Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9928. 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 06-Dec-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\butadiene_op t.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.22721 -0.35899 0. H -2.69404 -1.28669 0. H -4.29721 -0.35899 0. C -2.55193 0.81599 0. H -3.0851 1.7437 0. C -1.01193 0.81599 0. C -0.24458 -0.51921 0. H -0.47327 1.74051 0. H 0.82542 -0.52133 0. H -0.78141 -1.4448 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(7,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,7,9) 120.0 estimate D2E/DX2 ! ! A11 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,7,10) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(4,6,7,9) 180.0 estimate D2E/DX2 ! ! D10 D(4,6,7,10) 0.0 estimate D2E/DX2 ! ! D11 D(8,6,7,9) 0.0 estimate D2E/DX2 ! ! D12 D(8,6,7,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227208 -0.358986 0.000000 2 1 0 -2.694044 -1.286691 0.000000 3 1 0 -4.297208 -0.358986 0.000000 4 6 0 -2.551934 0.815992 0.000000 5 1 0 -3.085098 1.743697 0.000000 6 6 0 -1.011934 0.815992 0.000000 7 6 0 -0.244577 -0.519210 0.000000 8 1 0 -0.473268 1.740512 0.000000 9 1 0 0.825421 -0.521329 0.000000 10 1 0 -0.781411 -1.444796 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 C 2.986932 2.566889 4.055798 2.665832 3.631708 8 H 3.462958 3.754438 4.362386 2.274993 2.611832 9 H 4.055880 3.601724 5.125201 3.632486 4.519126 10 H 2.675987 1.919157 3.679649 2.871569 3.933631 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.271265 0.000000 9 H 2.272510 1.070000 2.608164 0.000000 10 H 2.272510 1.070000 3.200178 1.853294 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606135 -1.431328 0.000000 2 1 0 0.440315 -1.654578 0.000000 3 1 0 -1.321126 -2.227373 0.000000 4 6 0 -1.029052 -0.143807 0.000000 5 1 0 -2.075503 0.079443 0.000000 6 6 0 0.000000 1.001903 0.000000 7 6 0 1.506107 0.680590 0.000000 8 1 0 -0.327869 2.020432 0.000000 9 1 0 2.222673 1.475218 0.000000 10 1 0 1.835992 -0.337288 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2721839 5.8450454 4.3671626 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.6646944601 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= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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=887853. 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= 19 J= 14 Cut=1.00D-07 Err=2.57D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.927089171317E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.00318 -0.89109 -0.79782 -0.68144 -0.61406 Alpha occ. eigenvalues -- -0.53750 -0.50993 -0.46724 -0.45048 -0.41440 Alpha occ. eigenvalues -- -0.33014 Alpha virt. eigenvalues -- -0.00384 0.05782 0.14987 0.16317 0.19846 Alpha virt. eigenvalues -- 0.21488 0.22129 0.22670 0.23451 0.23547 Alpha virt. eigenvalues -- 0.24746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.325838 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845217 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851380 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.115976 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861006 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110051 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.314017 0.000000 0.000000 0.000000 8 H 0.000000 0.864750 0.000000 0.000000 9 H 0.000000 0.000000 0.856932 0.000000 10 H 0.000000 0.000000 0.000000 0.854832 Mulliken charges: 1 1 C -0.325838 2 H 0.154783 3 H 0.148620 4 C -0.115976 5 H 0.138994 6 C -0.110051 7 C -0.314017 8 H 0.135250 9 H 0.143068 10 H 0.145168 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022435 4 C 0.023018 6 C 0.025199 7 C -0.025782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1445 Y= 0.0607 Z= 0.0000 Tot= 0.1567 N-N= 6.966469446012D+01 E-N=-1.127975490485D+02 KE=-1.295189449054D+01 Symmetry A' KE=-1.152913877362D+01 Symmetry A" KE=-1.422755716928D+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 0.014696746 0.031497732 0.000000000 2 1 -0.004077272 -0.008331100 0.000000000 3 1 -0.004291495 -0.006628398 0.000000000 4 6 0.048778879 -0.031836518 0.000000000 5 1 0.004375764 0.009266338 0.000000000 6 6 0.023609565 -0.136914876 0.000000000 7 6 -0.078085024 0.140417101 0.000000000 8 1 -0.001821158 -0.002368294 0.000000000 9 1 -0.004737994 0.001477974 0.000000000 10 1 0.001551987 0.003420042 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.140417101 RMS 0.040832762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.166486277 RMS 0.031252907 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01463 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.53930 RFO step: Lambda=-8.67955506D-02 EMin= 2.36824041D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.05979843 RMS(Int)= 0.01344799 Iteration 2 RMS(Cart)= 0.01839184 RMS(Int)= 0.00004066 Iteration 3 RMS(Cart)= 0.00005976 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.84D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00519 0.00000 0.00700 0.00700 2.02901 R2 2.02201 0.00429 0.00000 0.00579 0.00579 2.02779 R3 2.56096 -0.01749 0.00000 -0.01730 -0.01730 2.54366 R4 2.02201 0.00585 0.00000 0.00789 0.00789 2.02990 R5 2.91018 -0.05948 0.00000 -0.09901 -0.09901 2.81117 R6 2.91018 -0.16649 0.00000 -0.27713 -0.27713 2.63305 R7 2.02201 -0.00296 0.00000 -0.00400 -0.00400 2.01801 R8 2.02201 -0.00474 0.00000 -0.00639 -0.00639 2.01561 R9 2.02201 -0.00374 0.00000 -0.00504 -0.00504 2.01697 A1 2.09241 -0.00965 0.00000 -0.02421 -0.02421 2.06821 A2 2.09836 0.00589 0.00000 0.01479 0.01479 2.11314 A3 2.09241 0.00375 0.00000 0.00942 0.00942 2.10183 A4 2.09836 0.00260 0.00000 0.00943 0.00943 2.10779 A5 2.09241 0.01180 0.00000 0.02381 0.02381 2.11623 A6 2.09241 -0.01440 0.00000 -0.03324 -0.03324 2.05917 A7 2.09241 0.00551 0.00000 0.01111 0.01111 2.10353 A8 2.09836 -0.00314 0.00000 -0.00652 -0.00652 2.09183 A9 2.09241 -0.00237 0.00000 -0.00459 -0.00459 2.08782 A10 2.09440 -0.00173 0.00000 -0.00434 -0.00434 2.09006 A11 2.09440 0.00049 0.00000 0.00122 0.00122 2.09562 A12 2.09440 0.00124 0.00000 0.00311 0.00311 2.09751 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.166486 0.000450 NO RMS Force 0.031253 0.000300 NO Maximum Displacement 0.176712 0.001800 NO RMS Displacement 0.076510 0.001200 NO Predicted change in Energy=-4.101021D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.202019 -0.374100 0.000000 2 1 0 -2.710649 -1.328772 0.000000 3 1 0 -4.274820 -0.350415 0.000000 4 6 0 -2.494890 0.771242 0.000000 5 1 0 -2.991586 1.723688 0.000000 6 6 0 -1.007329 0.759813 0.000000 7 6 0 -0.308904 -0.445852 0.000000 8 1 0 -0.468659 1.681883 0.000000 9 1 0 0.757695 -0.439680 0.000000 10 1 0 -0.840098 -1.371612 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073705 0.000000 3 H 1.073063 1.844943 0.000000 4 C 1.346046 2.111069 2.103869 0.000000 5 H 2.108315 3.065360 2.438974 1.074178 0.000000 6 C 2.470308 2.695086 3.450957 1.487605 2.205975 7 C 2.894005 2.558892 3.967065 2.501971 3.450172 8 H 3.420281 3.753740 4.314754 2.221459 2.523273 9 H 3.960257 3.580488 5.033307 3.470684 4.328656 10 H 