Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103504/Gau-11800.inp" -scrdir="/home/scan-user-1/run/103504/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11801. 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. 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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: ES64L-G09RevD.01 24-Apr-2013 12-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8437776.cx1b/rwf ---------------------------------------------------------------------- # 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 freq -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.01798 B2 1.01798 B3 1.01798 A1 105.74461 A2 105.74461 D1 111.86366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.018 calculate D2E/DX2 analytically ! ! B2 1.018 calculate D2E/DX2 analytically ! ! B3 1.018 calculate D2E/DX2 analytically ! ! A1 105.7446 calculate D2E/DX2 analytically ! ! A2 105.7446 calculate D2E/DX2 analytically ! ! D1 111.8637 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 0.000000 2 1 0 0.000000 0.000000 1.017976 3 1 0 0.979782 0.000000 -0.276228 4 1 0 -0.364870 -0.909309 -0.276228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017976 0.000000 3 H 1.017976 1.623249 0.000000 4 H 1.017976 1.623249 1.623248 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 0.119234 2 1 0 0.000000 0.937183 -0.278212 3 1 0 -0.811624 -0.468592 -0.278212 4 1 0 0.811624 -0.468592 -0.278212 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7281983 293.7281983 190.3101596 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 11.8944810456 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=992452. 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) = -56.5577687230 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 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= 4.73D+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= 3.59D-01 3.00D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.20D-03 1.99D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 7.56D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.20D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.53D-13 2.11D-07. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.57 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) (E) (E) (A) (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 -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88553 1.13372 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83050 2.09377 2.24221 Alpha virt. eigenvalues -- 2.24221 2.34639 2.34639 2.79256 2.95068 Alpha virt. eigenvalues -- 2.95068 3.19852 3.42896 3.42896 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703112 0.337973 0.337973 0.337973 2 H 0.337973 0.487754 -0.032369 -0.032369 3 H 0.337973 -0.032369 0.487754 -0.032369 4 H 0.337973 -0.032369 -0.032369 0.487754 Mulliken charges: 1 1 N -0.717030 2 H 0.239010 3 H 0.239010 4 H 0.239010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391073 2 H 0.130358 3 H 0.130358 4 H 0.130358 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8465 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1591 YY= -6.1591 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= 0.8545 ZZ= -1.7089 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= -1.6140 XYY= 0.0000 XXY= -0.7689 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7162 YYYY= -9.7162 ZZZZ= -9.7131 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2736 YYZZ= -3.2736 XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189448104558D+01 E-N=-1.556684867881D+02 KE= 5.604583062072D+01 Exact polarizability: 9.826 0.000 9.826 0.000 0.000 6.068 Approx polarizability: 11.922 0.000 11.922 0.000 0.000 7.117 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 --- -0.0137 -0.0028 -0.0005 7.0770 8.1041 8.1046 Low frequencies --- 1089.3849 1693.9369 1693.9369 Diagonal vibrational polarizability: 0.1277097 0.1277102 3.3001138 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 -- 1089.3849 1693.9369 1693.9369 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8251 1.7996 1.7996 IR Inten -- 145.4271 13.5570 13.5571 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 -0.21 -0.53 0.76 0.00 0.00 0.00 0.15 0.26 3 1 0.18 0.11 -0.53 0.08 -0.39 0.22 0.39 -0.53 -0.13 4 1 -0.18 0.11 -0.53 0.08 0.39 -0.22 -0.39 -0.53 -0.13 4 5 6 A E E Frequencies -- 3461.3046 3589.8553 3589.8553 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2510 8.2636 8.2636 IR Inten -- 1.0595 0.2699 0.2699 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.08 0.00 2 1 0.00 0.55 -0.18 0.02 0.00 0.00 0.00 -0.75 0.31 3 1 -0.47 -0.27 -0.18 -0.56 -0.34 -0.27 -0.34 -0.17 -0.15 4 1 0.47 -0.27 -0.18 -0.56 0.34 0.27 0.34 -0.17 -0.15 ------------------- - 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 -- 