Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5372. 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: EM64W-G09RevD.01 13-Apr-2013 14-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\pah111\3rdyearcomplab\chk.chk Default route: MaxDisk=10GB ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- S2N2 freq attempt 1 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.35063 -0.73904 0.47779 N 1.94955 -0.47623 0.08603 N -0.00321 0.85285 0.13039 S 1.59611 1.1151 -0.26277 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 16 0 0.350627 -0.739035 0.477793 2 7 0 1.949546 -0.476233 0.086025 3 7 0 -0.003206 0.852846 0.130385 4 16 0 1.596114 1.115099 -0.262771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 N 1.667060 0.000000 3 N 1.667326 2.362554 0.000000 4 S 2.353186 1.667006 1.667685 0.000000 Symmetry turned off by external request. Stoichiometry N2S2 Framework group C1[X(N2S2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 12.9318417 5.7090485 3.9605685 Standard basis: 6-31G(d,p) (6D, 7F) 68 basis functions, 160 primitive gaussians, 68 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7351890816 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 off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.16D-02 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3675799. 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) = -905.765298622 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 68 NOA= 23 NOB= 23 NVA= 45 NVB= 45 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=3642477. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 6.90D-15 6.67D-09 XBig12= 8.79D+01 6.53D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 6.90D-15 6.67D-09 XBig12= 4.94D+01 3.22D+00. 12 vectors produced by pass 2 Test12= 6.90D-15 6.67D-09 XBig12= 1.35D+00 6.04D-01. 12 vectors produced by pass 3 Test12= 6.90D-15 6.67D-09 XBig12= 4.64D-02 7.92D-02. 12 vectors produced by pass 4 Test12= 6.90D-15 6.67D-09 XBig12= 8.67D-05 4.53D-03. 12 vectors produced by pass 5 Test12= 6.90D-15 6.67D-09 XBig12= 2.94D-07 1.96D-04. 10 vectors produced by pass 6 Test12= 6.90D-15 6.67D-09 XBig12= 9.36D-10 1.28D-05. 3 vectors produced by pass 7 Test12= 6.90D-15 6.67D-09 XBig12= 8.78D-13 2.90D-07. 1 vectors produced by pass 8 Test12= 6.90D-15 6.67D-09 XBig12= 5.57D-16 6.79D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 37.99 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. ********************************************************************** Alpha occ. eigenvalues -- -88.99116 -88.99114 -14.38996 -14.38994 -8.04720 Alpha occ. eigenvalues -- -8.04718 -6.01201 -6.01198 -6.00791 -6.00786 Alpha occ. eigenvalues -- -6.00381 -6.00378 -1.05101 -0.84181 -0.76723 Alpha occ. eigenvalues -- -0.53974 -0.51337 -0.45886 -0.43942 -0.34979 Alpha occ. eigenvalues -- -0.29761 -0.29470 -0.28097 Alpha virt. eigenvalues -- -0.09016 -0.08649 0.02890 0.04787 0.06985 Alpha virt. eigenvalues -- 0.24399 0.29356 0.30917 0.31912 0.34558 Alpha virt. eigenvalues -- 0.34684 0.36779 0.37345 0.53078 0.60451 Alpha virt. eigenvalues -- 0.62601 0.63825 0.69390 0.71728 0.73526 Alpha virt. eigenvalues -- 0.74553 0.84666 0.85508 0.87776 0.93663 Alpha virt. eigenvalues -- 0.96503 0.96901 1.02785 1.03108 1.10691 Alpha virt. eigenvalues -- 1.32627 1.77098 1.77899 1.80292 1.81092 Alpha virt. eigenvalues -- 1.90423 1.98414 2.18577 2.28951 2.29107 Alpha virt. eigenvalues -- 2.46565 3.57253 3.65329 3.91138 3.98045 Condensed to atoms (all electrons): 1 2 3 4 1 S 15.079967 0.248847 0.248584 -0.156353 2 N 0.248847 7.173056 -0.091796 0.248717 3 N 0.248584 -0.091796 7.173525 0.248631 4 S -0.156353 0.248717 0.248631 15.080193 Mulliken charges: 1 1 S 0.578955 2 N -0.578824 3 N -0.578943 4 S 0.578812 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.578955 2 N -0.578824 3 N -0.578943 4 S 0.578812 APT charges: 1 1 S 0.193652 2 N -0.193630 3 N -0.193484 4 S 0.193462 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.193652 2 N -0.193630 3 