Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/82957/Gau-26809.inp" -scrdir="/home/scan-user-1/run/82957/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26810. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 16-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5745292.cx1b/rwf ------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=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 frequency ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.11923 H 0.81162 -0.46859 0.2782 H -0.81162 -0.46859 0.2782 H 0. 0.93718 0.2782 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 -0.119227 2 1 0 0.811623 -0.468591 0.278195 3 1 0 -0.811623 -0.468591 0.278195 4 1 0 0.000000 0.937181 0.278195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017965 0.000000 3 H 1.017965 1.623245 0.000000 4 H 1.017965 1.623245 1.623245 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 7 0 0.000000 0.000000 0.119227 2 1 0 0.000000 0.937181 -0.278195 3 1 0 -0.811623 -0.468591 -0.278195 4 1 0 0.811623 -0.468591 -0.278195 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7373101 293.7373101 190.3109641 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 11.8946038367 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=993845. 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) = -56.5577687304 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -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= 3.59D-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 2.10D-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 8.57 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 (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 -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25317 Alpha virt. eigenvalues -- 0.07986 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88553 1.13371 Alpha virt. eigenvalues -- 1.41879 1.41879 1.83053 2.09377 2.24221 Alpha virt. eigenvalues -- 2.24221 2.34643 2.34643 2.79255 2.95071 Alpha virt. eigenvalues -- 2.95071 3.19856 3.42896 3.42896 3.90462 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703098 0.337980 0.337980 0.337980 2 H 0.337980 0.487746 -0.032369 -0.032369 3 H 0.337980 -0.032369 0.487746 -0.032369 4 H 0.337980 -0.032369 -0.032369 0.487746 Mulliken charges: 1 1 N -0.717037 2 H 0.239012 3 H 0.239012 4 H 0.239012 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391106 2 H 0.130369 3 H 0.130369 4 H 0.130369 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8464 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1590 YY= -6.1590 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= -1.7090 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= -9.7160 YYYY= -9.7160 ZZZZ= -9.7129 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2735 YYZZ= -3.2735 XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189460383668D+01 E-N=-1.556687627567D+02 KE= 5.604587256346D+01 Symmetry A' KE= 5.342563290410D+01 Symmetry A" KE= 2.620239659355D+00 Exact polarizability: 9.826 0.000 9.826 0.000 0.000 6.067 Approx polarizability: 11.922 0.000 11.922 0.000 0.000 7.116 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 --- -7.2856 -7.2001 -7.1997 -0.0020 0.0018 0.0124 Low frequencies --- 1089.2799 1693.9186 1693.9186 Diagonal vibrational polarizability: 0.1277308 0.1277313 3.3013058 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 -- 1089.2799 1693.9186 1693.9186 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8249 1.7995 1.7995 IR Inten -- 145.4517 13.5591 13.5592 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 A1 E E Frequencies -- 3461.4265 3589.9895 3589.9895 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2515 8.2643 8.2643 IR Inten -- 1.0586 0.2692 0.2692 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 -- 6.14407 6.14407 9.48312 X -0.38910 0.92119 0.00000 Y 0.92119 0.38910 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09715 14.09715 9.13347 Rotational constants (GHZ): 293.73731 293.73731 190.31096 Zero-point vibrational energy 90428.8 (Joules/Mol) 21.61301 (Kcal/Mol) Vibrational temperatures: 1567.23 2437.17 2437.17 4980.21 5165.19 (Kelvin) 5165.19 Zero-point correction= 0.034443 (Hartree/Particle) Thermal correction to Energy= 0.037305 Thermal correction to Enthalpy= 0.038250 Thermal correction to Gibbs Free Energy= 0.016404 Sum of electronic and zero-point Energies= -56.523326 Sum of electronic and thermal Energies= -56.520463 Sum of electronic and thermal Enthalpies= -56.519519 Sum of