Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4428. 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 17-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ethene_opt_am1.chk Default route: MaxDisk=10GB --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- ethene_opt_631g --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.03279 -0.54098 0. H -1.49962 -1.46869 0. H -3.10279 -0.54098 0. C -1.35751 0.63399 0. H -1.89068 1.5617 0. H -0.28751 0.63399 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 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-07 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 -2.032787 -0.540984 0.000000 2 1 0 -1.499623 -1.468689 0.000000 3 1 0 -3.102787 -0.540984 0.000000 4 6 0 -1.357513 0.633994 0.000000 5 1 0 -1.890676 1.561699 0.000000 6 1 0 -0.287513 0.633994 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 H 2.103938 2.427032 3.050630 1.070000 1.852234 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 0.677600 0.000000 2 1 0 0.924521 1.216266 0.000000 3 1 0 -0.927705 1.210764 0.000000 4 6 0 0.000000 -0.677600 0.000000 5 1 0 -0.924521 -1.216266 0.000000 6 1 0 0.927705 -1.210764 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.1648690 29.8053185 24.7569803 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.2134288320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) The electronic state of the initial guess is 1-AG. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. 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. Fock symm off for IB=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=2.15D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.300274429774E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21892 -0.81197 -0.59058 -0.51860 -0.44747 Alpha occ. eigenvalues -- -0.38217 Alpha virt. eigenvalues -- 0.04704 0.15890 0.16671 0.18830 0.20631 Alpha virt. eigenvalues -- 0.20973 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.220410 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.889433 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.890157 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.220410 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.889433 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890157 Mulliken charges: 1 1 C -0.220410 2 H 0.110567 3 H 0.109843 4 C -0.220410 5 H 0.110567 6 H 0.109843 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.721342883205D+01 E-N=-3.932219813087D+01 KE=-7.105196158519D+00 Symmetry AG KE=-3.880089563667D+00 Symmetry BG KE= 0.000000000000D+00 Symmetry AU KE=-6.529574332333D-01 Symmetry BU KE=-2.572149161618D+00 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 0.027697426 0.049306139 0.000000000 2 1 0.004975392 -0.019241881 0.000000000 3 1 -0.019402172 -0.005681743 0.000000000 4 6 -0.027697426 -0.049306139 0.000000000 5 1 -0.004975392 0.019241881 0.000000000 6 1 0.019402172 0.005681743 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.049306139 RMS 0.021087052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027752530 RMS 0.012706245 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 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.53930 R4 0.00000 0.00000 0.00000 0.37230 R5 0.00000 0.00000 0.00000 0.00000 0.37230 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 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 RFO step: Lambda=-6.32722289D-03 EMin= 2.68137380D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02483136 RMS(Int)= 0.00055219 Iteration 2 RMS(Cart)= 0.00063926 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.86D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01916 0.00000 0.05061 0.05061 2.07262 R2 2.02201 0.01940 0.00000 0.05124 0.05124 2.07325 R3 2.56096 -0.02775 0.00000 -0.05086 -0.05086 2.51009 R4 2.02201 0.01916 0.00000 0.05061 0.05061 2.07262 R5 2.02201 0.01940 0.00000 0.05124 0.05124 2.07325 A1 2.09241 -0.00738 0.00000 -0.04440 -0.04440 2.04802 A2 2.09836 0.00328 0.00000 0.01972 0.01972 2.11808 A3 2.09241 0.00410 0.00000 0.02468 0.02468 2.11709 A4 2.09836 0.00328 0.00000 0.01972 0.01972 2.11808 A5 2.09241 0.00410 0.00000 0.02468 0.02468 2.11709 A6 2.09241 -0.00738 0.00000 -0.04440 -0.04440 2.04802 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 0.027753 0.000450 NO RMS Force 0.012706 0.000300 NO Maximum Displacement 0.042371 0.001800 NO RMS Displacement 0.024905 0.001200 NO Predicted change in Energy=-3.223401D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.026899 -0.528845 0.000000 2 1 0 -1.500615 -1.491110 0.000000 3 1 0 -3.123719 -0.554355 0.000000 4 6 0 -1.363401 0.621855 0.000000 5 1 0 -1.889684 1.584120 0.000000 6 1 0 -0.266580 0.647365 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096781 0.000000 3 H 1.097117 1.874027 0.000000 4 C 1.328284 2.117415 2.117118 0.000000 5 H 2.117415 3.099744 2.468991 1.096781 0.000000 6 H 2.117118 2.468991 3.099576 1.097117 1.874027 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 0.664142 0.000000 2 1 0 0.936588 1.234871 0.000000 3 1 0 -0.937438 1.234121 0.000000 4 6 0 0.000000 -0.664142 0.000000 5 1 0 -0.936588 -1.234871 0.000000 6 1 0 0.937438 -1.234121 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.7843405 30.2085816 24.9334617 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1491991070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ethene_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000495 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (BU) (AG) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. 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. Fock symm off for IB=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=1.82D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.265497695708E-01 A.U. after 9 cycles NFock= 8 Conv=0.27D-08 -V/T= 1.0037 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 0.002263639 0.004452676 0.000000000 2 1 -0.002859591 -0.002190705 0.000000000 3 1 -0.000284836 -0.003618342 0.000000000 4 6 -0.002263639 -0.004452676 0.000000000 5 1 0.002859591 0.002190705 0.000000000 6 1 0.000284836 0.003618342 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004452676 RMS 0.002382817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004954876 RMS 0.002267877 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.48D-03 DEPred=-3.22D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 5.0454D-01 4.1242D-01 Trust test= 1.08D+00 RLast= 1.37D-01 DXMaxT set to 4.12D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37636 R2 0.00473 0.37772 R3 -0.01339 -0.01453 0.57058 R4 0.00406 0.00473 -0.01339 0.37636 R5 0.00473 0.00542 -0.01453 0.00473 0.37772 A1 0.01357 0.01365 -0.01877 0.01357 0.01365 A2 -0.00676 -0.00682 0.00950 -0.00676 -0.00682 A3 -0.00681 -0.00684 0.00928 -0.00681 -0.00684 A4 -0.00676 -0.00682 0.00950 -0.00676 -0.00682 A5 -0.00681 -0.00684 0.00928 -0.00681 -0.00684 A6 0.01357 0.01365 -0.01877 0.01357 0.01365 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 0.15292 A2 0.00324 0.15853 A3 0.00384 -0.00177 0.15793 A4 0.00324 -0.00147 -0.00177 0.15853 A5 0.00384 -0.00177 -0.00207 -0.00177 0.15793 A6 -0.00708 0.00324 0.00384 0.00324 0.00384 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 0.15292 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.12853 0.16000 Eigenvalues --- 0.16000 0.16002 0.37225 0.37230 0.37230 Eigenvalues --- 0.39368 0.57842 RFO step: Lambda=-4.96297623D-04 EMin= 2.68137380D-02 Quartic linear search produced a step of 0.12194. Iteration 1 RMS(Cart)= 0.02041762 RMS(Int)= 0.00019824 Iteration 2 RMS(Cart)= 0.00020050 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.68D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07262 0.00055 0.00617 -0.00067 0.00550 2.07811 R2 2.07325 0.00037 0.00625 -0.00125 0.00500 2.07825 R3 2.51009 0.00161 -0.00620 0.00570 -0.00050 2.50959 R4 2.07262 0.00055 0.00617 -0.00067 0.00550 2.07811 R5 2.07325 0.00037 0.00625 -0.00125 0.00500 2.07825 A1 2.04802 -0.00495 -0.00541 -0.03262 -0.03803 2.00999 A2 2.11808 0.00242 0.00240 0.01605 0.01845 2.13653 A3 2.11709 0.00253 0.00301 0.01657 0.01958 2.13667 A4 2.11808 0.00242 0.00240 0.01605 0.01845 2.13653 A5 2.11709 0.00253 0.00301 0.01657 0.01958 2.13667 A6 2.04802 -0.00495 -0.00541 -0.03262 -0.03803 2.00999 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 0.004955 0.000450 NO RMS Force 0.002268 0.000300 NO Maximum Displacement 0.039569 0.001800 NO RMS Displacement 0.020443 0.001200 NO Predicted change in Energy=-2.851805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.027046 -0.528607 0.000000 2 1 0 -1.517616 -1.503185 0.000000 3 1 0 -3.125818 -0.575294 0.000000 4 6 0 -1.363254 0.621618 0.000000 5 1 0 -1.872684 1.596195 0.000000 6 1 0 -0.264482 0.668304 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099691 0.000000 3 H 1.099764 1.856689 0.000000 4 C 1.328020 2.130402 2.130547 0.000000 5 H 2.130402 3.119652 2.507132 1.099691 0.000000 6 H 2.130547 2.507132 3.119901 1.099764 1.856689 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 0.664010 0.000000 2 1 0 0.928356 1.253480 0.000000 3 1 0 -0.928333 1.253652 0.000000 4 6 0 0.000000 -0.664010 0.000000 5 1 0 -0.928356 -1.253480 0.000000 6 1 0 0.928333 -1.253652 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 145.4633501 29.8745318 24.7844301 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1178269613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ethene_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000130 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. 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. Fock symm off for IB=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=6.14D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.262174477476E-01 A.U. after 8 cycles NFock= 7 Conv=0.42D-08 -V/T= 1.0037 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 0.001167328 0.002060926 0.000000000 2 1 -0.001200302 0.000717875 0.000000000 3 1 0.001274897 -0.000665833 0.000000000 4 6 -0.001167328 -0.002060926 0.000000000 5 1 0.001200302 -0.000717875 0.000000000 6 1 -0.001274897 0.000665833 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002060926 RMS 0.001034668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002450842 RMS 0.000999387 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 Update second derivatives using D2CorX and points 1 2 3 DE= -3.32D-04 DEPred=-2.85D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 6.9361D-01 2.0014D-01 Trust test= 1.17D+00 RLast= 6.67D-02 DXMaxT set to 4.12D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38883 R2 0.01712 0.39001 R3 0.00029 -0.00133 0.57959 R4 0.01653 0.01712 0.00029 0.38883 R5 0.01712 0.01770 -0.00133 0.01712 0.39001 A1 0.00577 0.00539 -0.03826 0.00577 0.00539 A2 -0.00315 -0.00297 0.01882 -0.00315 -0.00297 A3 -0.00262 -0.00241 0.01944 -0.00262 -0.00241 A4 -0.00315 -0.00297 0.01882 -0.00315 -0.00297 A5 -0.00262 -0.00241 0.01944 -0.00262 -0.00241 A6 0.00577 0.00539 -0.03826 0.00577 0.00539 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 0.14249 A2 0.00849 0.15589 A3 0.00902 -0.00438 0.15536 A4 0.00849 -0.00411 -0.00438 0.15589 A5 0.00902 -0.00438 -0.00464 -0.00438 0.15536 A6 -0.01751 0.00849 0.00902 0.00849 0.00902 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 0.14249 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.09728 0.16000 Eigenvalues --- 0.16000 0.16002 0.37228 0.37230 0.37230 Eigenvalues --- 0.44175 0.58882 RFO step: Lambda=-4.40619440D-05 EMin= 2.68137380D-02 Quartic linear search produced a step of 0.18642. Iteration 1 RMS(Cart)= 0.00517500 RMS(Int)= 0.00001755 Iteration 2 RMS(Cart)= 0.00001812 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.35D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07811 -0.00119 0.00102 -0.00328 -0.00225 2.07586 R2 2.07825 -0.00125 0.00093 -0.00338 -0.00244 2.07581 R3 2.50959 -0.00245 -0.00009 -0.00635 -0.00645 2.50315 R4 2.07811 -0.00119 0.00102 -0.00328 -0.00225 2.07586 R5 2.07825 -0.00125 0.00093 -0.00338 -0.00244 2.07581 A1 2.00999 -0.00100 -0.00709 -0.00406 -0.01115 1.99884 A2 2.13653 0.00051 0.00344 0.00213 0.00557 2.14210 A3 2.13667 0.00049 0.00365 0.00193 0.00558 2.14225 A4 2.13653 0.00051 0.00344 0.00213 0.00557 2.14210 A5 2.13667 0.00049 0.00365 0.00193 0.00558 2.14225 A6 2.00999 -0.00100 -0.00709 -0.00406 -0.01115 1.99884 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 0.002451 0.000450 NO RMS Force 0.000999 0.000300 NO Maximum Displacement 0.009739 0.001800 NO RMS Displacement 0.005177 0.001200 NO Predicted change in Energy=-3.044884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.026202 -0.527125 0.000000 2 1 0 -1.522769 -1.503473 0.000000 3 1 0 -3.123405 -0.579868 0.000000 4 6 0 -1.364098 0.620136 0.000000 5 1 0 -1.867530 1.596483 0.000000 6 1 0 -0.266895 0.672878 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098498 0.000000 3 H 1.098470 1.847994 0.000000 4 C 1.324609 2.129528 2.129594 0.000000 5 H 2.129528 3.119068 2.512713 1.098498 0.000000 6 H 2.129594 2.512713 3.119138 1.098470 1.847994 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 0.662305 0.000000 2 1 0 0.924055 1.256292 0.000000 3 1 0 -0.923938 1.256421 0.000000 4 6 0 0.000000 -0.662305 0.000000 5 1 0 -0.924055 -1.256292 0.000000 6 1 0 0.923938 -1.256421 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8355217 29.9206114 24.8557632 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1348727499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ethene_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000005 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. 