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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=H:\Thirdyearlabs\ComputationalInorganic\BH3freq1.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. 1.19453 0. H -1.03449 -0.59726 0. H 1.03449 -0.59726 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 1.194527 0.000000 3 1 0 -1.034491 -0.597264 0.000000 4 1 0 1.034491 -0.597264 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194527 0.000000 3 H 1.194527 2.068982 0.000000 4 H 1.194527 2.068982 2.068982 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Rotational constants (GHZ): 234.2872333 234.2872260 117.1436148 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 7.4123209763 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) = -26.6153172062 A.U. after 9 cycles Convg = 0.6942D-08 -V/T = 2.0116 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= 8.63D+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= 3.62D-02 1.06D-01. 12 vectors produced by pass 2 Test12= 6.93D-16 6.67D-09 XBig12= 1.94D-05 2.30D-03. 11 vectors produced by pass 3 Test12= 6.93D-16 6.67D-09 XBig12= 1.39D-08 6.08D-05. 9 vectors produced by pass 4 Test12= 6.93D-16 6.67D-09 XBig12= 5.44D-12 1.19D-06. 3 vectors produced by pass 5 Test12= 6.93D-16 6.67D-09 XBig12= 1.49D-15 1.88D-08. Inverted reduced A of dimension 59 with in-core refinement. Isotropic polarizability for W= 0.000000 13.35 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 -- -6.77209 -0.51220 -0.35057 -0.35057 Alpha virt. eigenvalues -- -0.06614 0.16743 0.17877 0.17877 0.38144 Alpha virt. eigenvalues -- 0.38144 0.44397 0.47441 0.90233 0.90233 Alpha virt. eigenvalues -- 0.91153 1.17088 1.17088 1.57426 1.61833 Alpha virt. eigenvalues -- 1.61833 2.00622 2.21078 2.39016 2.39016 Alpha virt. eigenvalues -- 2.54839 2.54839 2.99706 3.23990 3.23990 Alpha virt. eigenvalues -- 3.46456 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673748 0.410436 0.410436 0.410436 2 H 0.410436 0.671911 -0.025350 -0.025350 3 H 0.410436 -0.025350 0.671914 -0.025351 4 H 0.410436 -0.025350 -0.025351 0.671914 Mulliken atomic charges: 1 1 B 0.094944 2 H -0.031646 3 H -0.031649 4 H -0.031649 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 0.514394 2 H -0.171455 3 H -0.171470 4 H -0.171470 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): = 33.8987 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= -9.0244 YY= -9.0244 ZZ= -6.9851 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6798 YY= -0.6797 ZZ= 1.3595 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1155 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1155 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.6048 YYYY= -22.6048 ZZZZ= -6.6356 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5349 XXZZ= -5.1061 YYZZ= -5.1061 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.412320976262D+00 E-N=-7.539200401027D+01 KE= 2.631128795326D+01 Exact polarizability: 15.924 0.000 15.924 0.000 0.000 8.197 Approx polarizability: 18.803 0.000 18.803 0.000 0.000 10.608 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 --- -0.0009 -0.0008 -0.0007 109.0489 111.2935 111.3334 Low frequencies --- 1166.8717 1215.7917 1215.8530 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 -- 1166.8717 1215.7917 1215.8530 Red. masses -- 1.2531 1.1072 1.1071 Frc consts -- 1.0053 0.9642 0.9643 IR Inten -- 92.1501 14.2412 14.2440 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 -- 2568.5565 2700.3890 2700.4054 Red. masses -- 1.0078 1.1274 1.1273 Frc consts -- 3.9175 4.8435 4.8436 IR Inten -- 0.0000 126.8061 126.8013 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 -- 7.70311 7.70311 15.40623 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 oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.24400 11.24400 5.62200 Rotational constants (GHZ): 234.28723 234.28723 117.14361 Zero-point vibrational energy 69191.2 (Joules/Mol) 16.53710 (Kcal/Mol) Vibrational temperatures: 1678.87 1749.25 1749.34 3695.58 3885.25 (Kelvin) 3885.28 Zero-point correction= 0.026354 (Hartree/Particle) Thermal correction to Energy= 0.029237 