Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10000. 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 07-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mc4717\Desktop\3rdyearlabMariaChristou\MCH_NH3_OPT_631 g_FREQ.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=2,38=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 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.1 H 0. 0.94281 -0.23333 H -0.8165 -0.4714 -0.23333 H 0.8165 -0.4714 -0.23333 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 7 0 0.000000 0.000000 0.100000 2 1 0 0.000000 0.942809 -0.233333 3 1 0 -0.816497 -0.471404 -0.233333 4 1 0 0.816497 -0.471404 -0.233333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632994 0.000000 Stoichiometry H3N Framework group C3[C3(N),X(H3)] Deg. of freedom 2 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.100000 2 1 0 0.000000 0.942809 -0.233333 3 1 0 -0.816496 -0.471404 -0.233333 4 1 0 0.816496 -0.471404 -0.233333 --------------------------------------------------------------------- Rotational constants (GHZ): 311.9521664 311.9521664 188.0457191 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 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 12.0848848529 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 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) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=992512. 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) = -56.5566412308 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0081 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 canonical form, NReq=969107. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.29D+00 1.28D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 2.34D-01 2.27D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 1.78D-03 1.29D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 1.80D-06 7.23D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.23D-09 1.07D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 2.90D-13 1.91D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.06 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) (E) (E) (A) Virtual (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.29693 -0.84375 -0.45870 -0.45870 -0.24294 Alpha virt. eigenvalues -- 0.08637 0.17688 0.17688 0.68444 0.68444 Alpha virt. eigenvalues -- 0.71649 0.87451 0.88827 0.88827 1.11418 Alpha virt. eigenvalues -- 1.43213 1.43213 1.90050 2.08379 2.22045 Alpha virt. eigenvalues -- 2.22045 2.42718 2.42718 2.72733 3.01137 Alpha virt. eigenvalues -- 3.01137 3.26987 3.44047 3.44047 3.94353 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.677946 0.351508 0.351508 0.351508 2 H 0.351508 0.468368 -0.032016 -0.032016 3 H 0.351508 -0.032016 0.468368 -0.032016 4 H 0.351508 -0.032016 -0.032016 0.468368 Mulliken charges: 1 1 N -0.732469 2 H 0.244156 3 H 0.244156 4 H 0.244156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.468423 2 H 0.156141 3 H 0.156141 4 H 0.156141 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 25.7940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6447 Tot= 1.6447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9781 YY= -5.9781 ZZ= -8.8083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9434 YY= 0.9434 ZZ= -1.8868 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8292 ZZZ= -1.4591 XYY= 0.0000 XXY= -0.8292 XXZ= -0.7682 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7682 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.3201 