Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4388. 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 02-Mar-2015 ****************************************** %chk=H:\Inorganic Computational\MWT_NH3_FREQ_631G_DP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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; --------------------------- NH3 B3LYP 6-31Gdp Frequency --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.45297 0.89073 0. H 0.99788 -0.0531 0. H -0.54491 -0.83765 0. N 0. 0. 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 1 0 -0.452968 0.890734 0.000000 2 1 0 0.997882 -0.053098 0.000000 3 1 0 -0.544914 -0.837650 0.000000 4 7 0 0.000000 0.000002 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.730833 0.000000 3 H 1.730828 1.730821 0.000000 4 N 0.999292 0.999294 0.999296 0.000000 Stoichiometry H3N Framework group CS[SG(H3N)] 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 1 0 -0.452968 0.890734 0.000000 2 1 0 0.997882 -0.053098 0.000000 3 1 0 -0.544914 -0.837650 0.000000 4 7 0 0.000000 0.000002 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 334.7789276 334.7733384 167.3880665 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 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0377853901 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= 3.42D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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') (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -56.5484015417 A.U. after 9 cycles NFock= 9 Conv=0.28D-09 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 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=970440. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 8.33D-16 6.67D-09 XBig12= 3.72D+00 9.99D-01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.33D-16 6.67D-09 XBig12= 7.87D-02 1.57D-01. 12 vectors produced by pass 2 Test12= 8.33D-16 6.67D-09 XBig12= 1.67D-04 4.75D-03. 12 vectors produced by pass 3 Test12= 8.33D-16 6.67D-09 XBig12= 7.79D-08 1.14D-04. 9 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 8.09D-12 1.41D-06. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 1.65D-14 9.36D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 61 with 12 vectors. Isotropic polarizability for W= 0.000000 7.37 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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.28638 -0.81973 -0.46582 -0.46582 -0.21555 Alpha virt. eigenvalues -- 0.09037 0.18231 0.18231 0.71197 0.71198 Alpha virt. eigenvalues -- 0.72057 0.77696 0.89647 0.89648 1.09204 Alpha virt. eigenvalues -- 1.48802 1.48803 2.03586 2.08816 2.08817 Alpha virt. eigenvalues -- 2.14188 2.37452 2.69530 2.69532 2.88158 Alpha virt. eigenvalues -- 2.88160 3.33195 3.49978 3.49979 4.02978 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.429675 -0.029438 -0.029438 0.372168 2 H -0.029438 0.429677 -0.029439 0.372168 3 H -0.029438 -0.029439 0.429679 0.372167 4 N 0.372168 0.372168 0.372167 6.654592 Mulliken charges: 1 1 H 0.257033 2 H 0.257032 3 H 0.257031 4 N -0.771096 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N 0.000000 APT charges: 1 1 H 0.222525 2 H 0.222522 3 H 0.222520 4 N -0.667567 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 4 N 0.000000 Electronic spatial extent (au): = 25.6762 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= -5.4938 YY= -5.4938 