Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9700. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\ethene_min_opt_ freq_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=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=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=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=3900000,71=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99363 2.1603 0. H -4.06363 2.1603 0. C -2.29534 3.37533 0. H -1.22534 3.37533 0. H -2.78051 4.21954 0. H -2.50845 1.31609 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) 1.4014 estimate D2E/DX2 ! ! R3 R(1,6) 0.9737 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 0.9737 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.8865 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.2269 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 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 -2.993631 2.160297 0.000000 2 1 0 -4.063631 2.160297 0.000000 3 6 0 -2.295336 3.375331 0.000000 4 1 0 -1.225336 3.375331 0.000000 5 1 0 -2.780515 4.219542 0.000000 6 1 0 -2.508452 1.316086 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.145501 0.000000 4 H 2.145501 3.087430 1.070000 0.000000 5 H 2.070243 2.426289 0.973700 1.769541 0.000000 6 H 0.973700 1.769541 2.070243 2.426289 2.916175 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 -0.700700 0.000000 2 1 0 0.927705 -1.233864 0.000000 3 6 0 0.000000 0.700700 0.000000 4 1 0 -0.927705 1.233864 0.000000 5 1 0 0.841314 1.190886 0.000000 6 1 0 -0.841314 -1.190886 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 160.1454979 28.5258929 24.2129625 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 -1.324131107487 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 1.753108237521 -2.331664564134 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 0.000000000000 1.324131107487 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -1.753108237521 2.331664564134 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 1.589852899702 2.250448869338 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -1.589852899702 -2.250448869338 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 27.6291351964 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= 2 Cut=1.00D-07 Err=1.91D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.425998479570E-01 A.U. after 10 cycles NFock= 9 Conv=0.11D-08 -V/T= 1.0060 ********************************************************************** 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 -- -0.99540 -0.78085 -0.60324 -0.52377 -0.46888 Alpha occ. eigenvalues -- -0.38165 Alpha virt. eigenvalues -- 0.02667 0.19201 0.21285 0.23632 0.24797 Alpha virt. eigenvalues -- 0.26251 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -0.99540 -0.78085 -0.60324 -0.52377 -0.46888 1 1 C 1S 0.58980 0.45649 0.03601 0.02732 0.01473 2 1PX -0.01041 -0.04016 0.55086 0.04444 0.50781 3 1PY 0.15443 -0.29941 -0.02645 0.63027 -0.04728 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.23489 0.28285 0.33868 -0.19123 0.37653 6 3 C 1S 0.58980 -0.45649 -0.03601 0.02732 0.01473 7 1PX 0.01041 -0.04016 0.55086 -0.04444 -0.50781 8 1PY -0.15443 -0.29941 -0.02645 -0.63027 0.04728 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.23489 -0.28285 -0.33868 -0.19123 0.37653 11 5 H 1S 0.27019 -0.34692 0.28258 -0.25194 -0.31291 12 6 H 1S 0.27019 0.34692 -0.28258 -0.25194 -0.31291 6 7 8 9 10 (AU)--O (BG)--V (BU)--V (BU)--V (AG)--V Eigenvalues -- -0.38165 0.02667 0.19201 0.21285 0.23632 1 1 C 1S 0.00000 0.00000 0.26409 -0.22193 -0.26939 2 1PX 0.00000 0.00000 -0.02588 -0.39369 -0.34870 3 1PY 0.00000 0.00000 0.63524 -0.00912 0.19796 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.13607 0.51317 0.51622 6 3 C 1S 0.00000 0.00000 -0.26409 0.22193 -0.26939 7 1PX 0.00000 0.00000 -0.02588 -0.39369 0.34870 8 1PY 0.00000 0.00000 0.63524 -0.00912 -0.19796 9 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 -0.13607 -0.51317 0.51622 11 5 H 1S 0.00000 0.00000 -0.08682 0.17982 0.01269 12 6 H 1S 0.00000 0.00000 0.08682 -0.17982 0.01269 11 12 (BU)--V (AG)--V Eigenvalues -- 0.24797 0.26251 1 1 C 1S 0.41392 -0.28035 2 1PX -0.19820 0.34418 3 1PY -0.07769 0.19362 4 1PZ 0.00000 0.00000 5 2 H 1S -0.15308 -0.00073 6 3 C 1S -0.41392 -0.28035 7 1PX -0.19820 -0.34418 8 1PY -0.07769 -0.19362 9 1PZ 0.00000 0.00000 10 4 H 1S 0.15308 -0.00073 11 5 H 1S 0.50982 0.51522 12 6 H 1S -0.50982 0.51522 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11702 2 1PX 0.00812 1.13002 3 1PY -0.06004 -0.00031 1.02734 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.56035 0.71094 -0.39140 0.00000 0.85645 6 3 C 1S 0.27831 0.00210 0.49048 0.00000 -0.00491 7 1PX -0.00210 0.09022 -0.00988 0.00000 -0.01011 8 1PY -0.49048 -0.00988 -0.66596 0.00000 0.01680 9 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 10 4 H 1S -0.00491 0.01011 -0.01680 0.00000 0.07760 11 5 H 1S -0.00065 -0.00662 -0.01174 0.00000 -0.01720 12 6 H 1S 0.59211 -0.68499 -0.39733 0.00000 -0.00751 6 7 8 9 10 6 3 C 1S 1.11702 7 1PX -0.00812 1.13002 8 1PY 0.06004 -0.00031 1.02734 9 1PZ 0.00000 0.00000 0.00000 1.00000 10 4 H 1S 0.56035 -0.71094 0.39140 0.00000 0.85645 11 5 H 1S 0.59211 0.68499 0.39733 0.00000 -0.00751 12 6 H 1S -0.00065 0.00662 0.01174 0.00000 -0.01720 11 12 11 5 H 1S 0.86918 12 6 H 1S 0.06835 0.86918 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11702 2 1PX 0.00000 1.13002 3 1PY 0.00000 0.00000 1.02734 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85645 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.11702 7 1PX 0.00000 1.13002 8 1PY 0.00000 0.00000 1.02734 9 1PZ 0.00000 0.00000 0.00000 1.