Entering Link 1 = C:\G09W\l1.exe PID= 3092. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 16-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\jt2010\Desktop\3rdyearlab\james_bh3_freq_opt.chk ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 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=-5/1,2,3; 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=1,31=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; ------------- BH3 Frequency ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0.00002 0. -0.09151 H -0.00001 1.0328 0.50428 H -0.00001 -1.0328 0.50428 H -0.00001 0. -1.28388 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 0.000021 0.000000 -0.091507 2 1 0 -0.000007 1.032797 0.504278 3 1 0 -0.000007 -1.032797 0.504278 4 1 0 -0.000007 0.000000 -1.283882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192321 0.000000 3 H 1.192321 2.065594 0.000000 4 H 1.192375 2.064991 2.064991 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group CS[SG(BH),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 235.2396505 235.0564221 117.5740004 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4259249281 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1020451. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153237103 A.U. after 8 cycles Convg = 0.3286D-08 -V/T = 2.0113 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 30 NOA= 4 NOB= 4 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 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=929686. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. 12 vectors produced by pass 0 Test12= 6.93D-16 6.67D-09 XBig12= 8.58D+00 2.15D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 6.93D-16 6.67D-09 XBig12= 3.59D-02 1.06D-01. 12 vectors produced by pass 2 Test12= 6.93D-16 6.67D-09 XBig12= 1.92D-05 2.27D-03. 11 vectors produced by pass 3 Test12= 6.93D-16 6.67D-09 XBig12= 1.04D-08 5.24D-05. 8 vectors produced by pass 4 Test12= 6.93D-16 6.67D-09 XBig12= 3.98D-12 1.02D-06. 3 vectors produced by pass 5 Test12= 6.93D-16 6.67D-09 XBig12= 9.07D-16 1.45D-08. Inverted reduced A of dimension 58 with in-core refinement. Isotropic polarizability for W= 0.000000 13.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -6.77141 -0.51253 -0.35085 -0.35074 Alpha virt. eigenvalues -- -0.06605 0.16838 0.17922 0.17935 0.38113 Alpha virt. eigenvalues -- 0.38116 0.44414 0.47385 0.90316 0.90339 Alpha virt. eigenvalues -- 0.91300 1.17081 1.17090 1.57602 1.62036 Alpha virt. eigenvalues -- 1.62084 2.00618 2.21191 2.39215 2.39250 Alpha virt. eigenvalues -- 2.55186 2.55236 3.00179 3.24466 3.24503 Alpha virt. eigenvalues -- 3.46269 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673020 0.410816 0.410816 0.410803 2 H 0.410816 0.671520 -0.025391 -0.025436 3 H 0.410816 -0.025391 0.671520 -0.025436 4 H 0.410803 -0.025436 -0.025436 0.671598 Mulliken atomic charges: 1 1 B 0.094546 2 H -0.031508 3 H -0.031508 4 H -0.031530 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 B 0.513684 2 H -0.171209 3 H -0.171209 4 H -0.171266 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 34.0661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0004 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9775 YY= -9.0163 ZZ= -9.0180 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3598 YY= -0.6791 ZZ= -0.6807 