Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 56328. 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 02-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part I\ethene_6-31Gd.chk Default route: MaxDisk=10GB -------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity genchk -------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- 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. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.326 estimate D2E/DX2 ! ! R4 R(4,5) 1.0983 estimate D2E/DX2 ! ! R5 R(4,6) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.5476 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.725 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.7274 estimate D2E/DX2 ! ! A4 A(1,4,5) 122.725 estimate D2E/DX2 ! ! A5 A(1,4,6) 122.7274 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.5476 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. 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): 146.8373480 29.8733663 24.8232027 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 33.2237834807 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) = -78.5870190030 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0111 ********************************************************************** 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 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= 3.322378348069D+01 E-N=-2.477966945710D+02 KE= 7.772430741952D+01 Symmetry AG KE= 3.945337755555D+01 Symmetry BG KE= 2.534651064927D-32 Symmetry AU KE= 2.092249756245D+00 Symmetry BU KE= 3.617868010773D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010594 0.014768046 0.000000000 2 1 -0.004603472 -0.005571504 0.000000000 3 1 0.004597396 -0.005571216 0.000000000 4 6 -0.000010594 -0.014768046 0.000000000 5 1 0.004603472 0.005571504 0.000000000 6 1 -0.004597396 0.005571216 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014768046 RMS 0.005986127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006884782 RMS 0.003919173 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33866 R2 0.00000 0.33867 R3 0.00000 0.00000 0.60458 R4 0.00000 0.00000 0.00000 0.33866 R5 0.00000 0.00000 0.00000 0.00000 0.33867 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.03068 D2 0.00000 0.00000 0.03068 D3 0.00000 0.00000 0.00000 0.03068 D4 0.00000 0.00000 0.00000 0.00000 0.03068 ITU= 0 Eigenvalues --- 0.03068 0.03068 0.03068 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.33866 0.33866 0.33867 Eigenvalues --- 0.33867 0.60458 RFO step: Lambda=-7.52809702D-04 EMin= 3.06750159D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01311121 RMS(Int)= 0.00009506 Iteration 2 RMS(Cart)= 0.00010675 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.61D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07557 -0.00688 0.00000 -0.02028 -0.02028 2.05528 R2 2.07555 -0.00688 0.00000 -0.02027 -0.02027 2.05528 R3 2.50580 0.00363 0.00000 0.00599 0.00599 2.51178 R4 2.07557 -0.00688 0.00000 -0.02028 -0.02028 2.05528 R5 2.07555 -0.00688 0.00000 -0.02027 -0.02027 2.05528 A1 1.99923 0.00304 0.00000 0.01894 0.01894 2.01817 A2 2.14196 -0.00152 0.00000 -0.00945 -0.00945 2.13250 A3 2.14200 -0.00152 0.00000 -0.00949 -0.00949 2.13251 A4 2.14196 -0.00152 0.00000 -0.00945 -0.00945 2.13250 A5 2.14200 -0.00152 0.00000 -0.00949 -0.00949 2.13251 A6 1.99923 0.00304 0.00000 0.01894 0.01894 2.01817 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006885 0.000450 NO RMS Force 0.003919 0.000300 NO Maximum Displacement 0.024394 0.001800 NO RMS Displacement 0.013094 0.001200 NO Predicted change in