23.5234 XXZZ= -23.5234 YYZZ= -11.4321 XXYZ= -0.0002 YYXZ= -0.7741 ZZXY= 0.1258 N-N= 4.043504922058D+01 E-N=-2.729566953179D+02 KE= 8.236643183023D+01 Exact polarizability: 22.953 0.001 24.110 0.000 0.000 24.110 Approx polarizability: 26.342 0.001 31.244 0.000 0.000 31.244 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 --- 0.0002 0.0006 0.0013 16.5782 17.2236 37.0048 Low frequencies --- 265.7605 632.1908 639.2520 Diagonal vibrational polarizability: 5.0266906 2.5468170 2.5470195 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 -- 265.7604 632.1908 639.2520 Red. masses -- 1.0078 5.0014 1.0452 Frc consts -- 0.0419 1.1777 0.2516 IR Inten -- 0.0000 14.0374 3.5514 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.16 -0.32 -0.29 0.03 0.01 -0.04 0.06 -0.14 2 1 0.00 -0.36 0.02 -0.29 0.00 -0.03 0.42 0.06 -0.10 3 1 0.00 0.20 0.30 -0.29 -0.03 0.02 -0.37 0.02 -0.12 4 1 0.00 0.20 -0.40 0.36 0.00 0.00 -0.05 0.08 -0.20 5 1 0.00 0.24 0.38 0.36 0.00 0.00 -0.48 0.05 -0.18 6 1 0.00 -0.45 0.02 0.36 0.00 0.00 0.53 0.08 -0.16 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.02 0.04 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 -0.01 0.03 4 5 6 A A A Frequencies -- 639.3349 1069.3178 1069.3637 Red. masses -- 1.0452 1.3344 1.3345 Frc consts -- 0.2517 0.8990 0.8991 IR Inten -- 3.5494 40.4991 40.5092 Atom AN X Y Z X Y Z X Y Z 1 1 0.46 0.10 0.04 -0.10 -0.08 0.15 0.62 0.02 0.04 2 1 -0.19 0.14 0.04 -0.49 -0.10 0.04 -0.40 0.13 0.02 3 1 -0.27 0.12 0.07 0.59 0.00 0.07 -0.23 0.10 0.12 4 1 0.58 0.16 0.06 0.07 0.07 -0.11 -0.44 -0.05 -0.05 5 1 -0.34 0.18 0.09 -0.42 0.03 -0.07 0.16 -0.09 -0.09 6 1 -0.24 0.20 0.06 0.35 0.08 -0.06 0.28 -0.10 -0.04 7 7 0.00 -0.04 -0.02 0.00 -0.06 0.09 0.00 0.09 0.06 8 5 0.00 -0.03 -0.01 0.00 0.08 -0.11 0.00 -0.11 -0.08 7 8 9 A A A Frequencies -- 1196.4692 1203.7703 1203.8029 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9058 IR Inten -- 109.0569 3.4988 3.5005 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.16 0.08 -0.26 -0.23 0.17 0.10 -0.28 0.65 2 1 0.55 -0.01 -0.17 0.22 0.48 -0.13 0.18 -0.58 -0.05 3 1 0.55 -0.15 0.09 0.05 0.39 0.63 -0.28 0.18 0.04 4 1 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.01 0.01 -0.01 5 1 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 6 1 -0.02 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.01 0.00 7 7 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 8 5 -0.11 0.00 0.00 0.00 -0.05 -0.05 0.00 0.05 -0.05 10 11 12 A A A Frequencies -- 1329.2573 1676.2093 1676.2275 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2276 1.7474 1.7474 IR Inten -- 113.5449 27.5528 27.5539 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.01 2 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 3 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 4 1 0.53 0.19 0.10 -0.21 -0.33 0.40 0.19 -0.16 0.54 5 1 0.53 -0.18 0.12 -0.06 0.43 0.59 -0.28 0.03 -0.22 6 1 0.53 -0.01 -0.21 0.27 0.22 -0.15 0.09 -0.72 -0.01 7 7 -0.11 0.00 0.00 0.00 -0.02 -0.06 0.00 0.06 -0.02 8 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 2470.3442 2530.2692 2530.3066 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2159 IR Inten -- 67.2062 231.3271 231.3331 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.50 -0.25 -0.02 0.08 0.02 -0.21 0.69 0.35 2 1 0.15 0.03 0.56 0.20 0.04 0.71 0.09 0.00 0.32 3 1 0.15 0.47 -0.30 -0.17 -0.54 0.34 0.13 0.38 -0.26 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 0.01 -0.01 0.00 -0.01 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 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 0.04 -0.10 0.00 -0.10 -0.04 16 17 18 A A A Frequencies -- 3462.7800 3579.7160 3579.7725 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2556 8.2453 8.2456 IR Inten -- 2.5105 27.9245 27.9310 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 1 -0.18 0.49 0.25 -0.16 0.38 0.18 -0.24 0.56 0.30 5 1 -0.18 -0.46 0.30 -0.13 -0.29 0.17 0.25 0.57 -0.38 6 1 -0.18 -0.03 -0.55 0.28 0.04 0.76 -0.02 -0.02 -0.05 7 7 0.04 0.00 0.00 0.00 -0.01 -0.08 0.00 -0.08 0.01 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 -- 24.56496 103.13235 103.13257 X 1.00000 0.00000 0.00000 Y 0.00000 0.99995 0.00958 Z 0.00000 -0.00958 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52591 0.83983 0.83983 Rotational constants (GHZ): 73.46810 17.49927 17.49924 Zero-point vibrational energy 183950.6 (Joules/Mol) 43.96526 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.37 909.58 919.74 919.86 1538.51 (Kelvin) 