Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 952. 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 19-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\diene ophile_jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 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 0.15974 -0.39936 0. H -0.45159 -0.99625 0.66343 H 0.77107 -0.99625 -0.66342 C 0.15974 0.92795 0. H 0.77108 1.52484 0.66343 H -0.45158 1.52484 -0.66342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 estimate D2E/DX2 ! ! R2 R(1,3) 1.0817 estimate D2E/DX2 ! ! R3 R(1,4) 1.3273 estimate D2E/DX2 ! ! R4 R(4,5) 1.0817 estimate D2E/DX2 ! ! R5 R(4,6) 1.0817 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.0199 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.4897 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.4903 estimate D2E/DX2 ! ! A4 A(1,4,5) 123.4897 estimate D2E/DX2 ! ! A5 A(1,4,6) 123.4903 estimate D2E/DX2 ! ! A6 A(5,4,6) 113.0199 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 85.32 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -94.68 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -94.68 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 85.32 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 0.159744 -0.399361 0.000000 2 1 0 -0.451592 -0.996247 0.663428 3 1 0 0.771072 -0.996251 -0.663418 4 6 0 0.159744 0.927953 0.000000 5 1 0 0.771081 1.524839 0.663428 6 1 0 -0.451583 1.524843 -0.663418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081731 0.000000 3 H 1.081722 1.804281 0.000000 4 C 1.327314 2.125186 2.125184 0.000000 5 H 2.125186 2.801929 2.848932 1.081731 0.000000 6 H 2.125184 2.848932 2.801928 1.081722 1.804281 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.663657 -0.000001 2 1 0 0.611337 1.260543 0.663427 3 1 0 -0.611328 1.260547 -0.663420 4 6 0 0.000000 -0.663657 -0.000001 5 1 0 -0.611337 -1.260543 0.663427 6 1 0 0.611328 -1.260547 -0.663420 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0365218 27.3431895 26.9528253 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.254129976172 -0.000002258223 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 1.155258937982 2.382081048726 1.253694876179 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 H3 Shell 3 S 6 bf 6 - 6 -1.155242289495 2.382088607631 -1.253681326843 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 C4 Shell 4 SP 6 bf 7 - 10 0.000000000000 -1.254129976172 -0.000002258223 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 H5 Shell 5 S 6 bf 11 - 11 -1.155258937982 -2.382081048726 1.253694876179 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 1.155242289495 -2.382088607631 -1.253681326843 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 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4879873656 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= 7.07D-01 NBF= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) Virtual (A) (A) (B) (B) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884447. 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=2 I1= 1 I= 7 J= 3 Cut=1.00D-07 Err=1.15D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.115397328843 A.U. after 12 cycles NFock= 11 Conv=0.19D-08 -V/T= 1.0167 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) Virtual (A) (B) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98004 -0.75470 -0.54340 -0.52761 -0.52405 Alpha occ. eigenvalues -- -0.30431 Alpha virt. eigenvalues -- -0.00588 0.21113 0.21828 0.22608 0.23154 Alpha virt. eigenvalues -- 0.24098 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98004 -0.75470 -0.54340 -0.52761 -0.52405 1 1 C 1S 0.59989 0.44380 0.00000 -0.00331 0.00000 2 1PX 0.00000 0.00000 0.19273 0.00001 0.51712 3 1PY -0.18223 0.32555 -0.00003 0.61507 0.00000 4 1PZ 0.00000 0.00000 0.52791 0.00003 0.23358 5 2 H 1S 0.23122 0.31389 0.30344 0.24667 0.29835 6 3 H 1S 0.23123 0.31390 -0.30347 0.24665 -0.29835 7 4 C 1S 0.59989 -0.44380 0.00000 -0.00331 0.00000 8 1PX 0.00000 0.00000 -0.19273 -0.00001 0.51712 9 1PY 0.18223 0.32555 0.00003 -0.61507 0.00000 10 1PZ 0.00000 0.00000 0.52791 0.00003 -0.23358 11 5 H 1S 0.23122 -0.31389 0.30344 0.24667 -0.29835 12 6 H 1S 0.23123 -0.31390 -0.30347 0.24665 0.29835 6 7 8 9 10 O V V V V Eigenvalues -- -0.30431 -0.00588 0.21113 0.21828 0.22608 1 1 C 1S 0.00000 0.00000 -0.02500 0.00002 0.00007 2 1PX -0.42081 0.56424 0.00002 0.38012 0.23559 3 1PY 0.00000 0.00000 0.58154 0.00002 -0.00007 4 1PZ 0.52075 -0.37324 0.00003 0.28637 0.41744 5 2 H 1S 0.16084 0.14548 -0.28391 -0.36982 -0.36760 6 3 H 1S -0.16084 -0.14547 -0.28387 0.36978 0.36757 7 4 C 1S 0.00000 0.00000 0.02500 0.00002 -0.00007 8 1PX -0.42081 -0.56424 0.00002 -0.38012 0.23559 9 1PY 0.00000 0.00000 0.58154 -0.00002 -0.00007 10 1PZ -0.52075 -0.37324 -0.00003 0.28637 -0.41744 11 5 H 1S -0.16084 0.14548 0.28391 -0.36982 0.36760 12 6 H 1S 0.16084 -0.14547 0.28387 0.36978 -0.36757 11 12 V V Eigenvalues -- 0.23154 0.24098 1 1 C 1S 0.54993 0.37433 2 1PX -0.00003 -0.00002 3 1PY -0.23628 0.29747 4 1PZ -0.00006 -0.00002 5 2 H 1S -0.26617 -0.36834 6 3 H 1S -0.26627 -0.36839 7 4 C 1S -0.54993 0.37433 8 1PX -0.00003 0.00002 9 1PY -0.23628 -0.29747 10 1PZ 0.00006 -0.00002 11 5 H 1S 0.26617 -0.36834 12 6 H 1S 0.26627 -0.36839 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11366 2 1PX 0.00000 0.96328 3 1PY 0.06625 0.00000 1.03499 4 1PZ 0.00000 0.00679 0.00000 1.20886 5 2 H 1S 0.55440 0.29017 0.42353 0.62729 0.83961 6 3 H 1S 0.55440 -0.29017 0.42353 -0.62728 0.01174 7 4 C 1S 0.32583 0.00000 -0.51166 0.00000 -0.00283 8 1PX 0.00000 0.81470 0.00000 -0.40018 0.05623 9 1PY 0.51166 0.00000 -0.61107 0.00000 -0.01478 10 1PZ 0.00000 0.40018 0.00000 -0.09412 0.01350 11 5 H 1S -0.00283 -0.05623 0.01478 0.01350 -0.01404 12 6 H 1S -0.00283 0.05623 0.01478 -0.01350 0.07714 6 7 8 9 10 6 3 H 1S 0.83961 7 4 C 1S -0.00283 1.11366 8 1PX -0.05623 0.00000 0.96328 9 1PY -0.01478 -0.06625 0.00000 1.03499 10 1PZ -0.01350 0.00000 -0.00679 0.00000 1.20886 11 5 H 1S 0.07714 0.55440 -0.29017 -0.42353 0.62729 12 6 H 1S -0.01404 0.55440 0.29017 -0.42353 -0.62728 11 12 11 5 H 1S 0.83961 12 6 H 1S 0.01174 0.83961 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11366 2 1PX 0.00000 0.96328 3 1PY 0.00000 0.00000 1.03499 4 1PZ 0.00000 0.00000 0.00000 1.20886 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83961 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 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 H 1S 0.83961 7 4 C 1S 0.00000 1.11366 8 1PX 0.00000 0.00000 0.96328 9 1PY 0.00000 0.00000 0.00000 1.03499 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.20886 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 0.83961 12 6 H 1S 0.00000 0.83961 Gross orbital populations: 1 1 1 C 1S 1.11366 2 1PX 0.96328 3 1PY 1.03499 4 1PZ 1.20886 5 2 H 1S 0.83961 6 3 H 1S 0.83961 7 4 C 1S 1.11366 8 1PX 0.96328 9 1PY 1.03499 10 1PZ 1.20886 11 5 H 1S 0.83961 12 6 H 1S 0.83961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.320784 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.839608 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.839609 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.320784 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839608 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839609 Mulliken charges: 1 1 C -0.320784 2 H 0.160392 3 H 0.160391 4 C -0.320784 5 H 0.160392 6 H 0.160391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.748798736559D+01 E-N=-4.057993717953D+01 KE=-6.897012223427D+00 Symmetry A KE=-3.847144708517D+00 Symmetry B