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 2.3650 XYY= -0.0001 XXY= 0.0000 XXZ= 0.6394 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.9396 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.6225 YYYY= -22.5360 ZZZZ= -22.9450 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -5.0912 XXZZ= -5.1486 YYZZ= -7.6084 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.425924928096D+00 E-N=-7.542455912615D+01 KE= 2.631788127628D+01 Exact polarizability: 8.184 0.000 15.871 0.000 0.000 15.868 Approx polarizability: 10.593 0.000 18.733 0.000 0.000 18.728 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 --- -5.4856 -0.0012 -0.0009 -0.0005 4.3595 15.7526 Low frequencies --- 1163.0070 1212.9841 1213.4664 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 -- 1163.0069 1212.9841 1213.4664 Red. masses -- 1.2531 1.1072 1.1071 Frc consts -- 0.9986 0.9598 0.9605 IR Inten -- 92.5484 14.0547 14.0660 Atom AN X Y Z X Y Z X Y Z 1 5 0.16 0.00 0.00 0.00 0.00 0.10 0.00 0.10 0.00 2 1 -0.57 0.00 0.00 0.00 0.39 -0.59 0.00 -0.14 0.39 3 1 -0.57 0.00 0.00 0.00 -0.39 -0.59 0.00 -0.14 -0.39 4 1 -0.57 0.00 0.00 0.00 0.00 0.08 0.00 -0.81 0.00 4 5 6 A A A Frequencies -- 2582.1636 2715.0952 2715.5395 Red. masses -- 1.0078 1.1273 1.1274 Frc consts -- 3.9592 4.8962 4.8982 IR Inten -- 0.0002 126.3759 126.2829 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.11 0.00 2 1 0.00 -0.50 -0.29 0.00 -0.36 -0.19 0.00 -0.60 -0.36 3 1 0.00 0.50 -0.29 0.00 0.36 -0.19 0.00 -0.60 0.36 4 1 0.00 0.00 0.58 0.00 0.00 -0.81 0.00 0.02 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 1 and mass 1.00783 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.67193 7.67791 15.34983 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 11.28971 11.28092 5.64266 Rotational constants (GHZ): 235.23965 235.05642 117.57400 Zero-point vibrational energy 69396.9 (Joules/Mol) 16.58626 (Kcal/Mol) Vibrational temperatures: 1673.31 1745.21 1745.91 3715.15 3906.41 (Kelvin) 3907.05 Zero-point correction= 0.026432 (Hartree/Particle) Thermal correction to Energy= 0.029316 Thermal correction to Enthalpy= 0.030260 Thermal correction to Gibbs Free Energy= 0.007189 Sum of electronic and zero-point Energies= -26.588892 Sum of electronic and thermal Energies= -26.586008 Sum of electronic and thermal Enthalpies= -26.585064 Sum of electronic and thermal Free Energies= -26.608135 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.396 6.587 48.557 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 14.566 Vibrational 16.618 0.626 0.127 Q Log10(Q) Ln(Q) Total Bot 0.493665D-03 -3.306568 -7.613653 Total V=0 0.709952D+09 8.851229 20.380708 Vib (Bot) 0.701924D-12 -12.153710 -27.984952 Vib (V=0) 0.100945D+01 0.004086 0.009409 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.340386D+03 2.531972 5.830081 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000006424 0.000000000 -0.000082951 2 1 0.000002141 -0.000019795 0.000035978 3 1 0.000002141 0.000019795 0.000035978 4 1 0.000002142 0.000000000 0.000010995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082951 RMS 0.000029481 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.12142 Y1 0.00000 0.41922 Z1 0.00000 0.00000 0.41888 X2 -0.04047 0.00000 0.00000 0.01349 Y2 0.00000 -0.18943 -0.08601 0.00000 0.19641 Z2 0.00000 -0.08600 -0.08996 0.00000 0.09404 X3 -0.04047 0.00000 0.00000 0.01349 