Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2760. 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 21-Jan-2014 ****************************************** %chk=\\ic.ac.uk\homes\ef111\Chemistry\Year 3\Labs\InorganicComp\Frequency Analys is\EF_BH3_freq.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. 0.00002 0. H -1.1848 -0.13367 0. H 0.70807 -0.95928 0. H 0.47673 1.09287 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 0.000016 0.000000 2 1 0 -1.184795 -0.133666 0.000000 3 1 0 0.708069 -0.959284 0.000000 4 1 0 0.476726 1.092868 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192313 0.000000 3 H 1.192316 2.065086 0.000000 4 H 1.192306 2.065197 2.065151 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 0.000016 0.000000 2 1 0 1.184795 -0.133666 0.000000 3 1 0 -0.708069 -0.959284 0.000000 4 1 0 -0.476726 1.092868 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1734453 235.1441137 117.5793893 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 7.4260951022 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) = -26.6153236044 A.U. after 8 cycles NFock= 8 Conv=0.65D-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= 8.58D+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 1.05D-01. 12 vectors produced by pass 2 Test12= 6.93D-16 6.67D-09 XBig12= 1.92D-05 1.84D-03. 11 vectors produced by pass 3 Test12= 6.93D-16 6.67D-09 XBig12= 1.37D-08 6.02D-05. 9 vectors produced by pass 4 Test12= 6.93D-16 6.67D-09 XBig12= 5.36D-12 1.18D-06. 1 vectors produced by pass 5 Test12= 6.93D-16 6.67D-09 XBig12= 1.48D-15 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 57 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 -- -6.77140 -0.51254 -0.35080 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16840 0.17928 0.17930 0.38114 Alpha virt. eigenvalues -- 0.38115 0.44414 0.47384 0.90327 0.90331 Alpha virt. eigenvalues -- 0.91302 1.17084 1.17086 1.57604 1.62059 Alpha virt. eigenvalues -- 1.62067 2.00618 2.21193 2.39232 2.39238 Alpha virt. eigenvalues -- 2.55212 2.55220 3.00185 3.24488 3.24494 Alpha virt. eigenvalues -- 3.46266 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673009 0.410816 0.410815 0.410817 2 H 0.410816 0.671543 -0.025426 -0.025418 3 H 0.410815 -0.025426 0.671548 -0.025421 4 H 0.410817 -0.025418 -0.025421 0.671535 Mulliken charges: 1 1 B 0.094543 2 H -0.031515 3 H -0.031516 4 H -0.031513 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513689 2 H -0.171230 3 H -0.171241 4 H -0.171218 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0171 YY= -9.0170 ZZ= -6.9774 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6798 ZZ= 1.3598 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1071 YYY= 0.0375 ZZZ= 0.0000 XYY= -0.1071 XXY= -0.0375 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5337 YYYY= -22.5338 ZZZZ= -6.6224 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5112 XXZZ= -5.0904 YYZZ= -5.0904 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 7.426095102193D+00 E-N=-7.542496670152D+01 KE= 2.631796399970D+01 Symmetry A' KE= 2.631796399970D+01 Symmetry A" KE= 0.000000000000D+00 Exact polarizability: 15.869 -0.001 15.870 0.000 0.000 8.184 Approx polarizability: 18.729 0.000 18.729 0.000 0.000 10.593 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 --- -25.0262 -12.9599 -0.0010 -0.0003 0.0000 15.1275 Low frequencies --- 1162.9971 1213.0313 1213.1466 Diagonal vibrational polarizability: 0.7181851 0.7181274 1.8414880 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 -- 1162.9970 1213.0313 1213.1466 Red. masses -- 1.2531 1.1072 1.1071 Frc consts -- 0.9986 0.9599 0.9600 IR Inten -- 92.5535 14.0584 14.0572 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 -0.06 -0.08 0.00 0.08 -0.06 0.00 2 1 0.00 0.00 -0.57 0.03 0.67 0.00 0.12 0.44 0.00 3 1 0.00 0.00 -0.57 0.00 -0.10 0.00 -0.65 0.47 0.00 4 1 0.00 0.00 -0.57 0.68 0.26 0.00 -0.29 -0.21 0.00 4 5 6 A' A' A' Frequencies -- 2582.3009 2715.3566 2715.5844 Red. masses -- 1.0078 1.1273 1.1274 Frc consts -- 3.9596 4.8973 4.8982 IR Inten -- 0.0002 126.3605 126.3143 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.08 0.08 0.00 0.08 -0.08 0.00 2 1 -0.57 0.06 0.00 -0.50 0.07 0.00 -0.63 0.06 0.00 3 1 0.34 0.47 0.00 -0.47 -0.65 0.00 0.08 0.09 0.00 4 1 0.23 -0.53 0.00 0.13 -0.27 0.00 -0.30 0.69 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 -- 7.67409 7.67504 15.34913 X -0.58444 0.81144 0.00000 Y 0.81144 0.58444 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 