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85645 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.86918 12 6 H 1S 0.00000 0.86918 Gross orbital populations: 1 1 1 C 1S 1.11702 2 1PX 1.13002 3 1PY 1.02734 4 1PZ 1.00000 5 2 H 1S 0.85645 6 3 C 1S 1.11702 7 1PX 1.13002 8 1PY 1.02734 9 1PZ 1.00000 10 4 H 1S 0.85645 11 5 H 1S 0.86918 12 6 H 1S 0.86918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.274373 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856448 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.274373 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856448 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.869179 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869179 Mulliken charges: 1 1 C -0.274373 2 H 0.143552 3 C -0.274373 4 H 0.143552 5 H 0.130821 6 H 0.130821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 3 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= 2.762913519643D+01 E-N=-4.062279496281D+01 KE=-7.042721554851D+00 Symmetry AG KE=-3.722313744993D+00 Symmetry BG KE=-1.717885859762D-17 Symmetry AU KE=-6.764333863562D-01 Symmetry BU KE=-2.643974423502D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.995395 -0.968771 2 (BU)--O -0.780849 -0.764360 3 (BU)--O -0.603237 -0.557627 4 (AG)--O -0.523770 -0.441849 5 (AG)--O -0.468881 -0.450537 6 (AU)--O -0.381645 -0.338217 7 (BG)--V 0.026670 -0.218826 8 (BU)--V 0.192011 -0.111858 9 (BU)--V 0.212850 -0.198067 10 (AG)--V 0.236323 -0.176260 11 (BU)--V 0.247968 -0.193235 12 (AG)--V 0.262513 -0.156396 Total kinetic energy from orbitals=-7.042721554851D+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 0.019527094 0.110563495 0.000000000 2 1 -0.004746036 -0.002831153 0.000000000 3 6 -0.019527094 -0.110563495 0.000000000 4 1 0.004746036 0.002831153 0.000000000 5 1 -0.022615038 0.053116239 0.000000000 6 1 0.022615038 -0.053116239 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.110563495 RMS 0.042122716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065986794 RMS 0.027240305 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 0.45389 R3 0.00000 0.00000 0.52628 R4 0.00000 0.00000 0.00000 0.37230 R5 0.00000 0.00000 0.00000 0.00000 0.52628 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 0.02070 D2 0.00000 0.00000 0.02070 D3 0.00000 0.00000 0.00000 0.02070 D4 0.00000 0.00000 0.00000 0.00000 0.02070 ITU= 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.45389 Eigenvalues --- 0.52628 0.52628 RFO step: Lambda=-2.21216519D-02 EMin= 2.07023633D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04315649 RMS(Int)= 0.00087203 Iteration 2 RMS(Cart)= 0.00090420 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.41D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00475 0.00000 0.01203 0.01203 2.03404 R2 2.64826 -0.06599 0.00000 -0.13862 -0.13862 2.50964 R3 1.84003 0.05732 0.00000 0.10452 0.10452 1.94455 R4 2.02201 0.00475 0.00000 0.01203 0.01203 2.03404 R5 1.84003 0.05732 0.00000 0.10452 0.10452 1.94455 A1 2.09241 -0.00039 0.00000 -0.00215 -0.00215 2.09027 A2 2.09241 -0.00612 0.00000 -0.03358 -0.03358 2.05884 A3 2.09836 0.00651 0.00000 0.03572 0.03572 2.13408 A4 2.09241 -0.00039 0.00000 -0.00215 -0.00215 2.09027 A5 2.09836 0.00651 0.00000 0.03572 0.03572 2.13408 A6 2.09241 -0.00612 0.00000 -0.03358 -0.03358 2.05884 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 0.065987 0.000450 NO RMS Force 0.027240 0.000300 NO Maximum Displacement 0.062546 0.001800 NO RMS Displacement 0.042820 0.001200 NO Predicted change in Energy=-1.157154D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.972345 2.190378 0.000000 2 1 0 -4.048707 2.187069 0.000000 3 6 0 -2.316621 3.345249 0.000000 4 1 0 -1.240259 3.348559 0.000000 5 1 0 -2.801912 4.252640 0.000000 6 1 0 -2.487054 1.282988 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076368 0.000000 3 C 1.328044 2.083627 0.000000 4 H 2.083627 3.039151 1.076368 0.000000 5 H 2.069292 2.412692 1.029012 1.804473 0.000000 6 H 1.029012 1.804473 2.069292 2.412692 2.986297 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 -0.664022 0.000000 2 1 0 0.934374 -1.198355 0.000000 3 6 0 0.000000 0.664022 0.000000 4 1 0 -0.934374 1.198355 0.000000 5 1 0 0.870036 1.213479 0.000000 6 1 0 -0.870036 -1.213479 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 153.8780344 30.7293179 25.6141859 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 27.7311269461 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\ethene_min_opt_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001776 Ang= -0.20 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= 2 Cut=1.00D-07 Err=7.26D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.289303147894E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0041 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 -0.011871367 0.020974333 0.000000000 2 1 -0.004942530 -0.006377192 0.000000000 3 6 0.011871367 -0.020974333 0.000000000 4 1 0.004942530 0.006377192 0.000000000 5 1 -0.008034115 0.027201354 0.000000000 6 1 0.008034115 -0.027201354 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.027201354 RMS 0.012694749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027775327 RMS 0.011613319 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= -1.37D-02 DEPred=-1.16D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 5.0454D-01 6.4464D-01 Trust test= 1.18D+00 RLast= 2.15D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37135 R2 0.01436 0.64222 R3 -0.01204 0.02738 0.43254 R4 -0.00095 0.01436 -0.01204 0.37135 R5 -0.01204 0.02738 -0.09374 -0.01204 0.43254 A1 0.00014 0.02347 -0.00801 0.00014 -0.00801 A2 0.00112 -0.02491 0.01724 0.00112 0.01724 A3 -0.00126 0.00144 -0.00923 -0.00126 -0.00923 A4 0.00014 0.02347 -0.00801 0.00014 -0.00801 A5 -0.00126 0.00144 -0.00923 -0.00126 -0.00923 A6 0.00112 -0.02491 0.01724 0.00112 0.01724 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 0.16159 A2 -0.00067 0.15884 A3 -0.00092 0.00182 0.15910 A4 0.00159 -0.00067 -0.00092 0.16159 A5 -0.00092 0.00182 -0.00090 -0.00092 0.15910 A6 -0.00067 -0.00116 0.00182 -0.00067 0.00182 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 0.15884 D1 0.00000 0.02070 D2 0.00000 0.00000 0.02070 D3 0.00000 0.00000 0.00000 0.02070 D4 0.00000 0.00000 0.00000 0.00000 0.02070 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.14135 0.16000 Eigenvalues --- 0.16000 0.16178 0.33035 0.37230 0.38495 Eigenvalues --- 0.52628 0.65207 RFO step: Lambda=-5.58738355D-03 EMin= 2.07023633D-02 Quartic linear search produced a step of 0.22621. Iteration 1 RMS(Cart)= 0.04806036 RMS(Int)= 0.00101461 Iteration 2 RMS(Cart)= 0.00110213 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.69D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03404 