Energy=-3.774451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000008 0.664590 0.000000 2 1 0 0.920507 1.243875 0.000000 3 1 0 -0.920473 1.243902 0.000000 4 6 0 -0.000008 -0.664590 0.000000 5 1 0 -0.920507 -1.243875 0.000000 6 1 0 0.920473 -1.243902 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087608 0.000000 3 H 1.087607 1.840981 0.000000 4 C 1.329179 2.118864 2.118867 0.000000 5 H 2.118864 3.094873 2.487777 1.087608 0.000000 6 H 2.118867 2.487777 3.094876 1.087607 1.840981 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 0.664590 0.000000 2 1 0 0.920493 1.243886 0.000000 3 1 0 -0.920488 1.243892 0.000000 4 6 0 0.000000 -0.664590 0.000000 5 1 0 -0.920493 -1.243886 0.000000 6 1 0 0.920488 -1.243892 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 147.9563356 30.0146051 24.9526746 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 33.3458492982 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= 7.63D-03 NBF= 15 4 4 15 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 15 4 4 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part I\ethene_6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000004 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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. 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) = -78.5874355651 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001742 0.002914623 0.000000000 2 1 0.000512664 -0.000729926 0.000000000 3 1 -0.000513598 -0.000729911 0.000000000 4 6 -0.000001742 -0.002914623 0.000000000 5 1 -0.000512664 0.000729926 0.000000000 6 1 0.000513598 0.000729911 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002914623 RMS 0.001058679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001454786 RMS 0.000663162 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.17D-04 DEPred=-3.77D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-02 DXNew= 5.0454D-01 1.5750D-01 Trust test= 1.10D+00 RLast= 5.25D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34659 R2 0.00793 0.34660 R3 0.01096 0.01095 0.59406 R4 0.00793 0.00793 0.01096 0.34659 R5 0.00793 0.00793 0.01095 0.00793 0.34660 A1 0.00910 0.00909 -0.00878 0.00910 0.00909 A2 -0.00455 -0.00454 0.00438 -0.00455 -0.00454 A3 -0.00455 -0.00455 0.00440 -0.00455 -0.00455 A4 -0.00455 -0.00454 0.00438 -0.00455 -0.00454 A5 -0.00455 -0.00455 0.00440 -0.00455 -0.00455 A6 0.00910 0.00909 -0.00878 0.00910 0.00909 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15267 A2 0.00366 0.15817 A3 0.00367 -0.00183 0.15816 A4 0.00366 -0.00183 -0.00183 0.15817 A5 0.00367 -0.00183 -0.00184 -0.00183 0.15816 A6 -0.00733 0.00366 0.00367 0.00366 0.00367 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15267 D1 0.00000 0.03068 D2 0.00000 0.00000 0.03068 D3 0.00000 0.00000 0.00000 0.03068 D4 0.00000 0.00000 0.00000 0.00000 0.03068 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03068 0.03068 0.03068 0.13312 0.16000 Eigenvalues --- 0.16000 0.16000 0.33866 0.33867 0.33867 Eigenvalues --- 0.37284 0.59651 RFO step: Lambda=-2.92103732D-05 EMin= 3.06750159D-02 Quartic linear search produced a step of 0.10653. Iteration 1 RMS(Cart)= 0.00422084 RMS(Int)= 0.00001099 Iteration 2 RMS(Cart)= 0.00001098 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.42D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05528 0.00005 -0.00216 0.00157 -0.00059 2.05469 R2 2.05528 0.00005 -0.00216 0.00157 -0.00059 2.05469 R3 2.51178 0.00145 0.00064 0.00225 0.00289 2.51467 R4 2.05528 0.00005 -0.00216 0.00157 -0.00059 2.05469 R5 2.05528 0.00005 -0.00216 0.00157 -0.00059 2.05469 A1 2.01817 0.00122 0.00202 0.00706 0.00908 2.02725 A2 2.13250 -0.00061 -0.00101 -0.00353 -0.00454 2.12797 A3 2.13251 -0.00061 -0.00101 -0.00353 -0.00454 2.12797 A4 2.13250 -0.00061 -0.00101 -0.00353 -0.00454 2.12797 A5 2.13251 -0.00061 -0.00101 -0.00353 -0.00454 2.12797 A6 2.01817 0.00122 0.00202 0.00706 0.00908 2.02725 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001455 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.006778 0.001800 NO RMS Displacement 0.004220 0.001200 NO Predicted change in Energy=-1.889894D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000009 0.665354 0.000000 2 1 0 0.922863 1.240290 0.000000 3 1 0 -0.922829 1.240316 0.000000 4 6 0 -0.000009 -0.665354 0.000000 5 1 0 -0.922863 -1.240290 0.000000 6 1 0 0.922829 -1.240316 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087295 0.000000 3 H 1.087295 1.845691 0.000000 4 C 1.330707 2.117350 2.117350 0.000000 5 H 2.117350 3.091922 2.480606 1.087295 0.000000 6 H 2.117350 2.480606 3.091922 1.087295 1.845691 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 0.665354 0.000000 2 1 0 0.922845 1.240303 0.000000 3 1 0 -0.922846 1.240303 0.000000 4 6 0 0.000000 -0.665354 0.000000 5 1 0 -0.922845 -1.240303 0.000000 6 1 0 0.922846 -1.240303 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 147.2020405 30.0351662 24.9453139 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 33.3371258083 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= 7.64D-03 NBF= 15 4 4 15 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 15 4 4 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part I\ethene_6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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. SCF Done: E(RB3LYP) = -78.5874574450 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000234 0.000292982 0.000000000 2 1 0.000219879 -0.000062403 0.000000000 3 1 -0.000219733 -0.000062423 0.000000000 4 6 0.000000234 -0.000292982 0.000000000 5 1 -0.000219879 0.000062403 0.000000000 6 1 0.000219733 0.000062423 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292982 RMS 0.000145395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231775 RMS 0.000137539 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.19D-05 DEPred=-1.89D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 5.0454D-01 4.8095D-02 Trust test= 1.16D+00 RLast= 1.60D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34989 R2 0.01122 0.34989 R3 0.00361 0.00361 0.59051 R4 0.01123 0.01122 0.00361 0.34989 R5 0.01122 0.01122 0.00361 0.01122 0.34989 A1 0.00396 0.00395 -0.01504 0.00396 0.00395 A2 -0.00198 -0.00198 0.00752 -0.00198 -0.00198 A3 -0.00198 -0.00197 0.00752 -0.00198 -0.00197 A4 -0.00198 -0.00198 0.00752 -0.00198 -0.00198 A5 -0.00198 -0.00197 0.00752 -0.00198 -0.00197 A6 0.00396 0.00395 -0.01504 0.00396 0.00395 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.14492 A2 0.00754 0.15623 A3 0.00754 -0.00377 0.15623 A4 0.00754 -0.00377 -0.00377 0.15623 A5 0.00754 -0.00377 -0.00377 -0.00377 0.15623 A6 -0.01508 0.00754 0.00754 0.00754 0.00754 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.14492 D1 0.00000 0.03068 D2 0.00000 0.00000 0.03068 D3 0.00000 0.00000 0.00000 0.03068 D4 0.00000 0.00000 0.00000 0.00000 0.03068 ITU= 1 1 0 Eigenvalues --- 0.03068 0.03068 0.03068 0.11261 0.16000 Eigenvalues --- 0.16000 0.16000 0.33866 0.33867 0.33867 Eigenvalues --- 0.38409 0.59214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.61949940D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20821 -0.20821 Iteration 1 RMS(Cart)= 0.00101237 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.34D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05469 0.00015 -0.00012 