Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5560. 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 05-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Day 3\ACC_NH3_NBO.c 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 opt acc212 c3v ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0.93676 -0.279 H 0.81126 -0.46838 -0.279 H -0.81126 -0.46838 -0.279 N 0. 0. 0.11957 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 0.000000 0.936760 -0.279000 2 1 0 0.811258 -0.468380 -0.279000 3 1 0 -0.811258 -0.468380 -0.279000 4 7 0 0.000000 0.000000 0.119572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.622516 0.000000 3 H 1.622516 1.622516 0.000000 4 N 1.018027 1.018027 1.018027 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.936760 -0.279000 2 1 0 0.811258 -0.468380 -0.279000 3 1 0 -0.811258 -0.468380 -0.279000 4 7 0 0.000000 0.000000 0.119572 --------------------------------------------------------------------- Rotational constants (GHZ): 293.5524897 293.5524897 190.4820789 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 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 11.8943781703 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= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -56.5577684305 A.U. after 10 cycles NFock= 10 Conv=0.78D-09 -V/T= 2.0091 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=970448. 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= 4.73D+00 1.32D+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= 3.61D-01 3.01D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.24D-03 2.00D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.39D-06 7.56D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.19D-09 1.27D-05. 3 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.61D-13 2.14D-07. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 48 with 9 vectors. Isotropic polarizability for W= 0.000000 8.58 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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30577 -0.84481 -0.45021 -0.45021 -0.25340 Alpha virt. eigenvalues -- 0.07980 0.16917 0.16917 0.67835 0.67835 Alpha virt. eigenvalues -- 0.71432 0.87548 0.87548 0.88600 1.13433 Alpha virt. eigenvalues -- 1.41853 1.41853 1.82935 2.09423 2.24306 Alpha virt. eigenvalues -- 2.24306 2.34525 2.34525 2.79421 2.94994 Alpha virt. eigenvalues -- 2.94994 3.19796 3.42931 3.42931 3.90411 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.488069 -0.032393 -0.032393 0.337812 2 H -0.032393 0.488069 -0.032393 0.337812 3 H -0.032393 -0.032393 0.488069 0.337812 4 N 0.337812 0.337812 0.337812 6.703283 Mulliken charges: 1 1 H 0.238906 2 H 0.238906 3 H 0.238906 4 N -0.716718 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N 0.000000 APT charges: 1 1 H 0.129996 2 H 0.129995 3 H 0.129995 4 N -0.389986 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 4 N 0.000000 Electronic spatial extent (au): = 26.2390 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8500 Tot= 1.8500 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1627 YY= -6.1627 ZZ= -8.7198 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8523 YY= 0.8523 ZZ= -1.7047 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7668 ZZZ= -1.6173 XYY= 0.0000 XXY= -0.7668 XXZ= -0.8507 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8507 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7198 YYYY= -9.7198 ZZZZ= -9.7191 