0.00496 0.00272 0.01588 0.01860 2.05264 R2 2.50964 0.01530 -0.03136 0.04146 0.01010 2.51974 R3 1.94455 0.02778 0.02364 0.06377 0.08742 2.03197 R4 2.03404 0.00496 0.00272 0.01588 0.01860 2.05264 R5 1.94455 0.02778 0.02364 0.06377 0.08742 2.03197 A1 2.09027 0.00490 -0.00049 0.03635 0.03586 2.12613 A2 2.05884 -0.00804 -0.00760 -0.05685 -0.06445 1.99439 A3 2.13408 0.00313 0.00808 0.02051 0.02859 2.16267 A4 2.09027 0.00490 -0.00049 0.03635 0.03586 2.12613 A5 2.13408 0.00313 0.00808 0.02051 0.02859 2.16267 A6 2.05884 -0.00804 -0.00760 -0.05685 -0.06445 1.99439 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 0.027775 0.000450 NO RMS Force 0.011613 0.000300 NO Maximum Displacement 0.109907 0.001800 NO RMS Displacement 0.048445 0.001200 NO Predicted change in Energy=-3.591945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977387 2.190184 0.000000 2 1 0 -4.063024 2.154883 0.000000 3 6 0 -2.311579 3.345444 0.000000 4 1 0 -1.225942 3.380744 0.000000 5 1 0 -2.785178 4.310800 0.000000 6 1 0 -2.503788 1.224828 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086212 0.000000 3 C 1.333388 2.117780 0.000000 4 H 2.117780 3.090595 1.086212 0.000000 5 H 2.129309 2.506166 1.075272 1.815550 0.000000 6 H 1.075272 1.815550 2.129309 2.506166 3.098775 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 -0.666694 0.000000 2 1 0 0.922979 -1.239376 0.000000 3 6 0 0.000000 0.666694 0.000000 4 1 0 -0.922979 1.239376 0.000000 5 1 0 0.892367 1.266603 0.000000 6 1 0 -0.892367 -1.266603 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 152.1237064 29.7326957 24.8715350 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 27.4851388891 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\ethene_min_opt_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002245 Ang= 0.26 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= 2 Cut=1.00D-07 Err=1.12D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.253088027111E-01 A.U. after 9 cycles NFock= 8 Conv=0.21D-08 -V/T= 1.0036 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 -0.001716805 0.011019735 0.000000000 2 1 0.001843703 -0.002050597 0.000000000 3 6 0.001716805 -0.011019735 0.000000000 4 1 -0.001843703 0.002050597 0.000000000 5 1 -0.000581982 0.001966811 0.000000000 6 1 0.000581982 -0.001966811 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011019735 RMS 0.003890062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006420847 RMS 0.002270524 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.62D-03 DEPred=-3.59D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 8.4853D-01 5.0728D-01 Trust test= 1.01D+00 RLast= 1.69D-01 DXMaxT set to 5.07D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37482 R2 0.01910 0.64989 R3 -0.00260 0.04917 0.43245 R4 0.00252 0.01910 -0.00260 0.37482 R5 -0.00260 0.04917 -0.09384 -0.00260 0.43245 A1 -0.00132 0.02483 -0.01931 -0.00132 -0.01931 A2 0.00000 -0.02948 0.02132 0.00000 0.02132 A3 0.00131 0.00465 -0.00200 0.00131 -0.00200 A4 -0.00132 0.02483 -0.01931 -0.00132 -0.01931 A5 0.00131 0.00465 -0.00200 0.00131 -0.00200 A6 0.00000 -0.02948 0.02132 0.00000 0.02132 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 0.16027 A2 0.00170 0.15733 A3 -0.00198 0.00097 0.16101 A4 0.00027 0.00170 -0.00198 0.16027 A5 -0.00198 0.00097 0.00101 -0.00198 0.16101 A6 0.00170 -0.00267 0.00097 0.00170 0.00097 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 0.15733 D1 0.00000 0.02070 D2 0.00000 0.00000 0.02070 D3 0.00000 0.00000 0.00000 0.02070 D4 0.00000 0.00000 0.00000 0.00000 0.02070 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.12612 0.16000 Eigenvalues --- 0.16000 0.16427 0.34456 0.37230 0.37774 Eigenvalues --- 0.52628 0.67037 RFO step: Lambda=-2.97032659D-04 EMin= 2.07023633D-02 Quartic linear search produced a step of 0.09733. Iteration 1 RMS(Cart)= 0.00828415 RMS(Int)= 0.00008390 Iteration 2 RMS(Cart)= 0.00010108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.45D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05264 -0.00178 0.00181 -0.00534 -0.00353 2.04911 R2 2.51974 -0.00642 0.00098 -0.01592 -0.01494 2.50480 R3 2.03197 0.00202 0.00851 0.00463 0.01314 2.04511 R4 2.05264 -0.00178 0.00181 -0.00534 -0.00353 2.04911 R5 2.03197 0.00202 0.00851 0.00463 0.01314 2.04511 A1 2.12613 0.00265 0.00349 0.01893 0.02242 2.14855 A2 1.99439 -0.00168 -0.00627 -0.01188 -0.01815 1.97624 A3 2.16267 -0.00098 0.00278 -0.00705 -0.00427 2.15840 A4 2.12613 0.00265 0.00349 0.01893 0.02242 2.14855 A5 2.16267 -0.00098 0.00278 -0.00705 -0.00427 2.15840 A6 1.99439 -0.00168 -0.00627 -0.01188 -0.01815 1.97624 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 0.006421 0.000450 NO RMS Force 0.002271 0.000300 NO Maximum Displacement 0.015516 0.001800 NO RMS Displacement 0.008259 0.001200 NO Predicted change in Energy=-1.721969D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980503 2.196572 0.000000 2 1 0 -4.063699 2.146673 0.000000 3 6 0 -2.308463 3.339056 0.000000 4 1 0 -1.225267 3.388955 0.000000 5 1 0 -2.780629 4.312847 0.000000 6 1 0 -2.508337 1.222781 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084344 0.000000 3 C 1.325485 2.121941 0.000000 4 H 2.121941 3.098380 1.084344 0.000000 5 H 2.125693 2.517653 1.082224 1.809068 0.000000 6 H 1.082224 1.809068 2.125693 2.517653 3.102039 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 -0.662742 0.000000 2 1 0 0.908347 -1.254948 0.000000 3 6 0 0.000000 0.662742 0.000000 4 1 0 -0.908347 1.254948 0.000000 5 1 0 0.900704 1.262693 0.000000 6 1 0 -0.900704 -1.262693 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 153.2226363 29.8517332 24.9841705 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 27.4969531031 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\ethene_min_opt_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003125 Ang= 0.36 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (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= 2 Cut=1.00D-07 Err=8.20D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251299752514E-01 A.U. after 8 cycles NFock= 7 Conv=0.49D-08 -V/T= 1.0036 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 -0.002939526 -0.001808415 0.000000000 2 1 