YYYY= -9.3201 ZZZZ= -9.3093 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2765 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1067 XXZZ= -3.2148 YYZZ= -3.2148 XXYZ= 0.2765 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.208488485292D+01 E-N=-1.560985982692D+02 KE= 5.610338385698D+01 Exact polarizability: 9.382 0.000 9.382 0.000 0.000 5.420 Approx polarizability: 11.300 0.000 11.300 0.000 0.000 6.194 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 --- -426.7387 -426.7387 -386.4731 -0.0013 -0.0007 0.0003 Low frequencies --- 789.8247 1652.9575 1652.9575 Diagonal vibrational polarizability: 0.1934290 0.1934295 9.3321585 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 E E Frequencies -- 789.8247 1652.7363 1652.7363 Red. masses -- 1.1863 1.0708 1.0708 Frc consts -- 0.4360 1.7232 1.7232 IR Inten -- 216.3265 19.3794 19.3795 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.18 -0.54 0.77 0.00 0.00 0.00 0.13 0.23 3 1 0.16 0.09 -0.54 0.10 -0.39 0.20 0.39 -0.55 -0.11 4 1 -0.16 0.09 -0.54 0.10 0.39 -0.20 -0.39 -0.55 -0.11 4 5 6 A E E Frequencies -- 3654.8937 3814.3776 3814.3776 Red. masses -- 1.0225 1.0930 1.0930 Frc consts -- 8.0473 9.3695 9.3695 IR Inten -- 0.0069 1.3529 1.3529 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.03 0.00 0.08 0.00 0.08 0.00 0.00 2 1 0.00 0.56 -0.16 0.00 -0.77 0.27 0.02 0.00 0.00 3 1 -0.48 -0.28 -0.16 -0.34 -0.18 -0.13 -0.57 -0.34 -0.23 4 1 0.48 -0.28 -0.16 0.34 -0.18 -0.13 -0.57 0.34 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.78531 5.78531 9.59735 X -0.44721 0.89443 0.00000 Y 0.89443 0.44721 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.97132 14.97132 9.02476 Rotational constants (GHZ): 311.95217 311.95217 188.04572 Zero-point vibrational energy 91986.5 (Joules/Mol) 21.98531 (Kcal/Mol) Vibrational temperatures: 1136.38 2377.92 2377.92 5258.57 5488.03 (Kelvin) 5488.03 Zero-point correction= 0.035036 (Hartree/Particle) Thermal correction to Energy= 0.037955 Thermal correction to Enthalpy= 0.038899 Thermal correction to Gibbs Free Energy= 0.017032 Sum of electronic and zero-point Energies= -56.521605 Sum of electronic and thermal Energies= -56.518686 Sum of electronic and thermal Enthalpies= -56.517742 Sum of electronic and thermal Free Energies= -56.539609 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.817 6.716 46.024 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.355 Vibrational 22.040 0.755 0.228 Q Log10(Q) Ln(Q) Total Bot 0.146542D-07 -7.834038 -18.038540 Total V=0 0.191110D+09 8.281284 19.068362 Vib (Bot) 0.784673D-16 -16.105311 -37.083850 Vib (V=0) 0.102332D+01 0.010011 0.023052 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.676282D+02 1.830128 4.214025 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000002 0.019938188 2 1 0.000000150 0.010145871 -0.006646064 3 1 -0.008786661 -0.005072806 -0.006646062 4 1 0.008786510 -0.005073067 -0.006646062 ------------------------------------------------------------------- Cartesian Forces: Max 0.019938188 RMS 0.008360911 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 0.73115 Y1 0.00000 0.73115 Z1 0.00000 0.00000 0.16285 X2 -0.05941 0.00000 0.00000 0.05580 Y2 0.00000 -0.42802 0.12408 0.00000 0.45919 Z2 0.00000 0.17979 -0.05428 0.00000 -0.14473 X3 -0.33587 -0.15961 -0.10746 0.00181 0.00433 Y3 -0.15961 -0.15157 -0.06204 -0.03446 -0.01558 Z3 -0.15571 -0.08990 -0.05428 0.01428 0.01033 X4 -0.33587 0.15961 0.10746 0.00181 -0.00433 Y4 0.15961 -0.15156 -0.06204 0.03446 -0.01558 Z4 0.15571 -0.08990 -0.05428 -0.01428 0.01033 Z2 X3 Y3 Z3 X4 Z2 0.05668 X3 -0.00180 0.35834 Y3 -0.01753 0.17467 0.15664 Z3 -0.00120 0.12534 0.07236 0.05668 X4 0.00180 -0.02428 0.01939 0.01608 0.35834 Y4 -0.01753 -0.01939 0.01051 0.00721 -0.17467 Z4 -0.00120 -0.01608 0.00721 -0.00120 -0.12534 Y4 Z4 Y4 0.15664 Z4 0.07237 0.05668 ITU= 0 Eigenvalues --- 0.05422 0.13325 0.13325 0.58607 0.99610 Eigenvalues --- 0.99610 Angle between quadratic step and forces= 57.95 degrees. ClnCor: largest displacement from symmetrization is 9.41D-09 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. TrRot= 0.000000 0.000000 0.040496 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 0.18897 0.01994 0.00000 0.09843 0.13892 0.32789 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.78165 0.01015 0.00000 -0.02747 -0.02747 1.75418 Z2 -0.44094 -0.00665 0.00000 -0.08680 -0.04631 -0.48724 X3 -1.54295 -0.00879 0.00000 0.02379 0.02379 -1.51916 Y3 -0.89083 -0.00507 0.00000 0.01374 0.01374 -0.87709 Z3 -0.44094 -0.00665 0.00000 -0.08680 -0.04631 -0.48724 X4 1.54295 0.00879 0.00000 -0.02379 -0.02379 1.51916 Y4 -0.89083 -0.00507 0.00000 0.01374 0.01374 -0.87709 Z4 -0.44094 -0.00665 0.00000 -0.08680 -0.04631 -0.48724 Item Value Threshold Converged? Maximum Force 0.019938 0.000450 NO RMS Force 0.008361 0.000300 NO Maximum Displacement 0.138922 0.001800 NO RMS Displacement 0.048302 0.001200 NO Predicted change in Energy=-1.428463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-016|Freq|RB3LYP|6-31G(d,p)|H3N1|MC4717| 07-May-2019|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||NH3 Optimisation||0,1|N,0.,0.0000001,0.1|H,0.,0.942809,-0. 233333|H,-0.8164964583,-0.47140435,-0.233333|H,0.8164964583,-0.4714043 5,-0.233333||Version=EM64W-G09RevD.01|State=1-A|HF=-56.5566412|RMSD=7. 988e-009|RMSF=8.361e-003|ZeroPoint=0.0350358|Thermal=0.0379549|Dipole= 0.,0.,-0.6470764|DipoleDeriv=-0.3483525,0.0000003,0.,-0.0000003,-0.348 353,0.0000003,0.,0.0000008,-0.7085629,0.1636599,-0.0000002,0.0000003,0 .,0.0685757,0.0819682,0.,0.1600176,0.2361873,0.0923464,-0.041173,-0.07 09869,-0.0411726,0.1398889,-0.0409839,-0.1385795,-0.080009,0.2361875,0 .0923467,0.0411729,0.0709867,0.0411729,0.1398886,-0.0409844,0.1385796, -0.0800089,0.2361875|Polar=9.3817613,0.,9.3817581,0.,0.000002,5.419645 9|PG=C03 [C3(N1),X(H3)]|NImag=0||0.73114781,0.,0.73114782,0.,0.0000000 3,0.16285048,-0.05941418,0.00000110,0.00000156,0.05579518,0.00000110,- 0.42801778,0.12407930,-0.00000112,0.45918545,0.00000180,0.17979426,-0. 05428351,-0.00000170,-0.14473107,0.05667698,-0.33586590,-0.15961054,-0 .10745664,0.00180952,0.00433143,-0.00180146,0.35833692,-0.15961059,-0. 15156600,-0.06203831,-0.03445756,-0.01558385,-0.01753155,0.17467367,0. 15664371,-0.15570730,-0.08989558,-0.05428350,0.01428218,0.01032586,-0. 00119674,0.12534164,0.07236406,0.05667698,-0.33586780,0.15960944,0.107 45508,0.00180949,-0.00433142,0.00180137,-0.02428051,0.01939448,0.01608 350,0.35833885,0.15960949,-0.15156410,-0.06204101,0.03445758,-0.015583 82,-0.01753166,-0.01939452,0.01050617,0.00720566,-0.17467255,0.1566417 8,0.15570550,-0.08989870,-0.05428350,-0.01428203,0.01032589,-0.0011967 4,-0.01608355,0.00720580,-0.00119674,-0.12533993,0.07236701,0.05667698 ||0.,0.,-0.01993819,-0.00000015,-0.01014587,0.00664606,0.00878666,0.00 507281,0.00664606,-0.00878651,0.00507307,0.00664606|||@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 07 18:18:13 2019.