N -0.193484 4 S 0.193462 Electronic spatial extent (au): = 471.8384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0014 Z= -0.0021 Tot= 0.0026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0922 YY= -34.6254 ZZ= -35.6122 XY= 4.3248 XZ= -0.7381 YZ= -1.2619 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9823 YY= 1.4845 ZZ= 0.4977 XY= 4.3248 XZ= -0.7381 YZ= -1.2619 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -111.2255 YYY= -19.5441 ZZZ= -11.5109 XYY= -32.0736 XXY= 1.2498 XXZ= -5.5411 XZZ= -34.8180 YZZ= -6.9708 YYZ= -4.2093 XYZ= -0.9008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -377.5645 YYYY= -191.6317 ZZZZ= -63.0108 XXXY= -17.2901 XXXZ= -0.3533 YYYX= -36.9493 YYYZ= 18.1099 ZZZX= 6.6555 ZZZY= 22.7900 XXYY= -95.4025 XXZZ= -71.4261 YYZZ= -44.3216 XXYZ= 5.5711 YYXZ= 2.2955 ZZXY= -13.0563 N-N= 2.107351890816D+02 E-N=-2.568355484785D+03 KE= 9.022624648030D+02 Exact polarizability: 41.668 5.536 46.385 -5.247 -7.301 25.922 Approx polarizability: 101.878 -0.685 102.167 -13.143 -17.314 43.190 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -21.3656 -14.0792 -1.9616 0.0024 0.0043 0.0051 Low frequencies --- 454.7267 633.0584 653.2658 Diagonal vibrational polarizability: 1.0875227 0.7666623 2.7997136 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 -- 454.7266 633.0584 653.2658 Red. masses -- 16.8952 30.6340 16.8953 Frc consts -- 2.0583 7.2334 4.2481 IR Inten -- 23.6735 0.0001 3.9533 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.07 0.27 0.36 0.54 -0.21 -0.15 -0.23 0.09 2 7 -0.12 -0.16 -0.61 0.16 -0.11 0.00 0.34 0.51 -0.20 3 7 -0.12 -0.16 -0.61 -0.16 0.11 0.00 0.34 0.51 -0.20 4 16 0.05 0.07 0.27 -0.36 -0.54 0.21 -0.15 -0.22 0.09 4 5 6 A A A Frequencies -- 761.3275 924.4529 929.6478 Red. masses -- 16.8952 14.2763 16.9142 Frc consts -- 5.7697 7.1885 8.6127 IR Inten -- 28.5070 0.0003 0.0001 Atom AN X Y Z X Y Z X Y Z 1 16 0.23 -0.16 -0.01 -0.05 -0.07 0.03 0.24 -0.16 -0.01 2 7 -0.53 0.36 0.01 0.58 -0.39 -0.01 -0.34 -0.51 0.20 3 7 -0.54 0.36 0.01 -0.58 0.39 0.01 0.34 0.51 -0.20 4 16 0.23 -0.16 0.00 0.05 0.07 -0.03 -0.23 0.16 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 16 and mass 31.97207 Molecular mass: 91.95029 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 139.55794 316.11944 455.67731 X 0.52936 0.82643 0.19184 Y 0.78787 -0.56274 0.25018 Z -0.31471 -0.01871 0.94900 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.62063 0.27399 0.19008 Rotational constants (GHZ): 12.93184 5.70905 3.96057 Zero-point vibrational energy 26057.5 (Joules/Mol) 6.22790 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 654.25 910.83 939.90 1095.38 1330.08 (Kelvin) 1337.55 Zero-point correction= 0.009925 (Hartree/Particle) Thermal correction to Energy= 0.013481 Thermal correction to Enthalpy= 0.014425 Thermal correction to Gibbs Free Energy= -0.016942 Sum of electronic and zero-point Energies= -905.755374 Sum of electronic and thermal Energies= -905.751818 Sum of electronic and thermal Enthalpies= -905.750874 Sum of electronic and thermal Free Energies= -905.782240 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.459 10.841 66.016 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.468 Rotational 0.889 2.981 24.512 Vibrational 6.682 4.879 2.036 Vibration 1 0.813 1.350 0.782 Q Log10(Q) Ln(Q) Total Bot 0.620241D+08 7.792560 17.943033 Total V=0 0.227844D+13 12.357637 28.454510 Vib (Bot) 0.352612D-04 -4.452703 -10.252727 Vib (Bot) 1 0.375672D+00 -0.425192 -0.979040 Vib (V=0) 0.129531D+01 0.112374 0.258750 Vib (V=0) 1 0.112540D+01 0.051308 0.118141 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.346565D+08 7.539785 17.360996 Rotational 0.507549D+05 4.705478 10.834763 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000244100 -0.000247481 0.000242368 2 7 -0.000024122 -0.000103541 -0.000099700 3 7 0.000242276 -0.000046416 -0.000113772 4 16 0.000025947 0.000397438 -0.000028897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397438 RMS 0.000190192 