Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9844. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\ethene minimised.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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; 1/14=-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; 1/14=-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 -1.64087 0.5418 0. C -0.31495 0.5418 0. H -2.23445 1.46583 0. H -2.23448 -0.38222 -0.00002 H 0.27863 -0.38224 -0.00002 H 0.27867 1.46581 0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.718 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9988 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0016 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0002 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9998 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 -1.640867 0.541796 0.000000 2 6 0 -0.314951 0.541796 0.000000 3 1 0 -2.234452 1.465834 0.000000 4 1 0 -2.234483 -0.382218 -0.000022 5 1 0 0.278634 -0.382242 -0.000019 6 1 0 0.278665 1.465810 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119453 2.513117 0.000000 6 H 2.130353 1.098263 2.513117 3.119474 1.848052 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662958 0.000000 -0.000001 2 6 0 0.662958 0.000000 -0.000001 3 1 0 -1.256543 -0.924038 -0.000001 4 1 0 -1.256574 0.924014 0.000021 5 1 0 1.256543 0.924038 0.000018 6 1 0 1.256574 -0.924014 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8262404 29.8802187 24.8276164 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.252809057606 0.000000463528 -0.000001771618 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 C2 Shell 2 SP 6 bf 5 - 8 1.252809057606 -0.000000463528 -0.000001771618 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 H3 Shell 3 S 6 bf 9 - 9 -2.374522790265 -1.746177877828 -0.000001771618 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 H4 Shell 4 S 6 bf 10 - 10 -2.374580079651 1.746134281525 0.000039802357 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 2.374522790265 1.746177877828 0.000034133178 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 2.374580079651 -1.746134281525 -0.000050904498 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 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4063487320 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= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. 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) = 0.257754102801E-01 A.U. after 10 cycles NFock= 9 Conv=0.21D-08 -V/T= 1.0037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98071 -0.74598 -0.58762 -0.52561 -0.44072 Alpha occ. eigenvalues -- -0.39125 Alpha virt. eigenvalues -- 0.04411 0.19861 0.20856 0.23061 0.23354 Alpha virt. eigenvalues -- 0.23689 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98071 -0.74598 -0.58762 -0.52561 -0.44072 1 1 C 1S 0.60141 0.44668 0.00000 -0.00574 0.00000 2 1PX 0.19046 -0.32623 0.00000 0.61201 0.00001 3 1PY 0.00000 0.00000 0.55927 -0.00001 0.50383 4 1PZ 0.00000 0.00000 0.00001 0.00000 -0.00001 5 2 C 1S 0.60141 -0.44668 0.00000 -0.00574 0.00000 6 1PX -0.19046 -0.32623 0.00000 -0.61201 -0.00001 7 1PY 0.00000 0.00000 0.55927 0.00001 -0.50383 8 1PZ 0.00000 0.00000 0.00001 0.00000 -0.00002 9 3 H 1S 0.22586 0.31148 -0.30596 -0.25040 -0.35084 10 4 H 1S 0.22586 0.31149 0.30595 -0.25042 0.35082 11 5 H 1S 0.22586 -0.31148 0.30596 -0.25040 -0.35084 12 6 H 1S 0.22586 -0.31149 -0.30595 -0.25042 0.35082 6 7 8 9 10 O V V V V Eigenvalues -- -0.39125 0.04411 0.19861 0.20856 0.23061 1 1 C 1S 0.00000 0.00000 0.00002 -0.03008 0.54733 2 1PX 0.00000 0.00000 0.00006 0.55280 0.29663 3 1PY 0.00000 -0.00001 0.43269 -0.00004 -0.00002 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 -0.00002 0.03008 -0.54733 6 1PX 0.00000 0.00000 0.00006 0.55280 0.29663 7 1PY -0.00002 0.00002 0.43269 -0.00004 -0.00002 8 1PZ 0.70711 -0.70711 0.00001 0.00000 0.00000 9 3 H 1S -0.00001 0.00000 0.39549 0.31101 -0.23712 10 4 H 1S 0.00001 0.00000 -0.39544 0.31110 -0.23710 11 5 H 1S -0.00001 0.00000 -0.39549 -0.31101 0.23712 12 6 H 1S 0.00001 0.00000 0.39544 -0.31110 0.23710 11 12 V V Eigenvalues -- 0.23354 0.23689 1 1 C 1S 0.37185 0.00006 2 1PX -0.29860 -0.00006 3 1PY -0.00009 0.49615 4 1PZ 0.00001 0.00001 5 2 C 1S 0.37185 0.00006 6 1PX 0.29860 0.00006 7 1PY 0.00009 -0.49615 8 1PZ 0.00000 -0.00001 9 3 H 1S -0.36922 0.35620 10 4 H 1S -0.36911 -0.35632 11 5 H 1S -0.36922 0.35620 12 6 H 1S -0.36911 -0.35632 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12251 2 1PX -0.06937 1.03453 3 1PY 0.00000 0.00000 1.13325 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.32441 0.51352 0.00000 0.00000 1.12251 6 1PX -0.51352 -0.60881 0.00000 0.00000 0.06937 7 1PY 0.00000 0.00000 0.11789 -0.00002 0.00000 8 1PZ 0.00000 0.00000 -0.00001 1.00000 0.00000 9 3 H 1S 0.55281 -0.42369 -0.69574 -0.00001 -0.00372 10 4 H 1S 0.55282 -0.42371 0.69573 0.00002 -0.00373 11 5 H 1S -0.00372 -0.01723 -0.01129 0.00000 0.55281 12 6 H 1S -0.00373 -0.01724 0.01129 0.00000 0.55282 6 7 8 9 10 6 1PX 1.03453 7 1PY 0.00000 1.13325 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.01723 0.01129 0.00000 0.85486 10 4 H 1S 0.01724 -0.01129 0.00000 -0.01189 0.85486 11 5 H 1S 0.42369 0.69574 0.00001 0.09233 -0.02555 12 6 H 1S 0.42371 -0.69573 -0.00002 -0.02555 0.09233 11 12 11 5 H 1S 0.85486 12 6 H 1S -0.01189 0.85486 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12251 2 1PX 0.00000 1.03453 3 1PY 0.00000 0.00000 1.13325 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12251 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 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 1PX 1.03453 7 1PY 0.00000 1.13325 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.85486 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85486 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 0.85486 12 6 H 1S 0.00000 0.85486 Gross orbital