Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4976. 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\SSeN2 freq attempt 1.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; ------------------- SSeN2 Freq Analysis ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.40372 -1.03086 0. N -0.8109 0.56053 0. N 1.22237 -0.8034 0. Se 0.97144 1.02089 0. 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 -0.403715 -1.030858 0.000000 2 7 0 -0.810902 0.560531 0.000000 3 7 0 1.222370 -0.803399 0.000000 4 34 0 0.971437 1.020889 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 N 1.642656 0.000000 3 N 1.641917 2.448367 0.000000 4 Se 2.469961 1.840832 1.841465 0.000000 Symmetry turned off by external request. Stoichiometry N2SSe Framework group CS[SG(N2SSe)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 12.0412321 3.3837656 2.6414725 Standard basis: 6-31G(d,p) (6D, 7F) 79 basis functions, 191 primitive gaussians, 79 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 336.1276486951 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= 79 RedAO= T EigKep= 6.56D-04 NBF= 79 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79 ExpMin= 1.17D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=6036773. 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) = -2906.95379546 A.U. after 16 cycles NFock= 16 Conv=0.95D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 79 NOA= 32 NOB= 32 NVA= 47 NVB= 47 **** Warning!!: The largest alpha MO coefficient is 0.20616027D+02 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=6017325. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.00D-14 6.67D-09 XBig12= 1.22D+02 7.09D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.00D-14 6.67D-09 XBig12= 7.01D+01 3.86D+00. 12 vectors produced by pass 2 Test12= 1.00D-14 6.67D-09 XBig12= 1.84D+00 6.66D-01. 12 vectors produced by pass 3 Test12= 1.00D-14 6.67D-09 XBig12= 6.53D-02 7.04D-02. 12 vectors produced by pass 4 Test12= 1.00D-14 6.67D-09 XBig12= 1.87D-04 6.99D-03. 12 vectors produced by pass 5 Test12= 1.00D-14 6.67D-09 XBig12= 8.28D-07 2.85D-04. 10 vectors produced by pass 6 Test12= 1.00D-14 6.67D-09 XBig12= 2.59D-09 1.17D-05. 3 vectors produced by pass 7 Test12= 1.00D-14 6.67D-09 XBig12= 6.62D-12 7.17D-07. 2 vectors produced by pass 8 Test12= 1.00D-14 6.67D-09 XBig12= 6.69D-15 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 43.88 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 -- -453.93485 -88.98997 -57.53342 -52.21790 -52.21713 Alpha occ. eigenvalues -- -52.21402 -14.38427 -14.38426 -8.04529 -7.79091 Alpha occ. eigenvalues -- -6.00980 -6.00541 -6.00304 -5.83635 -5.83250 Alpha occ. eigenvalues -- -5.82446 -2.19330 -2.19275 -2.18569 -2.18267 Alpha occ. eigenvalues -- -2.18169 -1.01385 -0.82425 -0.74009 -0.53719 Alpha occ. eigenvalues -- -0.48322 -0.43708 -0.42568 -0.33606 -0.28838 Alpha occ. eigenvalues -- -0.27701 -0.27245 Alpha virt. eigenvalues -- -0.09445 -0.09153 0.01241 0.05001 0.06840 Alpha virt. eigenvalues -- 0.21753 0.29422 0.32610 0.33416 0.34500 Alpha virt. eigenvalues -- 0.38036 0.38286 0.40125 0.42435 0.43043 Alpha virt. eigenvalues -- 0.46011 0.59478 0.63581 0.68865 0.68916 Alpha virt. eigenvalues -- 0.70335 0.79184 0.82784 0.83349 0.85026 Alpha virt. eigenvalues -- 0.89135 0.95344 1.00172 1.04366 1.12087 Alpha virt. eigenvalues -- 1.33392 1.44624 1.75830 1.76294 1.80497 Alpha virt. eigenvalues -- 1.83277 1.91964 1.97981 2.15776 2.20561 Alpha virt. eigenvalues -- 2.28010 2.43675 3.57106 3.68580 3.94630 Alpha virt. eigenvalues -- 7.87582 70.51917 Condensed to atoms (all electrons): 1 2 3 4 1 S 15.042740 0.225769 0.225626 -0.136385 2 N 0.225769 7.137069 -0.074677 0.242523 3 N 0.225626 -0.074677 7.136849 0.242849 4 Se -0.136385 0.242523 0.242849 33.231931 Mulliken charges: 1 1 S 0.642250 2 N -0.530684 3 N -0.530648 