Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5892. 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 19-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA1\ETHENE_freq_631g.chk Default route: MaxDisk=10GB --------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity --------------------------------------- 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=1,11=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=1/1,2,10; 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; ---------------- ethene_freq_631g ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.66301 0. H 0.92401 1.25678 0. H -0.92397 1.25681 0. C 0. -0.66301 0. H -0.92401 -1.25678 0. H 0.92397 -1.25681 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 6 0 0.000000 0.663005 0.000000 2 1 0 0.924008 1.256777 0.000000 3 1 0 -0.923974 1.256811 0.000000 4 6 0 0.000000 -0.663005 0.000000 5 1 0 -0.924008 -1.256777 0.000000 6 1 0 0.923974 -1.256811 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098342 0.000000 3 H 1.098332 1.847982 0.000000 4 C 1.326010 2.130576 2.130592 0.000000 5 H 2.130576 3.119794 2.513588 1.098342 0.000000 6 H 2.130592 2.513588 3.119809 1.098332 1.847982 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663005 0.000000 2 1 0 0.924008 1.256777 0.000000 3 1 0 -0.923974 1.256811 0.000000 4 6 0 0.000000 -0.663005 0.000000 5 1 0 -0.924008 -1.256777 0.000000 6 1 0 0.923974 -1.256811 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8373639 29.8733625 24.8232006 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of BG symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of BG symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2237821898 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 38 RedAO= T EigKep= 7.61D-03 NBF= 15 4 4 15 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 15 4 4 15 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=1161127. 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) = -78.5870189959 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0111 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=1138013. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-15 8.33D-09 XBig12= 3.14D+01 4.74D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-15 8.33D-09 XBig12= 6.12D+00 9.20D-01. 12 vectors produced by pass 2 Test12= 2.00D-15 8.33D-09 XBig12= 1.10D-01 1.24D-01. 12 vectors produced by pass 3 Test12= 2.00D-15 8.33D-09 XBig12= 7.36D-04 1.53D-02. 12 vectors produced by pass 4 Test12= 2.00D-15 8.33D-09 XBig12= 1.37D-06 3.93D-04. 5 vectors produced by pass 5 Test12= 2.00D-15 8.33D-09 XBig12= 8.48D-10 8.78D-06. 1 vectors produced by pass 6 Test12= 2.00D-15 8.33D-09 XBig12= 7.44D-13 2.37D-07. 1 vectors produced by pass 7 Test12= 2.00D-15 8.33D-09 XBig12= 9.61D-16 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.02D-15 Solved reduced A of dimension 67 with 12 vectors. Isotropic polarizability for W= 0.000000 20.18 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 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18658 -10.18565 -0.75438 -0.57583 -0.46022 Alpha occ. eigenvalues -- -0.41973 -0.34890 -0.26785 Alpha virt. eigenvalues -- 0.01949 0.12177 0.13481 0.15272 0.24294 Alpha virt. eigenvalues -- 0.33615 0.48018 0.54716 0.56655 0.63684 Alpha virt. eigenvalues -- 0.65920 0.70042 0.83917 0.86466 0.92643 Alpha virt. eigenvalues -- 0.93487 1.10728 1.19638 1.46343 1.54527 Alpha virt. eigenvalues -- 1.83689 1.87692 1.97783 2.08811 2.26449 Alpha virt. eigenvalues -- 2.39033 2.70966 2.71082 4.09446 4.24091 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.913542 0.375681 0.375682 