ZZ= -9.1584 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2215 YY= 1.2216 ZZ= -2.4431 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1332 YYY= 0.1822 ZZZ= 0.0000 XYY= -1.1332 XXY= -0.1823 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.8052 YYYY= -8.8052 ZZZZ= -8.5247 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9351 XXZZ= -3.2748 YYZZ= -3.2748 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.203778539005D+01 E-N=-1.559962362016D+02 KE= 5.601355306828D+01 Symmetry A' KE= 5.285978138520D+01 Symmetry A" KE= 3.153771683088D+00 Exact polarizability: 8.969 0.000 8.969 0.000 0.000 4.165 Approx polarizability: 10.669 0.000 10.669 0.000 0.000 4.699 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 --- -850.1889 0.0006 0.0007 0.0012 22.0442 23.2412 Low frequencies --- 24.6234 1582.7491 1582.7615 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4659144 0.4659099 19.7010381 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 -- -850.1889 1582.7491 1582.7615 Red. masses -- 1.2067 1.0926 1.0925 Frc consts -- 0.5139 1.6126 1.6126 IR Inten -- 529.1598 38.0474 38.0464 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.57 0.70 0.33 0.00 -0.19 -0.17 0.00 2 1 0.00 0.00 0.57 -0.01 0.60 0.00 0.08 0.54 0.00 3 1 0.00 0.00 0.57 0.11 -0.15 0.00 -0.67 0.42 0.00 4 7 0.00 0.00 -0.12 -0.06 -0.06 0.00 0.06 -0.06 0.00 4 5 6 A' A' A' Frequencies -- 3644.8331 3859.6680 3859.7030 Red. masses -- 1.0078 1.1042 1.1042 Frc consts -- 7.8884 9.6913 9.6915 IR Inten -- 0.0000 31.6583 31.6625 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 0.51 0.00 -0.05 0.07 0.00 -0.37 0.72 0.00 2 1 0.58 -0.03 0.00 0.66 -0.04 0.00 -0.48 0.01 0.00 3 1 -0.31 -0.48 0.00 0.40 0.63 0.00 0.19 0.27 0.00 4 7 0.00 0.00 0.00 -0.07 -0.05 0.00 0.05 -0.07 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.39084 5.39093 10.78178 X -0.64474 0.76440 0.00000 Y 0.76440 0.64474 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 16.06684 16.06657 8.03335 Rotational constants (GHZ): 334.77893 334.77334 167.38807 1 imaginary frequencies ignored. Zero-point vibrational energy 86907.0 (Joules/Mol) 20.77127 (Kcal/Mol) Vibrational temperatures: 2277.22 2277.24 5244.10 5553.19 5553.24 (Kelvin) Zero-point correction= 0.033101 (Hartree/Particle) Thermal correction to Energy= 0.035941 Thermal correction to Enthalpy= 0.036885 Thermal correction to Gibbs Free Energy= 0.014092 Sum of electronic and zero-point Energies= -56.515300 Sum of electronic and thermal Energies= -56.512461 Sum of electronic and thermal Enthalpies= -56.511517 Sum of electronic and thermal Free Energies= -56.534309 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 22.553 6.073 47.971 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.513 Vibrational 20.776 0.112 0.017 Q Log10(Q) Ln(Q) Total Bot 0.329600D-06 -6.482012 -14.925385 Total V=0 0.553880D+09 8.743416 20.132459 Vib (Bot) 0.595649D-15 -15.225010 -35.056880 Vib (V=0) 0.100096D+01 0.000419 0.000964 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.200379D+03 2.301852 5.300210 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000018553 -0.000034841 0.000000000 2 1 -0.000041245 0.000003880 0.000000000 3 1 0.000022600 0.000036681 0.000000000 4 7 0.000000091 -0.000005719 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041245 RMS 0.000020743 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 