Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11700. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\ethene opt AM1 .chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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=1,75=-5,135=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.31606 0.90674 0. H -2.7829 -0.02097 0. H -4.38606 0.90674 0. C -2.64079 2.08171 0. H -3.17395 3.00942 0. H -1.57079 2.08171 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.2269 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.8865 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.2269 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 119.8865 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= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.316062 0.906736 0.000000 2 1 0 -2.782898 -0.020969 0.000000 3 1 0 -4.386062 0.906736 0.000000 4 6 0 -2.640788 2.081713 0.000000 5 1 0 -3.173952 3.009418 0.000000 6 1 0 -1.570788 2.081713 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 29.8053188 24.7569806 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 27.2134288684 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) = 0.300274425166E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=867435. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. LinEq1: Iter= 0 NonCon= 9 RMS=4.00D-02 Max=1.51D-01 NDo= 9 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=4.02D-03 Max=2.04D-02 NDo= 12 LinEq1: Iter= 2 NonCon= 9 RMS=4.93D-04 Max=1.85D-03 NDo= 12 LinEq1: Iter= 3 NonCon= 9 RMS=2.73D-05 Max=1.05D-04 NDo= 12 LinEq1: Iter= 4 NonCon= 9 RMS=2.30D-06 Max=1.12D-05 NDo= 12 LinEq1: Iter= 5 NonCon= 9 RMS=1.55D-07 Max=4.72D-07 NDo= 12 LinEq1: Iter= 6 NonCon= 3 RMS=1.60D-08 Max=5.31D-08 NDo= 12 LinEq1: Iter= 7 NonCon= 0 RMS=1.10D-09 Max=2.92D-09 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. 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) (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 APT 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 APT charges = 0.00000 APT 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= 2.721342886837D+01 E-N=-3.932219818422D+01 KE=-7.105196165205D+00 Symmetry AG KE=-3.880089568442D+00 Symmetry BG KE= 0.000000000000D+00 Symmetry AU KE=-6.529574354108D-01 Symmetry BU KE=-2.572149161353D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 8.856 0.013 21.851 0.000 0.000 2.627 Calling FoFJK, ICntrl= 100147 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 0.027697421 0.049306129 0.000000000 2 1 0.004975392 -0.019241882 0.000000000 3 1 -0.019402172 -0.005681744 0.000000000 4 6 -0.027697421 -0.049306129 0.000000000 5 1 -0.004975392 0.019241882 0.000000000 6 1 0.019402172 0.005681744 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.049306129 RMS 0.021087049 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027752518 RMS 0.012706244 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 -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.40921 R2 0.01569 0.40922 R3 0.02645 0.02655 0.73484 R4 0.00024 0.00067 0.02645 0.40921 R5 0.00067 0.00024 0.02655 0.01569 0.40922 A1 0.00573 0.00572 -0.03526 -0.00088 -0.00087 A2 0.01593 -0.02174 0.01754 0.00179 -0.00093 A3 -0.02166 0.01602 0.01772 -0.00091 0.00181 A4 0.00179 -0.00093 0.01754 0.01593 -0.02174 A5 -0.00091 0.00181 0.01772 -0.02166 0.01602 A6 -0.00088 -0.00087 -0.03526 0.00573 0.00572 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 0.06735 A2 -0.03354 0.08177 A3 -0.03381 -0.04823 0.08203 A4 -0.00164 0.00510 -0.00347 0.08177 A5 -0.00165 -0.00347 0.00512 -0.04823 0.08203 A6 0.00329 -0.00164 -0.00165 -0.03354 -0.03381 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 0.06735 D1 0.00000 0.03672 D2 0.00000 0.00543 0.02815 D3 0.00000 0.00543 -0.01724 0.02815 D4 0.00000 -0.02586 0.00549 0.00549 0.03683 ITU= 0 Eigenvalues --- 0.02184 0.04539 0.06264 0.09569 0.09952 Eigenvalues --- 0.11714 0.13244 0.39837 0.39936 0.41802 Eigenvalues --- 0.42439 0.74908 RFO step: Lambda=-7.32742606D-03 EMin= 2.18354272D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03891643 RMS(Int)= 0.00135885 Iteration 2 RMS(Cart)= 0.00149610 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.15D-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 0.04942 0.04942 2.07143 R2 2.02201 0.01940 0.00000 0.04949 0.04949 2.07150 R3 2.56096 -0.02775 0.00000 -0.05688 -0.05688 2.50408 R4 2.02201 0.01916 0.00000 0.04942 0.04942 2.07143 R5 2.02201 0.01940 0.00000 0.04949 0.04949 2.07150 A1 2.09241 -0.00738 0.00000 -0.08712 -0.08712 2.00530 A2 2.09836 0.00328 0.00000 0.04087 0.04087 2.13923 A3 2.09241 0.00410 0.00000 0.04624 0.04624 2.13866 A4 2.09836 0.00328 0.00000 0.04087 0.04087 2.13923 A5 2.09241 0.00410 0.00000 0.04624 0.04624 2.13866 A6 2.09241 -0.00738 0.00000 -0.08712 -0.08712 2.00530 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 0.066873 0.001800 NO RMS Displacement 0.039390 0.001200 NO Predicted change in Energy=-3.794931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.309465 0.920302 0.000000 2 1 0 -2.804085 -0.052397 0.000000 3 1 0 -4.404561 0.871348 0.000000 4 6 0 -2.647385 2.068146 0.000000 5 1 0 -3.152765 3.040846 0.000000 6 1 0 -1.552289 2.117101 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096154 0.000000 3 H 1.096190 1.847926 0.000000 4 C 1.325102 2.126326 2.126028 0.000000 5 H 2.126326 3.112834 2.504739 1.096154 0.000000 6 H 2.126028 2.504739 3.112452 1.096190 1.847926 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 0.662551 0.000000 2 1 0 0.923780 1.252623 0.000000 3 1 0 -0.924146 1.252116 0.000000 4 6 0 0.000000 -0.662551 0.000000 5 1 0 -0.923780 -1.252623 0.000000 6 1 0 0.924146 -1.252116 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8462607 29.9782663 24.8958466 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 27.1488380927 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\ethene opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000548 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=2.61D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.262094392402E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-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 -0.000025161 0.000109151 0.000000000 2 1 0.000315962 -0.001540210 0.000000000 3 1 -0.001489927 -0.000531829 0.000000000 4 6 0.000025161 -0.000109151 0.000000000 5 1 -0.000315962 0.001540210 0.000000000 6 1 0.001489927 0.000531829 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001540210 RMS 0.000744413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002299451 RMS 0.001019328 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= -3.82D-03 DEPred=-3.79D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 5.0454D-01 5.6775D-01 Trust test= 1.01D+00 RLast= 1.89D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.40371 R2 0.01015 0.40365 R3 0.02339 0.02339 0.75814 R4 -0.00526 -0.00487 0.02339 0.40371 R5 -0.00487 -0.00533 0.02339 0.01015 0.40365 A1 0.00661 0.00660 -0.03230 0.00001 0.00000 A2 0.01559 -0.02208 0.01616 0.00144 -0.00128 A3 -0.02220 0.01549 0.01615 -0.00145 0.00127 A4 0.00144 -0.00128 0.01616 0.01559 -0.02208 A5 -0.00145 0.00127 0.01615 -0.02220 0.01549 A6 0.00001 0.00000 -0.03230 0.00661 0.00660 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 0.06745 A2 -0.03360 0.08180 A3 -0.03385 -0.04820 0.08205 A4 -0.00170 0.00514 -0.00344 0.08180 A5 -0.00169 -0.00344 0.00513 -0.04820 0.08205 A6 0.00339 -0.00170 -0.00169 -0.03360 -0.03385 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 0.06745 D1 0.00000 0.03672 D2 0.00000 0.00543 0.02815 D3 0.00000 0.00543 -0.01724 0.02815 D4 0.00000 -0.02586 0.00549 0.00549 0.03683 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02184 0.04539 0.06264 0.09569 0.10071 Eigenvalues --- 0.11714 0.13243 0.39837 0.39873 0.39938 Eigenvalues --- 0.42439 0.76862 RFO step: Lambda=-2.22363572D-05 EMin= 2.18354272D-02 Quartic linear search produced a step of 0.04765. Iteration 1 RMS(Cart)= 0.00415568 RMS(Int)= 0.00000656 Iteration 2 RMS(Cart)= 0.00000726 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.38D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07143 0.00151 0.00236 0.00147 0.00382 2.07525 R2 2.07150 0.00151 0.00236 0.00141 0.00377 2.07527 R3 2.50408 0.00230 -0.00271 0.00453 0.00182 2.50590 R4 2.07143 0.00151 0.00236 0.00147 0.00382 2.07525 R5 2.07150 0.00151 0.00236 0.00141 0.00377 2.07527 A1 2.00530 -0.00062 -0.00415 -0.00165 -0.00581 1.99949 A2 2.13923 0.00027 0.00195 0.00068 0.00263 2.14186 A3 2.13866 0.00035 0.00220 0.00097 0.00317 2.14183 A4 2.13923 0.00027 0.00195 0.00068 0.00263 2.14186 A5 2.13866 0.00035 0.00220 0.00097 0.00317 2.14183 A6 2.00530 -0.00062 -0.00415 -0.00165 -0.00581 1.99949 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 0.002299 0.000450 NO RMS Force 0.001019 0.000300 NO Maximum Displacement 0.007085 0.001800 NO RMS Displacement 0.004158 0.001200 NO Predicted change in Energy=-1.886715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.309801 0.919942 0.000000 2 1 0 -2.806216 -0.055966 0.000000 3 1 0 -4.406736 0.867599 0.000000 4 6 0 -2.647049 2.068507 0.000000 5 1 0 -3.150634 3.044415 0.000000 6 1 0 -1.550114 2.120850 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098177 0.000000 3 H 1.098183 1.847873 0.000000 4 C 1.326063 2.130428 2.130418 0.000000 5 H 2.130428 3.119453 2.513230 1.098177 0.000000 6 H 2.130418 2.513230 3.119444 1.098183 1.847873 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 0.663031 0.000000 2 1 0 0.923926 1.256625 0.000000 3 1 0 -0.923947 1.256604 0.000000 4 6 0 0.000000 -0.663031 0.000000 5 1 0 -0.923926 -1.256625 0.000000 6 1 0 0.923947 -1.256604 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8546551 29.8750832 24.8248828 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 27.1306938724 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\ethene opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000059 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=5.88D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.261902888288E-01 A.U. after 7 cycles NFock= 6 Conv=0.55D-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 0.000115569 0.000211442 0.000000000 2 1 0.000045884 -0.000057913 0.000000000 3 1 -0.000070126 0.000009464 0.000000000 4 6 -0.000115569 -0.000211442 0.000000000 5 1 -0.000045884 0.000057913 0.000000000 6 1 0.000070126 -0.000009464 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211442 RMS 0.000087261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186819 RMS 0.000061188 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= -1.92D-05 DEPred=-1.89D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 8.4853D-01 3.8221D-02 Trust test= 1.02D+00 RLast= 1.27D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.39857 R2 0.00513 