2.563922 1.871041 3.583316 2.707427 3.769586 6 7 8 9 10 6 C 0.000000 7 C 1.393351 0.000000 8 H 1.067885 2.133724 0.000000 9 H 2.134033 1.066616 2.450505 0.000000 10 H 2.137976 1.067333 3.076004 1.849714 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531159 -1.442068 0.000000 2 1 0 0.517074 -1.674558 0.000000 3 1 0 -1.235221 -2.251858 0.000000 4 6 0 -0.959798 -0.166095 0.000000 5 1 0 -2.009722 0.060877 0.000000 6 6 0 0.000000 0.970460 0.000000 7 6 0 1.373607 0.736724 0.000000 8 1 0 -0.364651 1.974158 0.000000 9 1 0 2.050745 1.560832 0.000000 10 1 0 1.745873 -0.263584 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9919207 6.2183667 4.6845450 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.8669994488 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= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 0.000000 0.000000 -0.021084 Ang= -2.42 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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= 19 J= 6 Cut=1.00D-07 Err=1.44D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.542140922293E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004915416 0.019021426 0.000000000 2 1 -0.004027710 -0.006411495 0.000000000 3 1 -0.003379122 -0.005601151 0.000000000 4 6 0.016448320 -0.014915083 0.000000000 5 1 0.000276049 0.008026167 0.000000000 6 6 0.010496926 -0.061067522 0.000000000 7 6 -0.031652152 0.064816412 0.000000000 8 1 -0.000299864 0.008631502 0.000000000 9 1 0.003942889 -0.005229344 0.000000000 10 1 0.003279247 -0.007270913 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.064816412 RMS 0.018499692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057514809 RMS 0.011718434 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.85D-02 DEPred=-4.10D-02 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.39D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01493 Eigenvalues --- 0.02681 0.02681 0.15468 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16095 0.20802 0.22009 Eigenvalues --- 0.28343 0.35227 0.37203 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.45186 0.54305 RFO step: Lambda=-5.57246513D-03 EMin= 2.36824041D-03 Quartic linear search produced a step of 0.33433. Iteration 1 RMS(Cart)= 0.10005561 RMS(Int)= 0.00355999 Iteration 2 RMS(Cart)= 0.00403241 RMS(Int)= 0.00000460 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.26D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02901 0.00386 0.00234 0.00841 0.01075 2.03976 R2 2.02779 0.00325 0.00194 0.00719 0.00912 2.03692 R3 2.54366 -0.00465 -0.00578 -0.00026 -0.00604 2.53762 R4 2.02990 0.00699 0.00264 0.01879 0.02143 2.05133 R5 2.81117 -0.01423 -0.03310 0.01764 -0.01547 2.79570 R6 2.63305 -0.05751 -0.09265 -0.03167 -0.12432 2.50873 R7 2.01801 0.00730 -0.00134 0.02871 0.02737 2.04538 R8 2.01561 0.00391 -0.00214 0.01854 0.01640 2.03201 R9 2.01697 0.00467 -0.00169 0.02022 0.01853 2.03550 A1 2.06821 -0.00824 -0.00809 -0.03848 -0.04657 2.02164 A2 2.11314 0.00498 0.00494 0.02304 0.02799 2.14113 A3 2.10183 0.00326 0.00315 0.01543 0.01858 2.12042 A4 2.10779 -0.00281 0.00315 -0.02118 -0.01803 2.08975 A5 2.11623 0.01366 0.00796 0.05790 0.06586 2.18208 A6 2.05917 -0.01084 -0.01111 -0.03671 -0.04782 2.01135 A7 2.10353 0.01366 0.00372 0.07006 0.07378 2.17731 A8 2.09183 -0.01148 -0.00218 -0.07138 -0.07356 2.01827 A9 2.08782 -0.00218 -0.00153 0.00131 -0.00022 2.08760 A10 2.09006 0.00271 -0.00145 0.02682 0.02537 2.11543 A11 2.09562 0.00516 0.00041 0.04013 0.04054 2.13616 A12 2.09751 -0.00787 0.00104 -0.06695 -0.06591 2.03160 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.057515 0.000450 NO RMS Force 0.011718 0.000300 NO Maximum Displacement 0.309156 0.001800 NO RMS Displacement 0.099250 0.001200 NO Predicted change in Energy=-8.022254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.267074 -0.364660 0.000000 2 1 0 -2.874247 -1.370037 0.000000 3 1 0 -4.341657 -0.280286 0.000000 4 6 0 -2.478139 0.721998 0.000000 5 1 0 -2.924596 1.711457 0.000000 6 6 0 -0.998924 0.697305 0.000000 7 6 0 -0.260518 -0.405956 0.000000 8 1 0 -0.514368 1.665154 0.000000 9 1 0 0.813678 -0.357381 0.000000 10 1 0 -0.695416 -1.391397 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079396 0.000000 3 H 1.077890 1.827799 0.000000 4 C 1.342850 2.129205 2.115957 0.000000 5 H 2.104176 3.081906 2.444403 1.085520 0.000000 6 C 2.504451 2.791190 3.482750 1.479421 2.176400 7 C 3.006840 2.785863 4.083074 2.487996 3.403050 8 H 3.420166 3.844661 4.293353 2.178518 2.410673 9 H 4.080759 3.824430 5.155912 3.464263 4.272561 10 H 2.769046 2.178936 3.811777 2.764876 3.820595 6 7 8 9 10 6 C 0.000000 7 C 1.327565 0.000000 8 H 1.082370 2.086608 0.000000 9 H 2.097114 1.075294 2.419576 0.000000 10 H 2.110639 1.077140 3.061908 1.829360 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.340673 -0.860974 0.000000 2 1 0 1.870800 0.079272 0.000000 3 1 0 1.955122 -1.746581 0.000000 4 6 0 0.000000 -0.937400 0.000000 5 1 0 -0.483872 -1.909111 0.000000 6 6 0 -0.916644 0.223827 0.000000 7 6 0 -0.529327 1.493636 0.000000 8 1 0 -1.972749 -0.013171 0.000000 9 1 0 -1.246496 2.294838 0.000000 10 1 0 0.508988 1.780222 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7648838 5.8698654 4.5762426 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7713705530 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= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.771415 0.000000 0.000000 -0.636333 Ang= -79.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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= 19 J= 9 Cut=1.00D-07 Err=6.08D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.477719772129E-01 A.U. after 12 cycles NFock= 11 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 0.008475260 0.009788302 0.000000000 2 1 -0.002388683 -0.001076267 0.000000000 3 1 -0.001100670 -0.002842981 0.000000000 4 6 0.003110558 -0.009020036 0.000000000 5 1 0.000231304 0.004157719 0.000000000 6 6 -0.016483554 0.005344216 0.000000000 7 6 0.002249813 -0.005412933 0.000000000 8 1 -0.000244025 0.006978743 0.000000000 9 1 0.003409395 -0.004208896 0.000000000 10 1 0.002740602 -0.003707867 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016483554 RMS 0.004919911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015749593 RMS 0.004069215 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.44D-03 DEPred=-8.02D-03 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 8.4853D-01 6.3980D-01 Trust test= 8.03D-01 RLast= 2.13D-01 DXMaxT set to 6.40D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01509 Eigenvalues --- 0.02681 0.02681 0.13432 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16082 0.21442 0.22021 Eigenvalues --- 0.29755 0.35519 0.37198 0.37230 0.37230 Eigenvalues --- 0.37230 0.37271 0.53797 0.72917 RFO step: Lambda=-1.58195028D-03 EMin= 2.36824041D-03 Quartic linear search produced a step of -0.01390. Iteration 1 RMS(Cart)= 0.02083685 RMS(Int)= 0.00021370 Iteration 2 RMS(Cart)= 0.00023782 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.24D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03976 