Thermal correction to Enthalpy= 0.030181 Thermal correction to Gibbs Free Energy= 0.008797 Sum of electronic and zero-point Energies= -26.588964 Sum of electronic and thermal Energies= -26.586080 Sum of electronic and thermal Enthalpies= -26.585136 Sum of electronic and thermal Free Energies= -26.606520 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.346 6.581 45.006 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.017 Vibrational 16.569 0.620 0.125 Q Log10(Q) Ln(Q) Total Bot 0.898762D-04 -4.046355 -9.317077 Total V=0 0.118961D+09 8.075406 18.594310 Vib (Bot) 0.762543D-12 -12.117736 -27.902117 Vib (V=0) 0.100931D+01 0.004026 0.009270 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.570440D+02 1.756210 4.043822 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000001074 0.000000000 2 1 0.000000000 -0.001049281 0.000000000 3 1 0.000908827 0.000524104 0.000000000 4 1 -0.000908827 0.000524104 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001049281 RMS 0.000524587 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 0.41539 Y1 0.00000 0.41538 Z1 0.00000 0.00000 0.12223 X2 -0.04061 0.00000 0.00000 0.03374 Y2 0.00000 -0.23632 0.00000 0.00000 0.24794 Z2 0.00000 0.00000 -0.04074 0.00000 0.00000 X3 -0.18739 -0.08475 0.00000 0.00343 0.00123 Y3 -0.08475 -0.08953 0.00000 -0.01723 -0.00581 Z3 0.00000 0.00000 -0.04074 0.00000 0.00000 X4 -0.18739 0.08475 0.00000 0.00343 -0.00123 Y4 0.08475 -0.08953 0.00000 0.01723 -0.00581 Z4 0.00000 0.00000 -0.04074 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01390 X3 0.00000 0.19439 Y3 0.00000 0.09275 0.08729 Z3 0.01342 0.00000 0.00000 0.01389 X4 0.00000 -0.01043 0.00923 0.00000 0.19439 Y4 0.00000 -0.00923 0.00805 0.00000 -0.09275 Z4 0.01342 0.00000 0.00000 0.01343 0.00000 Y4 Z4 Y4 0.08729 Z4 0.00000 0.01389 ITU= 0 Eigenvalues --- 0.07571 0.07572 0.13962 0.25163 0.55681 Eigenvalues --- 0.55682 Angle between quadratic step and forces= 0.07 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 0.00000 0.00000 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 2.25733 -0.00105 0.00000 -0.00417 -0.00417 2.25316 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -1.95490 0.00091 0.00000 0.00362 0.00362 -1.95129 Y3 -1.12867 0.00052 0.00000 0.00208 0.00208 -1.12659 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 1.95490 -0.00091 0.00000 -0.00362 -0.00362 1.95129 Y4 -1.12867 0.00052 0.00000 0.00208 0.00208 -1.12659 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001049 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.004166 0.001800 NO RMS Displacement 0.002085 0.001200 NO Predicted change in Energy=-6.561926D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP79|Freq|RB3LYP|6-31G(d,p)|B1H3|RR1210|16-Oct-2012|0|| # freq b3lyp/6-31g(d,p) nosymm geom=connectivity||BH3 frequency||0,1|B ,0.,0.,0.|H,0.,1.194527,0.|H,-1.034491,-0.597264,0.|H,1.034491,-0.5972 64,0.||Version=EM64W-G09RevC.01|HF=-26.6153172|RMSD=6.942e-009|RMSF=5. 246e-004|ZeroPoint=0.0263535|Thermal=0.0292368|Dipole=0.,0.0000045,0.| DipoleDeriv=0.5348477,0.,0.,0.,0.5348207,0.,0.,0.,0.4735148,-0.0882953 ,0.,0.,0.,-0.268248,0.,0.,0.,-0.157822,-0.2232762,-0.0779006,0.,-0.077 8755,-0.1332864,0.,0.,0.,-0.1578464,-0.2232762,0.0779006,0.,0.0778755, -0.1332864,0.,0.,0.,-0.1578464|Polar=15.9239115,0.,15.9240109,0.,0.,8. 1971345|PG=D03H [O(B1),3C2(H1)]|NImag=0||0.41539319,0.,0.41537690,0.,0 .,0.12222505,-0.04060688,0.,0.,0.03374372,0.,-0.23632444,0.,0.,0.24794 346,0.,0.,-0.04074421,0.,0.,0.01389719,-0.18739316,-0.08475063,0.,0.00 343158,0.00122679,0.,0.19439035,-0.08474981,-0.08952623,0.,-0.01722690 ,-0.00580951,0.,0.09275027,0.08728836,0.,0.,-0.04074042,0.,0.,0.013423 51,0.,0.,0.01388522,-0.18739316,0.08475063,0.,0.00343158,-0.00122679,0 .,-0.01042877,0.00922644,0.,0.19439035,0.08474981,-0.08952623,0.,0.017 22690,-0.00580951,0.,-0.00922644,0.00804738,0.,-0.09275027,0.08728836, 0.,0.,-0.04074042,0.,0.,0.01342351,0.,0.,0.01343168,0.,0.,0.01388522|| 0.,-0.00000107,0.,0.,0.00104928,0.,-0.00090883,-0.00052410,0.,0.000908 83,-0.00052410,0.|||@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 16 01:24:59 2012.