0.00046 0.00033 2.05502 R2 2.05469 0.00015 -0.00012 0.00046 0.00033 2.05502 R3 2.51467 0.00017 0.00060 -0.00017 0.00043 2.51510 R4 2.05469 0.00015 -0.00012 0.00046 0.00033 2.05502 R5 2.05469 0.00015 -0.00012 0.00046 0.00033 2.05502 A1 2.02725 0.00023 0.00189 0.00014 0.00203 2.02928 A2 2.12797 -0.00012 -0.00094 -0.00007 -0.00102 2.12695 A3 2.12797 -0.00012 -0.00095 -0.00007 -0.00101 2.12695 A4 2.12797 -0.00012 -0.00094 -0.00007 -0.00102 2.12695 A5 2.12797 -0.00012 -0.00095 -0.00007 -0.00101 2.12695 A6 2.02725 0.00023 0.00189 0.00014 0.00203 2.02928 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.001385 0.001800 YES RMS Displacement 0.001012 0.001200 YES Predicted change in Energy=-8.445602D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.3307 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.0873 -DE/DX = 0.0002 ! ! R5 R(4,6) 1.0873 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 116.1527 -DE/DX = 0.0002 ! ! A2 A(2,1,4) 121.9237 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 121.9236 -DE/DX = -0.0001 ! ! A4 A(1,4,5) 121.9237 -DE/DX = -0.0001 ! ! A5 A(1,4,6) 121.9236 -DE/DX = -0.0001 ! ! A6 A(5,4,6) 116.1527 -DE/DX = 0.0002 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000009 0.665354 0.000000 2 1 0 0.922863 1.240290 0.000000 3 1 0 -0.922829 1.240316 0.000000 4 6 0 -0.000009 -0.665354 0.000000 5 1 0 -0.922863 -1.240290 0.000000 6 1 0 0.922829 -1.240316 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087295 0.000000 3 H 1.087295 1.845691 0.000000 4 C 1.330707 2.117350 2.117350 0.000000 5 H 2.117350 3.091922 2.480606 1.087295 0.000000 6 H 2.117350 2.480606 3.091922 1.087295 1.845691 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 0.665354 0.000000 2 1 0 0.922845 1.240303 0.000000 3 1 0 -0.922846 1.240303 0.000000 4 6 0 0.000000 -0.665354 0.000000 5 1 0 -0.922845 -1.240303 0.000000 6 1 0 0.922846 -1.240303 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 147.2020405 30.0351662 24.9453139 ********************************************************************** 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 -- -10.18424 -10.18334 -0.75478 -0.57750 -0.46454 Alpha occ. eigenvalues -- -0.41669 -0.35310 -0.26667 Alpha virt. eigenvalues -- 0.01881 0.12256 0.14023 0.15756 0.24412 Alpha virt. eigenvalues -- 0.33263 0.48036 0.54844 0.56812 0.63729 Alpha virt. eigenvalues -- 0.65547 0.69906 0.84752 0.87228 0.93210 Alpha virt. eigenvalues -- 0.94148 1.10576 1.21451 1.46273 1.54514 Alpha virt. eigenvalues -- 1.83302 1.89013 1.98849 2.08811 2.28491 Alpha virt. eigenvalues -- 2.38639 2.70332 2.70553 4.09706 4.24638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.913938 0.377544 0.377544 0.687345 -0.035439 -0.035439 2 H 0.377544 0.562429 -0.043702 -0.035439 0.005142 -0.008721 3 H 0.377544 -0.043702 0.562429 -0.035439 -0.008721 0.005142 4 C 0.687345 -0.035439 -0.035439 4.913938 0.377544 0.377544 5 H -0.035439 0.005142 -0.008721 0.377544 0.562429 -0.043702 6 H -0.035439 -0.008721 0.005142 0.377544 -0.043702 0.562429 Mulliken charges: 1 1 C -0.285492 2 H 0.142746 3 H 0.142746 4 C -0.285492 5 H 0.142746 6 H 0.142746 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Electronic spatial extent (au): = 82.2116 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= -12.1241 YY= -11.9889 ZZ= -15.0296 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9234 YY= 1.0586 ZZ= -1.9820 XY= 0.0000 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= -26.1666 YYYY= -66.7106 ZZZZ= -15.5752 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2627 XXZZ= -7.5180 YYZZ= -14.5842 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333712580834D+01 E-N=-2.480605230030D+02 KE= 7.777154579994D+01 Symmetry AG KE= 3.947702763339D+01 Symmetry BG KE= 5.805253586737D-33 Symmetry AU KE= 2.086735842269D+00 Symmetry BU KE= 3.620778232429D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RB3LYP|6-31G(d)|C2H4|XO213|02-Dec- 2015|0||# opt freq b3lyp/6-31g(d) geom=connectivity genchk||Title Card Required||0,1|C,0.0000093856,0.6653535118,0.