0.39874 R3 0.02793 0.02810 0.78289 R4 -0.01040 -0.00989 0.02793 0.39857 R5 -0.00989 -0.01024 0.02810 0.00513 0.39874 A1 0.00707 0.00700 -0.03671 0.00046 0.00041 A2 0.01548 -0.02217 0.01825 0.00133 -0.00136 A3 -0.02254 0.01517 0.01847 -0.00180 0.00095 A4 0.00133 -0.00136 0.01825 0.01548 -0.02217 A5 -0.00180 0.00095 0.01847 -0.02254 0.01517 A6 0.00046 0.00041 -0.03671 0.00707 0.00700 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 0.06799 A2 -0.03388 0.08194 A3 -0.03411 -0.04806 0.08217 A4 -0.00198 0.00528 -0.00330 0.08194 A5 -0.00195 -0.00330 0.00525 -0.04806 0.08217 A6 0.00393 -0.00198 -0.00195 -0.03388 -0.03411 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 0.06799 D1 0.00000 0.03672 D2 0.00000 0.00543 0.02815 D3 0.00000 0.00543 -0.01724 0.02815 D4 0.00000 -0.02586 0.00549 0.00549 0.03683 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02184 0.04539 0.06264 0.09569 0.10077 Eigenvalues --- 0.11714 0.13242 0.37752 0.39837 0.39936 Eigenvalues --- 0.42439 0.79605 RFO step: Lambda=-1.04758717D-07 EMin= 2.18354272D-02 Quartic linear search produced a step of 0.01112. Iteration 1 RMS(Cart)= 0.00012021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.82D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07525 0.00007 0.00004 0.00017 0.00021 2.07546 R2 2.07527 0.00007 0.00004 0.00016 0.00020 2.07546 R3 2.50590 -0.00019 0.00002 -0.00028 -0.00026 2.50564 R4 2.07525 0.00007 0.00004 0.00017 0.00021 2.07546 R5 2.07527 0.00007 0.00004 0.00016 0.00020 2.07546 A1 1.99949 0.00002 -0.00006 0.00012 0.00006 1.99955 A2 2.14186 -0.00001 0.00003 -0.00007 -0.00004 2.14182 A3 2.14183 -0.00001 0.00004 -0.00005 -0.00001 2.14182 A4 2.14186 -0.00001 0.00003 -0.00007 -0.00004 2.14182 A5 2.14183 -0.00001 0.00004 -0.00005 -0.00001 2.14182 A6 1.99949 0.00002 -0.00006 0.00012 0.00006 1.99955 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 0.000187 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000211 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-5.468336D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0982 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0982 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.3261 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0982 -DE/DX = 0.0001 ! ! R5 R(4,6) 1.0982 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 114.5625 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.7195 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.718 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.7195 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.718 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5625 -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 -3.309801 0.919942 0.000000 2 1 0 -2.806216 -0.055966 0.000000 3 1 0 -4.406736 0.867599 0.000000 4 6 0 -2.647049 2.068507 0.000000 5 1 0 -3.150634 3.044415 0.000000 6 1 0 -1.550114 2.120850 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098177 0.000000 3 H 1.098183 1.847873 0.000000 4 C 1.326063 2.130428 2.130418 0.000000 5 H 2.130428 3.119453 2.513230 1.098177 0.000000 6 H 2.130418 2.513230 3.119444 1.098183 1.847873 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 0.663031 0.000000 2 1 0 0.923926 1.256625 0.000000 3 1 0 -0.923947 1.256604 0.000000 4 6 0 0.000000 -0.663031 0.000000 5 1 0 -0.923926 -1.256625 0.000000 6 1 0 0.923947 -1.256604 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8546551 29.8750832 24.8248828 ********************************************************************** 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 -- -1.21846 -0.80447 -0.58044 -0.52564 -0.43499 Alpha occ. eigenvalues -- -0.38774 Alpha virt. eigenvalues -- 0.05282 0.14742 0.16160 0.18683 0.20431 Alpha virt. eigenvalues -- 0.21283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217955 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 0.891024 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217955 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 0.891024 Mulliken charges: 1 1 C -0.217955 2 H 0.108979 3 H 0.108976 4 C -0.217955 5 H 0.108979 6 H 0.108976 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= 2.713069387235D+01 E-N=-3.922068744616D+01 KE=-7.084842973796D+00 Symmetry AG KE=-3.878631114594D+00 Symmetry BG KE= 0.000000000000D+00 Symmetry AU KE=-6.601354158473D-01 Symmetry BU KE=-2.546076443355D+00 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RAM1|ZDO|C2H4|HW2413|27-Nov-2015|0 ||# opt=calcfc freq am1 geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|C,-3.3098008633,0.9199416058,0.|H,-2.8062163919, -0.0559662221,0.|H,-4.4067361054,0.8675986221,0.|C,-2.6470491067,2.068 5071642,0.|H,-3.1506335781,3.0444149921,0.|H,-1.5501138646,2.120850147 9,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=0.0261903|RMSD=5.523e-009 |RMSF=8.726e-005|Dipole=0.,0.,0.|PG=C02H [SGH(C2H4)]||@ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 15:03:37 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\ethene opt AM1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.3098008633,0.9199416058,0. H,0,-2.8062163919,-0.0559662221,0. H,0,-4.4067361054,0.8675986221,0. C,0,-2.6470491067,2.0685071642,0. H,0,-3.1506335781,3.0444149921,0. H,0,-1.5501138646,2.1208501479,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0982 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3261 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0982 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.5625 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.7195 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.718 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 122.7195 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 122.718 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.5625 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 -3.309801 0.919942 0.000000 2 1 0 -2.806216 -0.055966 0.000000 3 1 0 -4.406736 0.867599 0.000000 4 6 0 -2.647049 2.068507 0.000000 5 1 0 -3.150634 3.044415 0.000000 6 1 0 -1.550114 2.120850 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098177 0.000000 3 H 1.098183 1.847873 0.000000 4 C 1.326063 2.130428 2.130418 0.000000 5 H 2.130428 3.119453 2.513230 1.098177 0.000000 6 H 2.130418 2.513230 3.119444 1.098183 1.847873 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 0.663031 0.000000 2 1 0 0.923926 1.256625 0.000000 3 1 0 -0.923947 1.256604 0.000000 4 6 0 0.000000 -0.663031 0.000000 5 1 0 -0.923926 -1.256625 0.000000 6 1 0 0.923947 -1.256604 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8546551 29.8750832 24.8248828 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 27.1306938724 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\ethene opt AM1.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) (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. SCF Done: E(RAM1) = 0.261902888289E-01 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 1.0037 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=867471. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=5.56D-01 Max=2.84D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=5.27D-02 Max=2.37D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 11 RMS=5.01D-03 Max=1.64D-02 NDo= 12 LinEq1: Iter= 3 NonCon= 11 RMS=4.50D-04 Max=1.93D-03 NDo= 12 LinEq1: Iter= 4 NonCon= 11 RMS=2.98D-05 Max=1.20D-04 NDo= 12 LinEq1: Iter= 5 NonCon= 11 RMS=2.18D-06 Max=7.73D-06 NDo= 12 LinEq1: Iter= 6 NonCon= 4 RMS=2.23D-07 Max=8.72D-07 NDo= 12 LinEq1: Iter= 7 NonCon= 1 RMS=1.00D-08 Max=5.32D-08 NDo= 12 LinEq1: Iter= 8 NonCon= 0 RMS=9.57D-14 Max=4.98D-13 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 16.66 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) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21846 -0.80447 -0.58044 -0.52564 -0.43499 Alpha occ. eigenvalues -- -0.38774 Alpha virt. eigenvalues -- 0.05282 0.14742 0.16160 0.18683 0.20431 Alpha virt. eigenvalues -- 0.21283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217955 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 0.891024 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217955 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 0.891024 Mulliken charges: 1 1 C -0.217955 2 H 0.108979 3 H 0.108976 4 C -0.217955 5 H 0.108979 6 H 0.108976 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 -0.174852 2 H 0.087428 3 H 0.087424 4 C -0.174852 5 H 0.087428 6 H 0.087424 Sum of APT charges = 0.00000 APT 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= 2.713069387235D+01 E-N=-3.922068744918D+01 KE=-7.084842972975D+00 Symmetry AG KE=-3.878631114378D+00 Symmetry BG KE= 1.456771325869D-17 Symmetry AU KE=-6.601354158473D-01 Symmetry BU KE=-2.546076442749D+00 Exact polarizability: 15.926 0.000 30.474 0.000 0.000 3.581 Approx polarizability: 9.231 0.000 21.933 0.000 0.000 2.540 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 --- -31.7364 -6.4714 -0.0003 -0.0002 -0.0001 12.4699 Low frequencies --- 833.9258 873.5859 1055.7818 Diagonal vibrational polarizability: 0.0546755 0.1193454 2.3013547 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 AU BG Frequencies -- 833.9258 873.5859 1055.7817 Red. masses -- 1.0495 1.0078 1.5380 Frc consts -- 0.4300 0.4532 1.0101 IR Inten -- 0.6117 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 1 0.26 -0.43 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 3 1 0.26 0.43 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 4 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 5 1 0.26 -0.43 0.00 0.00 0.00 0.50 0.00 0.00 0.49 6 1 0.26 0.43 0.00 0.00 0.00 -0.50 0.00 0.00 0.49 4 5 6 AU AG AG Frequencies -- 1067.1536 1166.9861 1387.6439 Red. masses -- 1.1607 1.5765 1.0161 Frc consts -- 0.7788 1.2650 1.1528 IR Inten -- 97.3878 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.16 0.00 0.00 0.00 0.02 0.00 2 1 0.00 0.00 0.50 -0.17 0.46 0.00 -0.25 0.43 0.00 3 1 0.00 0.00 0.50 -0.17 -0.46 0.00 0.25 0.43 0.00 4 6 0.00 0.00 -0.08 -0.16 0.00 0.00 0.00 -0.02 0.00 5 1 0.00 0.00 0.50 0.17 -0.46 0.00 0.25 -0.43 0.00 6 1 0.00 0.00 0.50 0.17 0.46 0.00 -0.25 -0.43 0.00 7 8 9 BU AG AG Frequencies -- 1412.0949 1826.3237 3153.5008 Red. masses -- 1.1090 7.1886 1.0961 Frc consts -- 1.3028 14.1270 6.4223 IR Inten -- 1.8609 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.53 0.00 -0.06 0.00 0.00 2 1 0.29 -0.40 0.00 0.33 0.05 0.00 0.41 0.28 0.00 3 1 -0.29 -0.40 0.00 -0.33 0.05 0.00 0.41 -0.28 0.00 4 6 0.00 0.07 0.00 0.00 -0.53 0.00 0.06 0.00 0.00 5 1 0.29 -0.40 0.00 -0.33 -0.05 0.00 -0.41 -0.28 0.00 6 1 -0.29 -0.40 0.00 0.33 -0.05 0.00 -0.41 0.28 0.00 10 11 12 BU AG BU Frequencies -- 3185.9702 3210.2082 3217.8190 Red. masses -- 1.1100 1.0587 1.0504 Frc consts -- 6.6381 6.4281 6.4082 IR Inten -- 11.6945 0.0000 36.2561 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 