0.00000 Y3 0.00000 -0.18943 0.08601 0.00000 -0.01043 Z3 0.00000 0.08600 -0.08996 0.00000 -0.00927 X4 -0.04048 0.00000 0.00000 0.01349 0.00000 Y4 0.00000 -0.04037 0.00000 0.00000 0.00345 Z4 0.00000 0.00000 -0.23895 0.00000 0.00125 Z2 X3 Y3 Z3 X4 Z2 0.08770 X3 0.00000 0.01349 Y3 0.00927 0.00000 0.19641 Z3 0.00809 0.00000 -0.09404 0.08770 X4 0.00000 0.01349 0.00000 0.00000 0.01350 Y4 -0.01732 0.00000 0.00345 0.01732 0.00000 Z4 -0.00582 0.00000 -0.00125 -0.00582 0.00000 Y4 Z4 Y4 0.03346 Z4 0.00000 0.25060 ITU= 0 Eigenvalues --- 0.07543 0.07547 0.13870 0.25430 0.56238 Eigenvalues --- 0.56272 Angle between quadratic step and forces= 41.60 degrees. Linear search not attempted -- first point. TrRot= -0.000009 0.000000 -0.000091 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00004 -0.00001 0.00000 -0.00003 -0.00004 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -0.17292 -0.00008 0.00000 -0.00029 -0.00039 -0.17331 X2 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 Y2 1.95170 -0.00002 0.00000 -0.00040 -0.00040 1.95131 Z2 0.95295 0.00004 0.00000 0.00044 0.00034 0.95329 X3 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 Y3 -1.95170 0.00002 0.00000 0.00040 0.00040 -1.95131 Z3 0.95295 0.00004 0.00000 0.00044 0.00034 0.95329 X4 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -2.42619 0.00001 0.00000 -0.00021 -0.00030 -2.42649 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000396 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-3.473899D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP60|Freq|RB3LYP|6-31G(d,p)|B1H3|JT2010|16-Oct-2012|0|| # freq b3lyp/6-31g(d,p) nosymm geom=connectivity||BH3 Frequency||0,1|B ,0.000021,0.,-0.091507|H,-0.000007,1.032797,0.504278|H,-0.000007,-1.03 2797,0.504278|H,-0.000007,0.,-1.283882||Version=EM64W-G09RevC.01|HF=-2 6.6153237|RMSD=3.286e-009|RMSF=2.948e-005|ZeroPoint=0.0264319|Thermal= 0.0293157|Dipole=0.0000251,0.,0.0001477|DipoleDeriv=0.474537,0.,0.,0., 0.5332476,0.,0.,0.,0.5332678,-0.1582003,0.0000008,0.0000005,-0.0000038 ,-0.2227616,-0.0779543,-0.0000022,-0.0778466,-0.1326659,-0.1582003,-0. 0000008,0.0000005,0.0000038,-0.2227616,0.0779543,-0.0000022,0.0778466, -0.1326659,-0.1581364,0.,-0.0000009,0.,-0.0877245,0.,0.0000043,0.,-0.2 679361|Polar=8.1842482,0.,15.8709277,0.,0.,15.8679911|PG=CS [SG(B1H1), X(H2)]|NImag=0||0.12141677,0.,0.41922059,-0.00000001,0.,0.41887800,-0. 04046792,0.00000403,0.00000233,0.01348741,0.00000301,-0.18942604,-0.08 600721,-0.00000369,0.19640736,0.00000174,-0.08599558,-0.08996223,-0.00 000214,0.09403646,0.08769540,-0.04046792,-0.00000403,0.00000233,0.0134 8855,0.00000034,0.00000020,0.01348741,-0.00000301,-0.18942604,0.086007 21,-0.00000034,-0.01043456,0.00927463,0.00000369,0.19640736,0.00000174 ,0.08599558,-0.08996223,0.00000020,-0.00927463,0.00808923,-0.00000214, -0.09403646,0.08769540,-0.04048093,0.,-0.00000465,0.01349196,0.0000003 4,0.00000019,0.01349196,-0.00000034,0.00000019,0.01349702,0.,-0.040368 51,0.,0.,0.00345324,-0.01731552,0.,0.00345324,0.01731552,0.,0.03346203 ,-0.00000348,0.,-0.23895355,-0.00000039,0.00124538,-0.00582240,-0.0000 0039,-0.00124538,-0.00582240,0.00000426,0.,0.25059836||0.00000642,0.,0 .00008295,-0.00000214,0.00001980,-0.00003598,-0.00000214,-0.00001980,- 0.00003598,-0.00000214,0.,-0.00001099|||@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 16 16:34:54 2012.