0.00013 -0.00015 0.00176 0.00161 2.04138 R2 2.03692 0.00087 -0.00013 0.00342 0.00329 2.04021 R3 2.53762 -0.00768 0.00008 -0.01550 -0.01541 2.52220 R4 2.05133 0.00369 -0.00030 0.01163 0.01133 2.06266 R5 2.79570 -0.00831 0.00021 -0.03897 -0.03875 2.75695 R6 2.50873 0.01575 0.00173 0.01457 0.01630 2.52504 R7 2.04538 0.00613 -0.00038 0.01704 0.01666 2.06205 R8 2.03201 0.00322 -0.00023 0.00865 0.00843 2.04044 R9 2.03550 0.00229 -0.00026 0.00657 0.00631 2.04181 A1 2.02164 -0.00376 0.00065 -0.02835 -0.02770 1.99394 A2 2.14113 0.00158 -0.00039 0.01304 0.01265 2.15378 A3 2.12042 0.00219 -0.00026 0.01531 0.01505 2.13547 A4 2.08975 0.00201 0.00025 0.01186 0.01211 2.10186 A5 2.18208 -0.00009 -0.00092 0.00683 0.00591 2.18799 A6 2.01135 -0.00193 0.00066 -0.01869 -0.01802 1.99333 A7 2.17731 0.00108 -0.00103 0.01095 0.00993 2.18724 A8 2.01827 -0.00396 0.00102 -0.02822 -0.02719 1.99108 A9 2.08760 0.00288 0.00000 0.01726 0.01727 2.10487 A10 2.11543 0.00319 -0.00035 0.01994 0.01959 2.13502 A11 2.13616 0.00248 -0.00056 0.01753 0.01697 2.15313 A12 2.03160 -0.00567 0.00092 -0.03748 -0.03656 1.99504 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.015750 0.000450 NO RMS Force 0.004069 0.000300 NO Maximum Displacement 0.070715 0.001800 NO RMS Displacement 0.020911 0.001200 NO Predicted change in Energy=-7.948818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.262897 -0.356157 0.000000 2 1 0 -2.888544 -1.369469 0.000000 3 1 0 -4.339940 -0.281441 0.000000 4 6 0 -2.472335 0.719211 0.000000 5 1 0 -2.903212 1.722082 0.000000 6 6 0 -1.013625 0.694795 0.000000 7 6 0 -0.259481 -0.408235 0.000000 8 1 0 -0.551788 1.683430 0.000000 9 1 0 0.819591 -0.369929 0.000000 10 1 0 -0.669029 -1.408090 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080250 0.000000 3 H 1.079631 1.813934 0.000000 4 C 1.334693 2.129745 2.118785 0.000000 5 H 2.109135 3.091585 2.465419 1.091514 0.000000 6 C 2.482686 2.788639 3.466613 1.458915 2.150781 7 C 3.003867 2.799275 4.082428 2.483517 3.395226 8 H 3.392643 3.844557 4.267412 2.149004 2.351741 9 H 4.082512 3.840488 5.160290 3.467421 4.270336 10 H 2.799056 2.219851 3.839912 2.788785 3.845718 6 7 8 9 10 6 C 0.000000 7 C 1.336191 0.000000 8 H 1.091188 2.111991 0.000000 9 H 2.119980 1.079752 2.469203 0.000000 10 H 2.130932 1.080481 3.093742 1.814874 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332826 -0.859994 0.000000 2 1 0 1.879001 0.072011 0.000000 3 1 0 1.957996 -1.740202 0.000000 4 6 0 0.000000 -0.930571 0.000000 5 1 0 -0.502260 -1.899663 0.000000 6 6 0 -0.906079 0.212868 0.000000 7 6 0 -0.531351 1.495439 0.000000 8 1 0 -1.963394 -0.056900 0.000000 9 1 0 -1.245204 2.305549 0.000000 10 1 0 0.501485 1.812755 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7658829 5.9040616 4.5970494 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.8044061158 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= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000646 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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= 19 J= 6 Cut=1.00D-07 Err=1.00D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.470607179032E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-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 -0.000685901 -0.000060894 0.000000000 2 1 -0.001032491 -0.000574939 0.000000000 3 1 -0.000584369 -0.001406161 0.000000000 4 6 -0.004727023 0.000302283 0.000000000 5 1 -0.001328084 0.001749728 0.000000000 6 6 0.005512157 -0.001401164 0.000000000 7 6 -0.000359328 0.001640071 0.000000000 8 1 0.001737755 0.001585109 0.000000000 9 1 0.000376084 -0.001423992 0.000000000 10 1 0.001091201 -0.000410040 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005512157 RMS 0.001588264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008356866 RMS 0.001754667 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.11D-04 DEPred=-7.95D-04 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 1.0760D+00 2.5702D-01 Trust test= 8.95D-01 RLast= 8.57D-02 DXMaxT set to 6.40D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01528 Eigenvalues --- 0.02681 0.02681 0.10216 0.16000 0.16000 Eigenvalues --- 0.16015 0.16044 0.16513 0.21802 0.22031 Eigenvalues --- 0.34067 0.37055 0.37223 0.37230 0.37230 Eigenvalues --- 0.37240 0.40760 0.59596 0.68397 RFO step: Lambda=-2.54323605D-04 EMin= 2.36824041D-03 Quartic linear search produced a step of -0.09531. Iteration 1 RMS(Cart)= 0.01036197 RMS(Int)= 0.00002173 Iteration 2 RMS(Cart)= 0.00002174 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.17D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04138 0.00018 -0.00015 0.00098 0.00083 2.04220 R2 2.04021 0.00049 -0.00031 0.00212 0.00181 2.04202 R3 2.52220 0.00301 0.00147 0.00057 0.00204 2.52424 R4 2.06266 0.00213 -0.00108 0.00814 0.00706 2.06972 R5 2.75695 0.00836 0.00369 0.01347 0.01716 2.77411 R6 2.52504 0.00079 -0.00155 -0.00035 -0.00191 2.52313 R7 2.06205 0.00217 -0.00159 0.00924 0.00765 2.06970 R8 2.04044 0.00033 -0.00080 0.00267 0.00187 2.04231 R9 2.04181 -0.00003 -0.00060 0.00129 0.00069 2.04250 A1 1.99394 -0.00178 0.00264 -0.01749 -0.01485 1.97909 A2 2.15378 0.00061 -0.00121 0.00691 0.00570 2.15948 A3 2.13547 0.00117 -0.00143 0.01058 0.00915 2.14462 A4 2.10186 -0.00072 -0.00115 -0.00021 -0.00136 2.10050 A5 2.18799 0.00035 -0.00056 0.00317 0.00261 2.19060 A6 1.99333 0.00037 0.00172 -0.00296 -0.00125 1.99208 A7 2.18724 0.00037 -0.00095 0.00387 0.00292 2.19016 A8 1.99108 0.00075 0.00259 -0.00227 0.00032 1.99140 A9 2.10487 -0.00111 -0.00165 -0.00160 -0.00324 2.10163 A10 2.13502 0.00116 -0.00187 0.01127 0.00941 2.14442 A11 2.15313 0.00061 -0.00162 0.00756 0.00594 2.15907 A12 1.99504 -0.00177 0.00348 -0.01883 -0.01535 1.97970 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008357 0.000450 NO RMS Force 0.001755 0.000300 NO Maximum Displacement 0.031123 0.001800 NO RMS Displacement 0.010361 0.001200 NO Predicted change in Energy=-1.349209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.270915 -0.354520 0.000000 2 1 0 -2.905013 -1.371379 0.000000 3 1 0 -4.349367 -0.286614 0.000000 4 6 0 -2.476737 0.719521 0.000000 5 1 0 -2.907669 1.726431 0.000000 6 6 0 -1.008950 0.694715 0.000000 7 6 0 -0.252336 -0.405399 0.000000 8 1 0 -0.544924 1.686794 0.000000 9 1 0 0.827956 -0.374237 0.000000 10 1 0 -0.653305 -1.409116 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080688 0.000000 3 H 1.080588 1.806343 0.000000 4 C 1.335771 2.134312 2.125806 0.000000 5 H 2.112417 3.097812 2.476055 1.095249 0.000000 6 C 2.493468 2.804247 3.481579 1.467997 2.160920 7 C 3.019008 2.823086 4.098753 2.492670 3.405215 8 H 3.405582 3.862958 4.285806 2.160444 2.363078 9 H 4.098919 3.863853 5.178065 3.480992 4.285756 10 H 2.822066 2.252025 3.862756 2.802856 3.861841 6 7 8 9 10 6 C 0.000000 7 C 1.335183 0.000000 8 H 1.095236 2.112552 0.000000 9 H 2.125296 1.080742 2.476418 0.000000 10 H 2.133679 1.080844 3.097806 1.806962 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334307 -0.871085 0.000000 2 1 0 1.891656 0.054793 0.000000 3 1 0 1.962728 -1.750151 0.000000 4 6 0 0.000000 -0.933602 0.000000 5 1 0 -0.508566 -1.903618 0.000000 6 6 0 -0.907714 0.220118 0.000000 7 6 0 -0.532559 1.501513 0.000000 8 1 0 -1.969971 -0.046622 0.000000 9 1 0 -1.238955 2.319442 0.000000 10 1 0 0.498900 1.824495 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7748493 5.8427214 4.5602079 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6819172199 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= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001607 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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= 19 J= 6 Cut=1.00D-07 Err=4.66D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469218771847E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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 0.000704679 0.000706463 0.000000000 2 1 -0.000213329 -0.000009497 0.000000000 3 1 0.000121986 -0.000296057 0.000000000 4 6 -0.000585292 -0.000121892 0.000000000 5 1 -0.000079816 -0.000261534 0.000000000 6 6 -0.000011419 0.000468994 0.000000000 7 6 -0.000192211 0.000139508 0.000000000 8 1 0.000143176 -0.000274495 0.000000000 9 1 -0.000182381 -0.000353871 0.000000000 10 1 0.000294607 0.000002381 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706463 RMS 0.000270408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687012 RMS 0.000274128 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.39D-04 DEPred=-1.35D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-02 DXNew= 1.0760D+00 1.0147D-01 Trust test= 1.03D+00 RLast= 3.38D-02 DXMaxT set to 6.40D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01527 Eigenvalues --- 0.02681 0.02681 0.09282 0.15996 0.16000 Eigenvalues --- 0.16003 0.16032 0.16275 0.21917 0.22162 Eigenvalues --- 0.34580 0.37065 0.37214 0.37229 0.37230 Eigenvalues --- 0.37242 0.40311 0.62779 0.67786 RFO step: Lambda=-1.10103419D-05 EMin= 2.36824041D-03 Quartic linear search produced a step of 0.03548. Iteration 1 RMS(Cart)= 0.00400922 RMS(Int)= 0.00000671 Iteration 2 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.89D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04220 -0.00006 0.00003 -0.00014 -0.00011 2.04209 R2 2.04202 -0.00014 0.00006 -0.00035 -0.00028 2.04173 R3 2.52424 -0.00069 0.00007 -0.00137 -0.00130 2.52295 R4 2.06972 -0.00021 0.00025 -0.00045 -0.00020 2.06952 R5 2.77411 0.00005 0.00061 0.00005 0.00066 2.77477 R6 2.52313 0.00013 -0.00007 0.00008 0.00001 2.52314 R7 2.06970 -0.00019 0.00027 -0.00036 -0.00008 2.06961 R8 2.04231 -0.00019 0.00007 -0.00046 -0.00039 2.04191 R9 2.04250 -0.00011 0.00002 -0.00025 -0.00022 2.04228 A1 1.97909 -0.00033 -0.00053 -0.00256 -0.00309 1.97600 A2 2.15948 0.00008 0.00020 0.00073 0.00093 2.16041 A3 2.14462 0.00025 0.00032 0.00183 0.00216 2.14677 A4 2.10050 0.00015 -0.00005 0.00043 0.00039 2.10089 A5 2.19060 -0.00066 0.00009 -0.00292 -0.00283 2.18777 A6 1.99208 0.00051 -0.00004 0.00248 0.00244 1.99452 A7 2.19016 -0.00059 0.00010 -0.00253 -0.00243 2.18773 A8 1.99140 0.00055 0.00001 0.00276 0.00277 1.99417 A9 2.10163 0.00004 -0.00011 -0.00023 -0.00034 2.10129 A10 2.14442 0.00029 0.00033 0.00206 0.00239 2.14681 A11 2.15907 0.00013 0.00021 0.00107 0.00128 2.16035 A12 1.97970 -0.00042 -0.00054 -0.00313 -0.00367 1.97602 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000687 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.009272 0.001800 NO RMS Displacement 0.004011 0.001200 NO Predicted change in Energy=-5.650654D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.267978 -0.353921 0.000000 2 1 0 -2.900203 -1.370040 0.000000 3 1 0 -4.346603 -0.291364 0.000000 4 6 0 -2.477209 0.721782 0.000000 5 1 0 -2.910521 1.727555 0.000000 6 6 0 -1.009073 0.696921 0.000000 7 6 0 -0.255166 -0.405058 0.000000 8 1 0 -0.542287 1.687656 0.000000 9 1 0 0.825057 -0.379143 0.000000 10 1 0 -0.657277 -1.408192 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080628 0.000000 3 H 1.080437 1.804332 0.000000 4 C 1.335085 2.134161 2.126288 0.000000 5 H 2.111946 3.097611 2.477572 1.095143 0.000000 6 C 2.491369 2.801553 3.480777 1.468346 2.162801 7 C 3.013246 2.815565 4.093016 2.491433 3.405722 8 H 3.405499 3.861252 4.288279 2.162599 2.368569 9 H 4.093113 3.854794 5.172405 3.480947 4.288673 10 H 2.815537 2.243251 3.854664 2.801596 3.861349 6 7 8 9 10 6 C 0.000000 7 C 1.335191 0.000000 8 H 1.095191 2.112318 0.000000 9 H 2.126487 1.080534 2.478162 0.000000 10 H 2.134306 1.080727 3.097983 1.804509 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333385 -0.867402 0.000000 2 1 0 1.888175 0.059940 0.000000 3 1 0 1.966818 -1.742677 0.000000 4 6 0 0.000000 -0.934764 0.000000 5 1 0 -0.505342 -1.906343 0.000000 6 6 0 -0.908888 0.218476 0.000000 7 6 0 -0.531684 1.499277 0.000000 8 1 0 -1.971618 -0.046194 0.000000 9 1 0 -1.234676 2.319859 0.000000 10 1 0 0.499765 1.821897 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7264128 5.8588909 4.5677037 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6966414011 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= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000427 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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= 19 J= 9 Cut=1.00D-07 Err=2.03D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469150480159E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065261 -0.000099719 0.000000000 2 1 -0.000063914 -0.000077826 0.000000000 3 1 0.000024414 -0.000095065 0.000000000 4 6 0.000093293 0.000470054 0.000000000 5 1 0.000076504 -0.000215867 0.000000000 6 6 -0.000015797 0.000397618 0.000000000 7 6 0.000011653 -0.000000231 0.000000000 8 1 -0.000054375 -0.000264897 0.000000000 9 1 -0.000088084 -0.000089073 0.000000000 10 1 0.000081568 -0.000024994 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470054 RMS 0.000137921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281697 RMS 0.000102220 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.83D-06 DEPred=-5.65D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.13D-03 DXNew= 1.0760D+00 2.4396D-02 Trust test= 1.21D+00 RLast= 8.13D-03 DXMaxT set to 6.40D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01526 Eigenvalues --- 0.02681 0.02681 0.08414 0.14363 0.16000 Eigenvalues --- 0.16003 0.16015 0.16143 0.19395 0.22018 Eigenvalues --- 0.34302 0.37080 0.37206 0.37230 0.37234 Eigenvalues --- 0.37437 0.43618 0.66163 0.69102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-7.23033461D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25973 -0.25973 Iteration 1 RMS(Cart)= 0.00150192 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.59D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04209 0.00005 -0.00003 0.00019 0.00016 2.04225 R2 2.04173 -0.00003 -0.00007 -0.00004 -0.00012 2.04162 R3 2.52295 0.00028 -0.00034 0.00091 0.00058 2.52352 R4 2.06952 -0.00023 -0.00005 -0.00069 -0.00074 2.06878 R5 2.77477 -0.00007 0.00017 -0.00023 -0.00006 2.77471 R6 2.52314 0.00010 0.00000 0.00030 0.00031 2.52345 R7 2.06961 -0.00026 -0.00002 -0.00082 -0.00085 2.06877 R8 2.04191 -0.00009 -0.00010 -0.00023 -0.00034 2.04158 R9 2.04228 -0.00001 -0.00006 0.00000 -0.00005 2.04223 A1 1.97600 -0.00012 -0.00080 -0.00055 -0.00136 1.97464 A2 2.16041 0.00005 0.00024 0.00031 0.00056 2.16097 A3 2.14677 0.00007 0.00056 0.00024 0.00080 2.14757 A4 2.10089 0.00006 0.00010 0.00023 0.00033 2.10122 A5 2.18777 -0.00015 -0.00073 -0.00035 -0.00108 2.18669 A6 1.99452 0.00009 0.00063 0.00012 0.00075 1.99527 A7 2.18773 -0.00015 -0.00063 -0.00042 -0.00105 2.18668 A8 1.99417 0.00014 0.00072 0.00051 0.00123 1.99540 A9 2.10129 0.00001 -0.00009 -0.00009 -0.00018 2.10111 A10 2.14681 0.00006 0.00062 0.00012 0.00074 2.14755 A11 2.16035 0.00006 0.00033 0.00025 0.00058 2.16093 A12 1.97602 -0.00012 -0.00095 -0.00036 -0.00132 1.97471 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.003780 0.001800 NO RMS Displacement 0.001502 0.001200 NO Predicted change in Energy=-8.444426D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.266985 -0.353884 0.000000 2 1 0 -2.898643 -1.369890 0.000000 3 1 0 -4.345665 -0.293365 0.000000 4 6 0 -2.477203 0.722922 0.000000 5 1 0 -2.911116 1.728010 0.000000 6 6 0 -1.009098 0.698063 0.000000 7 6 0 -0.256261 -0.404845 0.000000 8 1 0 -0.541283 1.687817 0.000000 9 1 0 0.823829 -0.380868 0.000000 10 1 0 -0.658835 -1.407763 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080715 0.000000 3 H 1.080376 1.803546 0.000000 4 C 1.335390 2.134824 2.126967 0.000000 5 H 2.112091 3.097926 2.478687 1.094753 0.000000 6 C 2.490913 2.801216 3.480748 1.468316 2.162975 7 C 3.011156 2.813094 4.090924 2.490872 3.405485 8 H 3.405583 3.860922 4.289335 2.163055 2.370173 9 H 4.090903 3.851619 5.170235 3.480685 4.289193 10 H 2.813025 2.240129 3.851571 2.801121 3.860809 6 7 8 9 10 6 C 0.000000 7 C 1.335353 0.000000 8 H 1.094743 2.111982 0.000000 9 H 2.126902 1.080356 2.478505 0.000000 10 H 2.134757 1.080699 3.097811 1.803553 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333573 -0.865558 0.000000 2 1 0 1.887350 0.062491 0.000000 3 1 0 1.969155 -1.739199 0.000000 4 6 0 0.000000 -0.935198 0.000000 5 1 0 -0.503838 -1.907119 0.000000 6 6 0 -0.909576 0.217461 0.000000 7 6 0 -0.531760 1.498251 0.000000 8 1 0 -1.972035 -0.046442 0.000000 9 1 0 -1.233670 2.319526 0.000000 10 1 0 0.499617 1.821007 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6996446 5.8650513 4.5701437 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7005421523 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= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000313 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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= 19 J= 9 Cut=1.00D-07 Err=7.49D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142348883E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-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 0.000056401 0.000110873 0.000000000 2 1 0.000004096 -0.000000217 0.000000000 3 1 0.000016255 0.000009137 0.000000000 4 6 -0.000094298 -0.000029735 0.000000000 5 1 0.000024630 -0.000081954 0.000000000 6 6 0.000071587 -0.000005723 0.000000000 7 6 -0.000034093 0.000074090 0.000000000 8 1 -0.000039071 -0.000067958 0.000000000 9 1 -0.000003206 0.000004197 0.000000000 10 1 -0.000002301 -0.000012709 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110873 RMS 0.000041266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141989 RMS 0.000035459 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.13D-07 DEPred=-8.44D-07 R= 9.63D-01 Trust test= 9.63D-01 RLast= 3.43D-03 DXMaxT set to 6.40D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01526 Eigenvalues --- 0.02681 0.02681 0.08316 0.14531 0.16000 Eigenvalues --- 0.16002 0.16071 0.16159 0.19711 0.22016 Eigenvalues --- 0.32870 0.37183 0.37229 0.37231 0.37329 Eigenvalues --- 0.37530 0.42336 0.66109 0.70729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.76746629D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92243 0.10886 -0.03129 Iteration 1 RMS(Cart)= 0.00012921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.84D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04225 0.00000 -0.00002 0.00003 0.00001 2.04226 R2 2.04162 -0.00002 0.00000 -0.00004 -0.00004 2.04157 R3 2.52352 -0.00014 -0.00009 -0.00011 -0.00020 2.52332 R4 2.06878 -0.00009 0.00005 -0.00028 -0.00023 2.06855 R5 2.77471 -0.00001 0.00003 0.00000 0.00003 2.77474 R6 2.52345 -0.00008 -0.00002 -0.00008 -0.00010 2.52335 R7 2.06877 -0.00008 0.00006 -0.00028 -0.00022 2.06855 R8 2.04158 0.00000 0.00001 -0.00003 -0.00001 2.04156 R9 2.04223 0.00001 0.00000 0.00004 0.00003 2.04226 A1 1.97464 0.00001 0.00001 0.00003 0.00004 1.97468 A2 2.16097 0.00000 -0.00001 0.00003 0.00002 2.16098 A3 2.14757 -0.00001 0.00001 -0.00006 -0.00005 2.14752 A4 2.10122 -0.00002 -0.00001 -0.00008 -0.00009 2.10113 A5 2.18669 0.00002 0.00000 0.00005 0.00004 2.18673 A6 1.99527 0.00000 0.00002 0.00003 0.00005 1.99532 A7 2.18668 0.00002 0.00001 0.00006 0.00007 2.18674 A8 1.99540 -0.00002 -0.00001 -0.00005 -0.00006 1.99534 A9 2.10111 0.00000 0.00000 -0.00001 -0.00001 2.10110 A10 2.14755 -0.00001 0.00002 -0.00004 -0.00003 2.14752 A11 2.16093 0.00001 0.00000 0.00006 0.00005 2.16098 A12 1.97471 0.00000 -0.00001 -0.00001 -0.00003 1.97468 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000354 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-4.181531D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3354 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0948 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4683 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3354 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.0947 -DE/DX = -0.0001 ! ! R8 R(7,9) 1.0804 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1388 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8143 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0469 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3912 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2881 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3207 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.2873 -DE/DX = 0.0 ! ! A8 A(4,6,8) 114.328 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3847 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.0455 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.8122 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.1424 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 0.0 -DE/DX = 0.0 ! ! D9 D(4,6,7,9) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.266985 -0.353884 0.000000 2 1 0 -2.898643 -1.369890 0.000000 3 1 0 -4.345665 -0.293365 0.000000 4 6 0 -2.477203 0.722922 0.000000 5 1 0 -2.911116 1.728010 0.000000 6 6 0 -1.009098 0.698063 0.000000 7 6 0 -0.256261 -0.404845 0.000000 8 1 0 -0.541283 1.687817 0.000000 9 1 0 0.823829 -0.380868 0.000000 10 1 0 -0.658835 -1.407763 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080715 0.000000 3 H 1.080376 1.803546 0.000000 4 C 1.335390 2.134824 2.126967 0.000000 5 H 2.112091 3.097926 2.478687 1.094753 0.000000 6 C 2.490913 2.801216 3.480748 1.468316 2.162975 7 C 3.011156 2.813094 4.090924 2.490872 3.405485 8 H 3.405583 3.860922 4.289335 2.163055 2.370173 9 H 