2 1 -0.41 -0.29 0.00 -0.43 -0.26 0.00 0.42 0.26 0.00 3 1 -0.41 0.29 0.00 0.43 -0.26 0.00 -0.42 0.26 0.00 4 6 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 5 1 -0.41 -0.29 0.00 0.43 0.26 0.00 0.42 0.26 0.00 6 1 -0.41 0.29 0.00 -0.43 0.26 0.00 -0.42 0.26 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 -- 12.28930 60.40958 72.69888 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) 7.04790 1.43378 1.19141 Rotational constants (GHZ): 146.85466 29.87508 24.82488 Zero-point vibrational energy 133927.9 (Joules/Mol) 32.00953 (Kcal/Mol) Vibrational temperatures: 1199.83 1256.89 1519.03 1535.39 1679.03 (Kelvin) 1996.51 2031.69 2627.67 4537.18 4583.89 4618.77 4629.72 Zero-point correction= 0.051010 (Hartree/Particle) Thermal correction to Energy= 0.054065 Thermal correction to Enthalpy= 0.055009 Thermal correction to Gibbs Free Energy= 0.029472 Sum of electronic and zero-point Energies= 0.077201 Sum of electronic and thermal Energies= 0.080255 Sum of electronic and thermal Enthalpies= 0.081200 Sum of electronic and thermal Free Energies= 0.055662 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.926 8.187 53.748 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.252 Vibrational 32.149 2.226 0.569 Q Log10(Q) Ln(Q) Total Bot 0.277857D-13 -13.556178 -31.214254 Total V=0 0.807131D+10 9.906944 22.811582 Vib (Bot) 0.362247D-23 -23.440995 -53.974886 Vib (V=0) 0.105227D+01 0.022127 0.050950 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.131491D+04 3.118897 7.181525 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115569 0.000211442 0.000000000 2 1 0.000045884 -0.000057913 0.000000000 3 1 -0.000070126 0.000009463 0.000000000 4 6 -0.000115569 -0.000211442 0.000000000 5 1 -0.000045884 0.000057913 0.000000000 6 1 0.000070126 -0.000009463 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211442 RMS 0.000087261 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000186820 RMS 0.000061188 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 0.36269 R2 0.01549 0.36268 R3 0.02626 0.02626 0.82118 R4 0.00018 0.00050 0.02626 0.36269 R5 0.00050 0.00018 0.02626 0.01549 0.36268 A1 0.00657 0.00657 -0.03387 -0.00071 -0.00071 A2 0.01559 -0.02216 0.01693 0.00187 -0.00116 A3 -0.02216 0.01559 0.01694 -0.00116 0.00187 A4 0.00187 -0.00116 0.01693 0.01559 -0.02216 A5 -0.00116 0.00187 0.01694 -0.02216 0.01559 A6 -0.00071 -0.00071 -0.03387 0.00657 0.00657 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 0.06826 A2 -0.03413 0.07811 A3 -0.03413 -0.04398 0.07811 A4 -0.00138 0.00545 -0.00407 0.07811 A5 -0.00138 -0.00407 0.00545 -0.04398 0.07811 A6 0.00276 -0.00138 -0.00138 -0.03413 -0.03413 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 0.06826 D1 0.00000 0.03392 D2 0.00000 0.00555 0.02577 D3 0.00000 0.00555 -0.01467 0.02577 D4 0.00000 -0.02281 0.00555 0.00555 0.03392 ITU= 0 Eigenvalues --- 0.02221 0.04044 0.05673 0.09769 0.10100 Eigenvalues --- 0.10754 0.12415 0.35253 0.35434 0.37374 Eigenvalues --- 0.37807 0.83183 Angle between quadratic step and forces= 22.