0.001097530 -0.000552766 0.000000000 3 6 0.002939526 0.001808415 0.000000000 4 1 -0.001097530 0.000552766 0.000000000 5 1 0.000288166 -0.000371135 0.000000000 6 1 -0.000288166 0.000371135 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002939526 RMS 0.001231173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002795319 RMS 0.000905123 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.79D-04 DEPred=-1.72D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-02 DXNew= 8.5314D-01 1.4367D-01 Trust test= 1.04D+00 RLast= 4.79D-02 DXMaxT set to 5.07D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37021 R2 0.00735 0.76714 R3 0.00619 0.01755 0.44029 R4 -0.00209 0.00735 0.00619 0.37021 R5 0.00619 0.01755 -0.08599 0.00619 0.44029 A1 0.00700 0.02016 -0.02274 0.00700 -0.02274 A2 -0.00603 -0.02724 0.02355 -0.00603 0.02355 A3 -0.00097 0.00709 -0.00081 -0.00097 -0.00081 A4 0.00700 0.02016 -0.02274 0.00700 -0.02274 A5 -0.00097 0.00709 -0.00081 -0.00097 -0.00081 A6 -0.00603 -0.02724 0.02355 -0.00603 0.02355 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 0.15041 A2 0.00829 0.15297 A3 0.00129 -0.00127 0.15997 A4 -0.00959 0.00829 0.00129 0.15041 A5 0.00129 -0.00127 -0.00003 0.00129 0.15997 A6 0.00829 -0.00703 -0.00127 0.00829 -0.00127 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 0.15297 D1 0.00000 0.02070 D2 0.00000 0.00000 0.02070 D3 0.00000 0.00000 0.00000 0.02070 D4 0.00000 0.00000 0.00000 0.00000 0.02070 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.10350 0.15974 Eigenvalues --- 0.16000 0.16000 0.36352 0.37230 0.37730 Eigenvalues --- 0.52628 0.77222 RFO step: Lambda=-2.91553825D-05 EMin= 2.07023633D-02 Quartic linear search produced a step of 0.02151. Iteration 1 RMS(Cart)= 0.00302278 RMS(Int)= 0.00000485 Iteration 2 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.64D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04911 -0.00107 -0.00008 -0.00323 -0.00331 2.04580 R2 2.50480 0.00280 -0.00032 0.00352 0.00320 2.50800 R3 2.04511 -0.00046 0.00028 -0.00043 -0.00015 2.04496 R4 2.04911 -0.00107 -0.00008 -0.00323 -0.00331 2.04580 R5 2.04511 -0.00046 0.00028 -0.00043 -0.00015 2.04496 A1 2.14855 0.00076 0.00048 0.00517 0.00565 2.15420 A2 1.97624 -0.00048 -0.00039 -0.00319 -0.00358 1.97266 A3 2.15840 -0.00028 -0.00009 -0.00198 -0.00207 2.15633 A4 2.14855 0.00076 0.00048 0.00517 0.00565 2.15420 A5 2.15840 -0.00028 -0.00009 -0.00198 -0.00207 2.15633 A6 1.97624 -0.00048 -0.00039 -0.00319 -0.00358 1.97266 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 0.002795 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.006114 0.001800 NO RMS Displacement 0.003019 0.001200 NO Predicted change in Energy=-1.466256D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.982354 2.196680 0.000000 2 1 0 -4.063637 2.143437 0.000000 3 6 0 -2.306612 3.338948 0.000000 4 1 0 -1.225330 3.392190 0.000000 5 1 0 -2.778341 4.312862 0.000000 6 1 0 -2.510625 1.222766 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082592 0.000000 3 C 1.327179 2.125178 0.000000 4 H 2.125178 3.100866 1.082592 0.000000 5 H 2.125993 2.521584 1.082145 1.805404 0.000000 6 H 1.082145 1.805404 2.125993 2.521584 3.101672 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 -0.663589 0.000000 2 1 0 0.903522 -1.259957 0.000000 3 6 0 0.000000 0.663589 0.000000 4 1 0 -0.903522 1.259957 0.000000 5 1 0 0.901881 1.261627 0.000000 6 1 0 -0.901881 -1.261627 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 153.8450237 29.7692239 24.9427646 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 27.4935408420 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\ethene_min_opt_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000876 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (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= 2 Cut=1.00D-07 Err=2.21D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251126330585E-01 A.U. after 7 cycles NFock= 6 Conv=0.37D-08 -V/T= 1.0036 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 -0.000544033 -0.000241995 0.000000000 2 1 0.000431913 -0.000056711 0.000000000 3 6 0.000544033 0.000241995 0.000000000 4 1 -0.000431913 0.000056711 0.000000000 5 1 0.000103124 -0.000284828 0.000000000 6 1 -0.000103124 0.000284828 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544033 RMS 0.000265845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000428601 RMS 0.000202761 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= -1.73D-05 DEPred=-1.47D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 8.5314D-01 3.4256D-02 Trust test= 1.18D+00 RLast= 1.14D-02 DXMaxT set to 5.07D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34873 R2 0.03196 0.78495 R3 -0.00508 0.04279 0.43303 R4 -0.02357 0.03196 -0.00508 0.34873 R5 -0.00508 0.04279 -0.09325 -0.00508 0.43303 A1 0.01896 0.01881 -0.01437 0.01896 -0.01437 A2 -0.01237 -0.03143 0.01871 -0.01237 0.01871 A3 -0.00659 0.01262 -0.00434 -0.00659 -0.00434 A4 0.01896 0.01881 -0.01437 0.01896 -0.01437 A5 -0.00659 0.01262 -0.00434 -0.00659 -0.00434 A6 -0.01237 -0.03143 0.01871 -0.01237 0.01871 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 0.14780 A2 0.00854 0.15379 A3 0.00365 -0.00233 0.15868 A4 -0.01220 0.00854 0.00365 0.14780 A5 0.00365 -0.00233 -0.00132 0.00365 0.15868 A6 0.00854 -0.00621 -0.00233 0.00854 -0.00233 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 0.15379 D1 0.00000 0.02070 D2 0.00000 0.00000 0.02070 D3 0.00000 0.00000 0.00000 0.02070 D4 0.00000 0.00000 0.00000 0.00000 0.02070 ITU= 1 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.10141 0.15375 Eigenvalues --- 0.16000 0.16000 0.31278 0.36146 0.37230 Eigenvalues --- 0.52628 0.80103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.19943240D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22500 -0.22500 Iteration 1 RMS(Cart)= 0.00075543 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.34D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04580 -0.00043 -0.00074 -0.00084 -0.00159 2.04422 R2 2.50800 0.00012 0.00072 -0.00041 0.00032 2.50832 R3 2.04496 -0.00030 -0.00003 -0.00082 -0.00085 2.04411 R4 2.04580 -0.00043 -0.00074 -0.00084 -0.00159 2.04422 R5 2.04496 -0.00030 -0.00003 -0.00082 -0.00085 