11.28653 11.28512 5.64291 Rotational constants (GHZ): 235.17345 235.14411 117.57939 Zero-point vibrational energy 69397.9 (Joules/Mol) 16.58649 (Kcal/Mol) Vibrational temperatures: 1673.29 1745.28 1745.45 3715.35 3906.79 (Kelvin) 3907.12 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= -26.588891 Sum of electronic and thermal Energies= -26.586007 Sum of electronic and thermal Enthalpies= -26.585063 Sum of electronic and thermal Free Energies= -26.608134 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 16.619 0.626 0.127 Q Log10(Q) Ln(Q) Total Bot 0.493441D-03 -3.306764 -7.614107 Total V=0 0.709906D+09 8.851201 20.380643 Vib (Bot) 0.701653D-12 -12.153877 -27.985337 Vib (V=0) 0.100946D+01 0.004088 0.009413 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.340363D+03 2.531942 5.830012 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000145 -0.000013929 0.000000000 2 1 -0.000010482 0.000006168 0.000000000 3 1 0.000008725 -0.000004581 0.000000000 4 1 0.000001612 0.000012342 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013929 RMS 0.000007035 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 0.41907 Y1 0.00005 0.41908 Z1 0.00000 0.00000 0.12141 X2 -0.23655 -0.02214 0.00000 0.24795 Y2 -0.02214 -0.04284 0.00000 0.02420 0.03616 Z2 0.00000 0.00000 -0.04048 0.00000 0.00000 X3 -0.11041 0.09491 0.00000 -0.00749 0.01608 Y3 0.09492 -0.16894 0.00000 -0.00248 0.00513 Z3 0.00000 0.00000 -0.04048 0.00000 0.00000 X4 -0.07211 -0.07283 0.00000 -0.00391 -0.01814 Y4 -0.07283 -0.20730 0.00000 0.00042 0.00155 Z4 0.00000 0.00000 -0.04046 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01349 X3 0.00000 0.11004 Y3 0.00000 -0.10378 0.17403 Z3 0.01349 0.00000 0.00000 0.01350 X4 0.00000 0.00786 0.01134 0.00000 0.06816 Y4 0.00000 -0.00721 -0.01022 0.00000 0.07962 Z4 0.01350 0.00000 0.00000 0.01349 0.00000 Y4 Z4 Y4 0.21597 Z4 0.00000 0.01347 ITU= 0 Eigenvalues --- 0.07543 0.07544 0.13870 0.25433 0.56254 Eigenvalues --- 0.56266 Angle between quadratic step and forces= 40.00 degrees. ClnCor: largest displacement from symmetrization is 1.61D-15 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.47D-32 for atom 3. TrRot= 0.000001 -0.000015 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 0.00003 -0.00001 0.00000 -0.00005 -0.00006 -0.00003 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -2.23894 -0.00001 0.00000 -0.00005 -0.00005 -2.23899 Y2 -0.25259 0.00001 0.00000 0.00010 0.00008 -0.25251 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.33806 0.00001 0.00000 0.00009 0.00009 1.33814 Y3 -1.81278 0.00000 0.00000 -0.00002 -0.00004 -1.81282 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.90088 0.00000 0.00000 -0.00004 -0.00004 0.90084 Y4 2.06522 0.00001 0.00000 0.00003 0.00001 2.06523 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000088 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-1.479043D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RB3LYP|6-31G(d,p)|B1H3|EF111|21-Ja n-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity||BH3 Frequency||0, 1|B,0.,0.000016,0.|H,-1.184795,-0.133666,0.|H,0.708069,-0.959284,0.|H, 0.476726,1.092868,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-26.61532 36|RMSD=6.535e-009|RMSF=7.035e-006|ZeroPoint=0.0264323|Thermal=0.02931 61|Dipole=-0.0000022,0.0000247,0.|DipoleDeriv=0.5332724,-0.0000215,0., -0.000046,0.5332435,0.,0.,0.,0.4745502,-0.2655402,-0.0200543,0.,-0.020 0805,-0.0899766,0.,0.,0.,-0.1581725,-0.1512398,0.0860448,0.,0.0860812, -0.2042958,0.,0.,0.,-0.1581879,-0.1164924,-0.065969,0.,-0.0659547,-0.2 389711,0.,0.,0.,-0.1581898|Polar=15.8692463,0.0006131,15.869504,0.,0., 8.1842271|PG=CS [SG(B1H3)]|NImag=0||0.41906919,0.00004921,0.41907784,0 .,0.,0.12141469,-0.23655079,-0.02213545,0.,0.24795168,-0.02213504,-0.0 4283730,0.,0.02419958,0.03615806,0.,0.,-0.04047899,0.,0.,0.01349376,-0 .11041135,0.09491470,0.,-0.00748919,0.01607603,0.,0.11004046,0.0949151 4,-0.16894250,0.,-0.00248286,0.00512799,0.,-0.10377677,0.17403486,0.,0 .,-0.04047761,0.,0.,0.01348691,0.,0.,0.01349679,-0.07210705,-0.0728284 7,0.,-0.00391169,-0.01814058,0.,0.00786008,0.01134449,0.,0.06815866,-0 .07282932,-0.20729804,0.,0.00041872,0.00155125,0.,-0.00721396,-0.01022 035,0.,0.07962456,0.21596714,0.,0.,-0.04045809,0.,0.,0.01349832,0.,0., 0.01349392,0.,0.,0.01346586||-0.00000015,0.00001393,0.,0.00001048,-0.0 0000617,0.,-0.00000872,0.00000458,0.,-0.00000161,-0.00001234,0.|||@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 21 13:32:23 2014.