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.12D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07525 0.00007 0.00000 0.00021 0.00021 2.07546 R2 2.07527 0.00007 0.00000 0.00020 0.00020 2.07546 R3 2.50590 -0.00019 0.00000 -0.00024 -0.00024 2.50565 R4 2.07525 0.00007 0.00000 0.00021 0.00021 2.07546 R5 2.07527 0.00007 0.00000 0.00020 0.00020 2.07546 A1 1.99949 0.00002 0.00000 0.00008 0.00008 1.99957 A2 2.14186 -0.00001 0.00000 -0.00005 -0.00005 2.14181 A3 2.14183 -0.00001 0.00000 -0.00002 -0.00002 2.14181 A4 2.14186 -0.00001 0.00000 -0.00005 -0.00005 2.14181 A5 2.14183 -0.00001 0.00000 -0.00002 -0.00002 2.14181 A6 1.99949 0.00002 0.00000 0.00008 0.00008 1.99957 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 0.000187 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-5.377692D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0982 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0982 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.3261 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0982 -DE/DX = 0.0001 ! ! R5 R(4,6) 1.0982 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 114.5625 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.7195 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.718 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.7195 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.718 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5625 -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 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RAM1|ZDO|C2H4|HW2413|27-Nov-2015|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-3.3098008633,0.9199416058,0.|H,-2.8062163919,-0 .0559662221,0.|H,-4.4067361054,0.8675986221,0.|C,-2.6470491067,2.06850 71642,0.|H,-3.1506335781,3.0444149921,0.|H,-1.5501138646,2.1208501479, 0.||Version=EM64W-G09RevD.01|State=1-AG|HF=0.0261903|RMSD=5.888e-010|R MSF=8.726e-005|ZeroPoint=0.0510104|Thermal=0.0540651|Dipole=0.,0.,0.|D ipoleDeriv=-0.1066337,-0.0152968,0.,-0.0152947,-0.124324,0.,0.,0.,-0.2 935981,0.0152052,-0.0387301,0.,0.009967,0.1002795,0.,0.,0.,0.1468005,0 .091429,0.0540265,0.,0.0053273,0.0240446,0.,0.,0.,0.1467975,-0.1066337 ,-0.0152968,0.,-0.0152947,-0.124324,0.,0.,0.,-0.2935981,0.0152052,-0.0 387301,0.,0.009967,0.1002795,0.,0.,0.,0.1468005,0.091429,0.0540265,0., 0.0053273,0.0240446,0.,0.,0.,0.1467975|Polar=19.5601213,6.2975629,26.8 398826,0.,0.,3.5808903|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|PG=C02 H [SGH(C2H4)]|NImag=0||0.66569292,0.18519001,0.87978993,0.,0.,0.132529 16,-0.09962199,0.11642095,0.,0.11205855,0.11215414,-0.25537782,0.,-0.1 2498697,0.30043101,0.,0.,-0.04372014,0.,0.,0.02318946,-0.31539552,-0.0 1256051,0.,-0.02059708,0.00752677,0.,0.36155278,-0.00829412,-0.0395957 8,0.,0.02449113,-0.00209152,0.,0.01921774,0.05092911,0.,0.,-0.04372175 ,0.,0.,0.00865608,0.,0.,0.02319065,-0.23349895,-0.26247421,0.,0.008757 81,0.00733617,0.,-0.02593425,-0.03391200,0.,0.66569292,-0.26247421,-0. 53691991,0.,-0.01386099,-0.04129382,0.,-0.01271526,-0.00660260,0.,0.18 519001,0.87978993,0.,0.,-0.05815397,0.,0.,0.00653310,0.,0.,0.00653357, 0.,0.,0.13252916,0.00875781,-0.01386099,0.,-0.00103446,-0.00168719,0., 0.00043715,-0.00037693,0.,-0.09962199,0.11642095,0.,0.11205855,0.00733 617,-0.04129382,0.,-0.00168719,-0.00168890,0.,-0.00034292,0.00002106,0 .,0.11215414,-0.25537782,0.,-0.12498697,0.30043101,0.,0.,0.00653310,0. ,0.,0.00995697,0.,0.,-0.00461544,0.,0.,-0.04372014,0.,0.,0.02318946,-0 .02593425,-0.01271526,0.,0.00043715,-0.00034292,0.,-0.00006308,-0.0011 2582,0.,-0.31539552,-0.01256051,0.,-0.02059708,0.00752677,0.,0.3615527 8,-0.03391200,-0.00660260,0.,-0.00037693,0.00002106,0.,-0.00112582,-0. 00266029,0.,-0.00829412,-0.03959578,0.,0.02449113,-0.00209152,0.,0.019 21774,0.05092911,0.,0.,0.00653357,0.,0.,-0.00461544,0.,0.,0.00995691,0 .,0.,-0.04372175,0.,0.,0.00865608,0.,0.,0.02319065||-0.00011557,-0.000 21144,0.,-0.00004588,0.00005791,0.,0.00007013,-0.00000946,0.,0.0001155 7,0.00021144,0.,0.00004588,-0.00005791,0.,-0.00007013,0.00000946,0.||| @ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 15:03:41 2015.