4 Se 0.419082 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.642250 2 N -0.530684 3 N -0.530648 4 Se 0.419082 APT charges: 1 1 S 0.214284 2 N -0.195739 3 N -0.195908 4 Se 0.177363 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.214284 2 N -0.195739 3 N -0.195908 4 Se 0.177363 Electronic spatial extent (au): = 480.3353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3262 Y= 0.4865 Z= 0.0000 Tot= 0.5857 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6630 YY= -38.7273 ZZ= -41.5555 XY= 5.1565 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6811 YY= 2.2546 ZZ= -0.5736 XY= 5.1565 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.4043 YYY= -8.2735 ZZZ= 0.0000 XYY= -14.1543 XXY= -0.1453 XXZ= 0.0000 XZZ= -14.8850 YZZ= -4.4041 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -222.4846 YYYY= -245.6496 ZZZZ= -46.5317 XXXY= -26.2646 XXXZ= 0.0000 YYYX= -37.7493 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -85.6478 XXZZ= -47.3981 YYZZ= -52.9655 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.2584 N-N= 3.361276486951D+02 E-N=-7.601795009242D+03 KE= 2.895053765326D+03 Exact polarizability: 48.599 9.508 56.434 0.000 0.000 26.622 Approx polarizability: 126.543 7.344 132.753 0.000 0.000 42.605 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 --- -20.8215 -9.9125 0.0135 0.0150 0.0174 12.1993 Low frequencies --- 399.7899 454.6910 629.8717 Diagonal vibrational polarizability: 0.9938023 0.5879725 3.8295193 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 -- 399.7883 454.6908 629.8713 Red. masses -- 16.5956 28.5718 15.8482 Frc consts -- 1.5628 3.4803 3.7045 IR Inten -- 22.7442 1.3057 16.2934 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.32 0.28 0.42 0.00 -0.08 0.07 0.00 2 7 0.00 0.00 -0.66 0.23 0.49 0.00 0.68 0.00 0.00 3 7 0.00 0.00 -0.66 0.36 0.41 0.00 0.26 -0.66 0.00 4 34 0.00 0.00 0.10 -0.22 -0.32 0.00 -0.13 0.09 0.00 4 5 6 A A A Frequencies -- 652.2095 870.8442 912.8631 Red. masses -- 18.5858 14.4455 17.0416 Frc consts -- 4.6581 6.4545 8.3671 IR Inten -- 1.3949 0.0831 6.6706 Atom AN X Y Z X Y Z X Y Z 1 16 0.28 0.42 0.00 -0.08 -0.13 0.00 -0.34 0.22 0.00 2 7 -0.52 -0.36 0.00 -0.51 0.48 0.00 -0.05 -0.64 0.00 3 7 -0.15 -0.57 0.00 0.62 -0.30 0.00 0.59 0.28 0.00 4 34 0.00 0.00 0.00 0.01 0.02 0.00 0.04 -0.03 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 34 and mass 79.91652 Molecular mass: 139.89474 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 149.88011 533.35290 683.23301 X 0.55663 0.83076 0.00000 Y 0.83076 -0.55663 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.57789 0.16239 0.12677 Rotational constants (GHZ): 12.04123 3.38377 2.64147 Zero-point vibrational energy 23448.4 (Joules/Mol) 5.60430 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 575.21 654.20 906.24 938.38 1252.95 (Kelvin) 1313.40 Zero-point correction= 0.008931 (Hartree/Particle) Thermal correction to Energy= 0.012722 Thermal correction to Enthalpy= 0.013667 Thermal correction to Gibbs Free Energy= -0.019131 Sum of electronic and zero-point Energies= -2906.944864 Sum of electronic and thermal Energies= -2906.941073 Sum of electronic and thermal Enthalpies= -2906.940129 Sum of electronic and thermal Free Energies= -2906.972926 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.983 11.699 69.027 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.719 Rotational 0.889 2.981 25.505 Vibrational 6.206 5.737 2.804 Vibration 1 0.766 1.471 0.963 Vibration 2 0.813 1.351 0.782 Q Log10(Q) Ln(Q) Total Bot 0.630122D+09 8.799425 20.261424 Total V=0 0.807984D+13 12.907403 29.720393 Vib (Bot) 0.115813D-03 -3.936243 -9.063534 Vib (Bot) 1 0.445896D+00 -0.350766 -0.807669 Vib (Bot) 2 0.375712D+00 -0.425145 -0.978932 Vib (V=0) 0.148503D+01 0.171735 0.395435 Vib (V=0) 1 0.116994D+01 0.068165 0.156955 Vib (V=0) 2 0.112543D+01 