populations: 1 1 1 C 1S 1.12251 2 1PX 1.03453 3 1PY 1.13325 4 1PZ 1.00000 5 2 C 1S 1.12251 6 1PX 1.03453 7 1PY 1.13325 8 1PZ 1.00000 9 3 H 1S 0.85486 10 4 H 1S 0.85486 11 5 H 1S 0.85486 12 6 H 1S 0.85486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290283 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.290283 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854859 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854858 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854859 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854858 Mulliken charges: 1 1 C -0.290283 2 C -0.290283 3 H 0.145141 4 H 0.145142 5 H 0.145141 6 H 0.145142 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 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= 2.740634873203D+01 E-N=-4.046175724407D+01 KE=-6.955624109267D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.980712 -0.952224 2 O -0.745982 -0.736763 3 O -0.587617 -0.549422 4 O -0.525606 -0.454187 5 O -0.440717 -0.438305 6 O -0.391248 -0.346912 7 V 0.044106 -0.210345 8 V 0.198608 -0.206154 9 V 0.208561 -0.149839 10 V 0.230613 -0.172985 11 V 0.233545 -0.194873 12 V 0.236889 -0.161712 Total kinetic energy from orbitals=-6.955624109267D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.007134307 0.000004534 -0.000001993 2 6 0.007134307 -0.000004534 0.000000865 3 1 0.003105142 -0.008419116 0.000000874 4 1 0.003107033 0.008417847 0.000000479 5 1 -0.003105142 0.008419116 0.000000390 6 1 -0.003107033 -0.008417847 -0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.008419116 RMS 0.004852669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008761760 RMS 0.004686602 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 0.60481 R2 0.00000 0.33875 R3 0.00000 0.00000 0.33875 R4 0.00000 0.00000 0.00000 0.33875 R5 0.00000 0.00000 0.00000 0.00000 0.33875 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 0.03069 D2 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.03069 D4 0.00000 0.00000 0.00000 0.00000 0.03069 ITU= 0 Eigenvalues --- 0.03069 0.03069 0.03069 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.60481 RFO step: Lambda=-1.03889653D-03 EMin= 3.06874503D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01602639 RMS(Int)= 0.00009972 Iteration 2 RMS(Cart)= 0.00011348 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00092 0.00000 0.00152 0.00152 2.50714 R2 2.07542 -0.00876 0.00000 -0.02579 -0.02579 2.04964 R3 2.07542 -0.00876 0.00000 -0.02579 -0.02579 2.04963 R4 2.07542 -0.00876 0.00000 -0.02579 -0.02579 2.04964 R5 2.07542 -0.00876 0.00000 -0.02579 -0.02579 2.04963 A1 2.14180 0.00134 0.00000 0.00833 0.00833 2.15013 A2 2.14183 0.00134 0.00000 0.00831 0.00831 2.15014 A3 1.99956 -0.00268 0.00000 -0.01664 -0.01664 1.98291 A4 2.14180 0.00134 0.00000 0.00833 0.00833 2.15013 A5 2.14183 0.00134 0.00000 0.00831 0.00831 2.15014 A6 1.99956 -0.00268 0.00000 -0.01664 -0.01664 1.98291 D1 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D2 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D3 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D4 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 Item Value Threshold Converged? Maximum Force 0.008762 0.000450 NO RMS Force 0.004687 0.000300 NO Maximum Displacement 0.030976 0.001800 NO RMS Displacement 0.016007 0.001200 NO Predicted change in Energy=-5.212625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.641270 0.541801 -0.000008 2 6 0 -0.314548 0.541791 0.000000 3 1 0 -2.235056 1.449446 0.000007 4 1 0 -2.235078 -0.365827 -0.000022 5 1 0 0.279239 -0.365855 -0.000014 6 1 0 0.279260 1.449418 0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326721 0.000000 3 H 1.084621 2.124192 0.000000 4 H 1.084618 2.124195 1.815273 0.000000 5 H 2.124192 1.084621 3.101128 2.514317 0.000000 6 H 2.124195 1.084618 2.514317 3.101130 1.815273 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663361 0.000001 0.000005 2 6 0 0.663361 -0.000001 -0.000003 3 1 0 -1.257155 -0.907640 -0.000010 4 1 0 -1.257161 0.907633 0.000019 5 1 0 1.257155 0.907640 0.000010 6 1 0 1.257161 -0.907633 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 152.1767248 29.8468711 24.9528039 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4851679486 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= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\ethene minimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. 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) = 0.251457744783E-01 A.U. after 9 cycles NFock= 8 Conv=0.25D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001750580 0.000001975 0.000000676 2 6 0.001750580 -0.000001975 0.000000105 3 1 0.000231093 -0.001729094 -0.000000196 4 1 0.000230954 0.001727923 -0.000000348 5 1 -0.000231093 0.001729094 0.000000020 6 1 -0.000230954 -0.001727923 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001750580 RMS 0.001008121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001573475 RMS 0.000991050 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.30D-04 DEPred=-5.21D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-02 DXNew= 5.0454D-01 1.7730D-01 Trust test= 1.21D+00 RLast= 5.