2.04411 A1 2.15420 0.00013 0.00127 -0.00002 0.00126 2.15546 A2 1.97266 -0.00003 -0.00081 0.00043 -0.00037 1.97228 A3 2.15633 -0.00010 -0.00047 -0.00042 -0.00088 2.15544 A4 2.15420 0.00013 0.00127 -0.00002 0.00126 2.15546 A5 2.15633 -0.00010 -0.00047 -0.00042 -0.00088 2.15544 A6 1.97266 -0.00003 -0.00081 0.00043 -0.00037 1.97228 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 0.000429 0.000450 YES RMS Force 0.000203 0.000300 YES Maximum Displacement 0.001245 0.001800 YES RMS Displacement 0.000755 0.001200 YES Predicted change in Energy=-1.211541D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0826 -DE/DX = -0.0004 ! ! R2 R(1,3) 1.3272 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.0821 -DE/DX = -0.0003 ! ! R4 R(3,4) 1.0826 -DE/DX = -0.0004 ! ! R5 R(3,5) 1.0821 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 123.4267 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 113.0249 -DE/DX = 0.0 ! ! A3 A(3,1,6) 123.5484 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 123.4267 -DE/DX = 0.0001 ! ! A5 A(1,3,5) 123.5484 -DE/DX = -0.0001 ! ! A6 A(4,3,5) 113.0249 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.982354 2.196680 0.000000 2 1 0 -4.063637 2.143437 0.000000 3 6 0 -2.306612 3.338948 0.000000 4 1 0 -1.225330 3.392190 0.000000 5 1 0 -2.778341 4.312862 0.000000 6 1 0 -2.510625 1.222766 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082592 0.000000 3 C 1.327179 2.125178 0.000000 4 H 2.125178 3.100866 1.082592 0.000000 5 H 2.125993 2.521584 1.082145 1.805404 0.000000 6 H 1.082145 1.805404 2.125993 2.521584 3.101672 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 -0.663589 0.000000 2 1 0 0.903522 -1.259957 0.000000 3 6 0 0.000000 0.663589 0.000000 4 1 0 -0.903522 1.259957 0.000000 5 1 0 0.901881 1.261627 0.000000 6 1 0 -0.901881 -1.261627 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 153.8450237 29.7692239 24.9427646 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.98690 -0.75660 -0.58847 -0.53137 -0.44248 Alpha occ. eigenvalues -- -0.39226 Alpha virt. eigenvalues -- 0.04264 0.20054 0.21092 0.23155 0.23848 Alpha virt. eigenvalues -- 0.23893 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -0.98690 -0.75660 -0.58847 -0.53137 -0.44248 1 1 C 1S 0.60037 0.44485 0.00008 0.00174 -0.00016 2 1PX 0.00003 -0.00004 0.56014 0.00062 0.50511 3 1PY 0.18443 -0.32495 0.00007 0.61354 -0.00090 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.22973 0.31323 0.30539 -0.24784 0.35043 6 3 C 1S 0.60037 -0.44485 -0.00008 0.00174 -0.00016 7 1PX -0.00003 -0.00004 0.56014 -0.00062 -0.50511 8 1PY -0.18443 -0.32495 0.00007 -0.61354 0.00090 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.22973 -0.31323 -0.30539 -0.24784 0.35043 11 5 H 1S 0.22972 -0.31369 0.30492 -0.24927 -0.34938 12 6 H 1S 0.22972 0.31369 -0.30492 -0.24927 -0.34938 6 7 8 9 10 (AU)--O (BG)--V (BU)--V (BU)--V (BU)--V Eigenvalues -- -0.39226 0.04264 0.20054 0.21092 0.23155 1 1 C 1S 0.00000 0.00000 -0.00110 0.05554 0.54683 2 1PX 0.00000 0.00000 0.43154 0.00354 0.00046 3 1PY 0.00000 0.00000 -0.00520 0.59393 0.20401 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 -0.39824 0.26491 -0.28257 6 3 C 1S 0.00000 0.00000 0.00110 -0.05554 -0.54683 7 1PX 0.00000 0.00000 0.43154 0.00354 0.00046 8 1PY 0.00000 0.00000 -0.00520 0.59393 0.20401 9 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.39824 -0.26491 0.28257 11 5 H 1S 0.00000 0.00000 -0.39389 -0.27197 0.28198 12 6 H 1S 0.00000 0.00000 0.39389 0.27197 -0.28198 11 12 (AG)--V (AG)--V Eigenvalues -- 0.23848 0.23893 1 1 C 1S 0.05580 -0.36938 2 1PX 0.48931 0.07375 3 1PY -0.04446 0.29593 4 1PZ 0.00000 0.00000 5 2 H 1S -0.40822 0.31041 6 3 C 1S 0.05580 -0.36938 7 1PX -0.48931 -0.07375 8 1PY 0.04446 -0.29593 9 1PZ 0.00000 0.00000 10 4 H 1S -0.40822 0.31041 11 5 H 1S 0.29806 0.41736 12 6 H 1S 0.29806 0.41736 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11667 2 1PX -0.00007 1.13779 3 1PY -0.06553 -0.00004 1.03209 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.55361 0.69581 -0.42355 0.00000 0.85676 6 3 C 1S 0.32510 -0.00018 0.51270 0.00000 -0.00386 7 1PX 0.00018 0.11725 0.00024 0.00000 -0.01161 8 1PY -0.51270 0.00024 -0.60971 0.00000 0.01649 9 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 10 4 H 1S -0.00386 0.01161 -0.01649 0.00000 0.09125 11 5 H 1S -0.00397 -0.01162 -0.01661 0.00000 -0.02603 12 6 H 1S 0.55411 -0.69487 -0.42443 0.00000 -0.00548 6 7 8 9 10 6 3 C 1S 1.11667 7 1PX 0.00007 1.13779 8 1PY 0.06553 -0.00004 1.03209 9 1PZ 0.00000 0.00000 0.00000 1.00000 10 4 H 1S 0.55361 -0.69581 0.42355 0.00000 0.85676 11 5 H 1S 0.55411 0.69487 0.42443 0.00000 -0.00548 12 6 H 1S -0.00397 0.01162 0.01661 0.00000 -0.02603 11 12 11 5 H 1S 0.85669 12 6 H 1S 0.09119 0.85669 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11667 2 1PX 0.00000 1.13779 3 1PY 0.00000 0.00000 1.03209 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85676 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.11667 7 1PX 0.00000 1.13779 8 1PY 0.00000 0.00000 1.03209 9 1PZ 0.00000 0.00000 0.00000 1.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85676 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85669 12 6 H 1S 0.00000 0.85669 Gross orbital populations: 1 1 1 C 1S 1.11667 2 1PX 1.13779 3 1PY 1.03209 4 1PZ 1.00000 5 2 H 1S 0.85676 6 3 C 1S 1.11667 7 1PX 1.13779 8 1PY 1.03209 9 1PZ 1.00000 10 4 H 1S 0.85676 11 5 H 1S 0.85669 12 6 H 1S 0.85669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286548 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856758 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.286548 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856758 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856693 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856693 Mulliken charges: 1 1 C -0.286548 2 H 0.143242 3 C -0.286548 4 H 0.143242 5 H 0.143307 6 H 0.143307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 3 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= 2.749354084204D+01 E-N=-4.055660298067D+01 KE=-6.984107523876D+00 Symmetry AG KE=-3.704196237633D+00 Symmetry BG KE= 0.000000000000D+00 Symmetry AU KE=-6.936108335585D-01 Symmetry BU KE=-2.586300452684D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.986899 -0.957961 2 (BU)--O -0.756601 -0.745164 3 (BU)--O -0.588466 -0.547986 4 (AG)--O -0.531367 -0.456673 5 (AG)--O -0.442483 -0.437464 6 (AU)--O -0.392257 -0.346805 7 (BG)--V 0.042636 -0.210541 8 (BU)--V 0.200543 -0.204177 9 (BU)--V 0.210920 -0.127970 10 (BU)--V 0.231548 -0.190211 11 (AG)--V 0.238483 -0.160869 12 (AG)--V 0.238928 -0.188972 Total kinetic energy from orbitals=-6.984107523876D+00 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C2H4|PS4615|07-Feb-2018|0 ||# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultra fine pop=full||Title Card Required||0,1|C,-2.9823544175,2.1966802292,0 .