6.14426 6.14426 9.48316 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09671 14.09671 9.13344 Rotational constants (GHZ): 293.72820 293.72820 190.31016 Zero-point vibrational energy 90427.4 (Joules/Mol) 21.61266 (Kcal/Mol) Vibrational temperatures: 1567.38 2437.19 2437.19 4980.04 5164.99 (Kelvin) 5164.99 Zero-point correction= 0.034442 (Hartree/Particle) Thermal correction to Energy= 0.037305 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.016403 Sum of electronic and zero-point Energies= -56.523327 Sum of electronic and thermal Energies= -56.520464 Sum of electronic and thermal Enthalpies= -56.519520 Sum of electronic and thermal Free Energies= -56.541366 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.326 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.285207D-07 -7.544839 -17.372634 Total V=0 0.198303D+09 8.297330 19.105308 Vib (Bot) 0.144659D-15 -15.839655 -36.472154 Vib (V=0) 0.100580D+01 0.002514 0.005788 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713955D+02 1.853671 4.268235 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002558 -0.000003782 0.000001938 2 1 0.000000355 -0.000000544 -0.000005761 3 1 -0.000005446 -0.000000530 0.000001920 4 1 0.000002533 0.000004857 0.000001904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005761 RMS 0.000003233 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 H 1 -0.000006( 1) 3 H 1 -0.000006( 2) 2 -0.000001( 4) 4 H 1 -0.000006( 3) 2 -0.000001( 5) 3 -0.000001( 6) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000005762 RMS 0.000004115 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: B1 B2 B3 A1 A2 B1 0.44951 B2 -0.00256 0.44951 B3 -0.00256 -0.00256 0.44951 A1 0.02666 0.01816 -0.00467 0.17853 A2 0.02666 -0.00467 0.01817 0.01722 0.17853 D1 0.00546 0.02585 0.02585 -0.06100 -0.06100 D1 D1 0.11827 ITU= 0 Eigenvalues --- 0.05708 0.15953 0.24720 0.44996 0.45385 Eigenvalues --- 0.45622 Angle between quadratic step and forces= 7.92 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 1.92370 -0.00001 0.00000 -0.00001 -0.00001 1.92368 B2 1.92370 -0.00001 0.00000 -0.00001 -0.00001 1.92368 B3 1.92370 -0.00001 0.00000 -0.00001 -0.00001 1.92368 A1 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 A2 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 D1 1.95239 0.00000 0.00000 -0.00001 -0.00001 1.95238 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.131736D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.018 -DE/DX = 0.0 ! ! B2 1.018 -DE/DX = 0.0 ! ! B3 1.018 -DE/DX = 0.0 ! ! A1 105.7446 -DE/DX = 0.0 ! ! A2 105.7446 -DE/DX = 0.0 ! ! D1 111.8637 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-27-1-4\Freq\RB3LYP\6-31G(d,p)\H3N1\SCAN-USER-1\12-Dec-201 4\1\\# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9\\NH3 freq\\0,1\N\H,1,B1\H,1,B2,2,A1\H,1,B3,2,A2,3,D1,0\\ B1=1.01797608\B2=1.01797608\B3=1.01797608\A1=105.74460578\A2=105.74460 578\D1=111.86366137\\Version=ES64L-G09RevD.01\State=1-A\HF=-56.5577687 \RMSD=7.101e-10\RMSF=3.233e-06\ZeroPoint=0.034442\Thermal=0.0373049\Di pole=0.3746473,-0.5540144,0.2836285\DipoleDeriv=-0.3744597,0.0969867,- 0.0496529,0.0969867,-0.4522936,0.0734249,-0.0496527,0.0734245,-0.34646 49,0.1936532,-0.0478012,-0.0520631,-0.0478013,0.2320145,0.0769889,-0.0 003254,0.0004813,-0.0345945,-0.0314715,-0.0125075,0.0631432,0.0611296, 0.2320149,-0.0668987,0.0114055,-0.0461385,0.1905295,0.2122786,-0.03667 78,0.0385724,-0.1103148,-0.0117353,-0.0835147,0.0385724,-0.027767,0.19 05296\Polar=8.8266799,1.4783461,7.640275,-0.7568432,1.1191916,9.25342\ PG=C03 [C3(N1),X(H3)]\NImag=0\\0.52427857,0.15868626,0.39692939,-0.081 23966,0.12013419,0.57008597,-0.04535841,-0.02222434,-0.01730787,0.0482 4718,-0.02222425,-0.02752089,0.02560074,0.01712520,0.03450219,0.016090 16,-0.02378710,-0.42421884,-0.00944535,0.01396092,0.44950684,-0.396644 17,-0.02892923,0.11512147,-0.00188890,0.00339607,-0.00622856,0.4150313 6,0.01860555,-0.02752263,-0.02833683,0.00205975,-0.00304600,0.00294793 ,0.01808812,0.03450361,0.08172343,-0.01493538,-0.07293121,0.04437654,0 .00118268,-0.01264414,-0.11284596,0.01269383,0.08272124,-0.08227609,-0 .10753272,-0.01657392,-0.00099988,0.00170298,-0.00041623,-0.01649820,- 0.03875342,-0.01325403,0.09977418,-0.15506759,-0.34188595,-0.11739812, 0.00303940,-0.00393531,0.00687822,0.00744503,-0.00393497,0.00105889,0. 14458319,0.34975631,-0.01657391,-0.08141174,-0.07293597,-0.01762332,-0 .04074435,-0.01264385,0.00395299,0.01269505,0.00285413,0.03024421,0.10 946106,0.08272571\\-0.00000256,0.00000378,-0.00000194,-0.00000036,0.00 000054,0.00000576,0.00000545,0.00000053,-0.00000192,-0.00000253,-0.000 00486,-0.00000190\\\@ DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 0 minutes 16.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Fri Dec 12 14:16:49 2014.