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60415 R2 0.01097 0.32780 R3 0.01097 -0.01093 0.32783 R4 0.01097 -0.01094 -0.01093 0.32780 R5 0.01097 -0.01093 -0.01092 -0.01093 0.32783 A1 -0.00155 0.00403 0.00403 0.00403 0.00403 A2 -0.00155 0.00402 0.00402 0.00402 0.00402 A3 0.00310 -0.00805 -0.00805 -0.00805 -0.00805 A4 -0.00155 0.00403 0.00403 0.00403 0.00403 A5 -0.00155 0.00402 0.00402 0.00402 0.00402 A6 0.00310 -0.00805 -0.00805 -0.00805 -0.00805 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 0.15911 A2 -0.00088 0.15912 A3 0.00177 0.00177 0.15646 A4 -0.00089 -0.00088 0.00177 0.15911 A5 -0.00088 -0.00088 0.00177 -0.00088 0.15912 A6 0.00177 0.00177 -0.00354 0.00177 0.00177 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 0.15646 D1 0.00000 0.03069 D2 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.03069 D4 0.00000 0.00000 0.00000 0.00000 0.03069 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03069 0.03069 0.03069 0.14404 0.16000 Eigenvalues --- 0.16000 0.16000 0.29879 0.33875 0.33875 Eigenvalues --- 0.33875 0.60573 RFO step: Lambda=-1.06241595D-05 EMin= 3.06874500D-02 Quartic linear search produced a step of 0.25615. Iteration 1 RMS(Cart)= 0.00557977 RMS(Int)= 0.00001343 Iteration 2 RMS(Cart)= 0.00001416 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50714 0.00129 0.00039 0.00230 0.00269 2.50983 R2 2.04964 -0.00157 -0.00661 0.00063 -0.00598 2.04366 R3 2.04963 -0.00157 -0.00661 0.00063 -0.00597 2.04366 R4 2.04964 -0.00157 -0.00661 0.00063 -0.00598 2.04366 R5 2.04963 -0.00157 -0.00661 0.00063 -0.00597 2.04366 A1 2.15013 0.00051 0.00213 0.00191 0.00405 2.15418 A2 2.15014 0.00051 0.00213 0.00191 0.00404 2.15418 A3 1.98291 -0.00103 -0.00426 -0.00382 -0.00808 1.97483 A4 2.15013 0.00051 0.00213 0.00191 0.00405 2.15418 A5 2.15014 0.00051 0.00213 0.00191 0.00404 2.15418 A6 1.98291 -0.00103 -0.00426 -0.00382 -0.00808 1.97483 D1 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14158 D2 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D3 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D4 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.001573 0.000450 NO RMS Force 0.000991 0.000300 NO Maximum Displacement 0.009537 0.001800 NO RMS Displacement 0.005576 0.001200 NO Predicted change in Energy=-3.369089D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.641981 0.541802 -0.000003 2 6 0 -0.313837 0.541789 0.000003 3 1 0 -2.237689 1.444400 0.000006 4 1 0 -2.237709 -0.360780 -0.000026 5 1 0 0.281871 -0.360808 -0.000014 6 1 0 0.281892 1.444372 0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328144 0.000000 3 H 1.081457 2.125068 0.000000 4 H 1.081456 2.125068 1.805180 0.000000 5 H 2.125068 1.081457 3.099510 2.519581 0.000000 6 H 2.125068 1.081456 2.519581 3.099510 1.805180 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664072 0.000000 0.000002 2 6 0 0.664072 0.000000 -0.000004 3 1 0 -1.259790 -0.902591 -0.000007 4 1 0 -1.259791 0.902589 0.000025 5 1 0 1.259790 0.902591 0.000013 6 1 0 1.259791 -0.902589 -0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 153.8831822 29.7601110 24.9373691 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4960261308 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= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\ethene minimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. 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) = 0.251126606089E-01 A.U. after 8 cycles NFock= 7 Conv=0.23D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001160298 0.000000517 -0.000000742 2 6 -0.001160298 -0.000000517 -0.000000282 3 1 -0.000140140 -0.000013087 0.000000340 4 1 -0.000140260 0.000012725 0.000000294 5 1 0.000140140 0.000013087 0.000000219 6 1 0.000140260 -0.000012725 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001160298 RMS 0.000392419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000879897 RMS 0.000241892 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.31D-05 DEPred=-3.37D-05 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 5.0454D-01 5.5809D-02 Trust test= 9.83D-01 RLast= 1.86D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64398 R2 -0.01359 0.33221 R3 -0.01359 -0.00652 0.33225 R4 -0.01359 -0.00654 -0.00652 0.33221 R5 -0.01359 -0.00652 -0.00650 -0.00652 0.33225 A1 0.00232 0.00549 0.00548 0.00549 0.00548 A2 0.00232 0.00548 0.00547 0.00548 0.00547 A3 -0.00465 -0.01096 -0.01095 -0.01096 -0.01095 A4 0.00232 0.00549 0.00548 0.00549 0.00548 A5 0.00232 0.00548 0.00547 0.00548 0.00547 A6 -0.00465 -0.01096 -0.01096 -0.01096 -0.01096 D1 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -0.00002 0.00001 0.00001 0.00001 0.00001 A1 A2 A3 A4 A5 A1 0.15810 A2 -0.00190 0.15811 A3 0.00380 0.00379 0.15242 A4 -0.00190 -0.00190 0.00380 0.15810 A5 -0.00190 -0.00189 0.00379 -0.00190 0.15811 A6 0.00380 0.00379 -0.00758 0.00380 0.00379 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 0.15242 D1 0.00000 0.03069 D2 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.03069 D4 0.00000 0.00000 0.00000 0.00000 0.03069 ITU= 1 1 0 Eigenvalues --- 0.03069 0.03069 0.03069 0.12903 0.16000 Eigenvalues --- 0.16000 0.16000 0.31861 0.33875 0.33875 Eigenvalues --- 0.33875 0.64624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.22238340D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00223 -0.00223 Iteration 1 RMS(Cart)= 0.00048842 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50983 -0.00088 0.00001 -0.00140 -0.00139 2.50844 R2 2.04366 0.00007 -0.00001 0.00003 0.00002 2.04368 R3 2.04366 0.00007 -0.00001 0.00003 0.00002 2.04368 R4 2.04366 0.00007 -0.00001 0.00003 0.00002 2.04368 R5 2.04366 0.00007 -0.00001 0.00003 0.00002 2.04368 A1 2.15418 0.00008 0.00001 0.00063 0.00064 2.15481 A2 2.15418 0.00008 0.00001 0.00063 0.00064 2.15481 A3 1.97483 -0.00017 -0.00002 -0.00126 -0.00127 1.97356 A4 2.15418 0.00008 0.00001 0.00063 0.00064 2.15481 A5 2.15418 0.00008 0.00001 0.00063 0.00064 2.15481 A6 1.97483 -0.00017 -0.00002 -0.00126 -0.00127 1.97356 D1 -3.14158 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.000880 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.000702 0.001800 YES RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-9.380182D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.641612 0.541803 -0.000008 2 6 0 -0.314205 0.541789 -0.000001 3 1 0 -2.237901 1.444028 0.000008 4 1 0 -2.237921 -0.360409 -0.000024 5 1 0 0.282083 -0.360437 -0.000012 6 1 0 0.282103 1.444000 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327407 0.000000 3 H 1.081467 2.124768 0.000000 4 H 1.081466 2.124768 1.804437 0.000000 5 H 2.124768 1.081467 3.099421 2.520004 0.000000 6 H 2.124768 1.081466 2.520004 3.099421 1.804437 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663703 0.000000 0.000004 2 6 0 0.663703 0.000000 -0.000003 3 1 0 -1.260002 -0.902219 -0.000012 4 1 0 -1.260002 0.902218 0.000021 5 1 0 1.260002 0.902219 0.000008 6 1 0 1.260002 -0.902218 -0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0099333 29.7769299 24.9525070 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4988621743 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= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\ethene minimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. 