|H,-4.063636538,2.1434374932,0.|C,-2.3066116212,3.3389475208,0.|H,-1. 2253295008,3.3921902568,0.|H,-2.7783412461,4.3128621884,0.|H,-2.510624 7926,1.2227655616,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=0.0251126 |RMSD=3.713e-009|RMSF=2.658e-004|Dipole=0.,0.,0.|PG=C02H [SGH(C2H4)]|| @ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 09:12:35 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\ethene_min_opt_freq_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9823544175,2.1966802292,0. H,0,-4.063636538,2.1434374932,0. C,0,-2.3066116212,3.3389475208,0. H,0,-1.2253295008,3.3921902568,0. H,0,-2.7783412461,4.3128621884,0. H,0,-2.5106247926,1.2227655616,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0826 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3272 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0821 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0826 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0821 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.4267 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 113.0249 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 123.5484 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.4267 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.5484 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.0249 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 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 -2.982354 2.196680 0.000000 2 1 0 -4.063637 2.143437 0.000000 3 6 0 -2.306612 3.338948 0.000000 4 1 0 -1.225330 3.392190 0.000000 5 1 0 -2.778341 4.312862 0.000000 6 1 0 -2.510625 1.222766 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082592 0.000000 3 C 1.327179 2.125178 0.000000 4 H 2.125178 3.100866 1.082592 0.000000 5 H 2.125993 2.521584 1.082145 1.805404 0.000000 6 H 1.082145 1.805404 2.125993 2.521584 3.101672 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 -0.663589 0.000000 2 1 0 0.903522 -1.259957 0.000000 3 6 0 0.000000 0.663589 0.000000 4 1 0 -0.903522 1.259957 0.000000 5 1 0 0.901881 1.261627 0.000000 6 1 0 -0.901881 -1.261627 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 153.8450237 29.7692239 24.9427646 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 -1.254001990465 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 1.707408835856 -2.380973080705 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 0.000000000000 1.254001990465 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -1.707408835856 2.380973080705 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 1.704308134196 2.384129700954 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -1.704308134196 -2.384129700954 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 27.4935408420 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\ethene_min_opt_freq_pm6.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) (BU) (AG) (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. SCF Done: E(RPM6) = 0.251126330586E-01 A.U. after 2 cycles NFock= 1 Conv=0.33D-09 -V/T= 1.0036 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=5.41D-01 Max=2.88D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=4.94D-02 Max=1.77D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 12 RMS=8.33D-03 Max=2.83D-02 NDo= 12 LinEq1: Iter= 3 NonCon= 11 RMS=7.36D-04 Max=4.25D-03 NDo= 12 LinEq1: Iter= 4 NonCon= 11 RMS=4.45D-05 Max=2.00D-04 NDo= 12 LinEq1: Iter= 5 NonCon= 10 RMS=5.15D-06 Max=2.22D-05 NDo= 12 LinEq1: Iter= 6 NonCon= 6 RMS=1.86D-07 Max=9.40D-07 NDo= 12 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.62D-09 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.74 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) (BU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.98690 -0.75660 -0.58847 -0.53137 -0.44248 Alpha occ. eigenvalues -- -0.39226 Alpha virt. eigenvalues -- 0.04264 0.20054 0.21092 0.23155 0.23848 Alpha virt. eigenvalues -- 0.23893 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -0.98690 -0.75660 -0.58847 -0.53137 -0.44248 1 1 C 1S 0.60037 0.44485 0.00008 0.00174 -0.00016 2 1PX 0.00003 -0.00004 0.56014 0.00062 0.50511 3 1PY 0.18443 -0.32495 0.00007 0.61354 -0.00090 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.22973 0.31323 0.30539 -0.24784 0.35043 6 3 C 1S 0.60037 -0.44485 -0.00008 0.00174 -0.00016 7 1PX -0.00003 -0.00004 0.56014 -0.00062 -0.50511 8 1PY -0.18443 -0.32495 0.00007 -0.61354 0.00090 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.22973 -0.31323 -0.30539 -0.24784 0.35043 11 5 H 1S 0.22972 -0.31369 0.30492 -0.24927 -0.34938 12 6 H 1S 0.22972 0.31369 -0.30492 -0.24927 -0.34938 6 7 8 9 10 (AU)--O (BG)--V (BU)--V (BU)--V (BU)--V Eigenvalues -- -0.39226 0.04264 0.20054 0.21092 0.23155 1 1 C 1S 0.00000 0.00000 -0.00110 0.05554 0.54683 2 1PX 0.00000 0.00000 0.43154 0.00354 0.00046 3 1PY 0.00000 0.00000 -0.00520 0.59393 0.20401 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 -0.39824 0.26491 -0.28257 6 3 C 1S 0.00000 0.00000 0.00110 -0.05554 -0.54683 7 1PX 0.00000 0.00000 0.43154 0.00354 0.00046 8 1PY 0.00000 0.00000 -0.00520 0.59393 0.20401 9 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.39824 -0.26491 0.28257 11 5 H 1S 0.00000 0.00000 -0.39389 -0.27197 0.28198 12 6 H 1S 0.00000 0.00000 0.39389 0.27197 -0.28198 11 12 (AG)--V (AG)--V Eigenvalues -- 0.23848 0.23893 1 1 C 1S 0.05580 -0.36938 2 1PX 0.48931 0.07375 3 1PY -0.04446 0.29593 4 1PZ 0.00000 0.00000 5 2 H 1S -0.40822 0.31041 6 3 C 1S 0.05580 -0.36938 7 1PX -0.48931 -0.07375 8 1PY 