Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4568. 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 14-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\jg2710\3rd year\Y3C\Day 3\jg2710_bh3_freq_2.chk Default route: MaxDisk=10GB ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 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=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- BH3 Frequency ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00003 0. H 0.57091 -1.04722 0. H 0.62117 1.01814 0. H -1.19208 0.02895 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 0.000028 0.000000 2 1 0 0.570912 -1.047224 0.000000 3 1 0 0.621171 1.018137 0.000000 4 1 0 -1.192083 0.028945 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192760 0.000000 3 H 1.192644 2.065972 0.000000 4 H 1.192434 2.065500 2.065524 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000028 0.000000 2 1 0 -0.570912 -1.047224 0.000000 3 1 0 -0.621171 1.018137 0.000000 4 1 0 1.192083 0.028945 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1100151 234.9702478 117.5200553 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4242212938 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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 on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=991291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153235838 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0113 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. 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=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 symmetry-blocked form, NReq=969313. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 6.93D-16 6.67D-09 XBig12= 8.59D+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= 3.60D-02 1.06D-01. 12 vectors produced by pass 2 Test12= 6.93D-16 6.67D-09 XBig12= 1.92D-05 1.66D-03. 11 vectors produced by pass 3 Test12= 6.93D-16 6.67D-09 XBig12= 9.48D-09 3.16D-05. 10 vectors produced by pass 4 Test12= 6.93D-16 6.67D-09 XBig12= 1.25D-12 5.70D-07. 3 vectors produced by pass 5 Test12= 6.93D-16 6.67D-09 XBig12= 3.41D-16 8.83D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 60 with 12 vectors. Isotropic polarizability for W= 0.000000 13.31 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. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77149 -0.51249 -0.35078 -0.35075 Alpha virt. eigenvalues -- -0.06606 0.16826 0.17920 0.17924 0.38117 Alpha virt. eigenvalues -- 0.38120 0.44412 0.47392 0.90313 0.90319 Alpha virt. eigenvalues -- 0.91282 1.17084 1.17087 1.57580 1.62013 Alpha virt. eigenvalues -- 1.62051 2.00619 2.21177 2.39199 2.39212 Alpha virt. eigenvalues -- 2.55149 2.55180 3.00120 3.24404 3.24442 Alpha virt. eigenvalues -- 3.46292 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673111 0.410749 0.410763 0.410782 2 H 0.410749 0.671624 -0.025396 -0.025423 3 H 0.410763 -0.025396 0.671584 -0.025418 4 H 0.410782 -0.025423 -0.025418 0.671567 Mulliken charges: 1 1 B 0.094596 2 H -0.031555 3 H -0.031534 4 H -0.031507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513774 2 H -0.171275 3 H -0.171254 4 H -0.171245 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0182 YY= -9.0179 ZZ= -6.9785 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6800 YY= -0.6797 ZZ= 1.3597 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1145 YYY= -0.0079 ZZZ= 0.0000 XYY= -0.1131 XXY= 0.0084 XXZ= 0.0000 XZZ= 0.0004 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5398 YYYY= -22.5469 ZZZZ= -6.6242 XXXY= -0.0003 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5145 XXZZ= -5.0918 YYZZ= -5.0933 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.424221293797D+00 E-N=-7.542048319137D+01 KE= 2.631705508654D+01 Symmetry A' KE= 2.631705508654D+01 Symmetry A" KE= 0.000000000000D+00 Exact polarizability: 15.874 0.000 15.879 0.000 0.000 8.186 Approx polarizability: 18.736 0.000 18.743 0.000 0.000 10.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0010 -0.0004 0.0001 33.8248 41.5750 43.6814 Low frequencies --- 1163.5015 1213.4681 1213.5876 Diagonal vibrational polarizability: 0.7187537 0.7198798 1.8387972 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 -- 1163.5014 1213.4681 1213.5875 Red. masses -- 1.2531 1.1072 1.1071 Frc consts -- 0.9995 0.9605 0.9607 IR Inten -- 92.4985 14.0940 14.0722 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.04 0.09 0.00 0.09 -0.04 0.00 2 1 0.00 0.00 -0.57 0.08 0.05 0.00 -0.71 0.39 0.00 3 1 0.00 0.00 -0.57 -0.60 -0.31 0.00 -0.34 -0.29 0.00 4 1 0.00 0.00 -0.57 0.05 -0.72 0.00 0.06 0.37 0.00 4 5 6 A' A' A' Frequencies -- 2580.4424 2712.7998 2714.0813 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9539 4.8881 4.8927 IR Inten -- 0.0056 126.4088 126.3655 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.01 0.11 0.00 0.11 -0.01 0.00 2 1 0.28 0.51 0.00 -0.37 -0.66 0.00 -0.12 -0.26 0.00 3 1 0.30 -0.49 0.00 0.34 -0.53 0.00 -0.26 0.44 0.00 4 1 -0.57 -0.01 0.00 -0.13 0.01 0.00 -0.80 -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 -- 7.67616 7.68072 15.35688 X -0.04702 0.99889 0.00000 Y 0.99889 0.04702 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 11.28349 11.27678 5.64007 Rotational constants (GHZ): 235.11002 234.97025 117.52006 Zero-point vibrational energy 69370.7 (Joules/Mol) 16.58000 (Kcal/Mol) Vibrational temperatures: 1674.02 1745.91 1746.08 3712.68 3903.11 (Kelvin) 3904.95 Zero-point correction= 0.026422 (Hartree/Particle) Thermal correction to Energy= 0.029306 Thermal correction to Enthalpy= 0.030250 Thermal correction to Gibbs Free Energy= 0.007178 Sum of electronic and zero-point Energies= -26.588902 Sum of electronic and thermal Energies= -26.586018 Sum of electronic and thermal Enthalpies= -26.585074 Sum of electronic and thermal Free Energies= -26.608145 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.390 6.587 48.559 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 14.568 Vibrational 16.612 0.625 0.126 Q Log10(Q) Ln(Q) Total Bot 0.499239D-03 -3.301691 -7.602425 Total V=0 0.710429D+09 8.851520 20.381379 Vib (Bot) 0.709361D-12 -12.149133 -27.974412 Vib (V=0) 0.100944D+01 0.004079 0.009392 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.340621D+03 2.532271 5.830769 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000098364 -0.000057202 0.000000000 2 1 -0.000078893 0.000189318 0.000000000 3 1 -0.000066989 -0.000137222 0.000000000 4 1 0.000047518 0.000005106 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189318 RMS 0.000081962 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 0.41874 Y1 0.00007 0.41843 Z1 0.00000 0.00000 0.12152 X2 -0.08579 0.08325 0.00000 0.08314 Y2 0.08326 -0.19311 0.00000 -0.09105 0.20049 Z2 0.00000 0.00000 -0.04053 0.00000 0.00000 X3 -0.09417 -0.08813 0.00000 0.00807 0.00882 Y3 -0.08814 -0.18484 0.00000 -0.00972 -0.01043 Z3 0.00000 0.00000 -0.04051 0.00000 0.00000 X4 -0.23878 0.00481 0.00000 -0.00542 -0.00103 Y4 0.00481 -0.04048 0.00000 0.01752 0.00305 Z4 0.00000 0.00000 -0.04048 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01356 X3 0.00000 0.09229 Y3 0.00000 0.09638 0.19144 Z3 0.01348 0.00000 0.00000 0.01355 X4 0.00000 -0.00620 0.00148 0.00000 0.25040 Y4 0.00000 -0.01707 0.00384 0.00000 -0.00526 Z4 0.01348 0.00000 0.00000 0.01348 0.00000 Y4 Z4 Y4 0.03359 Z4 0.00000 0.01351 ITU= 0 Eigenvalues --- 0.07547 0.07549 0.13882 0.25396 0.56157 Eigenvalues --- 0.56208 Angle between quadratic step and forces= 27.98 degrees. ClnCor: largest displacement from symmetrization is 6.97D-14 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. TrRot= -0.000001 -0.000025 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 0.00010 0.00000 0.00000 -0.00001 -0.00001 Y1 0.00005 -0.00006 0.00000 -0.00008 -0.00011 -0.00005 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.07887 -0.00008 0.00000 -0.00006 -0.00006 1.07880 Y2 -1.97897 0.00019 0.00000 0.00081 0.00078 -1.97818 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.17384 -0.00007 0.00000 -0.00012 -0.00012 1.17372 Y3 1.92400 -0.00014 0.00000 -0.00070 -0.00072 1.92328 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.25271 0.00005 0.00000 0.00019 0.00019 -2.25252 Y4 0.05470 0.00001 0.00000 0.00007 0.00004 0.05474 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.000784 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-1.377853D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-105|Freq|RB3LYP|6-31G(d,p)|B1H3|JG2710|14-N ov-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||BH3 Frequency||0 ,1|B,0.,0.000028,0.|H,0.570912,-1.047224,0.|H,0.621171,1.018137,0.|H,- 1.192083,0.028945,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-26.61532 36|RMSD=2.307e-009|RMSF=8.196e-005|ZeroPoint=0.0264219|Thermal=0.02930 57|Dipole=-0.0000944,0.0000748,0.|DipoleDeriv=0.5333582,-0.0000248,0., -0.0000102,0.5335555,0.,0.,0.,0.474409,-0.1290314,0.0756178,0.,0.07568 9,-0.2266382,0.,0.,0.,-0.1581569,-0.1365902,-0.0799789,0.,-0.0800536,- 0.2190141,0.,0.,0.,-0.1581584,-0.2677365,0.004386,0.,0.0043748,-0.0879 032,0.,0.,0.,-0.1580938|Polar=15.8739402,-0.0002896,15.8786489,0.,0.,8 .1858671|PG=CS [SG(B1H3)]|NImag=0||0.41874114,0.00007354,0.41842641,0. ,0.,0.12152003,-0.08579355,0.08324900,0.,0.08314253,0.08325835,-0.1931 0851,0.,-0.09104868,0.20048700,0.,0.,-0.04052570,0.,0.,0.01355884,-0.0 9416559,-0.08813110,0.,0.00807207,0.00881761,0.,0.09229324,-0.08814451 ,-0.18484065,0.,-0.00971868,-0.01043218,0.,0.09638271,0.19143565,0.,0. ,-0.04051467,0.,0.,0.01348213,0.,0.,0.01355095,-0.23878199,0.00480856, 0.,-0.00542104,-0.00102728,0.,-0.00619972,0.00148049,0.,0.25040275,0.0 0481262,-0.04047725,0.,0.01751836,0.00305368,0.,-0.01706921,0.00383718 ,0.,-0.00526177,0.03358639,0.,0.,-0.04047965,0.,0.,0.01348474,0.,0.,0. 01348160,0.,0.,0.01351331||-0.00009836,0.00005720,0.,0.00007889,-0.000 18932,0.,0.00006699,0.00013722,0.,-0.00004752,-0.00000511,0.|||@ I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 14 13:24:50 2013.