0.051318 0.118163 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.650365D+08 7.813157 17.990460 Rotational 0.836585D+05 4.922510 11.334499 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000466388 0.000011117 0.000000000 2 7 -0.000134067 -0.000252995 0.000000000 3 7 0.000295678 -0.000002776 0.000000000 4 34 0.000304777 0.000244654 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466388 RMS 0.000212093 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 0.32557 Y1 0.01202 0.33423 Z1 0.00000 0.00000 0.03936 X2 -0.02410 -0.00069 0.00000 0.23798 Y2 0.12094 -0.20436 0.00000 -0.04857 0.27251 Z2 0.00000 0.00000 -0.03545 0.00000 0.00000 X3 -0.22137 0.03993 0.00000 -0.08531 -0.00109 Y3 -0.08167 -0.00769 0.00000 0.02717 -0.07455 Z3 0.00000 0.00000 -0.03522 0.00000 0.00000 X4 -0.08010 -0.05127 0.00000 -0.12858 -0.07129 Y4 -0.05130 -0.12218 0.00000 0.02208 0.00640 Z4 0.00000 0.00000 0.03130 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.03153 X3 0.00000 0.30294 Y3 0.00000 -0.02214 0.20811 Z3 0.03163 0.00000 0.00000 0.03140 X4 0.00000 0.00373 0.07663 0.00000 0.20494 Y4 0.00000 -0.01670 -0.12587 0.00000 0.04592 Z4 -0.02771 0.00000 0.00000 -0.02781 0.00000 Y4 Z4 Y4 0.24165 Z4 0.00000 0.02422 ITU= 0 Eigenvalues --- 0.11788 0.25861 0.30103 0.34422 0.51961 Eigenvalues --- 0.60410 Angle between quadratic step and forces= 23.13 degrees. Linear search not attempted -- first point. TrRot= 0.000068 0.000181 0.000000 -0.000018 0.000000 -0.000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.76291 -0.00047 0.00000 -0.00072 -0.00073 -0.76364 Y1 -1.94804 0.00001 0.00000 -0.00019 0.00002 -1.94802 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -1.53238 -0.00013 0.00000 -0.00042 -0.00032 -1.53270 Y2 1.05925 -0.00025 0.00000 -0.00080 -0.00057 1.05868 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.30994 0.00030 0.00000 0.00037 0.00038 2.31033 Y3 -1.51820 0.00000 0.00000 -0.00029 -0.00019 -1.51840 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 1.83575 0.00030 0.00000 0.00052 0.00066 1.83641 Y4 1.92920 0.00024 0.00000 0.00063 0.00074 1.92994 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-5.123433D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP50|Freq|RB3LYP|6-31G(d,p)|N2S1Se1|PAH111 |14-Oct-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity||SSeN 2 Freq Analysis||0,1|S,-0.403715,-1.030858,0.|N,-0.810902,0.560531,0.| N,1.22237,-0.803399,0.|Se,0.971437,1.020889,0.||Version=EM64W-G09RevD. 01|HF=-2906.9537955|RMSD=9.520e-009|RMSF=2.121e-004|ZeroPoint=0.008931 |Thermal=0.0127223|Dipole=0.1283552,0.1913974,0.|DipoleDeriv=0.2209375 ,-0.1767695,0.,-0.1765283,0.0754597,0.,0.,0.,0.346454,-0.2143104,0.223 3675,0.,0.2178971,-0.0177785,0.,0.,0.,-0.3551268,-0.2016621,0.223344,0 .,0.2286236,-0.0308401,0.,0.,0.,-0.3552228,0.195035,-0.269942,0.,-0.26 99924,-0.0268411,0.,0.,0.,0.3638956|Polar=48.5989984,9.5079578,56.4335 219,0.,0.,26.621633|PG=CS [SG(N2S1Se1)]|NImag=0||0.32556918,0.01202406 ,0.33423233,0.,0.,0.03936379,-0.02409694,-0.00068744,0.,0.23797986,0.1 2094419,-0.20436142,0.,-0.04856671,0.27250956,0.,0.,-0.03545333,0.,0., 0.03153490,-0.22136957,0.03993137,0.,-0.08530636,-0.00109230,0.,0.3029 4138,-0.08167011,-0.00769142,0.,0.02717414,-0.07454983,0.,-0.02213623, 0.20811224,0.,0.,-0.03521510,0.,0.,0.03162738,0.,0.,0.03139880,-0.0801 0267,-0.05126799,0.,-0.12857656,-0.07128518,0.,0.00373455,0.07663220,0 .,0.20494469,-0.05129815,-0.12217949,0.,0.02208001,0.00640169,0.,-0.01 670284,-0.12587100,0.,0.04592097,0.24164879,0.,0.,0.03130463,0.,0.,-0. 02770894,0.,0.,-0.02781108,0.,0.,0.02421540||0.00046639,-0.00001112,0. ,0.00013407,0.00025300,0.,-0.00029568,0.00000278,0.,-0.00030478,-0.000 24465,0.|||@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 2 minutes 12.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 16:23:13 2013.