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3118 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2399 XXZZ= -3.2736 YYZZ= -3.2736 XXYZ= 0.3118 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189437817026D+01 E-N=-1.556680693858D+02 KE= 5.604616392242D+01 Symmetry A' KE= 5.342583894012D+01 Symmetry A" KE= 2.620324982303D+00 Exact polarizability: 9.828 0.000 9.828 0.000 0.000 6.080 Approx polarizability: 11.925 0.000 11.925 0.000 0.000 7.135 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 --- -32.3780 -11.5154 -11.5152 -0.0011 0.0007 0.0026 Low frequencies --- 1092.7479 1694.1645 1694.1645 Diagonal vibrational polarizability: 0.1269506 0.1269511 3.2570042 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 A1 E E Frequencies -- 1092.7479 1694.1644 1694.1644 Red. masses -- 1.1798 1.0643 1.0643 Frc consts -- 0.8301 1.7998 1.7998 IR Inten -- 144.4104 13.4735 13.4736 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.21 0.53 0.76 0.00 0.00 0.00 -0.15 -0.26 2 1 0.18 -0.11 0.53 0.08 0.39 -0.23 0.39 0.53 0.13 3 1 -0.18 -0.11 0.53 0.08 -0.39 0.23 -0.39 0.53 0.13 4 7 0.00 0.00 -0.12 -0.07 0.00 0.00 0.00 -0.07 0.00 4 5 6 A1 E E Frequencies -- 3461.1073 3589.0547 3589.0548 Red. masses -- 1.0273 1.0882 1.0882 Frc consts -- 7.2509 8.2592 8.2592 IR Inten -- 1.0901 0.2974 0.2974 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.55 -0.18 -0.02 0.00 0.00 0.00 0.75 -0.31 2 1 0.47 -0.27 -0.18 0.56 -0.34 -0.27 -0.34 0.17 0.16 3 1 -0.47 -0.27 -0.18 0.56 0.34 0.27 0.34 0.17 0.15 4 7 0.00 0.00 0.04 -0.08 0.00 0.00 0.00 -0.08 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 -- 6.14793 6.14793 9.47460 X -0.40239 0.91547 0.00000 Y 0.91547 0.40239 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.08828 14.08828 9.14169 Rotational constants (GHZ): 293.55249 293.55249 190.48208 Zero-point vibrational energy 90439.4 (Joules/Mol) 21.61554 (Kcal/Mol) Vibrational temperatures: 1572.22 2437.52 2437.52 4979.76 5163.84 (Kelvin) 5163.84 Zero-point correction= 0.034447 (Hartree/Particle) Thermal correction to Energy= 0.037309 Thermal correction to Enthalpy= 0.038253 Thermal correction to Gibbs Free Energy= 0.016408 Sum of electronic and zero-point Energies= -56.523322 Sum of electronic and thermal Energies= -56.520459 Sum of electronic and thermal Enthalpies= -56.519515 Sum of electronic and thermal Free Energies= -56.541361 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.412 6.323 45.978 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.634 0.361 0.074 Q Log10(Q) Ln(Q) Total Bot 0.283839D-07 -7.546929 -17.377445 Total V=0 0.198316D+09 8.297357 19.105370 Vib (Bot) 0.143943D-15 -15.841808 -36.477112 Vib (V=0) 0.100572D+01 0.002477 0.005703 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.714060D+02 1.853735 4.268382 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000068655 0.000068696 2 1 0.000059457 -0.000034328 0.000068696 3 1 -0.000059457 -0.000034328 0.000068696 4 7 0.000000000 0.000000000 -0.000206087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206087 RMS 0.000076795 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 0.05981 Y1 0.00000 0.39621 Z1 0.00000 -0.14184 0.07618 X2 0.00025 -0.00275 0.00244 0.31211 Y2 0.03441 -0.01803 -0.01849 -0.14566 0.14391 Z2 -0.01479 0.01136 0.00014 -0.12284 0.07092 X3 0.00025 0.00275 -0.00244 -0.02716 -0.01858 Y3 -0.03441 -0.01803 -0.01849 0.01858 0.00939 Z3 0.01479 0.01136 0.00014 0.01723 