Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3984. 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 15-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder \William_Joyce2_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. 0.00217 0. H -0.765 1.32718 0. H 1.54 0.00217 0. H -0.775 -1.34017 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 0.002165 0.000000 2 1 0 -0.765000 1.327184 0.000000 3 1 0 1.540000 0.002165 0.000000 4 1 0 -0.775000 -1.340174 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.530000 0.000000 3 H 1.540000 2.658703 0.000000 4 H 1.550000 2.667377 2.676023 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 0.002165 0.000000 2 1 0 -0.765000 1.327184 0.000000 3 1 0 1.540000 0.002165 0.000000 4 1 0 -0.775000 -1.340174 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.0224520 139.9085990 70.4788004 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 5.7496407116 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= 4.18D-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) = -26.5169828530 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0353 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= 2.35D+01 2.60D+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= 2.46D-01 1.99D-01. 12 vectors produced by pass 2 Test12= 6.93D-16 6.67D-09 XBig12= 1.28D-03 1.34D-02. 12 vectors produced by pass 3 Test12= 6.93D-16 6.67D-09 XBig12= 5.83D-07 3.01D-04. 6 vectors produced by pass 4 Test12= 6.93D-16 6.67D-09 XBig12= 1.13D-10 3.11D-06. 2 vectors produced by pass 5 Test12= 6.93D-16 6.67D-09 XBig12= 4.04D-14 7.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 56 with 12 vectors. Isotropic polarizability for W= 0.000000 21.34 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 -- -6.86646 -0.46652 -0.32037 -0.31859 Alpha virt. eigenvalues -- -0.08111 0.02023 0.08937 0.09200 0.41476 Alpha virt. eigenvalues -- 0.42477 0.42662 0.54083 0.78193 0.81057 Alpha virt. eigenvalues -- 0.81064 1.20497 1.20754 1.33031 1.33649 Alpha virt. eigenvalues -- 1.34454 2.02431 2.11477 2.12818 2.13284 Alpha virt. eigenvalues -- 2.19987 2.20394 2.46764 2.64726 2.65980 Alpha virt. eigenvalues -- 3.46256 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.818438 0.346048 0.345024 0.343988 2 H 0.346048 0.729696 -0.014256 -0.014043 3 H 0.345024 -0.014256 0.731904 -0.013834 4 H 0.343988 -0.014043 -0.013834 0.734109 Mulliken charges: 1 1 B 0.146502 2 H -0.047445 3 H -0.048837 4 H -0.050220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.587468 2 H -0.195218 3 H -0.195829 4 H -0.196421 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 46.2662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0267 Z= 0.0000 Tot= 0.0267 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9843 YY= -9.9844 ZZ= -8.0863 XY= -0.0121 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6326 YY= -0.6327 ZZ= 1.2653 XY= -0.0121 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5721 YYY= 0.0748 ZZZ= 0.0000 XYY= -0.5718 XXY= 0.0249 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0301 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8088 YYYY= -34.8096 ZZZZ= -8.5781 XXXY= -0.1292 XXXZ= 0.0000 YYYX= -0.1122 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.6031 XXZZ= -7.8452 YYZZ= -7.8453 