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. Fock symm off for IB=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=3.30D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.261927123342E-01 A.U. after 7 cycles NFock= 6 Conv=0.89D-08 -V/T= 1.0037 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 -0.000978645 -0.001755111 0.000000000 2 1 -0.000045104 0.000060435 0.000000000 3 1 0.000062443 -0.000000509 0.000000000 4 6 0.000978645 0.001755111 0.000000000 5 1 0.000045104 -0.000060435 0.000000000 6 1 -0.000062443 0.000000509 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001755111 RMS 0.000670634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001948729 RMS 0.000504453 Search for a local minimum. Step number 4 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 4 DE= -2.47D-05 DEPred=-3.04D-05 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 6.9361D-01 6.2704D-02 Trust test= 8.12D-01 RLast= 2.09D-02 DXMaxT set to 4.12D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37745 R2 0.00558 0.37833 R3 0.01381 0.01380 0.74947 R4 0.00515 0.00558 0.01381 0.37745 R5 0.00558 0.00603 0.01380 0.00558 0.37833 A1 0.00417 0.00387 -0.01676 0.00417 0.00387 A2 -0.00209 -0.00195 0.00847 -0.00209 -0.00195 A3 -0.00208 -0.00193 0.00829 -0.00208 -0.00193 A4 -0.00209 -0.00195 0.00847 -0.00209 -0.00195 A5 -0.00208 -0.00193 0.00829 -0.00208 -0.00193 A6 0.00417 0.00387 -0.01676 0.00417 0.00387 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 0.13847 A2 0.01063 0.15476 A3 0.01090 -0.00538 0.15448 A4 0.01063 -0.00524 -0.00538 0.15476 A5 0.01090 -0.00538 -0.00552 -0.00538 0.15448 A6 -0.02153 0.01063 0.01090 0.01063 0.01090 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 0.13847 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 1 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.09336 0.16000 Eigenvalues --- 0.16000 0.16000 0.37229 0.37230 0.37230 Eigenvalues --- 0.39340 0.75279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.44727357D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84051 0.15949 Iteration 1 RMS(Cart)= 0.00064521 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.97D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07586 -0.00007 0.00036 -0.00065 -0.00030 2.07557 R2 2.07581 -0.00006 0.00039 -0.00065 -0.00026 2.07555 R3 2.50315 0.00195 0.00103 0.00162 0.00265 2.50580 R4 2.07586 -0.00007 0.00036 -0.00065 -0.00030 2.07557 R5 2.07581 -0.00006 0.00039 -0.00065 -0.00026 2.07555 A1 1.99884 -0.00001 0.00178 -0.00138 0.00040 1.99923 A2 2.14210 0.00001 -0.00089 0.00075 -0.00014 2.14196 A3 2.14225 0.00000 -0.00089 0.00063 -0.00026 2.14200 A4 2.14210 0.00001 -0.00089 0.00075 -0.00014 2.14196 A5 2.14225 0.00000 -0.00089 0.00063 -0.00026 2.14200 A6 1.99884 -0.00001 0.00178 -0.00138 0.00040 1.99923 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 0.001949 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.001169 0.001800 YES RMS Displacement 0.000645 0.001200 YES Predicted change in Energy=-2.612086D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.026531 -0.527744 0.000000 2 1 0 -1.522996 -1.503863 0.000000 3 1 0 -3.123608 -0.580240 0.000000 4 6 0 -1.363769 0.620754 0.000000 5 1 0 -1.867303 1.596873 0.000000 6 1 0 -0.266692 0.673250 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 2.130575 2.130592 0.000000 5 H 2.130575 3.119794 2.513587 1.098342 0.000000 6 H 2.130592 2.513587 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): 146.8373701 29.8733708 24.8232065 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1299059082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ethene_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. 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. Fock symm off for IB=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=6.73D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.261902736654E-01 A.U. after 7 cycles NFock= 6 Conv=0.15D-08 -V/T= 1.0037 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 0.000045284 0.000060332 0.000000000 2 1 0.000006746 0.000046877 0.000000000 3 1 0.000032408 0.000031398 0.000000000 4 6 -0.000045284 -0.000060332 0.000000000 5 1 -0.000006746 -0.000046877 0.000000000 6 1 -0.000032408 -0.000031398 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060332 RMS 0.000033283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162256 RMS 0.000049217 Search for a local minimum. Step number 5 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 4 5 DE= -2.44D-06 DEPred=-2.61D-06 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 2.79D-03 DXNew= 6.9361D-01 8.3808D-03 Trust test= 