4.090903 3.851619 5.170235 3.480685 4.289193 10 H 2.813025 2.240129 3.851571 2.801121 3.860809 6 7 8 9 10 6 C 0.000000 7 C 1.335353 0.000000 8 H 1.094743 2.111982 0.000000 9 H 2.126902 1.080356 2.478505 0.000000 10 H 2.134757 1.080699 3.097811 1.803553 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333573 -0.865558 0.000000 2 1 0 1.887350 0.062491 0.000000 3 1 0 1.969155 -1.739199 0.000000 4 6 0 0.000000 -0.935198 0.000000 5 1 0 -0.503838 -1.907119 0.000000 6 6 0 -0.909576 0.217461 0.000000 7 6 0 -0.531760 1.498251 0.000000 8 1 0 -1.972035 -0.046442 0.000000 9 1 0 -1.233670 2.319526 0.000000 10 1 0 0.499617 1.821007 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6996446 5.8650513 4.5701437 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.03442 -0.94032 -0.80965 -0.67668 -0.62059 Alpha occ. eigenvalues -- -0.55080 -0.52087 -0.45602 -0.43940 -0.43740 Alpha occ. eigenvalues -- -0.35166 Alpha virt. eigenvalues -- 0.01102 0.07396 0.16138 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21591 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323736 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848484 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851739 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113709 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862324 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113723 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.323739 0.000000 0.000000 0.000000 8 H 0.000000 0.862324 0.000000 0.000000 9 H 0.000000 0.000000 0.851740 0.000000 10 H 0.000000 0.000000 0.000000 0.848483 Mulliken charges: 1 1 C -0.323736 2 H 0.151516 3 H 0.148261 4 C -0.113709 5 H 0.137676 6 C -0.113723 7 C -0.323739 8 H 0.137676 9 H 0.148260 10 H 0.151517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023959 4 C 0.023967 6 C 0.023953 7 C -0.023962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0571 Y= -0.0451 Z= 0.0000 Tot= 0.0727 N-N= 7.070054215232D+01 E-N=-1.145167395058D+02 KE=-1.311490341184D+01 Symmetry A' KE=-1.164024293758D+01 Symmetry A" KE=-1.474660474262D+00 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RPM6|ZDO|C4H6|MDE14|06-Dec-2016|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.2669852754,-0.3538842221,0.|H,-2.8986434746,-1.3698 90446,0.|H,-4.3456650557,-0.2933646629,0.|C,-2.4772030958,0.7229215306 ,0.|H,-2.9111155191,1.7280103202,0.|C,-1.0090980092,0.6980626392,0.|C, -0.2562606482,-0.4048446872,0.|H,-0.5412833892,1.6878165434,0.|H,0.823 8291501,-0.3808678475,0.|H,-0.6588346429,-1.4077628277,0.||Version=EM6 4W-G09RevD.01|State=1-A'|HF=0.0469142|RMSD=5.761e-009|RMSF=4.127e-005| Dipole=0.0004862,0.0286122,0.|PG=CS [SG(C4H6)]||@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 06 15:04:29 2016. 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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\butadiene_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2669852754,-0.3538842221,0. H,0,-2.8986434746,-1.369890446,0. H,0,-4.3456650557,-0.2933646629,0. C,0,-2.4772030958,0.7229215306,0. H,0,-2.9111155191,1.7280103202,0. C,0,-1.0090980092,0.6980626392,0. C,0,-0.2562606482,-0.4048446872,0. H,0,-0.5412833892,1.6878165434,0. H,0,0.8238291501,-0.3808678475,0. H,0,-0.6588346429,-1.4077628277,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0804 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3354 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0948 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4683 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3354 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0947 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0804 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1388 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.8143 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.0469 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.3912 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2881 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3207 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 125.2873 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 114.328 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.3847 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 123.0455 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.8122 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 113.1424 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,7,9) 180.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.266985 -0.353884 0.000000 2 1 0 -2.898643 -1.369890 0.000000 3 1 0 -4.345665 -0.293365 0.000000 4 6 0 -2.477203 0.722922 0.000000 5 1 0 -2.911116 1.728010 0.000000 6 6 0 -1.009098 0.698063 0.000000 7 6 0 -0.256261 -0.404845 0.000000 8 1 0 -0.541283 1.687817 0.000000 9 1 0 0.823829 -0.380868 0.000000 10 1 0 -0.658835 -1.407763 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080715 0.000000 3 H 1.080376 1.803546 0.000000 4 C 1.335390 2.134824 2.126967 0.000000 5 H 2.112091 3.097926 2.478687 1.094753 0.000000 6 C 2.490913 2.801216 3.480748 1.468316 2.162975 7 C 3.011156 2.813094 4.090924 2.490872 3.405485 8 H 3.405583 3.860922 4.289335 2.163055 2.370173 9 H 4.090903 3.851619 5.170235 3.480685 4.289193 10 H 2.813025 2.240129 3.851571 2.801121 3.860809 6 7 8 9 10 6 C 0.000000 7 C 1.335353 0.000000 8 H 1.094743 2.111982 0.000000 9 H 2.126902 1.080356 2.478505 0.000000 10 H 2.134757 1.080699 3.097811 1.803553 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333573 -0.865558 0.000000 2 1 0 1.887350 0.062491 0.000000 3 1 0 1.969155 -1.739199 0.000000 4 6 0 0.000000 -0.935198 0.000000 5 1 0 -0.503838 -1.907119 0.000000 6 6 0 -0.909576 0.217461 0.000000 7 6 0 -0.531760 1.498251 0.000000 8 1 0 -1.972035 -0.046442 0.000000 9 1 0 -1.233670 2.319526 0.000000 10 1 0 0.499617 1.821007 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6996446 5.8650513 4.5701437 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7005421523 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= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\butadiene_opt.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') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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) = 0.469142348882E-01 A.U. after 2 cycles NFock= 1 Conv=0.33D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=871930. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.70D-01 Max=2.75D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.67D-02 Max=3.