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) = 0.251115937524E-01 A.U. after 7 cycles NFock= 6 Conv=0.22D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000151299 0.000000181 0.000000423 2 6 -0.000151299 -0.000000181 0.000000325 3 1 -0.000118598 0.000050993 -0.000000194 4 1 -0.000118640 -0.000051116 -0.000000206 5 1 0.000118598 -0.000050993 -0.000000170 6 1 0.000118640 0.000051116 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151299 RMS 0.000079054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108060 RMS 0.000073919 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.07D-06 DEPred=-9.38D-07 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-03 DXNew= 5.0454D-01 7.8262D-03 Trust test= 1.14D+00 RLast= 2.61D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.79679 R2 0.04459 0.33579 R3 0.04462 -0.00296 0.33579 R4 0.04459 -0.00296 -0.00296 0.33579 R5 0.04462 -0.00296 -0.00296 -0.00296 0.33579 A1 0.01838 0.00192 0.00191 0.00192 0.00191 A2 0.01836 0.00192 0.00191 0.00192 0.00191 A3 -0.03674 -0.00385 -0.00382 -0.00385 -0.00382 A4 0.01838 0.00192 0.00191 0.00192 0.00191 A5 0.01836 0.00192 0.00191 0.00192 0.00191 A6 -0.03674 -0.00385 -0.00382 -0.00385 -0.00382 D1 0.00025 0.00004 0.00004 0.00004 0.00004 D2 0.00003 0.00001 0.00001 0.00001 0.00001 D3 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 D4 -0.00025 -0.00004 -0.00004 -0.00004 -0.00004 A1 A2 A3 A4 A5 A1 0.15474 A2 -0.00525 0.15476 A3 0.01051 0.01049 0.13900 A4 -0.00526 -0.00525 0.01051 0.15474 A5 -0.00525 -0.00524 0.01049 -0.00525 0.15476 A6 0.01051 0.01049 -0.02100 0.01051 0.01049 D1 0.00000 0.00000 -0.00001 0.00000 0.00000 D2 0.00000 0.00000 -0.00001 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 0.13900 D1 -0.00001 0.03069 D2 -0.00001 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.03069 D4 0.00000 0.00000 0.00000 0.00000 0.03069 ITU= 1 1 1 0 Eigenvalues --- 0.03069 0.03069 0.03069 0.09113 0.16000 Eigenvalues --- 0.16000 0.16000 0.31056 0.33875 0.33875 Eigenvalues --- 0.33875 0.81900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.69909821D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15816 -0.15401 -0.00415 Iteration 1 RMS(Cart)= 0.00051720 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50844 0.00009 -0.00021 0.00011 -0.00010 2.50834 R2 2.04368 0.00011 -0.00002 0.00033 0.00031 2.04398 R3 2.04368 0.00011 -0.00002 0.00033 0.00031 2.04398 R4 2.04368 0.00011 -0.00002 0.00033 0.00031 2.04398 R5 2.04368 0.00011 -0.00002 0.00033 0.00031 2.04398 A1 2.15481 0.00005 0.00012 0.00037 0.00049 2.15530 A2 2.15481 0.00005 0.00012 0.00037 0.00049 2.15530 A3 1.97356 -0.00010 -0.00023 -0.00075 -0.00098 1.97258 A4 2.15481 0.00005 0.00012 0.00037 0.00049 2.15530 A5 2.15481 0.00005 0.00012 0.00037 0.00049 2.15530 A6 1.97356 -0.00010 -0.00023 -0.00075 -0.00098 1.97258 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -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 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.000956 0.001800 YES RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-2.047737D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0815 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0815 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0815 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0815 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 123.4617 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4617 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.0766 -DE/DX = -0.0001 ! ! A4 A(1,2,5) 123.4617 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.4617 -DE/DX = 0.0 ! ! A6 A(5,2,6) 113.0766 -DE/DX = -0.0001 ! ! D1 D(3,1,2,5) -180.0003 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 180.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.641612 0.541803 -0.000008 2 6 0 -0.314205 0.541789 -0.000001 3 1 0 -2.237901 1.444028 0.000008 4 1 0 -2.237921 -0.360409 -0.000024 5 1 0 0.282083 -0.360437 -0.000012 6 1 0 0.282103 1.444000 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327407 0.000000 3 H 1.081467 2.124768 0.000000 4 H 1.081466 2.124768 1.804437 0.000000 5 H 2.124768 1.081467 3.099421 2.520004 0.000000 6 H 2.124768 1.081466 2.520004 3.099421 1.804437 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663703 0.000000 0.000004 2 6 0 0.663703 0.000000 -0.000003 3 1 0 -1.260002 -0.902219 -0.000012 4 1 0 -1.260002 0.902218 0.000021 5 1 0 1.260002 0.902219 0.000008 6 1 0 1.260002 -0.902218 -0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0099333 29.7769299 24.9525070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98730 -0.75698 -0.58875 -0.53143 -0.44275 Alpha occ. eigenvalues -- -0.39229 Alpha virt. eigenvalues -- 0.04252 0.20077 0.21088 0.23166 0.23865 Alpha virt. eigenvalues -- 0.23912 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98730 -0.75698 -0.58875 -0.53143 -0.44275 1 1 C 1S 0.60026 0.44489 0.00000 0.00200 0.00000 2 1PX 0.18417 -0.32481 0.00000 0.61371 0.00000 3 1PY 0.00000 0.00000 0.56010 0.00000 0.50517 4 1PZ 0.00000 0.00000 0.00001 0.00000 0.00001 5 2 C 1S 0.60026 -0.44489 0.00000 0.00200 0.00000 6 1PX -0.18417 -0.32481 0.00000 -0.61371 0.00000 7 1PY 0.00000 0.00000 0.56010 0.00000 -0.50517 8 1PZ 0.00000 