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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 09-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\ts3610\3rdyearlabs\tonisemmence_bh3_freq.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. 0. 0. H 0. 1.19144 0. H -1.03181 -0.59572 0. H 1.03181 -0.59572 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 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.191435 0.000000 3 1 0 -1.031810 -0.595717 0.000000 4 1 0 1.031810 -0.595717 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191435 0.000000 3 H 1.191432 2.063624 0.000000 4 H 1.191432 2.063624 2.063620 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group C2V[C2(BH),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Rotational constants (GHZ): 235.5063339 235.5051068 117.7528602 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 7.4315711322 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) = -26.6153226413 A.U. after 8 cycles Convg = 0.3645D-08 -V/T = 2.0112 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= 8.56D+00 2.14D+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= 3.58D-02 1.05D-01. 12 vectors produced by pass 2 Test12= 6.93D-16 6.67D-09 XBig12= 1.91D-05 2.26D-03. 11 vectors produced by pass 3 Test12= 6.93D-16 6.67D-09 XBig12= 1.38D-08 6.05D-05. 9 vectors produced by pass 4 Test12= 6.93D-16 6.67D-09 XBig12= 5.43D-12 1.19D-06. 3 vectors produced by pass 5 Test12= 6.93D-16 6.67D-09 XBig12= 1.50D-15 1.88D-08. Inverted reduced A of dimension 59 with in-core refinement. Isotropic polarizability for W= 0.000000 13.29 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 -- -6.77112 -0.51267 -0.35088 -0.35088 Alpha virt. eigenvalues -- -0.06602 0.16878 0.17950 0.17950 0.38103 Alpha virt. eigenvalues -- 0.38103 0.44421 0.47361 0.90367 0.90367 Alpha virt. eigenvalues -- 0.91361 1.17084 1.17084 1.57674 1.62154 Alpha virt. eigenvalues -- 1.62155 2.00617 2.21238 2.39322 2.39322 Alpha virt. eigenvalues -- 2.55366 2.55366 3.00375 3.24690 3.24690 Alpha virt. eigenvalues -- 3.46191 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.672719 0.410967 0.410967 0.410967 2 H 0.410967 0.671392 -0.025450 -0.025450 3 H 0.410967 -0.025450 0.671395 -0.025450 4 H 0.410967 -0.025450 -0.025450 0.671395 Mulliken atomic charges: 1 1 B 0.094381 2 H -0.031459 3 H -0.031461 4 H -0.031461 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 0.513389 2 H -0.171120 3 H -0.171135 4 H -0.171135 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): = 33.7963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0141 YY= -9.0141 ZZ= -6.9743 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3599 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1127 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1127 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5056 YYYY= -22.5056 ZZZZ= -6.6171 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5019 XXZZ= -5.0842 YYZZ= -5.0842 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.431571132234D+00 E-N=-7.543806643528D+01 KE= 2.632062083880D+01 Exact polarizability: 15.847 0.000 15.847 0.000 0.000 8.179 Approx polarizability: 18.700 0.000 18.700 0.000 0.000 10.587 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 --- -73.0837 -69.5094 -69.4394 -0.0007 -0.0003 0.0005 Low frequencies --- 1161.3810 1212.0964 1212.1646 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 -- 1161.3810 1212.0964 1212.1646 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9958 0.9584 0.9585 IR Inten -- 92.7138 13.9832 13.9868 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00 2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00 3 1 0.00 0.00 -0.57 0.39 -0.59 0.00 0.14 -0.39 0.00 4 1 0.00 0.00 -0.57 -0.39 -0.59 0.00 0.14 0.39 0.00 4 5 6 A A A Frequencies -- 2587.8129 2721.5077 2721.5171 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9765 4.9196 4.9196 IR Inten -- 0.0000 126.1345 126.1315 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00 2 1 0.00 -0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00 3 1 0.50 0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 0.00 4 1 -0.50 0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 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 -- 7.66324 7.66328 15.32652 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 11.30251 