KE=-3.049867514910D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.980035 -0.958041 2 O -0.754699 -0.746411 3 O -0.543400 -0.510249 4 O -0.527614 -0.455282 5 O -0.524055 -0.499730 6 O -0.304313 -0.278793 7 V -0.005884 -0.266630 8 V 0.211126 -0.134994 9 V 0.218282 -0.177286 10 V 0.226078 -0.174252 11 V 0.231543 -0.184653 12 V 0.240977 -0.188341 Total kinetic energy from orbitals=-6.897012223427D+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 -0.000002027 -0.040836102 0.000002290 2 1 0.024937909 -0.001587248 0.023607047 3 1 -0.024935793 -0.001589270 -0.023609337 4 6 0.000002027 0.040836102 0.000002290 5 1 -0.024937909 0.001587248 0.023607047 6 1 0.024935793 0.001589270 -0.023609337 ------------------------------------------------------------------- Cartesian Forces: Max 0.040836102 RMS 0.021163435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044012621 RMS 0.018932099 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 0.35786 R2 0.00000 0.35787 R3 0.00000 0.00000 0.60145 R4 0.00000 0.00000 0.00000 0.35786 R5 0.00000 0.00000 0.00000 0.00000 0.35787 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 0.03050 D2 0.00000 0.00000 0.03050 D3 0.00000 0.00000 0.00000 0.03050 D4 0.00000 0.00000 0.00000 0.00000 0.03050 ITU= 0 Eigenvalues --- 0.03050 0.03050 0.03050 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.35786 0.35786 0.35787 Eigenvalues --- 0.35787 0.60145 RFO step: Lambda=-4.71559197D-02 EMin= 3.05025217D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09146960 RMS(Int)= 0.09169896 Iteration 2 RMS(Cart)= 0.07837502 RMS(Int)= 0.00332523 Iteration 3 RMS(Cart)= 0.00348111 RMS(Int)= 0.00000474 Iteration 4 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.25D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04418 0.00126 0.00000 0.00311 0.00311 2.04729 R2 2.04416 0.00126 0.00000 0.00312 0.00312 2.04728 R3 2.50826 0.04401 0.00000 0.06786 0.06786 2.57612 R4 2.04418 0.00126 0.00000 0.00311 0.00311 2.04729 R5 2.04416 0.00126 0.00000 0.00312 0.00312 2.04728 A1 1.97257 -0.00146 0.00000 -0.00703 -0.00703 1.96554 A2 2.15530 0.00073 0.00000 0.00352 0.00352 2.15882 A3 2.15531 0.00073 0.00000 0.00352 0.00352 2.15883 A4 2.15530 0.00073 0.00000 0.00352 0.00352 2.15882 A5 2.15531 0.00073 0.00000 0.00352 0.00352 2.15883 A6 1.97257 -0.00146 0.00000 -0.00703 -0.00703 1.96554 D1 1.48911 -0.02927 0.00000 -0.37689 -0.37689 1.11223 D2 -1.65248 -0.02927 0.00000 -0.37688 -0.37688 -2.02936 D3 -1.65248 -0.02927 0.00000 -0.37688 -0.37688 -2.02936 D4 1.48911 -0.02927 0.00000 -0.37688 -0.37688 1.11224 Item Value Threshold Converged? Maximum Force 0.044013 0.000450 NO RMS Force 0.018932 0.000300 NO Maximum Displacement 0.256036 0.001800 NO RMS Displacement 0.167434 0.001200 NO Predicted change in Energy=-3.708713D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159743 -0.417315 0.000000 2 1 0 -0.316104 -1.018283 0.765582 3 1 0 0.635587 -1.018291 -0.765572 4 6 0 0.159746 0.945907 0.000000 5 1 0 0.635593 1.546875 0.765582 6 1 0 -0.316098 1.546883 -0.765572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083378 0.000000 3 H 1.083374 1.802816 0.000000 4 C 1.363223 2.161155 2.161157 0.000000 5 H 2.161155 2.736012 2.987392 1.083378 0.000000 6 H 2.161157 2.987392 2.736024 1.083374 1.802816 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.681611 -0.000001 2 1 0 0.475845 1.282580 0.765580 3 1 0 -0.475845 1.282586 -0.765573 4 6 0 0.000000 -0.681611 -0.000001 5 1 0 -0.475845 -1.282580 0.765580 6 1 0 0.475845 -1.282586 -0.765573 --------------------------------------------------------------------- Rotational constants (GHZ): 154.2869555 27.0333795 25.0875632 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.3116006119 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= 7.07D-01 NBF= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\dieneophile_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) Virtual (A) (B) (A) (B) (B) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884447. 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=2 I1= 1 I= 7 J= 3 Cut=1.00D-07 Err=1.68D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.763235504957E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0111 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 -0.000000454 0.020265290 0.000001304 2 1 0.022263469 0.002523541 0.012700318 3 1 -0.022262837 0.002522956 -0.012701622 4 6 0.000000454 -0.020265290 0.000001304 5 1 -0.022263469 -0.002523541 0.012700318 6 1 0.022262837 -0.002522956 -0.012701622 ------------------------------------------------------------------- Cartesian Forces: Max 0.022263469 RMS 0.013893807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025311786 RMS 0.013108060 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.91D-02 DEPred=-3.71D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.57D-01 DXNew= 5.0454D-01 2.2708D+00 Trust test= 1.05D+00 RLast= 7.57D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35855 R2 0.00069 0.35856 R3 0.01270 0.01270 0.81799 R4 0.00069 0.00069 0.01270 0.35855 R5 0.00069 0.00069 0.01270 0.00069 0.35856 A1 -0.00071 -0.00071 -0.01322 -0.00071 -0.00071 A2 0.00036 0.00036 0.00661 0.00036 0.00036 A3 0.00036 0.00036 0.00661 0.00036 0.00036 A4 0.00036 0.00036 0.00661 0.00036 0.00036 A5 0.00036 0.00036 0.00661 0.00036 0.00036 A6 -0.00071 -0.00071 -0.01322 -0.00071 -0.00071 D1 -0.00097 -0.00097 -0.00888 -0.00097 -0.00097 D2 -0.00097 -0.00097 -0.00888 -0.00097 -0.00097 D3 -0.00097 -0.00097 -0.00888 -0.00097 -0.00097 D4 -0.00097 -0.00097 -0.00887 -0.00097 -0.00097 A1 A2 A3 A4 A5 A1 0.16074 A2 -0.00037 0.16019 A3 -0.00037 0.00019 0.16019 A4 -0.00037 0.00019 0.00019 0.16019 A5 -0.00037 0.00019 0.00019 0.00019 0.16019 A6 0.00074 -0.00037 -0.00037 -0.00037 -0.00037 D1 0.00102 -0.00051 -0.00051 -0.00051 -0.00051 D2 0.00102 -0.00051 -0.00051 -0.00051 -0.00051 D3 0.00102 -0.00051 -0.00051 -0.00051 -0.00051 D4 0.00102 -0.00051 -0.00051 -0.00051 -0.00051 A6 D1 D2 D3 D4 A6 0.16074 D1 0.00102 0.02740 D2 0.00102 -0.00310 0.02740 D3 0.00102 -0.00310 -0.00310 0.02740 D4 0.00102 -0.00310 -0.00310 -0.00310 0.02740 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01760 0.03050 0.03050 0.16000 0.16000 Eigenvalues --- 0.16000 0.16147 0.35786 0.35786 0.35787 Eigenvalues --- 0.35924 0.82060 RFO step: Lambda=-3.87600360D-02 EMin= 1.75992324D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09318130 RMS(Int)= 0.37277949 Iteration 2 RMS(Cart)= 0.08851596 RMS(Int)= 0.26950718 Iteration 3 RMS(Cart)= 0.08851237 RMS(Int)= 0.16624836 Iteration 4 RMS(Cart)= 0.08851234 RMS(Int)= 0.06305758 Iteration 5 RMS(Cart)= 0.05397683 RMS(Int)= 0.00158368 Iteration 6 RMS(Cart)= 0.00165159 RMS(Int)= 0.00000107 Iteration 7 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000000 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.39D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04729 -0.00220 0.00622 -0.01807 -0.01185 2.03544 R2 2.04728 -0.00220 0.00624 -0.01808 -0.01183 2.03545 R3 2.57612 -0.02531 0.13572 -0.19539 -0.05968 2.51644 R4 2.04729 -0.00220 0.00622 -0.01807 -0.01185 2.03544 R5 2.04728 -0.00220 0.00624 -0.01808 -0.01183 2.03545 A1 1.96554 0.00213 -0.01407 0.03659 0.02253 1.98806 A2 2.15882 -0.00107 0.00703 -0.01830 -0.01126 2.14756 A3 2.15883 -0.00107 0.00703 -0.01830 -0.01126 2.14756 A4 2.15882 -0.00107 0.00703 -0.01830 -0.01126 2.14756 A5 2.15883 -0.00107 0.00703 -0.01830 -0.01126 2.14756 A6 1.96554 0.00213 -0.01407 0.03659 0.02253 1.98806 D1 1.11223 -0.02181 -0.75378 -0.16706 -0.92084 0.19139 D2 -2.02936 -0.02181 -0.75377 -0.16707 -0.92083 -2.95019 D3 -2.02936 -0.02181 -0.75377 -0.16707 -0.92083 -2.95019 D4 1.11224 -0.02181 -0.75376 -0.16707 -0.92083 0.19141 Item Value Threshold Converged? Maximum Force 0.025312 0.000450 NO RMS Force 0.013108 0.000300 NO Maximum Displacement 0.736191 0.001800 NO RMS Displacement 0.402930 0.001200 NO Predicted change in Energy=-5.203719D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159741 -0.401526 0.000003 2 1 0 0.073472 -0.988887 0.898740 3 1 0 0.246015 -0.988895 -0.898733 4 6 0 0.159747 0.930118 0.000003 5 1 0 0.246017 1.517479 0.898740 6 1 0 0.073473 1.517487 -0.898733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077109 0.000000 3 H 1.077113 1.805735 0.000000 4 C 1.331644 2.120790 2.120796 0.000000 5 H 2.120790 2.512298 3.084286 1.077109 0.000000 6 H 2.120796 3.084286 2.512314 1.077113 1.805735 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.665822 0.000000 2 1 0 0.086267 1.253183 0.898737 3 1 0 -0.086277 1.253191 -0.898736 4 6 0 0.000000 -0.665822 0.000000 5 1 0 -0.086267 -1.253183 0.898737 6 1 0 0.086277 -1.253191 -0.898736 --------------------------------------------------------------------- Rotational constants (GHZ): 153.7885787 29.7269207 24.9854860 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5140471279 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= 7.07D-01 NBF= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\dieneophile_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) Virtual (A) (B) (A) (B) (B) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884447. 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=2 I1= 1 I= 7 J= 3 Cut=1.00D-07 Err=3.17D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.267194201688E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0038 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 0.000001010 0.006868816 -0.000001357 2 1 0.004523418 -0.001931094 0.001833820 3 1 -0.004524011 -0.001929653 -0.001832464 4 6 -0.000001010 -0.006868816 -0.000001357 5 1 -0.004523418 0.001931094 0.001833820 6 1 0.004524011 0.001929653 -0.001832464 ------------------------------------------------------------------- Cartesian Forces: Max 0.006868816 RMS 0.003371154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003991288 RMS 0.002536963 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 2 3 DE= -4.96D-02 DEPred=-5.20D-02 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.84D+00 DXNew= 8.4853D-01 5.5296D+00 Trust test= 9.53D-01 RLast= 1.84D+00 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35880 R2 0.00094 0.35881 R3 0.01372 0.01372 0.82021 R4 0.00094 0.00094 0.01372 0.35880 R5 0.00094 0.00094 0.01372 0.00094 0.35881 A1 -0.00091 -0.00091 -0.01411 -0.00091 -0.00091 A2 0.00046 0.00046 0.00705 0.00046 0.00046 A3 0.00046 0.00046 0.00705 0.00046 0.00046 A4 0.00046 0.00046 0.00705 0.00046 0.00046 A5 0.00046 0.00046 0.00705 0.00046 0.00046 A6 -0.00091 -0.00091 -0.01411 -0.00091 -0.00091 D1 -0.00020 -0.00020 -0.00767 -0.00020 -0.00020 D2 -0.00020 -0.00020 -0.00767 -0.00020 -0.00020 D3 -0.00020 -0.00020 -0.00767 -0.00020 -0.00020 D4 -0.00020 -0.00020 -0.00767 -0.00020 -0.00020 A1 A2 A3 A4 A5 A1 0.16089 A2 -0.00045 0.16022 A3 -0.00045 0.00022 0.16022 A4 -0.00045 0.00022 0.00022 0.16022 A5 -0.00045 0.00022 0.00022 0.00022 0.16022 A6 0.00089 -0.00045 -0.00045 -0.00045 -0.00045 D1 0.00034 -0.00017 -0.00017 -0.00017 -0.00017 D2 0.00034 -0.00017 -0.00017 -0.00017 -0.00017 D3 0.00034 -0.00017 -0.00017 -0.00017 -0.00017 D4 0.00034 -0.00017 -0.00017 -0.00017 -0.00017 A6 D1 D2 D3 D4 A6 0.16089 D1 0.00034 0.02785 D2 0.00034 -0.00265 0.02785 D3 0.00034 -0.00265 -0.00265 0.02785 D4 0.00034 -0.00265 -0.00265 -0.00265 0.02785 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01959 0.03050 0.03050 0.16000 0.16000 Eigenvalues --- 0.16000 0.16175 0.35786 0.35786 0.35787 Eigenvalues --- 0.36000 0.82305 RFO step: Lambda=-1.64534442D-04 EMin= 1.95910176D-02 Quartic linear search produced a step of 0.19279. Iteration 1 RMS(Cart)= 0.07987552 RMS(Int)= 0.00347544 Iteration 2 RMS(Cart)= 0.00362831 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.67D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03544 0.00222 -0.00228 0.00841 0.00613 2.04157 R2 2.03545 0.00222 -0.00228 0.00840 0.00612 2.04157 R3 2.51644 -0.00301 -0.01151 0.00035 -0.01116 2.50529 R4 2.03544 0.00222 -0.00228 0.00841 0.00613 2.04157 R5 2.03545 0.00222 -0.00228 0.00840 0.00612 2.04157 A1 1.98806 -0.00117 0.00434 -0.01088 -0.00654 1.98152 A2 2.14756 0.00058 -0.00217 0.00544 0.00327 2.15083 A3 2.14756 0.00058 -0.00217 0.00544 0.00327 2.15083 A4 2.14756 0.00058 -0.00217 0.00544 0.00327 2.15083 A5 2.14756 0.00058 -0.00217 0.00544 0.00327 2.15083 A6 1.98806 -0.00117 0.00434 -0.01088 -0.00654 1.98152 D1 0.19139 -0.00399 -0.17753 -0.00366 -0.18119 0.01020 D2 -2.95019 -0.00399 -0.17753 -0.00368 -0.18121 -3.13140 D3 -2.95019 -0.00399 -0.17753 -0.00368 -0.18121 -3.13140 D4 0.19141 -0.00399 -0.17753 -0.00369 -0.18122 0.01019 Item Value Threshold Converged? Maximum Force 0.003991 0.000450 NO RMS Force 0.002537 0.000300 NO Maximum Displacement 0.154330 0.001800 NO RMS Displacement 0.079883 0.001200 NO Predicted change in Energy=-1.668807D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159745 -0.398574 0.000004 2 1 0 0.155138 -0.990664 0.903643 3 1 0 0.164348 -0.990664 -0.903637 4 6 0 0.159744 0.927166 0.000004 5 1 0 0.164351 1.519256 0.903643 6 1 0 0.155141 1.519256 -0.903637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080350 0.000000 3 H 1.080351 1.807304 0.000000 4 C 1.325740 2.120061 2.120062 0.000000 5 H 2.120061 2.509938 3.092889 1.080350 0.000000 6 H 2.120062 3.092889 2.509937 1.080351 1.807304 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.662870 0.000000 2 1 0 0.004607 1.254960 0.903640 3 1 0 -0.004603 1.254960 -0.903641 4 6 0 0.000000 -0.662870 0.000000 5 1 0 -0.004607 -1.254960 0.903640 6 1 0 0.004603 -1.254960 -0.903641 --------------------------------------------------------------------- Rotational constants (GHZ): 153.5215852 29.9136276 25.0356862 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5175519318 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= 7.07D-01 NBF= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\dieneophile_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (B) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884447. 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=2 I1= 1 I= 7 J= 3 Cut=1.00D-07 Err=9.53D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251379860792E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-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 -0.000000382 -0.001615966 -0.000000372 2 1 0.000248761 -0.001014063 0.000289428 3 1 -0.000248563 -0.001013822 -0.000289056 4 6 0.000000382 0.001615966 -0.000000372 5 1 -0.000248761 0.001014063 0.000289428 6 1 0.000248563 0.001013822 -0.000289056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001615966 RMS 0.000742256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003643851 RMS 0.001114934 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.58D-03 DEPred=-1.67D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 1.4270D+00 1.0889D+00 Trust test= 9.48D-01 RLast= 3.63D-01 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35765 R2 -0.00020 0.35767 R3 0.01288 0.01289 0.83240 R4 -0.00021 -0.00020 0.01288 0.35765 R5 -0.00020 -0.00020 0.01289 -0.00020 0.35767 A1 -0.00004 -0.00005 -0.01489 -0.00004 -0.00005 A2 0.00002 0.00002 0.00745 0.00002 0.00002 A3 0.00002 0.00002 0.00745 0.00002 