0.00000 0.00001 0.00000 -0.00001 9 3 H 1S 0.22997 0.31351 -0.30520 -0.24835 -0.34986 10 4 H 1S 0.22997 0.31351 0.30520 -0.24835 0.34986 11 5 H 1S 0.22997 -0.31351 0.30520 -0.24835 -0.34986 12 6 H 1S 0.22997 -0.31351 -0.30520 -0.24835 0.34986 6 7 8 9 10 O V V V V Eigenvalues -- -0.39229 0.04252 0.20077 0.21088 0.23166 1 1 C 1S 0.00000 0.00000 0.00000 0.06047 0.54628 2 1PX 0.00000 0.00000 0.00000 0.59588 0.19856 3 1PY -0.00001 -0.00001 0.43161 0.00000 0.00000 4 1PZ 0.70711 0.70711 0.00001 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 -0.06047 -0.54628 6 1PX 0.00001 0.00000 0.00000 0.59588 0.19856 7 1PY -0.00001 0.00001 0.43161 0.00000 0.00000 8 1PZ 0.70711 -0.70711 0.00001 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.39605 0.26577 -0.28474 10 4 H 1S 0.00000 0.00000 -0.39605 0.26578 -0.28474 11 5 H 1S 0.00000 0.00000 -0.39605 -0.26577 0.28474 12 6 H 1S 0.00000 0.00000 0.39605 -0.26578 0.28474 11 12 V V Eigenvalues -- 0.23865 0.23912 1 1 C 1S -0.00004 0.37375 2 1PX 0.00003 -0.29906 3 1PY 0.49478 0.00005 4 1PZ 0.00001 0.00000 5 2 C 1S -0.00004 0.37375 6 1PX -0.00003 0.29906 7 1PY -0.49478 -0.00005 8 1PZ -0.00001 0.00000 9 3 H 1S 0.35724 -0.36798 10 4 H 1S -0.35717 -0.36805 11 5 H 1S 0.35724 -0.36798 12 6 H 1S -0.35717 -0.36805 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11648 2 1PX -0.06546 1.03213 3 1PY 0.00000 0.00000 1.13781 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.32477 0.51256 0.00000 0.00000 1.11648 6 1PX -0.51256 -0.61012 0.00000 0.00001 0.06546 7 1PY 0.00000 0.00000 0.11703 -0.00002 0.00000 8 1PZ 0.00000 0.00001 -0.00002 1.00000 0.00000 9 3 H 1S 0.55404 -0.42378 -0.69536 -0.00001 -0.00386 10 4 H 1S 0.55404 -0.42378 0.69536 0.00001 -0.00386 11 5 H 1S -0.00386 -0.01646 -0.01160 0.00000 0.55404 12 6 H 1S -0.00386 -0.01646 0.01160 0.00000 0.55404 6 7 8 9 10 6 1PX 1.03213 7 1PY 0.00000 1.13781 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.01646 0.01160 0.00000 0.85679 10 4 H 1S 0.01646 -0.01160 0.00000 -0.00540 0.85679 11 5 H 1S 0.42378 0.69536 0.00001 0.09107 -0.02596 12 6 H 1S 0.42378 -0.69536 -0.00002 -0.02596 0.09107 11 12 11 5 H 1S 0.85679 12 6 H 1S -0.00540 0.85679 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11648 2 1PX 0.00000 1.03213 3 1PY 0.00000 0.00000 1.13781 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11648 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 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 1PX 1.03213 7 1PY 0.00000 1.13781 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.85679 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85679 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 0.85679 12 6 H 1S 0.00000 0.85679 Gross orbital populations: 1 1 1 C 1S 1.11648 2 1PX 1.03213 3 1PY 1.13781 4 1PZ 1.00000 5 2 C 1S 1.11648 6 1PX 1.03213 7 1PY 1.13781 8 1PZ 1.00000 9 3 H 1S 0.85679 10 4 H 1S 0.85679 11 5 H 1S 0.85679 12 6 H 1S 0.85679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286411 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286411 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856794 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856794 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856794 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856794 Mulliken charges: 1 1 C -0.286411 2 C -0.286411 3 H 0.143206 4 H 0.143206 5 H 0.143206 6 H 0.143206 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 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= 2.749886217432D+01 E-N=-4.056287057235D+01 KE=-6.985630099723D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987300 -0.958328 2 O -0.756983 -0.745447 3 O -0.588753 -0.548148 4 O -0.531425 -0.456564 5 O -0.442753 -0.437547 6 O -0.392286 -0.346781 7 V 0.042520 -0.210571 8 V 0.200774 -0.203958 9 V 0.210885 -0.126932 10 V 0.231664 -0.191054 11 V 0.238651 -0.160060 12 V 0.239117 -0.189474 Total kinetic energy from orbitals=-6.985630099723D+00 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C2H4|CJC415|23-Jan-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-1.6416123369,0.5418028073,-0.000007 7533|C,-0.3142053831,0.5417885128,-0.0000007965|H,-2.237900722,1.44402 79748,0.0000082972|H,-2.2379206989,-0.36040876,-0.0000242241|H,0.28208 3002,-0.3604366548,-0.0000117104|H,0.2821029789,1.4440000799,0.0000211 87||Version=EM64W-G09RevD.01|State=1-A|HF=0.0251116|RMSD=2.245e-009|RM SF=7.905e-005|Dipole=0.,0.,0.0000036|PG=C01 [X(C2H4)]||@ I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 17:54:55 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/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=1,24=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\ethene minimised.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6416123369,0.5418028073,-0.0000077533 C,0,-0.3142053831,0.5417885128,-0.0000007965 H,0,-2.237900722,1.4440279748,0.0000082972 H,0,-2.2379206989,-0.36040876,-0.0000242241 H,0,0.282083002,-0.3604366548,-0.0000117104 H,0,0.2821029789,1.4440000799,0.000021187 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0815 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0815 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0815 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0815 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.4617 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4617 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 113.0766 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 123.4617 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 123.4617 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 113.0766 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 179.9997 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -179.9996 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 -1.641612 0.541803 -0.000008 2 6 0 -0.314205 0.541789 -0.000001 3 1 0 -2.237901 1.444028 0.000008 4 1 0 -2.237921 -0.360409 -0.000024 5 1 0 0.282083 -0.360437 -0.000012 6 1 0 0.282103 1.444000 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327407 0.000000 3 H 1.081467 2.124768 0.000000 4 H 1.081466 2.124768 1.804437 0.000000 5 H 2.124768 1.081467 3.099421 2.520004 0.000000 6 H 2.124768 1.081466 2.520004 3.099421 1.804437 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663703 0.000000 0.000004 2 6 0 0.663703 0.000000 -0.000003 3 1 0 -1.260002 -0.902219 -0.000012 4 1 0 -1.260002 0.902218 0.000021 5 1 0 1.260002 0.902219 0.000008 6 1 0 1.260002 -0.902218 -0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0099333 29.7769299 24.9525070 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.254217804910 0.000000138273 0.000007830971 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 C2 Shell 2 SP 6 bf 5 - 8 1.254217804931 -0.000000138325 -0.000005315447 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 H3 Shell 3 S 6 bf 9 - 9 -2.381058097040 -1.704946079816 -0.000022500018 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 H4 Shell 4 S 6 bf 10 - 10 -2.381058751836 1.704945173181 0.000038956285 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 2.381058096945 1.704946079986 0.000015308789 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 2.381058751805 -1.704945173037 -0.000046858199 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 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4988621743 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= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\ethene minimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. 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) = 0.251115937525E-01 A.U. after 2 cycles NFock= 1 Conv=0.28D-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=867399. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 21. LinEq1: Iter= 0 NonCon= 21 RMS=5.41D-01 Max=2.88D+00 NDo= 21 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=4.94D-02 Max=1.77D-01 NDo= 21 LinEq1: Iter= 2 NonCon= 21 RMS=8.34D-03 Max=2.85D-02 NDo= 21 LinEq1: Iter= 3 NonCon= 21 RMS=7.37D-04 Max=4.25D-03 NDo= 21 LinEq1: Iter= 4 NonCon= 20 RMS=4.47D-05 Max=2.00D-04 NDo= 21 LinEq1: Iter= 5 NonCon= 18 RMS=5.17D-06 Max=2.23D-05 NDo= 21 LinEq1: Iter= 6 NonCon= 11 RMS=1.85D-07 Max=9.50D-07 NDo= 21 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.70D-09 NDo= 21 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.73 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 (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98730 -0.75698 -0.58875 -0.53143 -0.44275 Alpha occ. eigenvalues -- -0.39229 Alpha virt. eigenvalues -- 0.04252 0.20077 0.21088 0.23166 0.23865 Alpha virt. eigenvalues -- 0.23912 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98730 -0.75698 -0.58875 -0.53143 -0.44275 1 1 C 1S 0.60026 0.44489 0.00000 0.00200 0.00000 2 1PX 0.18417 -0.32481 0.00000 0.61371 0.00000 3 1PY 0.00000 0.00000 0.56010 0.00000 0.50517 4 1PZ 0.00000 0.00000 0.00001 0.00000 0.00001 5 2 C 1S 0.60026 -0.44489 0.00000 0.00200 0.00000 6 1PX -0.18417 -0.32481 0.00000 -0.61371 0.00000 7 1PY 0.00000 0.00000 0.56010 0.00000 -0.50517 8 1PZ 0.00000 0.00000 0.00001 0.00000 -0.00001 9 3 H 1S 0.22997 0.31351 -0.30520 -0.24835 -0.34986 10 4 H 1S 0.22997 0.31351 0.30520 -0.24835 0.34986 11 5 H 1S 0.22997 -0.31351 0.30520 -0.24835 -0.34986 12 6 H 1S 0.22997 -0.31351 -0.30520 -0.24835 0.34986 6 7 8 9 10 O V V V V Eigenvalues -- -0.39229 0.04252 0.20077 0.21088 0.23166 1 1 C 1S 0.00000 0.00000 0.00000 0.06047 0.54628 2 1PX 0.00000 0.00000 0.00000 0.59588 0.19856 3 1PY -0.00001 -0.00001 0.43161 0.00000 0.00000 4 1PZ 0.70711 0.70711 0.00001 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 -0.06047 -0.54628 6 1PX 0.00001 0.00000 0.00000 0.59588 0.19856 7 1PY -0.00001 0.00001 0.43161 0.00000 0.00000 8 1PZ 0.70711 -0.70711 0.00001 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.39605 0.26577 -0.28474 10 4 H 1S 0.00000 0.00000 -0.39605 0.26578 -0.28474 11 5 H 1S 0.00000 0.00000 -0.39605 -0.26577 0.28474 12 6 H 1S 0.00000 0.00000 0.39605 -0.26578 0.28474 11 12 V V Eigenvalues -- 0.23865 0.23912 1 1 C 1S -0.00004 0.37375 2 1PX 0.00003 -0.29906 3 1PY 0.49478 0.00005 4 1PZ 0.00001 0.00000 5 2 C 1S -0.00004 0.37375 6 1PX -0.00003 0.29906 7 1PY -0.49478 -0.00005 8 1PZ -0.00001 0.00000 9 3 H 1S 0.35724 -0.36798 10 4 H 1S -0.35717 -0.36805 11 5 H 1S 0.35724 -0.36798 12 6 H 1S -0.35717 -0.36805 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11648 2 1PX -0.06546 1.03213 3 1PY 0.00000 0.00000 1.13781 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.32477 0.51256 0.00000 0.00000 1.11648 6 1PX -0.51256 -0.61012 0.00000 0.00001 0.06546 7 1PY 0.00000 0.00000 0.11703 -0.00002 0.00000 8 1PZ 0.00000 0.00001 -0.00002 1.00000 0.00000 9 3 H 1S 0.55404 -0.42378 -0.69536 -0.00001 -0.00386 10 4 H 1S 0.55404 -0.42378 0.69536 0.00001 -0.00386 11 5 H 1S -0.00386 -0.01646 -0.01160 0.00000 0.55404 12 6 H 1S -0.00386 -0.01646 0.01160 0.00000 0.55404 6 7 8 9 10 6 1PX 1.03213 7 1PY 0.00000 1.13781 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.01646 0.01160 0.00000 0.85679 10 4 H 1S 0.01646 -0.01160 0.00000 -0.00540 0.85679 11 5 H 1S 0.42378 0.69536 0.00001 0.09107 -0.02596 12 6 H 1S 0.42378 -0.69536 -0.00002 -0.02596 0.09107 11 12 11 5 H 1S 0.85679 12 6 H 1S -0.00540 0.85679 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11648 2 1PX 0.00000 1.03213 3 1PY 0.00000 0.00000 1.13781 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11648 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 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 1PX 1.03213 7 1PY 0.00000 1.13781 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.85679 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85679 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 0.85679 12 6 H 1S 0.00000 0.85679 Gross orbital populations: 