0.688575 -0.034768 -0.034766 2 H 0.375681 0.565063 -0.044486 -0.034768 0.004931 -0.008391 3 H 0.375682 -0.044486 0.565055 -0.034766 -0.008391 0.004931 4 C 0.688575 -0.034768 -0.034766 4.913542 0.375681 0.375682 5 H -0.034768 0.004931 -0.008391 0.375681 0.565063 -0.044486 6 H -0.034766 -0.008391 0.004931 0.375682 -0.044486 0.565055 Mulliken charges: 1 1 C -0.283944 2 H 0.141970 3 H 0.141974 4 C -0.283944 5 H 0.141970 6 H 0.141974 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 APT charges: 1 1 C -0.033421 2 H 0.016706 3 H 0.016715 4 C -0.033421 5 H 0.016706 6 H 0.016715 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Electronic spatial extent (au): = 82.7315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.2138 YY= -11.9153 ZZ= -15.0607 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8495 YY= 1.1479 ZZ= -1.9975 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.5398 YYYY= -67.1041 ZZZZ= -15.6025 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.3581 XXZZ= -7.5818 YYZZ= -14.7406 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 3.322378218979D+01 E-N=-2.477966916253D+02 KE= 7.772430700955D+01 Symmetry AG KE= 3.945337731055D+01 Symmetry BG KE= 9.874267838541D-33 Symmetry AU KE= 2.092249786027D+00 Symmetry BU KE= 3.617867991297D+01 Exact polarizability: 20.747 0.000 31.290 0.000 0.000 8.510 Approx polarizability: 25.733 0.000 47.184 0.000 0.000 11.004 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 --- -0.0012 -0.0009 0.0008 70.0183 128.9589 261.5871 Low frequencies --- 872.5080 999.0779 1025.5538 Diagonal vibrational polarizability: 0.1356107 0.1161697 2.0627432 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 BU BG AU Frequencies -- 872.5080 998.1667 1025.5538 Red. masses -- 1.0442 1.5381 1.1607 Frc consts -- 0.4684 0.9029 0.7193 IR Inten -- 0.8398 0.0000 80.6174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.00 0.16 0.00 0.00 -0.08 2 1 0.24 -0.44 0.00 0.00 0.00 -0.49 0.00 0.00 0.50 3 1 0.24 0.44 0.00 0.00 0.00 -0.49 0.00 0.00 0.50 4 6 -0.04 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 5 1 0.24 -0.44 0.00 0.00 0.00 0.49 0.00 0.00 0.50 6 1 0.24 0.44 0.00 0.00 0.00 0.49 0.00 0.00 0.50 4 5 6 AU AG AG Frequencies -- 1098.4911 1256.1352 1408.8745 Red. masses -- 1.0078 1.5420 1.2328 Frc consts -- 0.7165 1.4335 1.4417 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.10 0.00 2 1 0.00 0.00 0.50 -0.15 0.46 0.00 -0.20 0.45 0.00 3 1 0.00 0.00 -0.50 -0.15 -0.46 0.00 0.20 0.45 0.00 4 6 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 -0.10 0.00 5 1 0.00 0.00 0.50 0.15 -0.46 0.00 0.20 -0.45 0.00 6 1 0.00 0.00 -0.50 0.15 0.46 0.00 -0.20 -0.45 0.00 7 8 9 BU AG BU Frequencies -- 1518.0054 1744.6439 3059.5744 Red. masses -- 1.1106 3.0255 1.0490 Frc consts -- 1.5078 5.4257 5.7854 IR Inten -- 4.6199 0.0000 21.6417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.30 0.00 0.00 -0.04 0.00 2 1 0.29 -0.41 0.00 0.39 -0.24 0.00 0.43 0.26 0.00 3 1 -0.29 -0.41 0.00 -0.39 -0.23 0.00 -0.43 0.26 0.00 4 6 0.00 0.07 0.00 0.00 -0.30 0.00 0.00 -0.04 0.00 5 1 0.29 -0.41 0.00 -0.39 0.24 0.00 0.43 0.26 0.00 6 1 -0.29 -0.41 0.00 0.39 0.23 0.00 -0.43 0.26 0.00 10 11 12 AG AG BU Frequencies -- 3076.5481 3112.9617 3139.9742 Red. masses -- 1.0798 1.1136 1.1160 Frc consts -- 6.0217 6.3579 6.4827 IR Inten -- 0.0000 0.0000 38.8077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 2 1 -0.43 -0.26 0.00 0.42 0.27 0.00 -0.42 -0.27 0.00 3 1 0.42 -0.26 0.00 0.42 -0.27 0.00 -0.42 0.27 0.00 4 6 0.00 -0.06 0.00 0.07 0.00 0.00 0.07 0.00 0.00 5 1 0.43 0.26 0.00 -0.42 -0.27 0.00 -0.42 -0.27 0.00 6 1 -0.42 0.26 0.00 -0.42 0.27 0.00 -0.42 0.27 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.29075 60.41306 72.70381 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 asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 7.04707 1.43369 1.19132 Rotational constants (GHZ): 146.83736 29.87336 24.82320 Zero-point vibrational energy 133452.0 (Joules/Mol) 31.89580 (Kcal/Mol) Vibrational temperatures: 1255.34 1436.14 1475.54 1580.48 1807.30 (Kelvin) 2027.05 2184.07 2510.15 4402.04 4426.46 4478.85 4517.72 Zero-point correction= 0.050829 (Hartree/Particle) Thermal correction to Energy= 0.053844 Thermal correction to Enthalpy= 0.054788 Thermal correction to Gibbs Free Energy= 0.029301 Sum of electronic and zero-point Energies= -78.536190 Sum of electronic and thermal Energies= -78.533175 Sum of electronic and thermal Enthalpies= -78.532231 Sum of electronic and thermal Free Energies= -78.557718 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.788 7.886 53.641 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.252 Vibrational 32.010 1.925 0.462 Q Log10(Q) Ln(Q) Total Bot 0.332872D-13 -13.477723 -31.033603 Total V=0 0.798056D+10 9.902033 22.800275 Vib (Bot) 0.433918D-23 -23.362592 -53.794357 Vib (V=0) 0.104031D+01 0.017164 0.039521 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.131507D+04 3.118950 7.181647 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010838 0.014768117 0.000000000 2 1 -0.004603602 -0.005571615 0.000000000 3 1 0.004597304 -0.005571203 0.000000000 4 6 -0.000010838 -0.014768117 0.000000000 5 1 0.004603602 0.005571615 0.000000000 6 1 -0.004597304 0.005571203 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014768117 RMS 0.005986159 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 0.59878 Y1 -0.00002 0.89316 Z1 0.00000 0.00000 0.11110 X2 -0.24738 -0.11538 0.00000 0.25860 Y2 -0.11213 -0.13039 0.00000 0.12693 0.13704 Z2 0.00000 0.00000 -0.03899 0.00000 0.00000 X3 -0.24738 0.11540 0.00000 -0.01811 0.01365 Y3 0.11215 -0.13041 0.00000 -0.01365 0.01007 Z3 0.00000 0.00000 -0.03899 0.00000 0.00000 X4 -0.11197 0.00000 0.00000 0.00398 -0.02946 Y4 0.00000 -0.60548 0.00000 0.00152 -0.01344 Z4 0.00000 0.00000 -0.04241 0.00000 0.00000 X5 0.00398 0.00152 0.00000 0.00155 0.00079 Y5 -0.02946 -0.01344 0.00000 0.00079 -0.00474 Z5 0.00000 0.00000 0.00465 0.00000 0.00000 X6 0.00398 -0.00153 0.00000 0.00136 0.00022 Y6 0.02946 -0.01344 0.00000 -0.00022 0.00146 Z6 0.00000 0.00000 0.00465 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.02709 X3 0.00000 0.25861 Y3 0.00000 -0.12695 0.13705 Z3 0.00277 0.00000 0.00000 0.02708 X4 0.00000 0.00398 0.02946 0.00000 0.59878 Y4 0.00000 -0.00153 -0.01344 0.00000 -0.00002 Z4 0.00465 0.00000 0.00000 0.00465 0.00000 X5 0.00000 0.00136 -0.00022 0.00000 -0.24738 Y5 0.00000 0.00022 0.00146 0.00000 -0.11213 Z5 0.01310 0.00000 0.00000 -0.00861 0.00000 X6 0.00000 0.00155 -0.00079 0.00000 -0.24738 Y6 0.00000 -0.00079 -0.00474 0.00000 0.11215 Z6 -0.00861 0.00000 0.00000 0.01310 0.00000 Y4 Z4 X5 Y5 Z5 Y4 0.89316 Z4 0.00000 0.11110 X5 -0.11538 0.00000 0.25860 Y5 -0.13039 0.00000 0.12693 0.13704 Z5 0.00000 -0.03899 0.00000 0.00000 0.02709 X6 0.11540 0.00000 -0.01811 0.01365 0.00000 Y6 -0.13041 0.00000 -0.01365 0.01007 0.00000 Z6 0.00000 -0.03899 0.00000 0.00000 0.00277 X6 Y6 Z6 X6 0.25861 Y6 -0.12695 0.13705 Z6 0.00000 0.00000 0.02708 ITU= 0 Eigenvalues --- 0.03355 0.04602 0.08145 0.08499 0.13300 Eigenvalues --- 0.14030 0.15667 0.30045 0.49988 0.68960 Eigenvalues --- 0.85482 1.54367 Angle between quadratic step and forces= 57.69 degrees. ClnCor: largest displacement from symmetrization is 1.66D-12 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 