9.34D-01 RLast= 2.79D-03 DXMaxT set to 4.12D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37560 R2 0.00400 0.37701 R3 0.02876 0.02706 0.82469 R4 0.00330 0.00400 0.02876 0.37560 R5 0.00400 0.00471 0.02706 0.00400 0.37701 A1 0.00167 0.00143 -0.03432 0.00167 0.00143 A2 -0.00066 -0.00056 0.01639 -0.00066 -0.00056 A3 -0.00101 -0.00087 0.01793 -0.00101 -0.00087 A4 -0.00066 -0.00056 0.01639 -0.00066 -0.00056 A5 -0.00101 -0.00087 0.01793 -0.00101 -0.00087 A6 0.00167 0.00143 -0.03432 0.00167 0.00143 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 0.14190 A2 0.00896 0.15555 A3 0.00914 -0.00452 0.15537 A4 0.00896 -0.00445 -0.00452 0.15555 A5 0.00914 -0.00452 -0.00463 -0.00452 0.15537 A6 -0.01810 0.00896 0.00914 0.00896 0.00914 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 0.14190 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 1 1 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.10046 0.15996 Eigenvalues --- 0.16000 0.16000 0.37206 0.37230 0.37230 Eigenvalues --- 0.38211 0.83639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.78050863D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91017 0.07610 0.01373 Iteration 1 RMS(Cart)= 0.00021998 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.32D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07557 -0.00004 0.00006 -0.00015 -0.00009 2.07547 R2 2.07555 -0.00003 0.00006 -0.00014 -0.00008 2.07547 R3 2.50580 -0.00016 -0.00015 0.00001 -0.00014 2.50565 R4 2.07557 -0.00004 0.00006 -0.00015 -0.00009 2.07547 R5 2.07555 -0.00003 0.00006 -0.00014 -0.00008 2.07547 A1 1.99923 0.00004 0.00012 0.00021 0.00033 1.99956 A2 2.14196 -0.00002 -0.00006 -0.00009 -0.00015 2.14180 A3 2.14200 -0.00002 -0.00005 -0.00013 -0.00018 2.14182 A4 2.14196 -0.00002 -0.00006 -0.00009 -0.00015 2.14180 A5 2.14200 -0.00002 -0.00005 -0.00013 -0.00018 2.14182 A6 1.99923 0.00004 0.00012 0.00021 0.00033 1.99956 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 0.000162 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000414 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-3.787282D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,4) 1.326 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0983 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.5476 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.725 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.7274 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.725 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.7274 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5476 -DE/DX = 0.0 ! ! 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 -2.026531 -0.527744 0.000000 2 1 0 -1.522996 -1.503863 0.000000 3 1 0 -3.123608 -0.580240 0.000000 4 6 0 -1.363769 0.620754 0.000000 5 1 0 -1.867303 1.596873 0.000000 6 1 0 -0.266692 0.673250 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 2.130575 2.130592 0.000000 5 H 2.130575 3.119794 2.513587 1.098342 0.000000 6 H 2.130592 2.513587 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): 146.8373701 29.8733708 24.8232065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21841 -0.80442 -0.58039 -0.52564 -0.43495 Alpha occ. eigenvalues -- -0.38775 Alpha virt. eigenvalues -- 0.05284 0.14737 0.16157 0.18681 0.20428 Alpha virt. eigenvalues -- 0.21285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217963 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891021 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891016 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217963 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891021 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891016 Mulliken charges: 1 1 C -0.217963 2 H 0.108979 3 H 0.108984 4 C -0.217963 5 H 0.108979 6 H 0.108984 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.712990590821D+01 E-N=-3.921967925500D+01 KE=-7.084643440157D+00 Symmetry AG KE=-3.878553654490D+00 Symmetry BG KE=-1.456716447131D-17 Symmetry AU KE=-6.601478943114D-01 Symmetry BU KE=-2.545941891356D+00 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RAM1|ZDO|C2H4|ML4111|17-Mar-2014|0 ||# opt am1 geom=connectivity||ethene_opt_631g||0,1|C,-2.0265308827,-0 .5277441054,0.|H,-1.5229963768,-1.5038630428,0.|H,-3.1236078382,-0.580 2395917,0.|C,-1.3637685673,0.6207542054,0.|H,-1.8673030732,1.596873142 8,0.|H,-0.2666916118,0.6732496917,0.||Version=EM64W-G09RevD.01|State=1 -AG|HF=0.0261903|RMSD=1.522e-009|RMSF=3.328e-005|Dipole=0.,0.,0.|PG=C0 2H [SGH(C2H4)]||@ SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 15:23:52 2014.