0.00002 A4 0.00002 0.00002 0.00745 0.00002 0.00002 A5 0.00002 0.00002 0.00745 0.00002 0.00002 A6 -0.00004 -0.00005 -0.01489 -0.00004 -0.00005 D1 0.00086 0.00086 -0.00280 0.00086 0.00086 D2 0.00086 0.00086 -0.00280 0.00086 0.00086 D3 0.00086 0.00086 -0.00280 0.00086 0.00086 D4 0.00086 0.00086 -0.00279 0.00086 0.00086 A1 A2 A3 A4 A5 A1 0.16039 A2 -0.00020 0.16010 A3 -0.00020 0.00010 0.16010 A4 -0.00020 0.00010 0.00010 0.16010 A5 -0.00020 0.00010 0.00010 0.00010 0.16010 A6 0.00039 -0.00020 -0.00020 -0.00020 -0.00020 D1 -0.00091 0.00046 0.00046 0.00046 0.00046 D2 -0.00092 0.00046 0.00046 0.00046 0.00046 D3 -0.00092 0.00046 0.00046 0.00046 0.00046 D4 -0.00092 0.00046 0.00046 0.00046 0.00046 A6 D1 D2 D3 D4 A6 0.16039 D1 -0.00091 0.02818 D2 -0.00092 -0.00232 0.02818 D3 -0.00092 -0.00232 -0.00232 0.02818 D4 -0.00092 -0.00232 -0.00232 -0.00232 0.02819 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02107 0.03050 0.03050 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.35570 0.35786 0.35786 Eigenvalues --- 0.35787 0.83481 RFO step: Lambda=-3.78954731D-05 EMin= 2.10741887D-02 Quartic linear search produced a step of 0.05291. Iteration 1 RMS(Cart)= 0.00629524 RMS(Int)= 0.00001716 Iteration 2 RMS(Cart)= 0.00001824 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.50D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04157 0.00080 0.00032 0.00187 0.00219 2.04376 R2 2.04157 0.00080 0.00032 0.00187 0.00219 2.04376 R3 2.50529 0.00364 -0.00059 0.00438 0.00379 2.50908 R4 2.04157 0.00080 0.00032 0.00187 0.00219 2.04376 R5 2.04157 0.00080 0.00032 0.00187 0.00219 2.04376 A1 1.98152 -0.00094 -0.00035 -0.00537 -0.00571 1.97581 A2 2.15083 0.00047 0.00017 0.00268 0.00286 2.15369 A3 2.15083 0.00047 0.00017 0.00268 0.00286 2.15369 A4 2.15083 0.00047 0.00017 0.00268 0.00286 2.15369 A5 2.15083 0.00047 0.00017 0.00268 0.00286 2.15369 A6 1.98152 -0.00094 -0.00035 -0.00537 -0.00571 1.97581 D1 0.01020 -0.00021 -0.00959 -0.00099 -0.01058 -0.00038 D2 -3.13140 -0.00021 -0.00959 -0.00098 -0.01057 3.14121 D3 -3.13140 -0.00021 -0.00959 -0.00098 -0.01057 3.14121 D4 0.01019 -0.00021 -0.00959 -0.00098 -0.01057 -0.00038 Item Value Threshold Converged? Maximum Force 0.003644 0.000450 NO RMS Force 0.001115 0.000300 NO Maximum Displacement 0.009026 0.001800 NO RMS Displacement 0.006298 0.001200 NO Predicted change in Energy=-2.301141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159743 -0.399578 0.000003 2 1 0 0.159914 -0.994886 0.902929 3 1 0 0.159572 -0.994886 -0.902923 4 6 0 0.159745 0.928170 0.000003 5 1 0 0.159575 1.523478 0.902929 6 1 0 0.159917 1.523478 -0.902923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081511 0.000000 3 H 1.081511 1.805851 0.000000 4 C 1.327748 2.124481 2.124481 0.000000 5 H 2.124481 2.518365 3.098912 1.081511 0.000000 6 H 2.124481 3.098912 2.518363 1.081511 1.805851 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.663874 0.000000 2 1 0 -0.000172 1.259182 0.902925 3 1 0 0.000171 1.259182 -0.902926 4 6 0 0.000000 -0.663874 0.000000 5 1 0 0.000172 -1.259182 0.902925 6 1 0 -0.000171 -1.259182 -0.902926 --------------------------------------------------------------------- Rotational constants (GHZ): 153.7687583 29.7820177 24.9497389 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4979385441 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= 7.07D-01 NBF= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\dieneophile_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (B) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884447. 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=2 I1= 1 I= 7 J= 3 Cut=1.00D-07 Err=4.89D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251128984116E-01 A.U. after 8 cycles NFock= 7 Conv=0.26D-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 0.000000088 0.000621506 -0.000000074 2 1 -0.000009327 -0.000206959 -0.000066420 3 1 0.000009282 -0.000206953 0.000066494 4 6 -0.000000088 -0.000621506 -0.000000074 5 1 0.000009327 0.000206959 -0.000066420 6 1 -0.000009282 0.000206953 0.000066494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621506 RMS 0.000231165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285259 RMS 0.000141686 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 Update second derivatives using D2CorX and points 3 4 5 DE= -2.51D-05 DEPred=-2.30D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 1.8313D+00 7.2160D-02 Trust test= 1.09D+00 RLast= 2.41D-02 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35689 R2 -0.00097 0.35690 R3 0.01757 0.01757 0.89288 R4 -0.00097 -0.00097 0.01757 0.35689 R5 -0.00097 -0.00097 0.01757 -0.00097 0.35690 A1 0.00461 0.00461 -0.00144 0.00461 0.00461 A2 -0.00231 -0.00230 0.00072 -0.00231 -0.00230 A3 -0.00231 -0.00230 0.00072 -0.00231 -0.00230 A4 -0.00231 -0.00230 0.00072 -0.00231 -0.00230 A5 -0.00231 -0.00230 0.00072 -0.00231 -0.00230 A6 0.00461 0.00461 -0.00144 0.00461 0.00461 D1 0.00061 0.00061 -0.00677 0.00061 0.00061 D2 0.00061 0.00061 -0.00676 0.00061 0.00061 D3 0.00061 0.00061 -0.00676 0.00061 0.00061 D4 0.00061 0.00061 -0.00676 0.00061 0.00061 A1 A2 A3 A4 A5 A1 0.15181 A2 0.00410 0.15795 A3 0.00410 -0.00205 0.15795 A4 0.00410 -0.00205 -0.00205 0.15795 A5 0.00410 -0.00205 -0.00205 -0.00205 0.15795 A6 -0.00819 0.00410 0.00410 0.00410 0.00410 D1 -0.00200 0.00100 0.00100 0.00100 0.00100 D2 -0.00200 0.00100 0.00100 0.00100 0.00100 D3 -0.00200 0.00100 0.00100 0.00100 0.00100 D4 -0.00200 0.00100 0.00100 0.00100 0.00100 A6 D1 D2 D3 D4 A6 0.15181 D1 -0.00200 0.02845 D2 -0.00200 -0.00206 0.02845 D3 -0.00200 -0.00206 -0.00206 0.02845 D4 -0.00200 -0.00206 -0.00206 -0.00206 0.02845 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02159 0.03050 0.03050 0.13469 0.16000 Eigenvalues --- 0.16000 0.16000 0.35293 0.35786 0.35786 Eigenvalues --- 0.35787 0.89537 RFO step: Lambda=-1.52147209D-06 EMin= 2.15926486D-02 Quartic linear search produced a step of 0.10313. Iteration 1 RMS(Cart)= 0.00110147 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.51D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04376 0.00006 0.00023 0.00004 0.00027 2.04403 R2 2.04376 0.00006 0.00023 0.00004 0.00027 2.04403 R3 2.50908 -0.00021 0.00039 -0.00067 -0.00027 2.50880 R4 2.04376 0.00006 0.00023 0.00004 0.00027 2.04403 R5 2.04376 0.00006 0.00023 0.00004 0.00027 2.04403 A1 1.97581 -0.00029 -0.00059 -0.00158 -0.00217 1.97364 A2 2.15369 0.00014 0.00029 0.00079 0.00108 2.15477 A3 2.15369 0.00014 0.00029 0.00079 0.00108 2.15477 A4 2.15369 0.00014 0.00029 0.00079 0.00108 2.15477 A5 2.15369 0.00014 0.00029 0.00079 0.00108 2.15477 A6 1.97581 -0.00029 -0.00059 -0.00158 -0.00217 1.97364 D1 -0.00038 0.00001 -0.00109 0.00074 -0.00035 -0.00073 D2 3.14121 0.00001 -0.00109 0.00074 -0.00035 3.14086 D3 3.14121 0.00001 -0.00109 0.00074 -0.00035 3.14086 D4 -0.00038 0.00001 -0.00109 0.00073 -0.00036 -0.00073 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.001858 0.001800 NO RMS Displacement 0.001102 0.001200 YES Predicted change in Energy=-9.807568D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159744 -0.399505 0.000003 2 1 0 0.160074 -0.995869 0.902400 3 1 0 0.159412 -0.995869 -0.902394 4 6 0 0.159745 0.928097 0.000003 5 1 0 0.159415 1.524461 0.902400 6 1 0 0.160077 1.524461 -0.902394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081652 0.000000 3 H 1.081652 1.804795 0.000000 4 C 1.327602 2.125081 2.125081 0.000000 5 H 2.125081 2.520331 3.099895 1.081652 0.000000 6 H 2.125081 3.099895 2.520330 1.081652 1.804795 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.663801 0.000000 2 1 0 -0.000331 1.260165 0.902397 3 1 0 0.000331 1.260165 -0.902397 4 6 0 0.000000 -0.663801 0.000000 5 1 0 0.000331 -1.260165 0.902397 6 1 0 -0.000331 -1.260165 -0.902397 --------------------------------------------------------------------- Rotational constants (GHZ): 153.9488686 29.7685589 24.9450268 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4967477703 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= 7.07D-01 NBF= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\dieneophile_jmol.