|H,0.9228629005,1.2402902 256,0.|H,-0.9228285955,1.2403156055,0.|C,-0.0000093856,-0.6653535118,0 .|H,-0.9228629005,-1.2402902256,0.|H,0.9228285955,-1.2403156055,0.||Ve rsion=EM64W-G09RevD.01|State=1-AG|HF=-78.5874574|RMSD=3.302e-009|RMSF= 1.454e-004|Dipole=0.,0.,0.|Quadrupole=0.6865195,0.7870627,-1.4735822,0 .0000027,0.,0.|PG=C02H [SGH(C2H4)]||@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 02 13:45:56 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part I\ethene_6-31Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0000093856,0.6653535118,0. H,0,0.9228629005,1.2402902256,0. H,0,-0.9228285955,1.2403156055,0. C,0,-0.0000093856,-0.6653535118,0. H,0,-0.9228629005,-1.2402902256,0. H,0,0.9228285955,-1.2403156055,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0873 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3307 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0873 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0873 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.1527 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.9237 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.9236 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.9237 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 121.9236 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 116.1527 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 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 6 0 0.000009 0.665354 0.000000 2 1 0 0.922863 1.240290 0.000000 3 1 0 -0.922829 1.240316 0.000000 4 6 0 -0.000009 -0.665354 0.000000 5 1 0 -0.922863 -1.240290 0.000000 6 1 0 0.922829 -1.240316 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087295 0.000000 3 H 1.087295 1.845691 0.000000 4 C 1.330707 2.117350 2.117350 0.000000 5 H 2.117350 3.091922 2.480606 1.087295 0.000000 6 H 2.117350 2.480606 3.091922 1.087295 1.845691 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 0.665354 0.000000 2 1 0 0.922845 1.240303 0.000000 3 1 0 -0.922846 1.240303 0.000000 4 6 0 0.000000 -0.665354 0.000000 5 1 0 -0.922845 -1.240303 0.000000 6 1 0 0.922846 -1.240303 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 147.2020405 30.0351662 24.9453139 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 33.3371258083 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= 7.64D-03 NBF= 15 4 4 15 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 15 4 4 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part I\ethene_6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. SCF Done: E(RB3LYP) = -78.5874574450 A.U. after 1 cycles NFock= 1 Conv=0.21D-09 -V/T= 2.0105 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= 3.13D+01 4.78D+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= 6.24D+00 9.37D-01. 12 vectors produced by pass 2 Test12= 2.00D-15 8.33D-09 XBig12= 1.09D-01 1.27D-01. 12 vectors produced by pass 3 Test12= 2.00D-15 8.33D-09 XBig12= 7.49D-04 1.55D-02. 12 vectors produced by pass 4 Test12= 2.00D-15 8.33D-09 XBig12= 1.41D-06 3.82D-04. 5 vectors produced by pass 5 Test12= 2.00D-15 8.33D-09 XBig12= 8.51D-10 8.69D-06. 1 vectors produced by pass 6 Test12= 2.00D-15 8.33D-09 XBig12= 6.98D-13 2.26D-07. 