1538.57 1721.45 1731.95 1732.00 1912.50 2411.69 2411.71 3554.27 3640.49 3640.54 4982.16 5150.41 5150.49 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073904 Thermal correction to Enthalpy= 0.074848 Thermal correction to Gibbs Free Energy= 0.046566 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150785 Sum of electronic and thermal Enthalpies= -83.149841 Sum of electronic and thermal Free Energies= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.007 59.524 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.598 6.045 3.095 Vibration 1 0.672 1.736 1.624 Q Log10(Q) Ln(Q) Total Bot 0.381202D-21 -21.418845 -49.318712 Total V=0 0.642501D+11 10.807874 24.886049 Vib (Bot) 0.968305D-32 -32.013988 -73.714931 Vib (Bot) 1 0.728763D+00 -0.137413 -0.316406 Vib (V=0) 0.163204D+01 0.212731 0.489831 Vib (V=0) 1 0.138380D+01 0.141072 0.324831 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578629D+04 3.762400 8.663246 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000033018 -0.000102985 -0.000052081 2 1 0.000039266 0.000007308 0.000117840 3 1 0.000042959 0.000099082 -0.000063558 4 1 -0.000043609 0.000081498 0.000038135 5 1 -0.000048747 -0.000075361 0.000046973 6 1 -0.000049349 -0.000003487 -0.000092555 7 7 0.000043076 -0.000011245 0.000007993 8 5 -0.000016614 0.000005190 -0.000002748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117840 RMS 0.000057454 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 --- 0.00269 0.01759 0.01760 0.04247 0.05834 Eigenvalues --- 0.05835 0.08908 0.08908 0.12357 0.14023 Eigenvalues --- 0.14023 0.19804 0.30420 0.50806 0.50807 Eigenvalues --- 0.61175 0.94712 0.94717 Angle between quadratic step and forces= 43.70 degrees. Linear search not attempted -- first point. TrRot= 0.000007 -0.000004 0.000001 -0.000002 -0.000001 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34639 0.00003 0.00000 0.00039 0.00040 -2.34598 Y1 1.97311 -0.00010 0.00000 -0.00047 -0.00046 1.97265 Z1 1.00189 -0.00005 0.00000 -0.00020 -0.00020 1.00169 X2 -2.34655 0.00004 0.00000 0.00049 0.00050 -2.34605 Y2 -0.11884 0.00001 0.00000 0.00009 0.00010 -0.11874 Z2 -2.20966 0.00012 0.00000 0.00051 0.00051 -2.20914 X3 -2.34666 0.00004 0.00000 0.00055 0.00055 -2.34611 Y3 -1.85415 0.00010 0.00000 0.00044 0.00044 -1.85371 Z3 1.20777 -0.00006 0.00000 -0.00030 -0.00030 1.20746 X4 2.07252 -0.00004 0.00000 -0.00049 -0.00049 2.07203 Y4 -1.60200 0.00008 0.00000 0.00011 0.00010 -1.60191 Z4 -0.81348 0.00004 0.00000 0.00009 0.00009 -0.81339 X5 2.07269 -0.00005 0.00000 -0.00059 -0.00058 2.07212 Y5 1.50545 -0.00008 0.00000 -0.00017 -0.00018 1.50527 Z5 -0.98056 0.00005 0.00000 0.00003 0.00003 -0.98053 X6 2.07262 -0.00005 0.00000 -0.00056 -0.00055 2.07207 Y6 0.09640 0.00000 0.00000 0.00004 0.00003 0.09643 Z6 1.79407 -0.00009 0.00000 -0.00015 -0.00014 1.79393 X7 1.38190 0.00004 0.00000 -0.00028 -0.00027 1.38163 Y7 -0.00001 -0.00001 0.00000 -0.00004 -0.00005 -0.00005 Z7 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 X8 -1.77031 -0.00002 0.00000 0.00042 0.00043 -1.76988 Y8 0.00002 0.00001 0.00000 0.00003 0.00003 0.00005 Z8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000577 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-1.686071D-07 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,-1.241656,1.044124,0.530175|H,-1 .24174,-0.062887,-1.169301|H,-1.241801,-0.981173,0.639122|H,1.096731,- 0.847743,-0.430473|H,1.096822,0.796649,-0.518891|H,1.096784,0.051012,0 .949383|N,0.731271,-0.000003,-0.000004|B,-0.936808,0.000008,0.000003|| Version=EM64W-G09RevD.01|HF=-83.2246889|RMSD=3.601e-010|RMSF=5.745e-00 5|ZeroPoint=0.0700631|Thermal=0.0739037|Dipole=2.1894423,-0.0000687,0. 0000104|DipoleDeriv=-0.1964457,-0.0123801,-0.0062861,0.0784718,-0.3435 428,-0.1213382,0.0398461,-0.1213405,-0.1661847,-0.196451,0.0007483,0.0 138379,-0.0047248,-0.1054362,-0.0161211,-0.0878939,-0.0161165,-0.40427 46,-0.1964499,0.0116073,-0.0075546,-0.0737529,-0.3156013,0.1374592,0.0 480469,0.1374584,-0.1941064,0.1660685,0.053995,0.0274238,0.0332025,0.1 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05334459,-0.00000061,-0.00000193,0.39519182||-0.00003302,0.00010298,0. 00005208,-0.00003927,-0.00000731,-0.00011784,-0.00004296,-0.00009908,0 .00006356,0.00004361,-0.00008150,-0.00003814,0.00004875,0.00007536,-0. 00004697,0.00004935,0.00000349,0.00009255,-0.00004308,0.00001124,-0.00 000799,0.00001661,-0.00000519,0.00000275|||@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 17 15:59:27 2013.