11.30245 5.65124 Rotational constants (GHZ): 235.50633 235.50511 117.75286 Zero-point vibrational energy 69482.0 (Joules/Mol) 16.60659 (Kcal/Mol) Vibrational temperatures: 1670.97 1743.93 1744.03 3723.28 3915.64 (Kelvin) 3915.65 Zero-point correction= 0.026464 (Hartree/Particle) Thermal correction to Energy= 0.029348 Thermal correction to Enthalpy= 0.030293 Thermal correction to Gibbs Free Energy= 0.007878 Sum of electronic and zero-point Energies= -26.588858 Sum of electronic and thermal Energies= -26.585974 Sum of electronic and thermal Enthalpies= -26.585030 Sum of electronic and thermal Free Energies= -26.607445 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.416 6.590 47.176 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 13.184 Vibrational 16.639 0.628 0.127 Q Log10(Q) Ln(Q) Total Bot 0.237976D-03 -3.623467 -8.343342 Total V=0 0.354188D+09 8.549234 19.685339 Vib (Bot) 0.678282D-12 -12.168590 -28.019213 Vib (V=0) 0.100951D+01 0.004112 0.009468 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.169805D+03 2.229952 5.134653 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000002447 0.000000000 2 1 0.000000000 0.000432017 0.000000000 3 1 -0.000375425 -0.000217232 0.000000000 4 1 0.000375425 -0.000217232 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432017 RMS 0.000216586 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 0.42058 Y1 0.00000 0.42057 Z1 0.00000 0.00000 0.12108 X2 -0.04026 0.00000 0.00000 0.03332 Y2 0.00000 -0.24013 0.00000 0.00000 0.25177 Z2 0.00000 0.00000 -0.04036 0.00000 0.00000 X3 -0.19016 -0.08655 0.00000 0.00347 0.00126 Y3 -0.08655 -0.09022 0.00000 -0.01734 -0.00582 Z3 0.00000 0.00000 -0.04036 0.00000 0.00000 X4 -0.19016 0.08655 0.00000 0.00347 -0.00126 Y4 0.08655 -0.09022 0.00000 0.01734 -0.00582 Z4 0.00000 0.00000 -0.04036 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01333 X3 0.00000 0.19716 Y3 0.00000 0.09459 0.08793 Z3 0.01351 0.00000 0.00000 0.01332 X4 0.00000 -0.01046 0.00930 0.00000 0.19716 Y4 0.00000 -0.00930 0.00811 0.00000 -0.09459 Z4 0.01351 0.00000 0.00000 0.01352 0.00000 Y4 Z4 Y4 0.08793 Z4 0.00000 0.01332 ITU= 0 Eigenvalues --- 0.07533 0.07534 0.13831 0.25541 0.56493 Eigenvalues --- 0.56494 Angle between quadratic step and forces= 0.17 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.25149 0.00043 0.00000 0.00170 0.00170 2.25318 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -1.94984 -0.00038 0.00000 -0.00147 -0.00147 -1.95130 Y3 -1.12574 -0.00022 0.00000 -0.00085 -0.00085 -1.12659 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 1.94984 0.00038 0.00000 0.00147 0.00147 1.95130 Y4 -1.12574 -0.00022 0.00000 -0.00085 -0.00085 -1.12659 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000217 0.000300 YES Maximum Displacement 0.001697 0.001800 YES RMS Displacement 0.000848 0.001200 YES Predicted change in Energy=-1.101958D-06 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP84|Freq|RB3LYP|6-31G(d,p)|B1H3|TS3610|09-Oct-2012|0|| # freq b3lyp/6-31g(d,p) nosymm geom=connectivity||BH3 frequency||0,1|B ,0.,0.,0.|H,0.,1.191435,0.|H,-1.03181,-0.595717,0.|H,1.03181,-0.595717 ,0.||Version=EM64W-G09RevC.01|HF=-26.6153226|RMSD=3.645e-009|RMSF=2.16 6e-004|ZeroPoint=0.0264643|Thermal=0.0293484|Dipole=0.,0.000003,0.|Dip oleDeriv=0.5326162,0.,0.,0.,0.5325911,0.,0.,0.,0.4749609,-0.0874552,0. ,0.,0.,-0.2676013,0.,0.,0.,-0.1583042,-0.2225805,-0.0779841,0.,-0.0779 586,-0.1324949,0.,0.,0.,-0.1583284,-0.2225805,0.0779841,0.,0.0779586,- 0.1324949,0.,0.,0.,-0.1583284|Polar=15.8468668,0.,15.8470172,0.,0.,8.1 789136|PG=C02V [C2(B1H1),SGV(H2)]|NImag=0||0.42058257,0.,0.42056879,0. ,0.,0.12107750,-0.04025977,0.,0.,0.03332322,0.,-0.24013108,0.,0.,0.251 77273,0.,0.,-0.04036222,0.,0.,0.01333249,-0.19016140,-0.08655175,0.,0. 00346828,0.00125865,0.,0.19715713,-0.08655104,-0.09021886,0.,-0.017341 75,-0.00582083,0.,0.09459294,0.08793155,0.,0.,-0.04035764,0.,0.,0.0135 1486,0.,0.,0.01331953,-0.19016140,0.08655175,0.,0.00346828,-0.00125865 ,0.,-0.01046401,0.00929984,0.,0.19715713,0.08655104,-0.09021886,0.,0.0 1734175,-0.00582083,0.,-0.00929984,0.00810814,0.,-0.09459294,0.0879315 5,0.,0.,-0.04035764,0.,0.,0.01351486,0.,0.,0.01352324,0.,0.,0.01331953 ||0.,-0.00000245,0.,0.,-0.00043202,0.,0.00037542,0.00021723,0.,-0.0003 7542,0.00021723,0.|||@ YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 09 13:02:11 2012.