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.19D-02 Max=7.61D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.89D-03 Max=7.12D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=2.16D-04 Max=8.52D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.90D-05 Max=7.66D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=2.11D-06 Max=8.19D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 10 RMS=2.95D-07 Max=9.26D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 2 RMS=3.57D-08 Max=1.09D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=1.22D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.03442 -0.94032 -0.80965 -0.67668 -0.62059 Alpha occ. eigenvalues -- -0.55080 -0.52087 -0.45602 -0.43940 -0.43740 Alpha occ. eigenvalues -- -0.35166 Alpha virt. eigenvalues -- 0.01102 0.07396 0.16138 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21591 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323736 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848484 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851739 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113709 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862324 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113723 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.323739 0.000000 0.000000 0.000000 8 H 0.000000 0.862324 0.000000 0.000000 9 H 0.000000 0.000000 0.851740 0.000000 10 H 0.000000 0.000000 0.000000 0.848483 Mulliken charges: 1 1 C -0.323736 2 H 0.151516 3 H 0.148261 4 C -0.113709 5 H 0.137676 6 C -0.113723 7 C -0.323739 8 H 0.137676 9 H 0.148260 10 H 0.151517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023959 4 C 0.023967 6 C 0.023953 7 C -0.023962 APT charges: 1 1 C -0.417547 2 H 0.158479 3 H 0.198342 4 C -0.088048 5 H 0.148781 6 C -0.088063 7 C -0.417546 8 H 0.148782 9 H 0.198341 10 H 0.158478 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060726 4 C 0.060733 6 C 0.060719 7 C -0.060727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0571 Y= -0.0451 Z= 0.0000 Tot= 0.0727 N-N= 7.070054215232D+01 E-N=-1.145167395075D+02 KE=-1.311490341098D+01 Symmetry A' KE=-1.164024293682D+01 Symmetry A" KE=-1.474660474159D+00 Exact polarizability: 44.252 -6.681 47.443 0.000 0.000 6.698 Approx polarizability: 31.806 -0.121 31.861 0.000 0.000 4.226 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 --- -81.4221 -0.0209 -0.0072 -0.0015 4.7737 7.5999 Low frequencies --- 14.5809 283.5254 479.4176 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5960086 1.6209411 6.0201155 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 -- -81.4205 283.5254 479.4176 Red. masses -- 1.5048 2.5506 1.1348 Frc consts -- 0.0059 0.1208 0.1537 IR Inten -- 0.0000 0.5849 7.9248 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.09 0.23 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.46 -0.32 0.37 0.00 0.00 0.00 -0.39 3 1 0.00 0.00 -0.11 0.13 0.40 0.00 0.00 0.00 0.54 4 6 0.00 0.00 -0.13 -0.08 -0.06 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.50 0.05 -0.11 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.13 -0.08 -0.06 0.00 0.00 0.00 -0.07 7 6 0.00 0.00 -0.08 0.20 -0.14 0.00 0.00 0.00 0.04 8 1 0.00 0.00 0.50 -0.09 0.07 0.00 0.00 0.00 0.22 9 1 0.00 0.00 0.11 0.42 0.04 0.00 0.00 0.00 0.54 10 1 0.00 0.00 -0.46 0.29 -0.40 0.00 0.00 0.00 -0.39 4 5 6 A' A" A' Frequencies -- 559.2654 680.7207 910.5823 Red. masses -- 2.3531 1.3048 1.5079 Frc consts -- 0.4336 0.3562 0.7366 IR Inten -- 0.1806 0.0000 4.4415 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.00 0.00 0.00 -0.01 0.06 -0.11 0.00 2 1 0.45 -0.26 0.00 0.00 0.00 0.40 -0.35 0.19 0.00 3 1 -0.23 -0.28 0.00 0.00 0.00 -0.56 0.50 0.25 0.00 4 6 0.07 0.22 0.00 0.00 0.00 0.12 0.04 -0.07 0.00 5 1 0.13 0.16 0.00 0.00 0.00 0.12 -0.06 -0.01 0.00 6 6 -0.23 -0.02 0.00 0.00 0.00 -0.12 -0.06 0.06 0.00 7 6 0.01 -0.10 0.00 0.00 0.00 0.01 -0.09 0.09 0.00 8 1 -0.18 -0.09 0.00 0.00 0.00 -0.12 -0.02 -0.06 0.00 9 1 0.33 0.16 0.00 0.00 0.00 0.56 0.36 0.43 0.00 10 1 0.15 -0.49 0.00 0.00 0.00 -0.40 0.10 -0.39 0.00 7 8 9 A" A" A" Frequencies -- 937.8767 985.7757 1041.9913 Red. masses -- 1.1600 1.4435 1.3555 Frc consts -- 0.6012 0.8265 0.8671 IR Inten -- 40.5585 0.0000 0.0020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 2 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 0.50 3 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.48 4 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.04 5 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 0.02 6 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 7 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.12 8 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 -0.02 9 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 10 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 -0.51 10 11 12 A' A" A' Frequencies -- 1043.9378 1048.9297 1132.9410 Red. masses -- 1.5816 1.3259 1.7294 Frc consts -- 1.0156 0.8595 1.3078 IR Inten -- 28.3817 157.4597 0.2437 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.11 0.00 0.00 0.00 0.12 0.07 0.03 0.00 2 1 -0.36 0.18 0.00 0.00 0.00 -0.51 0.31 -0.15 0.00 3 1 0.45 0.23 0.00 0.00 0.00 -0.48 0.02 -0.04 0.00 4 6 0.01 0.10 0.00 0.00 0.00 -0.03 0.01 -0.17 0.00 5 1 -0.15 0.18 0.00 0.00 0.00 -0.05 0.46 -0.37 0.00 6 6 -0.11 0.01 0.00 0.00 0.00 -0.03 -0.16 0.05 0.00 7 6 0.10 -0.07 0.00 0.00 0.00 0.12 0.04 0.06 0.00 8 1 -0.14 0.19 0.00 0.00 0.00 -0.05 -0.26 0.53 0.00 9 1 -0.33 -0.38 0.00 0.00 0.00 -0.47 -0.04 0.02 0.00 10 1 -0.09 0.40 0.00 0.00 0.00 -0.51 -0.07 0.34 0.00 13 14 15 A' A' A' Frequencies -- 1268.7238 1299.5980 1330.9257 Red. masses -- 1.1186 1.2640 1.1004 Frc consts -- 1.0609 1.2579 1.1484 IR Inten -- 0.5120 0.0127 10.2098 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.00 -0.02 -0.05 0.00 -0.05 -0.01 0.00 2 1 0.24 -0.09 0.00 -0.31 0.14 0.00 0.38 -0.27 0.00 3 1 0.08 0.06 0.00 -0.09 -0.07 0.00 0.38 0.30 0.00 4 6 0.01 -0.04 0.00 -0.01 0.09 0.00 -0.04 0.01 0.00 5 1 -0.58 0.28 0.00 0.55 -0.22 0.00 0.17 -0.11 0.00 6 6 0.04 -0.02 0.00 0.09 -0.04 0.00 0.00 0.04 0.00 7 6 -0.05 -0.03 0.00 -0.05 -0.01 0.00 0.02 0.04 0.00 8 1 -0.14 0.63 0.00 -0.09 0.59 0.00 0.06 -0.19 0.00 9 1 -0.08 -0.07 0.00 -0.09 -0.07 0.00 -0.39 -0.30 0.00 10 1 0.03 -0.25 0.00 0.07 -0.34 0.00 0.17 -0.43 0.00 16 17 18 A' A' A' Frequencies -- 1351.6119 1774.3568 1777.9194 Red. masses -- 1.2912 9.0341 8.1735 Frc consts -- 1.3898 16.7577 15.2223 IR Inten -- 31.9702 0.2050 0.1420 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.00 -0.39 -0.01 0.00 0.37 0.02 0.00 2 1 -0.34 0.26 0.00 -0.08 -0.21 0.00 0.07 0.20 0.00 3 1 -0.41 -0.34 0.00 -0.13 0.15 0.00 0.08 -0.19 0.00 4 6 0.05 -0.07 0.00 0.47 -0.10 0.00 -0.42 -0.02 0.00 5 1 -0.13 0.04 0.00 0.19 0.12 0.00 0.14 -0.25 0.00 6 6 -0.06 0.07 0.00 0.01 0.46 0.00 0.12 0.42 0.00 7 6 0.04 0.06 0.00 -0.10 -0.36 0.00 -0.11 -0.37 0.00 8 1 0.01 -0.14 0.00 0.15 0.17 0.00 0.22 -0.19 0.00 9 1 -0.42 -0.32 0.00 0.11 -0.15 0.00 0.17 -0.13 0.00 10 1 0.17 -0.39 0.00 -0.21 -0.02 0.00 -0.22 -0.02 0.00 19 20 21 A' A' A' Frequencies -- 2719.5978 2722.2665 2744.4486 Red. masses -- 1.0795 1.0847 1.0823 Frc consts -- 4.7042 4.7359 4.8030 IR Inten -- 31.0490 1.0434 48.9318 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 2 1 0.25 0.36 0.00 -0.26 -0.37 0.00 0.15 0.21 0.00 3 1 -0.25 0.30 0.00 0.27 -0.33 0.00 -0.19 0.23 0.00 4 6 0.01 0.02 0.00 -0.02 -0.01 0.00 -0.02 -0.04 0.00 5 1 -0.19 -0.36 0.00 0.14 0.28 0.00 0.28 0.52 0.00 6 6 -0.03 -0.01 0.00 -0.02 -0.01 0.00 0.04 0.01 0.00 7 6 0.05 -0.01 0.00 0.05 -0.01 0.00 0.04 -0.01 0.00 8 1 0.38 0.10 0.00 0.31 0.08 0.00 -0.56 -0.15 0.00 9 1 -0.23 0.31 0.00 -0.26 0.35 0.00 -0.18 