1 vectors produced by pass 7 Test12= 2.00D-15 8.33D-09 XBig12= 8.25D-16 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 67 with 12 vectors. Isotropic polarizability for W= 0.000000 19.90 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 -- -10.18424 -10.18334 -0.75478 -0.57750 -0.46454 Alpha occ. eigenvalues -- -0.41669 -0.35310 -0.26667 Alpha virt. eigenvalues -- 0.01881 0.12256 0.14023 0.15756 0.24412 Alpha virt. eigenvalues -- 0.33263 0.48036 0.54844 0.56812 0.63729 Alpha virt. eigenvalues -- 0.65547 0.69906 0.84752 0.87228 0.93210 Alpha virt. eigenvalues -- 0.94148 1.10576 1.21451 1.46273 1.54514 Alpha virt. eigenvalues -- 1.83302 1.89013 1.98849 2.08811 2.28491 Alpha virt. eigenvalues -- 2.38639 2.70332 2.70553 4.09706 4.24638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.913938 0.377544 0.377544 0.687345 -0.035439 -0.035439 2 H 0.377544 0.562429 -0.043702 -0.035439 0.005142 -0.008721 3 H 0.377544 -0.043702 0.562429 -0.035439 -0.008721 0.005142 4 C 0.687345 -0.035439 -0.035439 4.913938 0.377544 0.377544 5 H -0.035439 0.005142 -0.008721 0.377544 0.562429 -0.043702 6 H -0.035439 -0.008721 0.005142 0.377544 -0.043702 0.562429 Mulliken charges: 1 1 C -0.285492 2 H 0.142746 3 H 0.142746 4 C -0.285492 5 H 0.142746 6 H 0.142746 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 -0.040934 2 H 0.020467 3 H 0.020467 4 C -0.040934 5 H 0.020467 6 H 0.020467 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): = 82.2116 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= -12.1241 YY= -11.9889 ZZ= -15.0296 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9234 YY= 1.0586 ZZ= -1.9820 XY= 0.0000 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= -26.1666 YYYY= -66.7106 ZZZZ= -15.5752 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2627 XXZZ= -7.5180 YYZZ= -14.5842 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333712580834D+01 E-N=-2.480605230903D+02 KE= 7.777154583559D+01 Symmetry AG KE= 3.947702765270D+01 Symmetry BG KE= 7.605558825808D-33 Symmetry AU KE= 2.086735845748D+00 Symmetry BU KE= 3.620778233714D+01 Exact polarizability: 20.393 0.000 30.790 0.000 0.000 8.509 Approx polarizability: 25.256 0.000 46.724 0.000 0.000 11.014 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 --- -65.0817 -19.1360 -16.2853 -0.0011 -0.0011 0.0004 Low frequencies --- 833.4600 955.7519 975.6833 Diagonal vibrational polarizability: 0.1149914 0.1138544 2.3433784 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 -- 833.4600 955.7517 975.6833 Red. masses -- 1.0428 1.5215 1.1607 Frc consts -- 0.4268 0.8189 0.6510 IR Inten -- 0.7527 0.0000 82.8948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.00 0.15 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 -0.15 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 -- 1069.1450 1247.0485 1396.1703 Red. masses -- 1.0078 1.5260 1.2260 Frc consts -- 0.6787 1.3982 1.4081 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 0.15 0.00 0.00 0.00 0.10 0.00 2 1 0.00 0.00 0.50 -0.14 0.47 0.00 -0.20 0.45 0.00 3 1 0.00 0.00 -0.50 -0.14 -0.47 0.00 0.20 0.45 0.00 4 6 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 -0.10 0.00 5 1 0.00 0.00 0.50 0.14 -0.47 0.00 0.20 -0.45 0.00 6 1 0.00 0.00 -0.50 0.14 0.47 0.00 -0.20 -0.45 0.00 7 8 9 BU AG BU Frequencies -- 1494.8979 1721.1874 3154.3001 Red. masses -- 1.1118 3.1155 1.0478 Frc consts -- 1.4639 5.4379 6.1426 IR Inten -- 5.2359 0.0000 18.7823 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.31 0.00 0.00 -0.04 0.00 2 1 0.28 -0.41 0.00 0.38 -0.24 0.00 0.43 0.25 0.00 3 1 -0.28 -0.41 0.00 -0.38 -0.24 0.00 -0.43 0.25 0.00 4 6 0.00 0.07 0.00 0.00 -0.31 0.00 0.00 -0.04 0.00 5 1 0.28 -0.41 0.00 -0.38 0.24 0.00 0.43 0.25 0.00 6 1 -0.28 -0.41 0.00 0.38 0.24 0.00 -0.43 0.25 0.00 10 11 12 AG AG BU Frequencies -- 3169.7905 3224.0334 3249.5339 Red. masses -- 1.0739 1.1149 1.1175 Frc consts -- 6.3573 6.8279 6.9526 IR Inten -- 0.0000 0.0000 33.6795 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 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 0.43 -0.26 0.00 0.42 -0.27 0.00 -0.42 0.27 0.00 4 6 0.00 -0.05 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 -0.43 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 -- 12.26030 60.08761 72.34791 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) 7.06458 1.44146 1.19718 Rotational constants (GHZ): 147.20204 30.03517 24.94531 Zero-point vibrational energy 134526.1 (Joules/Mol) 32.15250 (Kcal/Mol) Vibrational temperatures: 1199.16 1375.11 1403.79 1538.26 1794.22 (Kelvin) 2008.78 2150.82 2476.40 4538.33 4560.62 4638.66 4675.35 Zero-point correction= 0.051238 (Hartree/Particle) Thermal correction to Energy= 0.054281 Thermal correction to Enthalpy= 0.055225 Thermal correction to Gibbs Free Energy= 0.029709 Sum of electronic and zero-point Energies= -78.536219 Sum of electronic and thermal Energies= -78.533177 Sum of electronic and thermal Enthalpies= -78.532232 Sum of electronic and thermal Free Energies= -78.557748 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.062 8.093 53.703 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.240 Vibrational 32.284 2.131 0.536 Q Log10(Q) Ln(Q) Total Bot 0.216172D-13 -13.665201 -31.465289 Total V=0 0.799314D+10 9.902718 22.801850 Vib (Bot) 0.283600D-23 -23.547294 -54.219648 Vib (V=0) 0.104864D+01 0.020625 0.047491 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.130669D+04 3.116172 7.175252 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000234 0.000292983 0.000000000 2 1 0.000219879 -0.000062403 0.000000000 3 1 -0.000219733 -0.000062423 0.000000000 4 6 0.000000234 -0.000292983 0.000000000 5 1 -0.000219879 0.000062403 0.000000000 6 1 0.000219733 0.000062423 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292983 RMS 0.000145396 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000231775 RMS 0.000137539 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: R1 R2 R3 R4 R5 R1 0.36123 R2 0.00273 0.36123 R3 0.00711 0.00711 0.65121 R4 -0.00042 0.00074 0.00711 0.36123 R5 0.00074 -0.00042 0.00711 0.00273 0.36123 A1 0.00722 0.00722 -0.02150 -0.00097 -0.00097 A2 0.00436 -0.01158 0.01075 0.00439 -0.00342 A3 -0.01158 0.00436 0.01075 -0.00342 0.00439 A4 0.00439 -0.00342 0.01075 0.00436 -0.01158 A5 -0.00342 0.00439 0.01075 -0.01158 0.00436 A6 -0.00097 -0.00097 -0.02150 0.00722 0.00722 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.07474 A2 -0.03737 0.08246 A3 -0.03737 -0.04509 0.08246 A4 -0.00143 0.01063 -0.00920 0.08246 A5 -0.00143 -0.00920 0.01063 -0.04509 0.08246 A6 0.00285 -0.00143 -0.00143 -0.03737 -0.03737 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.07474 D1 0.00000 0.03195 D2 0.00000 0.00831 0.02505 D3 0.00000 0.00831 -0.00843 0.02505 D4 0.00000 -0.01533 0.00831 0.00831 0.03195 ITU= 0 Eigenvalues --- 0.03324 0.03348 0.04728 0.10705 0.10746 Eigenvalues --- 0.11326 0.14473 0.35992 0.35999 0.36421 Eigenvalues --- 0.36441 0.65442 Angle between quadratic step and forces= 27.