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 (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (B) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884447. 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=2 I1= 1 I= 7 J= 3 Cut=1.00D-07 Err=1.46D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251115951856E-01 A.U. after 7 cycles NFock= 6 Conv=0.18D-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 -0.000000022 0.000349671 -0.000000018 2 1 -0.000018006 -0.000054423 -0.000041200 3 1 0.000018018 -0.000054427 0.000041219 4 6 0.000000022 -0.000349671 -0.000000018 5 1 0.000018006 0.000054423 -0.000041200 6 1 -0.000018018 0.000054427 0.000041219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349671 RMS 0.000121216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240820 RMS 0.000075220 Search for a local minimum. Step number 6 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 3 4 5 6 DE= -1.30D-06 DEPred=-9.81D-07 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-03 DXNew= 1.8313D+00 1.1603D-02 Trust test= 1.33D+00 RLast= 3.87D-03 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35888 R2 0.00102 0.35890 R3 0.03177 0.03177 0.92552 R4 0.00102 0.00102 0.03177 0.35888 R5 0.00102 0.00103 0.03177 0.00102 0.35890 A1 0.00381 0.00381 -0.03745 0.00381 0.00381 A2 -0.00191 -0.00190 0.01872 -0.00191 -0.00190 A3 -0.00191 -0.00190 0.01872 -0.00191 -0.00190 A4 -0.00191 -0.00190 0.01872 -0.00191 -0.00190 A5 -0.00191 -0.00190 0.01872 -0.00191 -0.00190 A6 0.00381 0.00381 -0.03745 0.00381 0.00381 D1 -0.00003 -0.00003 -0.00705 -0.00003 -0.00003 D2 -0.00003 -0.00003 -0.00705 -0.00003 -0.00003 D3 -0.00003 -0.00003 -0.00705 -0.00003 -0.00003 D4 -0.00003 -0.00003 -0.00705 -0.00003 -0.00003 A1 A2 A3 A4 A5 A1 0.13841 A2 0.01079 0.15460 A3 0.01080 -0.00540 0.15460 A4 0.01079 -0.00540 -0.00540 0.15460 A5 0.01080 -0.00540 -0.00540 -0.00540 0.15460 A6 -0.02159 0.01079 0.01080 0.01079 0.01080 D1 0.00024 -0.00012 -0.00012 -0.00012 -0.00012 D2 0.00024 -0.00012 -0.00012 -0.00012 -0.00012 D3 0.00024 -0.00012 -0.00012 -0.00012 -0.00012 D4 0.00024 -0.00012 -0.00012 -0.00012 -0.00012 A6 D1 D2 D3 D4 A6 0.13841 D1 0.00024 0.02837 D2 0.00024 -0.00213 0.02837 D3 0.00024 -0.00213 -0.00213 0.02837 D4 0.00024 -0.00213 -0.00213 -0.00213 0.02837 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02174 0.03050 0.03050 0.08897 0.16000 Eigenvalues --- 0.16000 0.16000 0.35643 0.35786 0.35787 Eigenvalues --- 0.35787 0.93753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.66153725D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48762 -0.48762 Iteration 1 RMS(Cart)= 0.00058995 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.65D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04403 0.00000 0.00013 -0.00007 0.00006 2.04408 R2 2.04403 0.00000 0.00013 -0.00007 0.00006 2.04408 R3 2.50880 -0.00024 -0.00013 -0.00025 -0.00039 2.50842 R4 2.04403 0.00000 0.00013 -0.00007 0.00006 2.04408 R5 2.04403 0.00000 0.00013 -0.00007 0.00006 2.04408 A1 1.97364 -0.00009 -0.00106 -0.00009 -0.00114 1.97250 A2 2.15477 0.00005 0.00053 0.00004 0.00057 2.15534 A3 2.15477 0.00005 0.00053 0.00004 0.00057 2.15534 A4 2.15477 0.00005 0.00053 0.00004 0.00057 2.15534 A5 2.15477 0.00005 0.00053 0.00004 0.00057 2.15534 A6 1.97364 -0.00009 -0.00106 -0.00009 -0.00114 1.97250 D1 -0.00073 0.00002 -0.00017 0.00078 0.00061 -0.00012 D2 3.14086 0.00002 -0.00017 0.00078 0.00061 3.14147 D3 3.14086 0.00002 -0.00017 0.00078 0.00061 3.14147 D4 -0.00073 0.00002 -0.00017 0.00079 0.00061 -0.00012 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.000813 0.001800 YES RMS Displacement 0.000590 0.001200 YES Predicted change in Energy=-2.241884D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3276 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0812 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 123.4594 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4594 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4594 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4594 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0812 -DE/DX = -0.0001 ! ! D1 D(2,1,4,5) -0.042 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.958 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.958 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.042 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159744 -0.399505 0.000003 2 1 0 0.160074 -0.995869 0.902400 3 1 0 0.159412 -0.995869 -0.902394 4 6 0 0.159745 0.928097 0.000003 5 1 0 0.159415 1.524461 0.902400 6 1 0 0.160077 1.524461 -0.902394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081652 0.000000 3 H 1.081652 1.804795 0.000000 4 C 1.327602 2.125081 2.125081 0.000000 5 H 2.125081 2.520331 3.099895 1.081652 0.000000 6 H 2.125081 3.099895 2.520330 1.081652 1.804795 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.663801 0.000000 2 1 0 -0.000331 1.260165 0.902397 3 1 0 0.000331 1.260165 -0.902397 4 6 0 0.000000 -0.663801 0.000000 5 1 0 0.000331 -1.260165 0.902397 6 1 0 -0.000331 -1.260165 -0.902397 --------------------------------------------------------------------- Rotational constants (GHZ): 153.9488686 29.7685589 24.9450268 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98712 -0.75688 -0.58868 -0.53137 -0.44274 Alpha occ. eigenvalues -- -0.39223 Alpha virt. eigenvalues -- 0.04251 0.20075 0.21087 0.23160 0.23862 Alpha virt. eigenvalues -- 0.23906 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98712 -0.75688 -0.58868 -0.53137 -0.44274 1 1 C 1S 0.60027 0.44493 0.00000 -0.00198 0.00000 2 1PX 0.00000 0.00000 -0.00009 0.00000 -0.00086 3 1PY -0.18417 0.32478 0.00000 0.61371 0.00000 4 1PZ 0.00000 0.00000 0.56008 0.00000 0.50516 5 2 H 1S 0.22995 0.31349 0.30521 0.24835 0.34987 6 3 H 1S 0.22995 0.31349 -0.30521 0.24835 -0.34987 7 4 C 1S 0.60027 -0.44493 0.00000 -0.00198 0.00000 8 1PX 0.00000 0.00000 0.00009 0.00000 -0.00086 9 1PY 0.18417 0.32478 0.00000 -0.61371 0.00000 10 1PZ 0.00000 0.00000 0.56008 0.00000 -0.50516 11 5 H 1S 0.22995 -0.31349 0.30521 0.24835 -0.34987 12 6 H 1S 0.22995 -0.31349 -0.30521 0.24835 0.34987 6 7 8 9 10 O V V V V Eigenvalues -- -0.39223 0.04251 0.20075 0.21087 0.23160 1 1 C 1S 0.00000 0.00000 0.00000 -0.06018 0.54628 2 1PX 0.70711 0.70711 -0.00024 0.00000 0.00000 3 1PY 0.00000 0.00000 0.00000 0.59578 -0.19889 4 1PZ 0.00069 0.00022 0.43163 0.00000 0.00000 5 2 H 1S 0.00036 -0.00010 -0.39604 -0.26591 -0.28463 6 3 H 1S -0.00036 0.00010 0.39604 -0.26591 -0.28462 7 4 C 1S 0.00000 0.00000 0.00000 0.06018 -0.54628 8 1PX 0.70711 -0.70711 0.00024 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.59578 -0.19889 10 1PZ -0.00069 0.00022 0.43163 0.00000 0.00000 11 5 H 1S -0.00036 -0.00010 -0.39604 0.26591 0.28463 12 6 H 1S 0.00036 0.00010 0.39604 0.26591 0.28462 11 12 V V Eigenvalues -- 0.23862 0.23906 1 1 C 1S 0.00000 0.37373 2 1PX -0.00012 0.00000 3 1PY 0.00000 0.29906 4 1PZ 0.49478 0.00000 5 2 H 1S -0.35720 -0.36803 6 3 H 1S 0.35720 -0.36803 7 4 C 1S 0.00000 0.37373 8 1PX -0.00012 0.00000 9 1PY 0.00000 -0.29906 10 1PZ -0.49478 0.00000 11 5 H 1S 0.35720 -0.36803 12 6 H 1S -0.35720 -0.36803 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11658 2 1PX 0.00000 1.00000 3 1PY 0.06547 0.00000 1.03209 4 1PZ 0.00000 0.00002 0.00000 1.13776 5 2 H 1S 0.55405 -0.00014 0.42376 0.69536 0.85678 6 3 H 1S 0.55405 0.00014 0.42376 -0.69536 -0.00545 7 4 C 1S 0.32474 0.00000 -0.51254 0.00000 -0.00388 8 1PX 0.00000 1.00000 0.00000 0.00022 -0.00003 9 1PY 0.51254 0.00000 -0.61016 0.00000 -0.01649 10 1PZ 0.00000 -0.00022 0.00000 0.11701 -0.01159 11 5 H 1S -0.00388 0.00003 0.01649 -0.01159 -0.02595 12 6 H 1S -0.00388 -0.00003 0.01649 0.01159 0.09106 6 7 8 9 10 6 3 H 1S 0.85678 7 4 C 1S -0.00388 1.11658 8 1PX 0.00003 0.00000 1.00000 9 1PY -0.01649 -0.06547 0.00000 1.03209 10 1PZ 0.01159 0.00000 -0.00002 0.00000 1.13776 11 5 H 1S 0.09106 0.55405 0.00014 -0.42376 0.69536 12 6 H 1S -0.02595 0.55405 -0.00014 -0.42376 -0.69536 11 12 11 5 H 1S 0.85678 12 6 H 1S -0.00545 0.85678 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11658 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.03209 4 1PZ 0.00000 0.00000 0.00000 1.13776 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85678 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 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 H 1S 0.85678 7 4 C 1S 0.00000 1.11658 8 1PX 0.00000 0.00000 1.00000 9 1PY 0.00000 0.00000 0.00000 1.03209 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.13776 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 0.85678 12 6 H 1S 0.00000 0.85678 Gross orbital populations: 1 1 1 C 1S 1.11658 2 1PX 1.00000 3 1PY 1.03209 4 1PZ 1.13776 5 2 H 1S 0.85678 6 3 H 1S 0.85678 7 4 C 1S 1.11658 8 1PX 1.00000 9 1PY 1.03209 10 1PZ 1.13776 11 5 H 1S 0.85678 12 6 H 1S 0.85678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286433 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856783 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856783 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286433 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856783 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856783 Mulliken charges: 1 1 C -0.286433 2 H 0.143217 3 H 0.143217 4 C -0.286433 5 H 0.143217 6 H 0.143217 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749674777033D+01 E-N=-4.056008663116D+01 KE=-6.985124284190D+00 Symmetry A KE=-3.925717000095D+00 Symmetry B KE=-3.059407284095D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987120 -0.958182 2 O -0.756885 -0.745382 3 O -0.588684 -0.548117 4 O -0.531374 -0.456559 5 O -0.442741 -0.437566 6 O -0.392226 -0.346755 7 V 0.042509 -0.210592 8 V 0.200749 -0.203983 9 V 0.210869 -0.127018 10 V 0.231603 -0.191063 11 V 0.238623 -0.160090 12 V 0.239063 -0.189527 Total kinetic energy from orbitals=-6.985124284190D+00 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C2H4|ZX2015|19-Nov-2017|0 ||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop =full||Title Card Required||0,1|C,0.1597436641,-0.3995051604,0.0000032 55|H,0.1600738719,-0.9958694386,0.9024003767|H,0.1594118937,-0.9958692 142,-0.9023940716|C,0.1597451559,0.9280971204,0.000003255|H,0.15941494 81,1.5244613986,0.9024003767|H,0.1600769263,1.5244611742,-0.9023940716 ||Version=EM64W-G09RevD.01|State=1-A|HF=0.0251116|RMSD=1.752e-009|RMSF =1.212e-004|Dipole=0.,0.,0.|PG=C02 [X(C2H4)]||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 1 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 16:30:03 2017. 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: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\dieneophile_jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1597436641,-0.3995051604,0.000003255 H,0,0.1600738719,-0.9958694386,0.9024003767 H,0,0.1594118937,-0.9958692142,-0.9023940716 C,0,0.1597451559,0.9280971204,0.000003255 H,0,0.1594149481,1.5244613986,0.9024003767 H,0,0.1600769263,1.5244611742,-0.9023940716 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3276 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0817 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0812 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4594 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4594 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 123.4594 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.4594 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.0812 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.042 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 179.958 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 179.958 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -0.042 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159744 -0.399505 0.000003 2 1 0 0.160074 -0.995869 0.902400 3 1 0 0.159412 -0.995869 -0.902394 4 6 0 0.159745 0.928097 0.000003 5 1 0 0.159415 1.524461 0.902400 6 1 0 0.160077 1.524461 -0.902394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081652 0.000000 3 H 1.081652 1.804795 0.000000 4 C 1.327602 2.125081 2.125081 0.000000 5 H 2.125081 2.520331 3.099895 1.081652 0.000000 6 H 2.125081 3.099895 2.520330 1.081652 1.804795 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.663801 0.000000 2 1 0 -0.000331 1.260165 0.902397 3 1 0 0.000331 1.260165 -0.902397 4 6 0 0.000000 -0.663801 0.000000 5 1 0 0.000331 -1.260165 0.902397 6 1 0 -0.000331 -1.260165 -0.902397 --------------------------------------------------------------------- Rotational constants (GHZ): 153.9488686 29.7685589 24.9450268 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.254402362116 0.000000048404 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 -0.000625268850 2.381367522498 1.705283471519 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 H3 Shell 3 S 6 bf 6 - 6 0.000625688738 2.381367099990 -1.705283761944 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 C4 Shell 4 SP 6 bf 7 - 10 0.000000000000 -1.254402362116 0.000000048404 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 H5 Shell 5 S 6 bf 11 - 11 0.000625268850 -2.381367522498 1.705283471519 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 -0.000625688738 -2.381367099990 -1.705283761944 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 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4967477703 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= 7.07D-01 NBF= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\dieneophile_jmol.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 (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (B) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884447. 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) = 0.251115951857E-01 A.U. after 2 cycles NFock= 1 Conv=0.32D-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=867423. 