0.24 0.00 10 1 -0.40 -0.15 0.00 -0.43 -0.17 0.00 -0.23 -0.09 0.00 22 23 24 A' A' A' Frequencies -- 2753.8768 2782.6939 2789.2537 Red. masses -- 1.0851 1.0552 1.0544 Frc consts -- 4.8485 4.8141 4.8330 IR Inten -- 134.5146 141.9093 73.8956 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 2 1 0.12 0.17 0.00 0.25 0.42 0.00 -0.25 -0.42 0.00 3 1 -0.14 0.18 0.00 0.30 -0.41 0.00 -0.30 0.41 0.00 4 6 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.29 0.56 0.00 0.02 0.04 0.00 -0.01 -0.02 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.01 0.00 0.01 0.04 0.00 0.01 0.04 0.00 8 1 0.61 0.16 0.00 -0.04 -0.01 0.00 -0.02 -0.01 0.00 9 1 0.14 -0.18 0.00 0.33 -0.38 0.00 0.33 -0.39 0.00 10 1 0.19 0.08 0.00 -0.47 -0.15 0.00 -0.47 -0.15 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.18706 307.71107 394.89813 X -0.61948 0.78501 0.00000 Y 0.78501 0.61948 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99343 0.28148 0.21933 Rotational constants (GHZ): 20.69964 5.86505 4.57014 1 imaginary frequencies ignored. Zero-point vibrational energy 205878.7 (Joules/Mol) 49.20620 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.93 689.77 804.66 979.40 1310.12 (Kelvin) 1349.39 1418.31 1499.19 1501.99 1509.17 1630.05 1825.41 1869.83 1914.90 1944.67 2552.90 2558.03 3912.89 3916.73 3948.64 3962.21 4003.67 4013.11 Zero-point correction= 0.078415 (Hartree/Particle) Thermal correction to Energy= 0.082531 Thermal correction to Enthalpy= 0.083476 Thermal correction to Gibbs Free Energy= 0.052311 Sum of electronic and zero-point Energies= 0.125329 Sum of electronic and thermal Energies= 0.129446 Sum of electronic and thermal Enthalpies= 0.130390 Sum of electronic and thermal Free Energies= 0.099225 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.789 14.151 65.592 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.012 8.189 3.832 Vibration 1 0.682 1.704 1.512 Vibration 2 0.836 1.296 0.712 Vibration 3 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.868426D-24 -24.061267 -55.403115 Total V=0 0.101645D+13 12.007084 27.647332 Vib (Bot) 0.150916D-35 -35.821265 -82.481512 Vib (Bot) 1 0.676844D+00 -0.169511 -0.390314 Vib (Bot) 2 0.349028D+00 -0.457140 -1.052603 Vib (Bot) 3 0.278103D+00 -0.555794 -1.279762 Vib (V=0) 0.176639D+01 0.247085 0.568935 Vib (V=0) 1 0.134150D+01 0.127590 0.293786 Vib (V=0) 2 0.110977D+01 0.045233 0.104154 Vib (V=0) 3 0.107214D+01 0.030251 0.069654 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368457D+05 4.566387 10.514494 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056401 0.000110873 0.000000000 2 1 0.000004096 -0.000000217 0.000000000 3 1 0.000016255 0.000009137 0.000000000 4 6 -0.000094299 -0.000029736 0.000000000 5 1 0.000024630 -0.000081954 0.000000000 6 6 0.000071588 -0.000005723 0.000000000 7 6 -0.000034093 0.000074090 0.000000000 8 1 -0.000039071 -0.000067958 0.000000000 9 1 -0.000003206 0.000004197 0.000000000 10 1 -0.000002301 -0.000012709 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110873 RMS 0.000041266 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000141990 RMS 0.000035459 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. ITU= 0 Eigenvalues --- -0.00095 0.01859 0.02024 0.02610 0.02669 Eigenvalues --- 0.04663 0.04663 0.08556 0.08611 0.10520 Eigenvalues --- 0.10525 0.11165 0.11551 0.13746 0.16954 Eigenvalues --- 0.26848 0.26926 0.27679 0.27885 0.28076 Eigenvalues --- 0.28148 0.43043 0.77039 0.78331 Eigenvalue 1 is -9.49D-04 should be greater than 0.000000 Eigenvector: D5 D7 D6 D8 D1 1 -0.51729 -0.49950 -0.49949 -0.48169 -0.02239 D12 D3 D11 D9 D4 1 -0.02239 -0.01128 -0.01127 0.00753 0.00752 Angle between quadratic step and forces= 30.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016640 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.08D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04225 0.00000 0.00000 0.00002 0.00002 2.04228 R2 2.04162 -0.00002 0.00000 -0.00003 -0.00003 2.04158 R3 2.52352 -0.00014 0.00000 -0.00018 -0.00018 2.52334 R4 2.06878 -0.00009 0.00000 -0.00029 -0.00029 2.06849 R5 2.77471 -0.00001 0.00000 0.00004 0.00004 2.77476 R6 2.52345 -0.00008 0.00000 -0.00011 -0.00011 2.52334 R7 2.06877 -0.00008 0.00000 -0.00027 -0.00027 2.06849 R8 2.04158 0.00000 0.00000 0.00001 0.00001 2.04158 R9 2.04223 0.00001 0.00000 0.00005 0.00005 2.04228 A1 1.97464 0.00001 0.00000 0.00004 0.00004 1.97469 A2 2.16097 0.00000 0.00000 0.00003 0.00003 2.16099 A3 2.14757 -0.00001 0.00000 -0.00007 -0.00007 2.14751 A4 2.10122 -0.00002 0.00000 -0.00007 -0.00007 2.10116 A5 2.18669 0.00002 0.00000 0.00007 0.00007 2.18676 A6 1.99527 0.00000 0.00000 0.00000 0.00000 1.99527 A7 2.18668 0.00002 0.00000 0.00008 0.00008 2.18676 A8 1.99540 -0.00002 0.00000 -0.00013 -0.00013 1.99527 A9 2.10111 0.00000 0.00000 0.00005 0.00005 2.10116 A10 2.14755 -0.00001 0.00000 -0.00004 -0.00004 2.14751 A11 2.16093 0.00001 0.00000 0.00006 0.00006 2.16099 A12 1.97471 0.00000 0.00000 -0.00002 -0.00002 1.97469 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000436 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-4.401627D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3354 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0948 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4683 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3354 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.0947 -DE/DX = -0.0001 ! ! R8 R(7,9) 1.0804 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1388 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8143 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0469 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3912 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2881 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3207 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.2873 -DE/DX = 0.0 ! ! A8 A(4,6,8) 114.328 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3847 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.0455 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.8122 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.1424 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 0.0 -DE/DX = 0.0 ! ! D9 D(4,6,7,9) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-292|Freq|RPM6|ZDO|C4H6|MDE14|06-Dec-2016|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-3.2669852754,-0.3538842221,0.|H,-2.8986434746,-1 .369890446,0.|H,-4.3456650557,-0.2933646629,0.|C,-2.4772030958,0.72292 15306,0.|H,-2.9111155191,1.7280103202,0.|C,-1.0090980092,0.6980626392, 0.|C,-0.2562606482,-0.4048446872,0.|H,-0.5412833892,1.6878165434,0.|H, 0.8238291501,-0.3808678475,0.|H,-0.6588346429,-1.4077628277,0.||Versio n=EM64W-G09RevD.01|State=1-A'|HF=0.0469142|RMSD=3.267e-010|RMSF=4.127e -005|ZeroPoint=0.0784151|Thermal=0.0825314|Dipole=0.0004862,0.0286122, 0.|DipoleDeriv=-0.4993514,0.0123071,0.,-0.0560099,-0.3513646,0.,0.,0., -0.4019247,0.0671379,-0.0330814,0.,0.0851718,0.2153956,0.,0.,0.,0.1929 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IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 06 15:04:39 2016.