0.04446 -0.29593 9 1PZ 0.00000 0.00000 10 4 H 1S -0.40822 0.31041 11 5 H 1S 0.29806 0.41736 12 6 H 1S 0.29806 0.41736 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11667 2 1PX -0.00007 1.13779 3 1PY -0.06553 -0.00004 1.03209 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.55361 0.69581 -0.42355 0.00000 0.85676 6 3 C 1S 0.32510 -0.00018 0.51270 0.00000 -0.00386 7 1PX 0.00018 0.11725 0.00024 0.00000 -0.01161 8 1PY -0.51270 0.00024 -0.60971 0.00000 0.01649 9 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 10 4 H 1S -0.00386 0.01161 -0.01649 0.00000 0.09125 11 5 H 1S -0.00397 -0.01162 -0.01661 0.00000 -0.02603 12 6 H 1S 0.55411 -0.69487 -0.42443 0.00000 -0.00548 6 7 8 9 10 6 3 C 1S 1.11667 7 1PX 0.00007 1.13779 8 1PY 0.06553 -0.00004 1.03209 9 1PZ 0.00000 0.00000 0.00000 1.00000 10 4 H 1S 0.55361 -0.69581 0.42355 0.00000 0.85676 11 5 H 1S 0.55411 0.69487 0.42443 0.00000 -0.00548 12 6 H 1S -0.00397 0.01162 0.01661 0.00000 -0.02603 11 12 11 5 H 1S 0.85669 12 6 H 1S 0.09119 0.85669 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11667 2 1PX 0.00000 1.13779 3 1PY 0.00000 0.00000 1.03209 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85676 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.11667 7 1PX 0.00000 1.13779 8 1PY 0.00000 0.00000 1.03209 9 1PZ 0.00000 0.00000 0.00000 1.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85676 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85669 12 6 H 1S 0.00000 0.85669 Gross orbital populations: 1 1 1 C 1S 1.11667 2 1PX 1.13779 3 1PY 1.03209 4 1PZ 1.00000 5 2 H 1S 0.85676 6 3 C 1S 1.11667 7 1PX 1.13779 8 1PY 1.03209 9 1PZ 1.00000 10 4 H 1S 0.85676 11 5 H 1S 0.85669 12 6 H 1S 0.85669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286548 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856758 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.286548 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856758 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856693 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856693 Mulliken charges: 1 1 C -0.286548 2 H 0.143242 3 C -0.286548 4 H 0.143242 5 H 0.143307 6 H 0.143307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 3 C 0.000000 APT charges: 1 1 C -0.339204 2 H 0.169493 3 C -0.339204 4 H 0.169493 5 H 0.169711 6 H 0.169711 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 3 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= 2.749354084204D+01 E-N=-4.055660297587D+01 KE=-6.984107525296D+00 Symmetry AG KE=-3.704196238533D+00 Symmetry BG KE= 0.000000000000D+00 Symmetry AU KE=-6.936108335585D-01 Symmetry BU KE=-2.586300453204D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.986899 -0.957961 2 (BU)--O -0.756601 -0.745164 3 (BU)--O -0.588466 -0.547986 4 (AG)--O -0.531367 -0.456673 5 (AG)--O -0.442483 -0.437464 6 (AU)--O -0.392257 -0.346805 7 (BG)--V 0.042636 -0.210541 8 (BU)--V 0.200543 -0.204177 9 (BU)--V 0.210920 -0.127970 10 (BU)--V 0.231548 -0.190211 11 (AG)--V 0.238483 -0.160869 12 (AG)--V 0.238928 -0.188972 Total kinetic energy from orbitals=-6.984107525296D+00 Exact polarizability: 11.827 -0.001 28.982 0.000 0.000 3.424 Approx polarizability: 7.639 -0.002 20.771 0.000 0.000 2.129 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0004 -0.0002 -0.0001 14.9881 31.2239 69.8327 Low frequencies --- 839.9280 871.1770 1050.2790 Diagonal vibrational polarizability: 1.2510144 0.8705043 3.3489124 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 -- 839.9280 871.1770 1050.2770 Red. masses -- 1.0540 1.0078 1.5405 Frc consts -- 0.4381 0.4507 1.0012 IR Inten -- 22.4957 0.0004 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 1 0.27 0.42 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 3 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 4 1 0.27 0.42 0.00 0.00 0.00 0.50 0.00 0.00 0.49 5 1 0.27 -0.42 0.00 0.00 0.00 -0.50 0.00 0.00 0.49 6 1 0.27 -0.42 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 4 5 6 AU AG AG Frequencies -- 1069.4829 1132.2882 1324.3652 Red. masses -- 1.1607 1.5971 1.0103 Frc consts -- 0.7822 1.2064 1.0441 IR Inten -- 142.3366 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 0.01 0.00 2 1 0.00 0.00 -0.50 -0.19 -0.45 0.00 0.27 0.42 0.00 3 6 0.00 0.00 0.08 -0.16 0.00 0.00 0.00 -0.01 0.00 4 1 0.00 0.00 -0.50 0.19 0.45 0.00 -0.27 -0.42 0.00 5 1 0.00 0.00 -0.50 0.19 -0.45 0.00 0.27 -0.42 0.00 6 1 0.00 0.00 -0.50 -0.19 0.45 0.00 -0.27 0.42 0.00 7 8 9 BU AG AG Frequencies -- 1334.5007 1778.5408 2706.9042 Red. masses -- 1.1037 7.6025 1.0828 Frc consts -- 1.1581 14.1689 4.6747 IR Inten -- 26.2193 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 0.55 0.00 0.06 0.00 0.00 2 1 -0.31 -0.39 0.00 -0.30 0.11 0.00 -0.40 0.30 0.00 3 6 0.00 0.07 0.00 0.00 -0.55 0.00 -0.06 0.00 0.00 4 1 -0.31 -0.39 0.00 0.30 -0.11 0.00 0.40 -0.30 0.00 5 1 0.31 -0.39 0.00 -0.30 -0.11 0.00 0.39 0.30 0.00 6 1 0.31 -0.39 0.00 0.30 0.11 0.00 -0.39 -0.30 0.00 10 11 12 BU AG BU Frequencies -- 2740.8630 2781.3928 2786.2818 Red. masses -- 1.1050 1.0565 1.0551 Frc consts -- 4.8908 4.8156 4.8262 IR Inten -- 109.6764 0.0000 136.8276 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 0.05 0.00 2 1 -0.40 0.30 0.00 0.42 -0.27 0.00 0.41 -0.27 0.00 3 6 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 4 1 -0.40 0.30 0.00 -0.42 0.27 0.00 0.41 -0.27 0.00 5 1 -0.39 -0.30 0.00 0.42 0.28 0.00 -0.42 -0.28 0.00 6 1 -0.39 -0.30 0.00 -0.42 -0.28 0.00 -0.42 -0.28 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 -- 11.73090 60.62440 72.35530 X -0.00008 1.00000 0.00000 Y 1.00000 0.00008 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 7.38339 1.42870 1.19706 Rotational constants (GHZ): 153.84502 29.76922 24.94276 Zero-point vibrational energy 122114.8 (Joules/Mol) 29.18614 (Kcal/Mol) Vibrational temperatures: 1208.47 1253.43 1511.11 1538.75 1629.11 (Kelvin) 1905.46 1920.05 2558.92 3894.63 3943.49 4001.80 4008.83 Zero-point correction= 0.046511 (Hartree/Particle) Thermal correction to Energy= 0.049573 Thermal correction to Enthalpy= 0.050517 Thermal correction to Gibbs Free Energy= 0.024994 Sum of electronic and zero-point Energies= 0.071624 Sum of electronic and thermal Energies= 0.074686 Sum of