1 1 1 C 1S 1.11648 2 1PX 1.03213 3 1PY 1.13781 4 1PZ 1.00000 5 2 C 1S 1.11648 6 1PX 1.03213 7 1PY 1.13781 8 1PZ 1.00000 9 3 H 1S 0.85679 10 4 H 1S 0.85679 11 5 H 1S 0.85679 12 6 H 1S 0.85679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286411 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286411 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856794 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856794 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856794 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856794 Mulliken charges: 1 1 C -0.286411 2 C -0.286411 3 H 0.143206 4 H 0.143206 5 H 0.143206 6 H 0.143206 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 APT charges: 1 1 C -0.339255 2 C -0.339255 3 H 0.169627 4 H 0.169627 5 H 0.169627 6 H 0.169627 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 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= 2.749886217432D+01 E-N=-4.056287057133D+01 KE=-6.985630099971D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987300 -0.958328 2 O -0.756983 -0.745447 3 O -0.588753 -0.548148 4 O -0.531425 -0.456564 5 O -0.442753 -0.437547 6 O -0.392286 -0.346781 7 V 0.042520 -0.210571 8 V 0.200774 -0.203958 9 V 0.210885 -0.126932 10 V 0.231664 -0.191054 11 V 0.238651 -0.160060 12 V 0.239117 -0.189474 Total kinetic energy from orbitals=-6.985630099971D+00 Exact polarizability: 28.972 0.000 11.797 0.000 0.000 3.425 Approx polarizability: 20.761 0.000 7.620 0.000 0.000 2.129 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -27.9940 -20.0532 -18.0305 -0.0004 -0.0001 -0.0001 Low frequencies --- 837.3113 868.3637 1048.2827 Diagonal vibrational polarizability: 0.8701509 1.2565923 3.3634512 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 A A A Frequencies -- 837.3113 868.3637 1048.2824 Red. masses -- 1.0539 1.0078 1.5397 Frc consts -- 0.4354 0.4478 0.9969 IR Inten -- 22.5093 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 3 1 0.42 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 4 1 -0.42 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 5 1 0.42 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.49 6 1 -0.42 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.49 4 5 6 A A A Frequencies -- 1067.2108 1131.2579 1323.6454 Red. masses -- 1.1607 1.5960 1.0102 Frc consts -- 0.7789 1.2034 1.0428 IR Inten -- 142.3484 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.16 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.08 0.00 -0.16 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.50 0.45 -0.19 0.00 0.42 -0.27 0.00 4 1 0.00 0.00 -0.50 -0.45 -0.19 0.00 0.42 0.27 0.00 5 1 0.00 0.00 -0.50 -0.45 0.19 0.00 -0.42 0.27 0.00 6 1 0.00 0.00 -0.50 0.45 0.19 0.00 -0.42 -0.27 0.00 7 8 9 A A A Frequencies -- 1333.5120 1777.5940 2709.8591 Red. masses -- 1.1038 7.6229 1.0829 Frc consts -- 1.1565 14.1918 4.6852 IR Inten -- 26.2206 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.55 0.00 0.00 0.00 -0.06 0.00 2 6 0.07 0.00 0.00 -0.55 0.00 0.00 0.00 0.06 0.00 3 1 -0.39 0.31 0.00 0.11 0.30 0.00 0.30 0.40 0.00 4 1 -0.39 -0.31 0.00 0.11 -0.30 0.00 -0.30 0.40 0.00 5 1 -0.39 0.31 0.00 -0.11 -0.30 0.00 -0.30 -0.40 0.00 6 1 -0.39 -0.31 0.00 -0.11 0.30 0.00 0.30 -0.40 0.00 10 11 12 A A A Frequencies -- 2743.8104 2784.2586 2789.2101 Red. masses -- 1.1051 1.0562 1.0551 Frc consts -- 4.9016 4.8243 4.8360 IR Inten -- 109.8245 0.0000 136.8371 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 2 6 0.00 0.07 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 3 1 -0.30 -0.40 0.00 -0.27 -0.42 0.00 0.28 0.42 0.00 4 1 0.30 -0.40 0.00 -0.27 0.42 0.00 0.28 -0.42 0.00 5 1 -0.30 -0.40 0.00 0.27 0.42 0.00 0.28 0.42 0.00 6 1 0.30 -0.40 0.00 0.27 -0.42 0.00 0.28 -0.42 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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 -- 11.71834 60.60871 72.32705 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 -0.00002 Z -0.00001 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.39130 1.42907 1.19753 Rotational constants (GHZ): 154.00993 29.77693 24.95251 Zero-point vibrational energy 122104.7 (Joules/Mol) 29.18373 (Kcal/Mol) Vibrational temperatures: 1204.70 1249.38 1508.24 1535.48 1627.63 (Kelvin) 1904.43 1918.62 2557.56 3898.88 3947.73 4005.92 4013.05 Zero-point correction= 0.046507 (Hartree/Particle) Thermal correction to Energy= 0.049571 Thermal correction to Enthalpy= 0.050516 Thermal correction to Gibbs Free Energy= 0.024336 Sum of electronic and zero-point Energies= 0.071619 Sum of electronic and thermal Energies= 0.074683 Sum of electronic and thermal Enthalpies= 0.075627 Sum of electronic and thermal Free Energies= 0.049447 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.107 8.287 55.100 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.580 Vibrational 29.329 2.326 0.593 Q Log10(Q) Ln(Q) Total Bot 0.640195D-11 -11.193687 -25.774418 Total V=0 0.157801D+11 10.198109 23.482014 Vib (Bot) 0.427755D-21 -21.368805 -49.203492 Vib (V=0) 0.105437D+01 0.022992 0.052940 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.256565D+04 3.409197 7.849967 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151299 0.000000181 0.000000423 2 6 -0.000151299 -0.000000181 0.000000325 3 1 -0.000118598 0.000050993 -0.000000194 4 1 -0.000118640 -0.000051116 -0.000000206 5 1 0.000118598 -0.000050993 -0.000000170 6 1 0.000118640 0.000051116 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151299 RMS 0.000079054 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108060 RMS 0.000073919 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 0.78772 R2 0.03154 0.27165 R3 0.03154 0.01307 0.27165 R4 0.03154 0.00117 0.00098 0.27165 R5 0.03154 0.00098 0.00117 0.01307 0.27165 A1 0.01658 0.01857 -0.02070 0.00207 -0.00143 A2 0.01658 -0.02070 0.01857 -0.00143 0.00207 A3 -0.03315 0.00213 0.00213 -0.00064 -0.00064 A4 0.01658 0.00207 -0.00143 0.01857 -0.02070 A5 0.01658 -0.00143 0.00207 -0.02070 0.01857 A6 -0.03315 -0.00064 -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 0.07332 A2 -0.04359 0.07332 A3 -0.02973 -0.02973 0.05946 A4 0.00342 -0.00204 -0.00138 0.07332 A5 -0.00204 0.00342 -0.00138 -0.04359 0.07332 A6 -0.00138 -0.00138 0.00276 -0.02973 -0.02973 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 0.05946 D1 0.00000 0.03232 D2 0.00000 0.00523 0.02424 D3 0.00000 0.00523 -0.01378 0.02424 D4 0.00000 -0.02186 0.00523 0.00523 0.03232 ITU= 0 Eigenvalues --- 0.02092 0.03801 0.05417 0.08493 0.08831 Eigenvalues --- 0.10320 0.11006 0.26663 0.27107 0.27953 Eigenvalues --- 0.28268 0.80009 Angle between quadratic step and forces= 35.