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=2.89D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=4.95D-02 Max=1.77D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 12 RMS=8.34D-03 Max=2.84D-02 NDo= 12 LinEq1: Iter= 3 NonCon= 12 RMS=7.37D-04 Max=4.25D-03 NDo= 12 LinEq1: Iter= 4 NonCon= 11 RMS=4.47D-05 Max=2.00D-04 NDo= 12 LinEq1: Iter= 5 NonCon= 10 RMS=5.17D-06 Max=2.23D-05 NDo= 12 LinEq1: Iter= 6 NonCon= 6 RMS=1.86D-07 Max=9.51D-07 NDo= 12 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.71D-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 (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98712 -0.75688 -0.58868 -0.53137 -0.44274 Alpha occ. eigenvalues -- -0.39223 Alpha virt. eigenvalues -- 0.04251 0.20075 0.21087 0.23160 0.23862 Alpha virt. eigenvalues -- 0.23906 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98712 -0.75688 -0.58868 -0.53137 -0.44274 1 1 C 1S 0.60027 0.44493 0.00000 -0.00198 0.00000 2 1PX 0.00000 0.00000 -0.00009 0.00000 -0.00086 3 1PY -0.18417 0.32478 0.00000 0.61371 0.00000 4 1PZ 0.00000 0.00000 0.56008 0.00000 0.50516 5 2 H 1S 0.22995 0.31349 0.30521 0.24835 0.34987 6 3 H 1S 0.22995 0.31349 -0.30521 0.24835 -0.34987 7 4 C 1S 0.60027 -0.44493 0.00000 -0.00198 0.00000 8 1PX 0.00000 0.00000 0.00009 0.00000 -0.00086 9 1PY 0.18417 0.32478 0.00000 -0.61371 0.00000 10 1PZ 0.00000 0.00000 0.56008 0.00000 -0.50516 11 5 H 1S 0.22995 -0.31349 0.30521 0.24835 -0.34987 12 6 H 1S 0.22995 -0.31349 -0.30521 0.24835 0.34987 6 7 8 9 10 O V V V V Eigenvalues -- -0.39223 0.04251 0.20075 0.21087 0.23160 1 1 C 1S 0.00000 0.00000 0.00000 -0.06018 0.54628 2 1PX 0.70711 0.70711 -0.00024 0.00000 0.00000 3 1PY 0.00000 0.00000 0.00000 0.59578 -0.19889 4 1PZ 0.00069 0.00022 0.43163 0.00000 0.00000 5 2 H 1S 0.00036 -0.00010 -0.39604 -0.26591 -0.28463 6 3 H 1S -0.00036 0.00010 0.39604 -0.26591 -0.28462 7 4 C 1S 0.00000 0.00000 0.00000 0.06018 -0.54628 8 1PX 0.70711 -0.70711 0.00024 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.59578 -0.19889 10 1PZ -0.00069 0.00022 0.43163 0.00000 0.00000 11 5 H 1S -0.00036 -0.00010 -0.39604 0.26591 0.28463 12 6 H 1S 0.00036 0.00010 0.39604 0.26591 0.28462 11 12 V V Eigenvalues -- 0.23862 0.23906 1 1 C 1S 0.00000 0.37373 2 1PX -0.00012 0.00000 3 1PY 0.00000 0.29906 4 1PZ 0.49478 0.00000 5 2 H 1S -0.35720 -0.36803 6 3 H 1S 0.35720 -0.36803 7 4 C 1S 0.00000 0.37373 8 1PX -0.00012 0.00000 9 1PY 0.00000 -0.29906 10 1PZ -0.49478 0.00000 11 5 H 1S 0.35720 -0.36803 12 6 H 1S -0.35720 -0.36803 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11658 2 1PX 0.00000 1.00000 3 1PY 0.06547 0.00000 1.03209 4 1PZ 0.00000 0.00002 0.00000 1.13776 5 2 H 1S 0.55405 -0.00014 0.42376 0.69536 0.85678 6 3 H 1S 0.55405 0.00014 0.42376 -0.69536 -0.00545 7 4 C 1S 0.32474 0.00000 -0.51254 0.00000 -0.00388 8 1PX 0.00000 1.00000 0.00000 0.00022 -0.00003 9 1PY 0.51254 0.00000 -0.61016 0.00000 -0.01649 10 1PZ 0.00000 -0.00022 0.00000 0.11701 -0.01159 11 5 H 1S -0.00388 0.00003 0.01649 -0.01159 -0.02595 12 6 H 1S -0.00388 -0.00003 0.01649 0.01159 0.09106 6 7 8 9 10 6 3 H 1S 0.85678 7 4 C 1S -0.00388 1.11658 8 1PX 0.00003 0.00000 1.00000 9 1PY -0.01649 -0.06547 0.00000 1.03209 10 1PZ 0.01159 0.00000 -0.00002 0.00000 1.13776 11 5 H 1S 0.09106 0.55405 0.00014 -0.42376 0.69536 12 6 H 1S -0.02595 0.55405 -0.00014 -0.42376 -0.69536 11 12 11 5 H 1S 0.85678 12 6 H 1S -0.00545 0.85678 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11658 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.03209 4 1PZ 0.00000 0.00000 0.00000 1.13776 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85678 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 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 H 1S 0.85678 7 4 C 1S 0.00000 1.11658 8 1PX 0.00000 0.00000 1.00000 9 1PY 0.00000 0.00000 0.00000 1.03209 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.13776 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 0.85678 12 6 H 1S 0.00000 0.85678 Gross orbital populations: 1 1 1 C 1S 1.11658 2 1PX 1.00000 3 1PY 1.03209 4 1PZ 1.13776 5 2 H 1S 0.85678 6 3 H 1S 0.85678 7 4 C 1S 1.11658 8 1PX 1.00000 9 1PY 1.03209 10 1PZ 1.13776 11 5 H 1S 0.85678 12 6 H 1S 0.85678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286433 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856783 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856783 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286433 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856783 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856783 Mulliken charges: 1 1 C -0.286433 2 H 0.143217 3 H 0.143217 4 C -0.286433 5 H 0.143217 6 H 0.143217 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 APT charges: 1 1 C -0.339240 2 H 0.169620 3 H 0.169620 4 C -0.339240 5 H 0.169620 6 H 0.169620 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749674777033D+01 E-N=-4.056008663241D+01 KE=-6.985124283927D+00 Symmetry A KE=-3.925717000042D+00 Symmetry B KE=-3.059407283885D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987120 -0.958182 2 O -0.756885 -0.745382 3 O -0.588684 -0.548117 4 O -0.531374 -0.456559 5 O -0.442741 -0.437566 6 O -0.392226 -0.346755 7 V 0.042509 -0.210592 8 V 0.200749 -0.203983 9 V 0.210869 -0.127018 10 V 0.231603 -0.191063 11 V 0.238623 -0.160090 12 V 0.239063 -0.189527 Total kinetic energy from orbitals=-6.985124283927D+00 Exact polarizability: 3.426 0.000 28.985 0.000 0.000 11.805 Approx polarizability: 2.130 0.000 20.770 0.000 0.000 7.624 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 --- -0.0015 -0.0005 -0.0002 12.5956 15.2679 25.2020 Low frequencies --- 837.9426 868.9299 1048.7313 Diagonal vibrational polarizability: 3.3605642 0.8701404 1.2548076 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 -- 837.9426 868.9299 1048.7311 Red. masses -- 1.0539 1.0078 1.5396 Frc consts -- 0.4360 0.4483 0.9977 IR Inten -- 22.4929 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.16 0.00 0.00 2 1 0.00 -0.42 0.27 0.50 0.00 0.00 -0.49 0.00 0.00 3 1 0.00 0.42 0.27 -0.50 0.00 0.00 -0.49 0.00 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 0.00 -0.16 0.00 0.00 5 1 0.00 0.42 0.27 -0.50 0.00 0.00 0.49 0.00 0.00 6 1 0.00 -0.42 0.27 0.50 0.00 0.00 0.49 0.00 0.00 4 5 6 B B A Frequencies -- 1067.6755 1131.5550 1323.7974 Red. masses -- 1.1607 1.5960 1.0103 Frc consts -- 0.7796 1.2040 1.0431 IR Inten -- 142.3500 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.00 0.16 0.00 0.01 0.00 2 1 0.50 0.00 0.00 0.00 0.45 -0.19 0.00 0.42 -0.27 3 1 0.50 0.00 0.00 0.00 -0.45 -0.19 0.00 0.42 0.27 4 6 -0.08 0.00 0.00 0.00 0.00 -0.16 0.00 -0.01 0.00 5 1 0.50 0.00 0.00 0.00 0.45 0.19 0.00 -0.42 -0.27 6 1 0.50 0.00 0.00 0.00 -0.45 0.19 0.00 -0.42 0.27 7 8 9 B A B Frequencies -- 1333.7318 1776.6780 2709.2400 Red. masses -- 1.1038 7.6219 1.0829 Frc consts -- 1.1569 14.1752 4.6832 IR Inten -- 26.1970 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 0.00 0.00 -0.06 2 1 0.00 -0.39 0.31 0.00 0.11 0.30 0.00 0.30 0.40 3 1 0.00 -0.39 -0.31 0.00 0.11 -0.30 0.00 -0.30 0.40 4 6 0.00 0.07 0.00 0.00 -0.55 0.00 0.00 0.00 0.06 5 1 0.00 -0.39 -0.31 0.00 -0.11 0.30 0.00 0.30 -0.40 6 1 0.00 -0.39 0.31 0.00 -0.11 -0.30 0.00 -0.30 -0.40 10 11 12 A A B Frequencies -- 2743.1750 2783.5429 2788.4921 Red. masses -- 1.1051 1.0562 1.0551 Frc consts -- 4.8994 4.8217 4.8335 IR Inten -- 109.8151 0.0000 136.9046 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.05 0.00 2 1 0.00 -0.30 -0.40 0.00 0.27 0.42 0.00 -0.28 -0.42 3 1 0.00 0.30 -0.40 0.00 0.27 -0.42 0.00 -0.28 0.42 4 6 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.05 0.00 5 1 0.00 0.30 -0.40 0.00 -0.27 0.42 0.00 -0.28 0.42 6 1 0.00 -0.30 -0.40 0.00 -0.27 -0.42 0.00 -0.28 -0.42 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.72299 60.62575 72.34874 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 7.38837 1.42866 1.19717 Rotational constants (GHZ): 153.94887 29.76856 24.94503 Zero-point vibrational energy 122099.8 (Joules/Mol) 29.18255 (Kcal/Mol) Vibrational temperatures: 1205.61 1250.19 1508.89 1536.14 1628.05 (Kelvin) 1904.65 1918.94 2556.24 3897.99 3946.81 4004.89 4012.01 Zero-point correction= 0.046505 (Hartree/Particle) Thermal correction to Energy= 0.049569 Thermal correction to Enthalpy= 0.050513 Thermal correction to Gibbs Free Energy= 0.024988 Sum of electronic and zero-point Energies= 