electronic and thermal Free Energies= -56.541365 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.410 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 0.285028D-07 -7.545113 -17.373265 Total V=0 0.198297D+09 8.297317 19.105278 Vib (Bot) 0.144572D-15 -15.839915 -36.472751 Vib (V=0) 0.100581D+01 0.002515 0.005791 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713931D+02 1.853657 4.268202 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000006790 2 1 0.000001219 -0.000000704 0.000002263 3 1 -0.000001219 -0.000000704 0.000002263 4 1 0.000000000 0.000001407 0.000002263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006790 RMS 0.000002370 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 0.63164 Y1 0.00000 0.63164 Z1 0.00000 0.00000 0.22810 X2 -0.28563 0.13004 -0.10301 0.31243 Y2 0.13004 -0.13547 0.05947 -0.14584 0.14403 Z2 -0.15464 0.08928 -0.07603 0.12265 -0.07081 X3 -0.28563 -0.13004 0.10301 -0.02708 -0.01858 Y3 -0.13004 -0.13547 0.05947 0.01858 0.00940 Z3 0.15464 0.08928 -0.07603 -0.01721 -0.00714 X4 -0.06039 0.00000 0.00000 0.00028 0.03438 Y4 0.00000 -0.36071 -0.11895 -0.00278 -0.01796 Z4 0.00000 -0.17857 -0.07603 -0.00243 0.01847 Z2 X3 Y3 Z3 X4 Z2 0.07583 X3 0.01721 0.31243 Y3 -0.00714 0.14584 0.14403 Z3 0.00010 -0.12265 -0.07081 0.07583 X4 0.01479 0.00028 -0.03438 -0.01479 0.05982 Y4 -0.01134 0.00278 -0.01796 -0.01134 0.00000 Z4 0.00010 0.00243 0.01847 0.00010 0.00000 Y4 Z4 Y4 0.39663 Z4 0.14162 0.07583 ITU= 0 Eigenvalues --- 0.09779 0.13741 0.13741 0.55433 0.86392 Eigenvalues --- 0.86392 Angle between quadratic step and forces= 46.30 degrees. ClnCor: largest displacement from symmetrization is 3.96D-12 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. TrRot= 0.000000 0.000000 -0.000010 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 -0.22531 -0.00001 0.00000 -0.00002 -0.00003 -0.22534 X2 1.53374 0.00000 0.00000 -0.00001 -0.00001 1.53374 Y2 -0.88551 0.00000 0.00000 0.00000 0.00000 -0.88550 Z2 0.52571 0.00000 0.00000 0.00002 0.00001 0.52572 X3 -1.53374 0.00000 0.00000 0.00001 0.00001 -1.53374 Y3 -0.88551 0.00000 0.00000 0.00000 0.00000 -0.88550 Z3 0.52571 0.00000 0.00000 0.00002 0.00001 0.52572 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 1.77102 0.00000 0.00000 -0.00001 -0.00001 1.77101 Z4 0.52571 0.00000 0.00000 0.00002 0.00001 0.52572 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-1.315803D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-10-3\Freq\RB3LYP\6-31G(d,p)\H3N1\SCAN-USER-1\16-Nov-20 13\0\\# freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine\\NH3 fre quency\\0,1\N,0.,0.,-0.11922663\H,0.8116225896,-0.4685905206,0.2781954 7\H,-0.8116225896,-0.4685905206,0.27819547\H,0.,0.9371810412,0.2781954 7\\Version=ES64L-G09RevD.01\State=1-A1\HF=-56.5577687\RMSD=9.346e-09\R MSF=2.370e-06\ZeroPoint=0.0344425\Thermal=0.0373055\Dipole=0.,0.,0.726 4313\DipoleDeriv=-0.3088939,0.0000005,-0.0000008,0.0000005,-0.3088932, 0.0000005,-0.0000012,0.0000007,-0.5555297,0.0737822,0.0505458,-0.08120 76,0.0505458,0.1321475,0.0468852,-0.1611885,0.0930622,0.1851765,0.0737 818,-0.050546,0.081208,-0.0505462,0.1321474,0.0468855,0.161189,0.09306 24,0.1851765,0.1613302,0.,0.,0.,0.044599,-0.0937709,0.0000001,-0.18612 5,0.1851765\Polar=9.8261318,0.0000021,9.8261342,-0.0000045,0.0000026,6 .0673001\PG=C03V [C3(N1),3SGV(H1)]\NImag=0\\0.63163721,-0.00000005,0.6 3163715,0.00000006,-0.00000003,0.22809797,-0.28562603,0.13004279,-0.10 301238,0.31242931,0.13004279,-0.13546556,0.05947423,-0.14584121,0.1440 2639,-0.15464475,0.08928419,-0.07603268,0.12264887,-0.07081136,0.07582 507,-0.28562595,-0.13004278,0.10301237,-0.02708348,-0.01858090,0.01721 078,0.31242931,-0.13004273,-0.13546554,0.05947424,0.01858090,0.0094014 3,-0.00713571,0.14584121,0.14402639,0.15464473,0.08928418,-0.07603266, -0.01721078,-0.00713571,0.00010380,-0.12264887,-0.07081136,0.07582507, -0.06038531,0.00000001,-0.00000002,0.00028020,0.03437933,0.01478510,0. 00028020,-0.03437933,-0.01478510,0.05982492,-0.00000004,-0.36070617,-0 .11894845,-0.00278247,-0.01796225,-0.01133712,0.00278247,-0.01796225,- 0.01133712,0.,0.39663077,0.,-0.17856835,-0.07603266,-0.00242568,0.0184 7283,0.00010380,0.00242568,0.01847283,0.00010380,0.,0.14162272,0.07582 507\\0.,0.,0.00000679,-0.00000122,0.00000070,-0.00000226,0.00000122,0. 00000070,-0.00000226,0.,-0.00000141,-0.00000226\\\@ My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 0 minutes 22.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 16 09:38:24 2013.