0.15147 Y1 -0.18349 0.41898 Z1 0.00000 0.00000 -0.00755 X2 -0.00575 -0.00665 0.00000 0.51101 Y2 0.03065 0.00489 0.00000 -0.02410 0.05944 Z2 0.00000 0.00000 -0.00756 0.00000 0.00000 X3 0.01263 0.01726 0.00000 -0.00816 -0.02926 Y3 -0.02004 -0.01348 0.00000 0.00804 0.00731 Z3 0.00000 0.00000 -0.00756 0.00000 0.00000 X4 -0.15835 0.17288 0.00000 -0.49709 0.02270 Y4 0.17288 -0.41039 0.00000 0.02270 -0.07164 Z4 0.00000 0.00000 0.02268 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 -0.00754 X3 0.00000 0.19319 Y3 0.00000 0.20758 0.37725 Z3 -0.00756 0.00000 0.00000 -0.00754 X4 0.00000 -0.19766 -0.19557 0.00000 0.85309 Y4 0.00000 -0.19557 -0.37107 0.00000 -0.00001 Z4 0.02267 0.00000 0.00000 0.02267 0.00000 Y4 Z4 Y4 0.85310 Z4 0.00000 -0.06802 ITU= 0 Eigenvalues --- -0.07227 0.13004 0.13004 0.50668 1.09430 Eigenvalues --- 1.09433 Eigenvalue 1 is -7.23D-02 should be greater than 0.000000 Eigenvector: Z4 Z1 Z2 Z3 Y2 1 0.54772 -0.48305 -0.48305 -0.48304 0.00000 X1 Y4 X3 Y3 X2 1 0.00000 0.00000 0.00000 0.00000 0.00000 Angle between quadratic step and forces= 6.31 degrees. ClnCor: largest displacement from symmetrization is 7.08D-20 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.42D-15 for atom 3. TrRot= 0.000000 -0.000003 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 -0.85599 0.00002 0.00000 0.00004 0.00004 -0.85594 Y1 1.68324 -0.00003 0.00000 -0.00007 -0.00007 1.68317 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.88572 -0.00004 0.00000 -0.00008 -0.00008 1.88564 Y2 -0.10034 0.00000 0.00000 0.00002 0.00002 -0.10033 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -1.02974 0.00002 0.00000 0.00004 0.00004 -1.02970 Y3 -1.58293 0.00004 0.00000 0.00007 0.00007 -1.58286 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-5.086439D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RB3LYP|6-31G(d,p)|H3N1|MWT12|02-Ma r-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine scf=conver=9||NH3 B3LYP 6-31Gdp Frequency||0,1|H,-0.452968,0.890 734,0.|H,0.997882,-0.053098,0.|H,-0.544914,-0.83765,0.|N,0.,0.000002,0 .||Version=EM64W-G09RevD.01|State=1-A'|HF=-56.5484015|RMSD=2.828e-010| RMSF=2.074e-005|ZeroPoint=0.0331011|Thermal=0.0359406|Dipole=0.,-0.000 0056,0.|DipoleDeriv=0.1470271,0.0094218,0.,0.0094207,0.1332904,0.,0.,0 .,0.3872582,0.1285593,0.0012363,0.,0.0012381,0.1517514,0.,0.,0.,0.3872 553,0.1448802,-0.0106628,0.,-0.0106644,0.135426,0.,0.,0.,0.3872544,-0. 4204667,0.0000047,0.,0.0000057,-0.4204678,0.,0.,0.,-1.1617679|Polar=8. 9689652,-0.000003,8.9689745,0.,0.,4.164979|PG=CS [SG(H3N1)]|NImag=1||0 .15146822,-0.18349346,0.41898452,0.,0.,-0.00754695,-0.00574929,-0.0066 4543,0.,0.51100500,0.03065189,0.00489350,0.,-0.02409622,0.05943779,0., 0.,-0.00756427,0.,0.,-0.00754449,0.01262774,0.01725552,0.,-0.00816354, -0.02925962,0.,0.19319096,-0.02004205,-0.01348431,0.,0.00803822,0.0073 0611,0.,0.20757801,0.37725038,0.,0.,-0.00756446,0.,0.,-0.00756359,0.,0 .,-0.00754218,-0.15834667,0.17288337,0.,-0.49709217,0.02270395,0.,-0.1 9765517,-0.19557418,0.,0.85309402,0.17288362,-0.41039371,0.,0.02270342 ,-0.07163740,0.,-0.19557391,-0.37107219,0.,-0.00001313,0.85310330,0.,0 .,0.02267568,0.,0.,0.02267235,0.,0.,0.02267022,0.,0.,-0.06801825||-0.0 0001855,0.00003484,0.,0.00004124,-0.00000388,0.,-0.00002260,-0.0000366 8,0.,-0.00000009,0.00000572,0.|||@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 02 17:11:12 2015.