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00101586 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.13D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05469 0.00015 0.00000 0.00036 0.00036 2.05505 R2 2.05469 0.00015 0.00000 0.00036 0.00036 2.05505 R3 2.51467 0.00017 0.00000 0.00044 0.00044 2.51512 R4 2.05469 0.00015 0.00000 0.00036 0.00036 2.05505 R5 2.05469 0.00015 0.00000 0.00036 0.00036 2.05505 A1 2.02725 0.00023 0.00000 0.00203 0.00203 2.02928 A2 2.12797 -0.00012 0.00000 -0.00102 -0.00102 2.12695 A3 2.12797 -0.00012 0.00000 -0.00102 -0.00102 2.12695 A4 2.12797 -0.00012 0.00000 -0.00102 -0.00102 2.12695 A5 2.12797 -0.00012 0.00000 -0.00102 -0.00102 2.12695 A6 2.02725 0.00023 0.00000 0.00203 0.00203 2.02928 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.001411 0.001800 YES RMS Displacement 0.001016 0.001200 YES Predicted change in Energy=-8.554032D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.3307 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.0873 -DE/DX = 0.0002 ! ! R5 R(4,6) 1.0873 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 116.1527 -DE/DX = 0.0002 ! ! A2 A(2,1,4) 121.9237 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 121.9236 -DE/DX = -0.0001 ! ! A4 A(1,4,5) 121.9237 -DE/DX = -0.0001 ! ! A5 A(1,4,6) 121.9236 -DE/DX = -0.0001 ! ! A6 A(5,4,6) 116.1527 -DE/DX = 0.0002 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RB3LYP|6-31G(d)|C2H4|XO213|02-Dec- 2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Title Card Required||0,1|C,0.0000093856,0.6653535118,0.|H,0.92 28629005,1.2402902256,0.|H,-0.9228285955,1.2403156055,0.|C,-0.00000938 56,-0.6653535118,0.|H,-0.9228629005,-1.2402902256,0.|H,0.9228285955,-1 .2403156055,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-78.5874574|RMS D=2.063e-010|RMSF=1.454e-004|ZeroPoint=0.0512383|Thermal=0.0542808|Dip ole=0.,0.,0.|DipoleDeriv=0.1360116,-0.0000019,0.,-0.0000019,0.0120588, 0.,0.,0.,-0.2708722,-0.0680076,-0.0785167,0.,-0.0591372,-0.0060274,0., 0.,0.,0.1354361,-0.068004,0.0785186,0.,0.0591391,-0.0060314,0.,0.,0.,0 .1354361,0.1360116,-0.0000019,0.,-0.0000019,0.0120589,0.,0.,0.,-0.2708 722,-0.0680076,-0.0785167,0.,-0.0591372,-0.0060274,0.,0.,0.,0.1354361, -0.068004,0.0785186,0.,0.0591391,-0.0060314,0.,0.,0.,0.1354361|Polar=2 0.3931401,0.0001428,30.7904237,0.,0.,8.5087938|PG=C02H [SGH(C2H4)]|NIm ag=0||0.64100108,0.00000377,0.88201738,0.,0.,0.10734738,-0.26685820,-0 .12520207,0.,0.27689077,-0.12154929,-0.13248242,0.,0.13684248,0.139208 45,0.,0.,-0.03604791,0.,0.,0.02413397,-0.26685107,0.12520547,0.,-0.017 09241,0.01390425,0.,0.27688291,0.12155269,-0.13248907,0.,-0.01390349,0 .01035703,0.,-0.13684600,0.13921588,0.,0.,-0.03604799,0.,0.,0.00241662 ,0.,0.,0.02413404,-0.11555813,-0.00000671,0.,0.00413278,-0.03015828,0. ,0.00413355,0.03015782,0.,0.64100108,-0.00000671,-0.58999319,0.,0.0016 7074,-0.01352595,0.,-0.00167121,-0.01352676,0.,0.00000377,0.88201738,0 .,0.,-0.04517574,0.,0.,0.00496212,0.,0.,0.00496214,0.,0.,0.10734738,0. 00413278,0.00167074,0.,0.00155793,0.00077659,0.,0.00136913,-0.00018425 ,0.,-0.26685820,-0.12520207,0.,0.27689077,-0.03015828,-0.01352595,0.,0 .00077659,-0.00501749,0.,0.00018425,0.00146037,0.,-0.12154929,-0.13248 242,0.,0.13684248,0.13920845,0.,0.,0.00496212,0.,0.,0.01320707,0.,0.,- 0.00867186,0.,0.,-0.03604791,0.,0.,0.02413397,0.00413355,-0.00167121,0 .,0.00136913,0.00018425,0.,0.00155789,-0.00077677,0.,-0.26685107,0.125 20547,0.,-0.01709241,0.01390425,0.,0.27688291,0.03015782,-0.01352676,0 .,-0.00018425,0.00146037,0.,-0.00077677,-0.00501745,0.,0.12155269,-0.1 3248907,0.,-0.01390349,0.01035703,0.,-0.13684600,0.13921588,0.,0.,0.00 496214,0.,0.,-0.00867186,0.,0.,0.01320707,0.,0.,-0.03604799,0.,0.,0.00 241662,0.,0.,0.02413404||0.00000023,-0.00029298,0.,-0.00021988,0.00006 240,0.,0.00021973,0.00006242,0.,-0.00000023,0.00029298,0.,0.00021988,- 0.00006240,0.,-0.00021973,-0.00006242,0.|||@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 02 13:46:04 2015.