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0468 N-N= 5.749640711564D+00 E-N=-7.133525034222D+01 KE= 2.561301463754D+01 Symmetry A' KE= 2.561301463754D+01 Symmetry A" KE= 3.291233522230D-65 Exact polarizability: 26.949 0.202 26.949 0.000 0.000 10.126 Approx polarizability: 36.072 0.370 36.074 0.000 0.000 12.889 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 --- 0.0003 0.0005 0.0009 826.7960 827.2631 827.6823 Low frequencies --- 853.5627 902.3129 947.9807 Diagonal vibrational polarizability: 6.7035881 6.7274354 0.8219107 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 -- 853.5627 902.3127 947.9807 Red. masses -- 1.0436 1.0928 1.1006 Frc consts -- 0.4480 0.5242 0.5828 IR Inten -- 62.7653 141.6550 154.0280 Atom AN X Y Z X Y Z X Y Z 1 5 0.02 0.06 0.00 0.08 0.04 0.00 0.06 -0.08 0.00 2 1 -0.08 0.18 0.00 0.14 -0.17 0.00 -0.47 0.84 0.00 3 1 0.30 0.02 0.00 -0.92 0.01 0.00 -0.24 -0.04 0.00 4 1 -0.47 -0.80 0.00 -0.13 -0.27 0.00 0.09 0.05 0.00 4 5 6 A' A' A" Frequencies -- 1209.9701 1214.9633 1233.5318 Red. masses -- 1.1193 1.1143 1.2531 Frc consts -- 0.9654 0.9692 1.1234 IR Inten -- 50.4469 48.8557 46.4721 Atom AN X Y Z X Y Z X Y Z 1 5 0.08 -0.07 0.00 -0.07 -0.07 0.00 0.00 0.00 0.16 2 1 -0.17 -0.14 0.00 0.69 0.38 0.00 0.00 0.00 -0.57 3 1 0.03 0.57 0.00 -0.04 0.57 0.00 0.00 0.00 -0.57 4 1 -0.68 0.38 0.00 0.15 -0.15 0.00 0.00 0.00 -0.57 ------------------- - 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 -- 12.70744 12.89943 25.60687 X 0.70659 0.70762 0.00000 Y 0.70762 -0.70659 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.81599 6.71455 3.38244 Rotational constants (GHZ): 142.02245 139.90860 70.47880 Zero-point vibrational energy 38055.1 (Joules/Mol) 9.09539 (Kcal/Mol) Vibrational temperatures: 1228.08 1298.23 1363.93 1740.87 1748.06 (Kelvin) 1774.77 Zero-point correction= 0.014494 (Hartree/Particle) Thermal correction to Energy= 0.017536 Thermal correction to Enthalpy= 0.018481 Thermal correction to Gibbs Free Energy= -0.005510 Sum of electronic and zero-point Energies= -26.502488 Sum of electronic and thermal Energies= -26.499447 Sum of electronic and thermal Enthalpies= -26.498502 Sum of electronic and thermal Free Energies= -26.522493 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.004 8.040 50.492 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 16.092 Vibrational 9.227 2.079 0.536 Q Log10(Q) Ln(Q) Total Bot 0.342309D+03 2.534418 5.835714 Total V=0 0.158994D+10 9.201381 21.186963 Vib (Bot) 0.225896D-06 -6.646091 -15.303191 Vib (V=0) 0.104923D+01 0.020871 0.048058 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.733397D+03 2.865339 6.597687 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000025300 -0.000777304 0.000000000 2 1 0.037663844 -0.065340787 0.000000000 3 1 -0.075982619 -0.000104555 0.000000000 4 1 0.038293475 0.066222646 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.075982619 RMS 0.037984412 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 0.10335 Y1 -0.00236 0.10344 Z1 0.00000 0.00000 0.13659 X2 -0.04064 -0.00818 0.00000 0.03959 Y2 -0.00807 -0.03115 0.00000 0.00463 0.03410 Z2 0.00000 0.00000 -0.04567 0.00000 0.00000 X3 -0.02372 0.00021 0.00000 -0.00258 -0.00120 Y3 0.00000 -0.04517 0.00000 0.00834 0.00162 Z3 0.00000 0.00000 -0.04553 0.00000 0.00000 X4 -0.03899 0.01033 0.00000 0.00363 0.00465 Y4 0.01044 -0.02712 0.00000 -0.00479 -0.00457 Z4 0.00000 0.00000 -0.04539 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.03265 X3 0.00000 0.02876 Y3 0.00000 -0.00014 0.04201 Z3 0.00654 0.00000 0.00000 0.03258 X4 0.00000 -0.00246 -0.00820 0.00000 0.03782 Y4 0.00000 0.00113 0.00154 0.00000 -0.00679 Z4 0.00648 0.00000 0.00000 0.00641 0.00000 Y4 Z4 Y4 0.03015 Z4 0.00000 0.03250 ITU= 0 Eigenvalues --- 0.02877 0.03788 0.04067 0.12133 0.12495 Eigenvalues --- 0.15603 Quadratic step=4.526D+00 exceeds max=3.000D-01 adjusted using Lamda=-4.091D-01. Angle between NR and scaled steps= 2.93 degrees. Angle between quadratic step and forces= 0.36 degrees. ClnCor: largest displacement from symmetrization is 1.00D-12 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.58D-15 for atom 4. TrRot= 0.000009 -0.000606 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 0.00003 0.00000 0.00003 0.00004 0.00004 Y1 0.00409 -0.00078 0.00000 -0.00196 -0.00257 0.00152 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -1.44564 0.03766 0.00000 0.08534 0.08535 -1.36029 Y2 2.50801 -0.06534 0.00000 -0.14785 -0.14845 2.35956 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.91018 -0.07598 0.00000 -0.17333 -0.17332 2.73686 Y3 0.00409 -0.00010 0.00000 -0.00003 -0.00064 0.00346 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.46454 0.03829 0.00000 0.08792 0.08793 -1.37660 Y4 -2.53256 0.06622 0.00000 0.15226 0.15166 -2.38091 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.075983 0.000450 NO RMS Force 0.037984 0.000300 NO Maximum Displacement 0.173322 0.001800 NO RMS Displacement 0.086652 0.001200 NO Predicted change in Energy=-3.817969D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-130|Freq|RB3LYP|6-31G(d,p)|B1H3|WJ811|15-No v-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||BH3 frequency||0, 1|B,0.,0.002165,0.|H,-0.765,1.327184,0.|H,1.54,0.002165,0.|H,-0.775,-1 .340174,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-26.5169829|RMSD=4. 809e-009|RMSF=3.798e-002|ZeroPoint=0.0144944|Thermal=0.0175363|Dipole= 0.0000145,0.0104902,0.|DipoleDeriv=0.7130756,0.0047332,0.,0.0047318,0. 7130473,0.,0.,0.,0.3362826,-0.1960042,0.069716,0.,0.070584,-0.27891,0. ,0.,0.,-0.1107397,-0.3205188,-0.0007607,0.,-0.0025033,-0.1548726,0.,0. ,0.,-0.1120959,-0.1965525,-0.0736886,0.,-0.0728126,-0.2792647,0.,0.,0. ,-0.1134471|Polar=26.9492583,0.202164,26.9494696,0.,0.,10.1256881|PG=C S [SG(B1H3)]|NImag=0||0.10334626,-0.00236477,0.10343506,0.,0.,0.136587 48,-0.04063578,-0.00818338,0.,0.03958753,-0.00807256,-0.03115201,0.,0. 00462857,0.03410123,0.,0.,-0.04566714,0.,0.,0.03265146,-0.02372040,0.0 0021416,0.,-0.00258091,-0.00120280,0.,0.02876045,-0.00000387,-0.045166 04,0.,0.00834141,0.00162134,0.,-0.00014180,0.04200549,0.,0.,-0.0455341 7,0.,0.,0.00653907,0.,0.,0.03258179,-0.03899008,0.01033399,0.,0.003629 16,0.00464679,0.,-0.00245914,-0.00819574,0.,0.03782006,0.01044120,-0.0 2711702,0.,-0.00478660,-0.00457057,0.,0.00113044,0.00153921,0.,-0.0067 8504,0.03014837,0.,0.,-0.04538617,0.,0.,0.00647661,0.,0.,0.00641332,0. ,0.,0.03249625||-0.00002530,0.00077730,0.,-0.03766384,0.06534079,0.,0. 07598262,0.00010455,0.,-0.03829347,-0.06622265,0.|||@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 15 17:04:15 2013.