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058205 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50844 0.00009 0.00000 -0.00009 -0.00009 2.50835 R2 2.04368 0.00011 0.00000 0.00039 0.00039 2.04407 R3 2.04368 0.00011 0.00000 0.00040 0.00040 2.04407 R4 2.04368 0.00011 0.00000 0.00039 0.00039 2.04407 R5 2.04368 0.00011 0.00000 0.00040 0.00040 2.04407 A1 2.15481 0.00005 0.00000 0.00054 0.00054 2.15535 A2 2.15481 0.00005 0.00000 0.00054 0.00054 2.15535 A3 1.97356 -0.00010 0.00000 -0.00108 -0.00108 1.97248 A4 2.15481 0.00005 0.00000 0.00054 0.00054 2.15535 A5 2.15481 0.00005 0.00000 0.00054 0.00054 2.15535 A6 1.97356 -0.00010 0.00000 -0.00108 -0.00108 1.97248 D1 3.14159 0.00000 0.00000 0.00001 0.00001 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 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.001092 0.001800 YES RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-2.374464D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0815 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0815 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0815 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0815 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 123.4617 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4617 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.0766 -DE/DX = -0.0001 ! ! A4 A(1,2,5) 123.4617 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.4617 -DE/DX = 0.0 ! ! A6 A(5,2,6) 113.0766 -DE/DX = -0.0001 ! ! D1 D(3,1,2,5) 179.9997 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 180.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C2H4|CJC415|23-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.6416123369,0.5418028073,-0.0000077533|C,-0.31 42053831,0.5417885128,-0.0000007965|H,-2.237900722,1.4440279748,0.0000 082972|H,-2.2379206989,-0.36040876,-0.0000242241|H,0.282083002,-0.3604 366548,-0.0000117104|H,0.2821029789,1.4440000799,0.000021187||Version= EM64W-G09RevD.01|State=1-A|HF=0.0251116|RMSD=2.775e-010|RMSF=7.905e-00 5|ZeroPoint=0.0465072|Thermal=0.0495714|Dipole=0.,0.,0.0000036|DipoleD eriv=-0.3266615,-0.0000002,0.0000002,-0.0000001,-0.3361447,0.0000003,- 0.000001,0.0000003,-0.3549582,-0.3266615,-0.0000002,0.,-0.0000001,-0.3 361447,0.0000003,0.0000011,0.0000003,-0.3549582,0.1633288,-0.0347595,- 0.0000006,-0.1048058,0.168074,-0.0000006,-0.0000016,-0.0000004,0.17747 91,0.1633319,0.0347597,0.0000007,0.1048059,0.168071,0.0000002,0.000002 2,0.,0.1774791,0.1633288,-0.0347595,-0.0000008,-0.1048058,0.168074,-0. 0000009,-0.0000023,-0.0000003,0.1774791,0.1633319,0.0347597,0.0000004, 0.1048059,0.168071,0.0000005,0.0000016,0.,0.1774791|Polar=28.9722357,- 0.0001878,11.7974753,0.0001359,0.000152,3.4246895|HyperPolar=0.,0.,0., 0.,-0.0000355,0.0000013,0.0000404,0.,0.,0.00003|PG=C01 [X(C2H4)]|NImag =0||0.89348853,-0.00000500,0.41500284,0.00000348,0.00000512,0.13140451 ,-0.64414943,0.00000616,-0.00000302,0.89348853,0.00000616,-0.07141330, -0.00000026,-0.00000500,0.41500284,-0.00000311,-0.00000026,-0.05702115 ,0.00000438,0.00000516,0.13140451,-0.09056885,0.08432532,0.00000153,-0 .03409835,0.02915258,0.00000036,0.12200910,0.08741176,-0.16969160,-0.0 0000220,0.01290588,-0.00210552,-0.00000010,-0.10697158,0.19561258,0.00 000162,-0.00000222,-0.04339307,0.00000005,-0.00000004,0.00620141,-0.00 000174,0.00000297,0.02299883,-0.09057270,-0.08432719,-0.00000151,-0.03 409926,-0.02915188,-0.00000070,0.00624767,0.00666467,0.00000012,0.1220 1388,-0.08741364,-0.16968788,-0.00000236,-0.01290516,-0.00210459,-0.00 000020,-0.00666536,-0.02485861,-0.00000063,0.10697332,0.19560792,-0.00 000153,-0.00000233,-0.04339302,-0.00000042,-0.00000025,0.00620140,-0.0 0000012,-0.00000057,0.00863405,0.00000212,0.00000326,0.02299878,-0.034 09835,0.02915258,0.00000029,-0.09056885,0.08432532,0.00000107,-0.00306 564,0.00007411,-0.00000008,-0.00052392,0.00008491,0.00000003,0.1220091 0,0.01290588,-0.00210552,-0.00000007,0.08741176,-0.16969160,-0.0000015 3,0.00007411,-0.00024973,-0.00000017,-0.00008487,0.00129291,0.00000010 ,-0.10697158,0.19561258,0.,0.00000004,0.00620141,0.00000110,-0.0000015 4,-0.04339307,-0.00000005,-0.00000020,0.00997669,0.,0.00000010,-0.0044 1795,-0.00000116,0.00000224,0.02299883,-0.03409926,-0.02915188,-0.0000 0077,-0.09057270,-0.08432719,-0.00000200,-0.00052392,-0.00008487,0.000 00003,-0.00306564,-0.00007404,-0.00000008,0.00624767,0.00666467,0.0000 0010,0.12201388,-0.01290516,-0.00210459,-0.00000024,-0.08741364,-0.169 68788,-0.00000307,0.00008491,0.00129291,0.00000011,-0.00007404,-0.0002 4973,-0.00000020,-0.00666536,-0.02485861,-0.00000065,0.10697332,0.1956 0792,-0.00000046,-0.00000035,0.00620140,-0.00000209,-0.00000306,-0.043 39302,0.00000001,0.00000011,-0.00441795,-0.00000005,-0.00000017,0.0099 7670,-0.00000015,-0.00000057,0.00863405,0.00000274,0.00000405,0.022998 78||-0.00015130,-0.00000018,-0.00000042,0.00015130,0.00000018,-0.00000 033,0.00011860,-0.00005099,0.00000019,0.00011864,0.00005112,0.00000021 ,-0.00011860,0.00005099,0.00000017,-0.00011864,-0.00005112,0.00000018| ||@ I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA 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 Tue Jan 23 17:54:58 2018.