0.071617 Sum of electronic and thermal Energies= 0.074681 Sum of electronic and thermal Enthalpies= 0.075625 Sum of electronic and thermal Free Energies= 0.050100 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.105 8.285 53.722 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.204 Vibrational 29.328 2.323 0.591 Q Log10(Q) Ln(Q) Total Bot 0.320850D-11 -11.493698 -26.465219 Total V=0 0.789286D+10 9.897234 22.789224 Vib (Bot) 0.428550D-21 -21.367998 -49.201634 Vib (V=0) 0.105423D+01 0.022935 0.052809 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.128345D+04 3.108380 7.157309 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000021 0.000349671 -0.000000019 2 1 -0.000018006 -0.000054423 -0.000041200 3 1 0.000018017 -0.000054427 0.000041219 4 6 0.000000021 -0.000349671 -0.000000019 5 1 0.000018006 0.000054423 -0.000041200 6 1 -0.000018017 0.000054427 0.000041219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349671 RMS 0.000121216 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000240820 RMS 0.000075220 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 0.27151 R2 0.01306 0.27151 R3 0.03151 0.03151 0.78687 R4 0.00098 0.00117 0.03151 0.27151 R5 0.00117 0.00098 0.03151 0.01306 0.27151 A1 0.00213 0.00213 -0.03314 -0.00064 -0.00064 A2 0.01856 -0.02069 0.01657 -0.00143 0.00207 A3 -0.02069 0.01856 0.01657 0.00207 -0.00143 A4 -0.00143 0.00207 0.01657 0.01856 -0.02069 A5 0.00207 -0.00143 0.01657 -0.02069 0.01856 A6 -0.00064 -0.00064 -0.03314 0.00213 0.00213 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 0.00001 0.00000 0.00000 D4 0.00000 0.00000 0.00001 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.05945 A2 -0.02972 0.07330 A3 -0.02972 -0.04357 0.07330 A4 -0.00138 -0.00204 0.00342 0.07330 A5 -0.00138 0.00342 -0.00204 -0.04357 0.07330 A6 0.00276 -0.00138 -0.00138 -0.02972 -0.02972 D1 0.00000 0.00001 -0.00001 0.00001 -0.00001 D2 0.00000 0.00001 -0.00001 -0.00001 0.00001 D3 0.00000 -0.00001 0.00001 0.00001 -0.00001 D4 0.00000 -0.00001 0.00001 -0.00001 0.00001 A6 D1 D2 D3 D4 A6 0.05945 D1 0.00000 0.02423 D2 0.00000 0.00523 0.03231 D3 0.00000 0.00523 -0.02185 0.03231 D4 0.00000 -0.01377 0.00523 0.00523 0.02423 ITU= 0 Eigenvalues --- 0.02092 0.03800 0.05416 0.08491 0.08829 Eigenvalues --- 0.10317 0.11003 0.26651 0.27094 0.27939 Eigenvalues --- 0.28253 0.79923 Angle between quadratic step and forces= 49.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061341 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.90D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04403 0.00000 0.00000 0.00004 0.00004 2.04407 R2 2.04403 0.00000 0.00000 0.00004 0.00004 2.04407 R3 2.50880 -0.00024 0.00000 -0.00046 -0.00046 2.50835 R4 2.04403 0.00000 0.00000 0.00004 0.00004 2.04407 R5 2.04403 0.00000 0.00000 0.00004 0.00004 2.04407 A1 1.97364 -0.00009 0.00000 -0.00116 -0.00116 1.97248 A2 2.15477 0.00005 0.00000 0.00058 0.00058 2.15535 A3 2.15477 0.00005 0.00000 0.00058 0.00058 2.15535 A4 2.15477 0.00005 0.00000 0.00058 0.00058 2.15535 A5 2.15477 0.00005 0.00000 0.00058 0.00058 2.15535 A6 1.97364 -0.00009 0.00000 -0.00116 -0.00116 1.97248 D1 -0.00073 0.00002 0.00000 0.00073 0.00073 0.00000 D2 3.14086 0.00002 0.00000 0.00073 0.00073 -3.14159 D3 3.14086 0.00002 0.00000 0.00073 0.00073 -3.14159 D4 -0.00073 0.00002 0.00000 0.00073 0.00073 0.00000 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.000783 0.001800 YES RMS Displacement 0.000613 0.001200 YES Predicted change in Energy=-2.389564D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3276 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0812 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 123.4594 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4594 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4594 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4594 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0812 -DE/DX = -0.0001 ! ! D1 D(2,1,4,5) -0.042 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -180.042 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -180.042 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.042 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RPM6|ZDO|C2H4|ZX2015|19-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.1597436641,-0.3995051604,0.000003255|H,0.16007 38719,-0.9958694386,0.9024003767|H,0.1594118937,-0.9958692142,-0.90239 40716|C,0.1597451559,0.9280971204,0.000003255|H,0.1594149481,1.5244613 986,0.9024003767|H,0.1600769263,1.5244611742,-0.9023940716||Version=EM 64W-G09RevD.01|State=1-A|HF=0.0251116|RMSD=3.160e-010|RMSF=1.212e-004| ZeroPoint=0.0465054|Thermal=0.0495691|Dipole=0.,0.,-0.0000001|DipoleDe riv=-0.3549603,0.,-0.0000116,0.,-0.3266509,0.,0.0000055,0.,-0.3361077, 0.1774802,-0.000039,0.0000121,-0.0000063,0.1633251,-0.0347675,0.000002 9,-0.1048696,0.168054,0.1774801,0.000039,0.0000122,0.0000063,0.163325, 0.0347675,0.0000031,0.1048696,0.168054,-0.3549603,0.,0.0000116,0.,-0.3 266509,0.,-0.0000055,0.,-0.3361077,0.1774802,-0.000039,-0.0000121,-0.0 000063,0.1633251,0.0347675,-0.0000029,0.1048696,0.168054,0.1774801,0.0 00039,-0.0000122,0.0000063,0.163325,-0.0347675,-0.0000031,-0.1048696,0 .168054|Polar=3.4255739,0.0000278,28.9850055,0.,0.,11.8045247|HyperPol ar=0.,0.,0.,0.,0.0000003,-0.0046461,0.0000013,0.,0.,-0.0000102|PG=C02 [X(C2H4)]|NImag=0||0.13154559,0.00000088,0.89266185,0.00007646,-0.0000 0004,0.41498699,-0.04341748,0.00003926,-0.00004389,0.02303885,0.000031 22,-0.09055926,0.08426238,-0.00003602,0.12197614,-0.00004187,0.0873462 4,-0.16963783,0.00005603,-0.10689277,0.19554048,-0.04341748,-0.0000393 9,-0.00004411,0.00862826,0.00000017,-0.00000841,0.02303885,-0.00003135 ,-0.09055921,-0.08426234,-0.00000018,0.00624465,0.00666401,0.00003627, 0.12197610,-0.00004210,-0.08734620,-0.16963786,-0.00000842,-0.00666400 ,-0.02484056,0.00005631,0.10689274,0.19554052,-0.05709741,-0.00000066, -0.00000069,0.00619343,0.00000418,-0.00000339,0.00619343,-0.00000428,- 0.00000342,0.13154559,-0.00000066,-0.64339575,0.,-0.00000259,-0.034073 85,0.01289353,0.00000250,-0.03407385,-0.01289354,0.00000088,0.89266185 ,0.00000069,0.,-0.07150192,-0.00000608,0.02913583,-0.00210471,-0.00000 614,-0.02913584,-0.00210472,-0.00007646,0.00000004,0.41498699,0.006193 43,-0.00000259,0.00000608,-0.00441472,0.,0.00000139,0.00997162,-0.0000 0047,-0.00000375,-0.04341748,0.00003926,0.00004389,0.02303885,0.000004 18,-0.03407385,-0.02913583,0.,-0.00052332,-0.00008479,0.00000044,-0.00 306434,-0.00007376,0.00003122,-0.09055926,-0.08426238,-0.00003602,0.12 197614,0.00000339,-0.01289353,-0.00210471,-0.00000139,0.00008479,0.001 29264,0.00000375,-0.00007376,-0.00024999,0.00004187,-0.08734624,-0.169 63783,-0.00005603,0.10689277,0.19554048,0.00619343,0.00000250,0.000006 14,0.00997162,0.00000044,-0.00000375,-0.00441472,0.,0.00000139,-0.0434 1748,-0.00003939,0.00004411,0.00862826,0.00000017,0.00000841,0.0230388 5,-0.00000428,-0.03407385,0.02913584,-0.00000047,-0.00306434,0.0000737 6,0.,-0.00052332,0.00008479,-0.00003135,-0.09055921,0.08426234,-0.0000 0018,0.00624465,-0.00666401,0.00003627,0.12197610,0.00000342,0.0128935 4,-0.00210472,0.00000375,0.00007376,-0.00024999,-0.00000139,-0.0000847 9,0.00129264,0.00004210,0.08734620,-0.16963786,0.00000842,0.00666400,- 0.02484056,-0.00005631,-0.10689274,0.19554052||0.00000002,-0.00034967, 0.00000002,0.00001801,0.00005442,0.00004120,-0.00001802,0.00005443,-0. 00004122,-0.00000002,0.00034967,0.00000002,-0.00001801,-0.00005442,0.0 0004120,0.00001802,-0.00005443,-0.00004122|||@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 16:30:32 2017.