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 0.27661 Y1 0.01570 0.29165 Z1 -0.05231 -0.07018 0.06701 X2 -0.18085 0.04087 0.01808 0.29318 Y2 -0.07922 0.00028 0.00586 -0.05208 0.25415 Z2 0.04973 -0.01839 -0.04332 -0.03772 -0.04660 X3 -0.01237 -0.01089 -0.00242 -0.10003 0.02210 Y3 0.10919 -0.17002 0.01281 0.02206 -0.08402 Z3 -0.03403 0.03712 -0.04099 0.02210 0.02776 X4 -0.08339 -0.04567 0.03666 -0.01231 0.10921 Y4 -0.04567 -0.12192 0.05151 -0.01084 -0.17042 Z4 0.03661 0.05144 0.01729 -0.00245 0.01297 Z2 X3 Y3 Z3 X4 Z2 0.05790 X3 0.02213 0.29250 Y3 0.02774 -0.05223 0.25380 Z3 0.02639 -0.03763 -0.04639 0.05791 X4 -0.03413 -0.18010 -0.07902 0.04957 0.27581 Y4 0.03724 0.04103 0.00024 -0.01850 0.01548 Z4 -0.04098 0.01793 0.00584 -0.04332 -0.05210 Y4 Z4 Y4 0.29209 Z4 -0.07025 0.06701 ITU= 0 Eigenvalues --- 0.14633 0.30200 0.40197 0.41017 0.54631 Eigenvalues --- 0.61242 Angle between quadratic step and forces= 28.33 degrees. Linear search not attempted -- first point. TrRot= -0.000035 0.000031 0.000139 0.000006 0.000003 0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.66259 -0.00024 0.00000 -0.00047 -0.00049 0.66210 Y1 -1.39657 -0.00025 0.00000 -0.00046 -0.00042 -1.39700 Z1 0.90290 0.00024 0.00000 0.00076 0.00090 0.90380 X2 3.68411 -0.00002 0.00000 -0.00013 -0.00015 3.68396 Y2 -0.89995 -0.00010 0.00000 -0.00025 -0.00018 -0.90013 Z2 0.16256 -0.00010 0.00000 -0.00073 -0.00061 0.16196 X3 -0.00606 0.00024 0.00000 0.00058 0.00053 -0.00553 Y3 1.61165 -0.00005 0.00000 -0.00037 -0.00034 1.61131 Z3 0.24639 -0.00011 0.00000 -0.00085 -0.00071 0.24569 X4 3.01622 0.00003 0.00000 0.00017 0.00011 3.01633 Y4 2.10723 0.00040 0.00000 0.00088 0.00094 2.10817 Z4 -0.49657 -0.00003 0.00000 0.00028 0.00041 -0.49615 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000190 0.000300 YES Maximum Displacement 0.000942 0.001800 YES RMS Displacement 0.000549 0.001200 YES Predicted change in Energy=-5.564235D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP50|Freq|RB3LYP|6-31G(d,p)|N2S2|PAH111|14 -Oct-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity||S2N2 fr eq attempt 1||0,1|S,0.350627,-0.739035,0.477793|N,1.949546,-0.476233,0 .086025|N,-0.003206,0.852846,0.130385|S,1.596114,1.115099,-0.262771||V ersion=EM64W-G09RevD.01|HF=-905.7652986|RMSD=8.027e-009|RMSF=1.902e-00 4|ZeroPoint=0.0099248|Thermal=0.0134805|Dipole=0.0001905,-0.0005366,-0 .0008405|DipoleDeriv=0.2314276,-0.2175957,0.0801188,-0.2172701,0.05350 81,0.1204224,0.0799318,0.1203729,0.2960189,-0.2312902,0.2177205,-0.079 8993,0.2177712,-0.0537537,-0.1206841,-0.0802563,-0.1205433,-0.2958457, -0.2309378,0.217152,-0.080415,0.2174445,-0.0536375,-0.1202519,-0.08021 07,-0.1204869,-0.2958761,0.2308004,-0.2172769,0.0801956,-0.2179456,0.0 538831,0.1205136,0.0805351,0.1206572,0.2957029|Polar=41.6679213,5.5362 094,46.3845747,-5.2468352,-7.301296,25.9217376|PG=C01 [X(N2S2)]|NImag= 0||0.27660992,0.01569735,0.29164919,-0.05231058,-0.07017589,0.06701388 ,-0.18084803,0.04086593,0.01807504,0.29318486,-0.07922271,0.00028417,0 .00586306,-0.05208149,0.25415467,0.04973105,-0.01838616,-0.04331691,-0 .03772475,-0.04659551,0.05790410,-0.01236887,-0.01089306,-0.00242348,- 0.10002677,0.02209500,0.02212592,0.29249945,0.10919070,-0.17001761,0.0 1280710,0.02205700,-0.08402286,0.02774038,-0.05222830,0.25380286,-0.03 403212,0.03712343,-0.04098575,0.02209539,0.02775991,0.02639332,-0.0376 3287,-0.04638695,0.05791291,-0.08339303,-0.04567022,0.03665901,-0.0123 1006,0.10920920,-0.03413222,-0.18010382,-0.07901941,0.04956961,0.27580 691,-0.04566534,-0.12191575,0.05150573,-0.01084144,-0.17041598,0.03724 129,0.04102636,0.00023761,-0.01849638,0.01548043,0.29209413,0.03661165 ,0.05143862,0.01728878,-0.00244568,0.01297254,-0.04098051,0.01793043,0 .00583948,-0.04332048,-0.05209640,-0.07025064,0.06701221||0.00024410,0 .00024748,-0.00024237,0.00002412,0.00010354,0.00009970,-0.00024228,0.0 0004642,0.00011377,-0.00002595,-0.00039744,0.00002890|||@ SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 15:29:40 2013.