electronic and thermal Enthalpies= 0.075630 Sum of electronic and thermal Free Energies= 0.050107 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.108 8.274 53.719 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.205 Vibrational 29.330 2.312 0.587 Q Log10(Q) Ln(Q) Total Bot 0.318884D-11 -11.496368 -26.471365 Total V=0 0.789216D+10 9.897196 22.789135 Vib (Bot) 0.425766D-21 -21.370829 -49.208152 Vib (V=0) 0.105374D+01 0.022735 0.052348 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.128393D+04 3.108541 7.157680 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000544034 -0.000241995 0.000000000 2 1 0.000431913 -0.000056711 0.000000000 3 6 0.000544034 0.000241995 0.000000000 4 1 -0.000431913 0.000056711 0.000000000 5 1 0.000103124 -0.000284828 0.000000000 6 1 -0.000103124 0.000284828 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544034 RMS 0.000265845 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000428601 RMS 0.000202761 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 0.27096 R2 0.03151 0.78830 R3 0.01303 0.03147 0.27118 R4 0.00117 0.03151 0.00098 0.27096 R5 0.00098 0.03147 0.00117 0.01303 0.27118 A1 0.01857 0.01659 -0.02066 0.00207 -0.00143 A2 0.00213 -0.03310 0.00213 -0.00064 -0.00064 A3 -0.02070 0.01652 0.01853 -0.00143 0.00206 A4 0.00207 0.01659 -0.00143 0.01857 -0.02066 A5 -0.00143 0.01652 0.00206 -0.02070 0.01853 A6 -0.00064 -0.03310 -0.00064 0.00213 0.00213 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 0.07329 A2 -0.02976 0.05943 A3 -0.04352 -0.02966 0.07319 A4 0.00342 -0.00138 -0.00204 0.07329 A5 -0.00204 -0.00138 0.00341 -0.04352 0.07319 A6 -0.00138 0.00276 -0.00138 -0.02976 -0.02966 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 0.05943 D1 0.00000 0.03230 D2 0.00000 0.00524 0.02420 D3 0.00000 0.00524 -0.01374 0.02420 D4 0.00000 -0.02182 0.00522 0.00522 0.03225 ITU= 0 Eigenvalues --- 0.02092 0.03794 0.05410 0.08488 0.08827 Eigenvalues --- 0.10306 0.10991 0.26610 0.27054 0.27895 Eigenvalues --- 0.28207 0.80061 Angle between quadratic step and forces= 22.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00075598 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.16D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04580 -0.00043 0.00000 -0.00173 -0.00173 2.04407 R2 2.50800 0.00012 0.00000 0.00034 0.00034 2.50835 R3 2.04496 -0.00030 0.00000 -0.00089 -0.00089 2.04407 R4 2.04580 -0.00043 0.00000 -0.00173 -0.00173 2.04407 R5 2.04496 -0.00030 0.00000 -0.00089 -0.00089 2.04407 A1 2.15420 0.00013 0.00000 0.00115 0.00115 2.15535 A2 1.97266 -0.00003 0.00000 -0.00018 -0.00018 1.97248 A3 2.15633 -0.00010 0.00000 -0.00097 -0.00097 2.15535 A4 2.15420 0.00013 0.00000 0.00115 0.00115 2.15535 A5 2.15633 -0.00010 0.00000 -0.00097 -0.00097 2.15535 A6 1.97266 -0.00003 0.00000 -0.00018 -0.00018 1.97248 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 0.000429 0.000450 YES RMS Force 0.000203 0.000300 YES Maximum Displacement 0.001349 0.001800 YES RMS Displacement 0.000756 0.001200 YES Predicted change in Energy=-1.277528D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0826 -DE/DX = -0.0004 ! ! R2 R(1,3) 1.3272 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.0821 -DE/DX = -0.0003 ! ! R4 R(3,4) 1.0826 -DE/DX = -0.0004 ! ! R5 R(3,5) 1.0821 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 123.4267 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 113.0249 -DE/DX = 0.0 ! ! A3 A(3,1,6) 123.5484 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 123.4267 -DE/DX = 0.0001 ! ! A5 A(1,3,5) 123.5484 -DE/DX = -0.0001 ! ! A6 A(4,3,5) 113.0249 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C2H4|PS4615|07-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.9823544175,2.1966802292,0.|H,-4.063636538,2.1 434374932,0.|C,-2.3066116212,3.3389475208,0.|H,-1.2253295008,3.3921902 568,0.|H,-2.7783412461,4.3128621884,0.|H,-2.5106247926,1.2227655616,0. ||Version=EM64W-G09RevD.01|State=1-AG|HF=0.0251126|RMSD=3.282e-010|RMS F=2.658e-004|ZeroPoint=0.0465111|Thermal=0.0495733|Dipole=0.,0.,0.|Dip oleDeriv=-0.3333909,0.0039946,0.,0.0042256,-0.3292779,0.,0.,0.,-0.3549 44,0.2277027,0.0664897,0.,-0.0035646,0.1033136,0.,0.,0.,0.1774634,-0.3 333909,0.0039946,0.,0.0042256,-0.3292779,0.,0.,0.,-0.354944,0.2277027, 0.0664897,0.,-0.0035646,0.1033136,0.,0.,0.,0.1774634,0.1056882,-0.0704 848,0.,-0.0006615,0.2259638,0.,0.,0.,0.1774805,0.1056882,-0.0704848,0. ,-0.0006615,0.2259638,0.,0.,0.,0.1774805|Polar=16.2754219,7.5180009,24 .5337889,0.,0.,3.4244086|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|PG=C 02H [SGH(C2H4)]|NImag=0||0.53840358,0.21025849,0.77000661,0.,0.,0.1316 2138,-0.22382163,-0.00806170,0.,0.26962670,-0.00497833,-0.03598280,0., 0.01908134,0.04747847,0.,0.,-0.04357398,0.,0.,0.02320568,-0.22002931,- 0.25137193,0.,-0.02884198,-0.03221833,0.,0.53840358,-0.25137193,-0.496 28418,0.,-0.01600146,-0.00734324,0.,0.21025849,0.77000661,0.,0.,-0.056 92103,0.,0.,0.00620114,0.,0.,0.13162138,-0.02884198,-0.01600146,0.,-0. 00104328,-0.00126815,0.,-0.22382163,-0.00806170,0.,0.26962670,-0.03221 833,-0.00734324,0.,-0.00126815,-0.00226496,0.,-0.00497833,-0.03598280, 0.,0.01908134,0.04747847,0.,0.,0.00620114,0.,0.,0.00996511,0.,0.,-0.04 357398,0.,0.,0.02320568,0.00801068,-0.01204023,0.,0.00082156,-0.000878 90,0.,-0.07372140,0.07721683,0.,-0.01674133,0.02026237,0.,0.08254704,0 .00420918,-0.04411870,0.,-0.00071000,-0.00005054,0.,0.07410092,-0.1862 7774,0.,0.00695999,-0.00183692,0.,-0.08336345,0.23467445,0.,0.,0.00616 792,0.,0.,-0.00441377,0.,0.,-0.04349535,0.,0.,0.00861578,0.,0.,0.02315 794,-0.07372140,0.07721683,0.,-0.01674133,0.02026237,0.,0.00801068,-0. 01204023,0.,0.00082156,-0.00087890,0.,-0.00091655,-0.00119664,0.,0.082 54704,0.07410092,-0.18627774,0.,0.00695999,-0.00183692,0.,0.00420918,- 0.04411870,0.,-0.00071000,-0.00005054,0.,-0.00119664,-0.00239049,0.,-0 .08336345,0.23467445,0.,0.,-0.04349535,0.,0.,0.00861578,0.,0.,0.006167 92,0.,0.,-0.00441377,0.,0.,0.00996746,0.,0.,0.02315794||0.00054403,0.0 0024200,0.,-0.00043191,0.00005671,0.,-0.00054403,-0.00024200,0.,0.0004 3191,-0.00005671,0.,-0.00010312,0.00028483,0.,0.00010312,-0.00028483,0 .|||@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 09:12:38 2018.