0.00713 X4 -0.06032 0.00000 0.00000 -0.28520 0.12984 Y4 0.00000 -0.36016 0.17882 0.12984 -0.13528 Z4 0.00000 0.11913 -0.07645 0.10317 -0.05956 Z2 X3 Y3 Z3 X4 Z2 0.07618 X3 -0.01723 0.31211 Y3 0.00713 0.14566 0.14391 Z3 0.00014 0.12284 0.07092 0.07618 X4 0.15486 -0.28520 -0.12984 -0.15486 0.63071 Y4 -0.08941 -0.12984 -0.13528 -0.08941 0.00000 Z4 -0.07645 -0.10317 -0.05956 -0.07645 0.00000 Y4 Z4 Y4 0.63071 Z4 0.00000 0.22935 ITU= 0 Eigenvalues --- 0.09831 0.13742 0.13742 0.55484 0.86300 Eigenvalues --- 0.86300 Angle between quadratic step and forces= 24.12 degrees. ClnCor: largest displacement from symmetrization is 1.30D-10 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.48D-16 for atom 2. TrRot= 0.000000 0.000000 -0.000464 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 1.77022 0.00007 0.00000 0.00078 0.00078 1.77100 Z1 -0.52723 0.00007 0.00000 0.00099 0.00053 -0.52670 X2 1.53306 0.00006 0.00000 0.00068 0.00068 1.53374 Y2 -0.88511 -0.00003 0.00000 -0.00039 -0.00039 -0.88550 Z2 -0.52723 0.00007 0.00000 0.00099 0.00053 -0.52670 X3 -1.53306 -0.00006 0.00000 -0.00068 -0.00068 -1.53374 Y3 -0.88511 -0.00003 0.00000 -0.00039 -0.00039 -0.88550 Z3 -0.52723 0.00007 0.00000 0.00099 0.00053 -0.52670 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.22596 -0.00021 0.00000 -0.00113 -0.00159 0.22437 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.001591 0.001800 YES RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-2.994572D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RB3LYP|6-31G(d,p)|H3N1|ACC212|05-M ar-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine scf=conver=9||nh3 opt acc212 c3v||0,1|H,0.0000000214,0.93676,-0 .279|H,0.8112579466,-0.4683800185,-0.279|H,-0.8112579679,-0.4683799815 ,-0.279|N,0.,0.,0.119572||Version=EM64W-G09RevD.01|State=1-A1|HF=-56.5 577684|RMSD=7.837e-010|RMSF=7.679e-005|ZeroPoint=0.0344466|Thermal=0.0 373091|Dipole=0.,0.,-0.7278597|DipoleDeriv=0.1613603,0.,0.,0.,0.044306 8,0.0939677,0.,0.186605,0.1843197,0.0735698,0.050686,0.0813788,0.05068 58,0.1320968,-0.0469841,0.1616051,-0.0933029,0.1843197,0.0735698,-0.05 0686,-0.0813788,-0.0506858,0.1320968,-0.0469841,-0.1616051,-0.0933028, 0.1843197,-0.3084991,0.,0.,0.,-0.3085003,0.0000009,0.,0.0000013,-0.552 9592|Polar=9.8275553,0.,9.8275506,0.,0.0000052,6.0799519|PG=C03V [C3(N 1),3SGV(H1)]|NImag=0||0.05981039,0.,0.39620901,0.,-0.14184124,0.076179 77,0.00025247,-0.00275058,0.00243830,0.31210935,0.03440887,-0.01802545 ,-0.01849061,-0.14566488,0.14391006,-0.01479419,0.01135694,0.00013521, -0.12283812,0.07092062,0.07617977,0.00025247,0.00275058,-0.00243830,-0 .02716441,-0.01857972,-0.01723249,0.31210937,-0.03440887,-0.01802545,- 0.01849061,0.01857973,0.00939143,0.00713367,0.14566487,0.14391004,0.01 479419,0.01135694,0.00013521,0.01723249,0.00713367,0.00013521,0.122838 12,0.07092062,0.07617977,-0.06031532,0.,0.,-0.28519735,0.12983572,0.15 486476,-0.28519736,-0.12983571,-0.15486476,0.63070989,0.,-0.36015812,0 .17882245,0.12983567,-0.13527599,-0.08941121,-0.12983566,-0.13527597,- 0.08941121,0.,0.63071000,0.,0.11912734,-0.07645020,0.10316731,-0.05956 366,-0.07645018,-0.10316731,-0.05956365,-0.07645018,0.,-0.00000006,0.2 2935053||0.,-0.00006866,-0.00006870,-0.00005946,0.00003433,-0.00006870 ,0.00005946,0.00003433,-0.00006870,0.,0.,0.00020609|||@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN 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 Thu Mar 05 15:14:44 2015.