Y1 1.25290 0.01477 0.00000 0.00457 0.00457 1.25747 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.74612 -0.00460 0.00000 -0.00152 -0.00152 1.74461 Y2 2.37496 -0.00557 0.00000 -0.03235 -0.03235 2.34262 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -1.74606 0.00460 0.00000 0.00151 0.00152 -1.74454 Y3 2.37503 -0.00557 0.00000 -0.03237 -0.03236 2.34267 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 Y4 -1.25290 -0.01477 0.00000 -0.00457 -0.00457 -1.25747 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -1.74612 0.00460 0.00000 0.00152 0.00152 -1.74461 Y5 -2.37496 0.00557 0.00000 0.03235 0.03235 -2.34262 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 1.74606 -0.00460 0.00000 -0.00151 -0.00152 1.74454 Y6 -2.37503 0.00557 0.00000 0.03237 0.03236 -2.34267 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.014768 0.000450 NO RMS Force 0.005986 0.000300 NO Maximum Displacement 0.032364 0.001800 NO RMS Displacement 0.015345 0.001200 NO Predicted change in Energy=-4.419452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP74|Freq|RB3LYP|6-31G(d)|C2H4|ML4111|19-M ar-2014|0||# freq b3lyp/6-31g(d) geom=connectivity||ethene_freq_631g|| 0,1|C,0.,0.663005,0.|H,0.924008,1.256777,0.|H,-0.923974,1.256811,0.|C, 0.,-0.663005,0.|H,-0.924008,-1.256777,0.|H,0.923974,-1.256811,0.||Vers ion=EM64W-G09RevD.01|State=1-AG|HF=-78.587019|RMSD=4.465e-009|RMSF=5.9 86e-003|ZeroPoint=0.0508292|Thermal=0.0538441|Dipole=0.,0.,0.|DipoleDe riv=0.1449394,0.0000074,0.,0.0000073,0.0219222,0.,0.,0.,-0.2671255,-0. 0724782,-0.0815324,0.,-0.0641349,-0.0109648,0.,0.,0.,0.1335613,-0.0724 612,0.0815251,0.,0.0641276,-0.0109574,0.,0.,0.,0.1335642,0.1449394,0.0 000074,0.,0.0000073,0.0219222,0.,0.,0.,-0.2671255,-0.0724782,-0.081532 4,0.,-0.0641349,-0.0109648,0.,0.,0.,0.1335613,-0.0724612,0.0815251,0., 0.0641276,-0.0109574,0.,0.,0.,0.1335642|Polar=20.7465369,0.0001782,31. 2895345,0.,0.,8.510266|PG=C02H [SGH(C2H4)]|NImag=0||0.59877738,-0.0000 1582,0.89316458,0.,0.,0.11110214,-0.24737935,-0.11538477,0.,0.25860463 ,-0.11212851,-0.13039095,0.,0.12693154,0.13704148,0.,0.,-0.03899421,0. ,0.,0.02708645,-0.24738490,0.11540127,0.,-0.01811161,0.01364730,0.,0.2 5860898,0.11214528,-0.13040528,0.,-0.01364663,0.01007179,0.,-0.1269470 8,0.13705475,0.,0.,-0.03899055,0.,0.,0.00276898,0.,0.,0.02708376,-0.11 196735,0.00000079,0.,0.00397638,-0.02946413,0.,0.00397783,0.02946237,0 .,0.59877738,0.00000079,-0.60548054,0.,0.00152445,-0.01344418,0.,-0.00 152593,-0.01344362,0.,-0.00001582,0.89316458,0.,0.,-0.04241246,0.,0.,0 .00464800,0.,0.,0.00464707,0.,0.,0.11110214,0.00397638,0.00152445,0.,0 .00155005,0.00079454,0.,0.00135990,-0.00021913,0.,-0.24737935,-0.11538 477,0.,0.25860463,-0.02946413,-0.01344418,0.,0.00079454,-0.00473735,0. ,0.00021926,0.00145921,0.,-0.11212851,-0.13039095,0.,0.12693154,0.1370 4148,0.,0.,0.00464800,0.,0.,0.01309856,0.,0.,-0.00860778,0.,0.,-0.0389 9421,0.,0.,0.02708645,0.00397783,-0.00152593,0.,0.00135990,0.00021926, 0.,0.00154979,-0.00079482,0.,-0.24738490,0.11540127,0.,-0.01811161,0.0 1364730,0.,0.25860898,0.02946237,-0.01344362,0.,-0.00021913,0.00145921 ,0.,-0.00079482,-0.00473685,0.,0.11214528,-0.13040528,0.,-0.01364663,0 .01007179,0.,-0.12694708,0.13705475,0.,0.,0.00464707,0.,0.,-0.00860778 ,0.,0.,0.01309852,0.,0.,-0.03899055,0.,0.,0.00276898,0.,0.,0.02708376| |-0.00001084,-0.01476812,0.,0.00460360,0.00557161,0.,-0.00459730,0.005 57120,0.,0.00001084,0.01476812,0.,-0.00460360,-0.00557161,0.,0.0045973 0,-0.00557120,0.|||@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 2 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 13:54:07 2014.