Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14256. 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. 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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 28-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diene Optimisation.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 -1.31478 -1.42994 0. H -0.78162 -2.35765 0. H -2.38478 -1.42994 0. C -0.63951 -0.25497 0. H -1.17267 0.67274 0. C 0.90049 -0.25497 0. C 1.66785 -1.59017 0. H 2.73785 -1.59017 0. H 1.43916 0.66956 0. H 1.13469 -2.51787 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(6,9) 1.07 estimate D2E/DX2 ! ! R8 R(7,8) 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(4,6,9) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,9) 119.8865 estimate D2E/DX2 ! ! A10 A(6,7,8) 119.8865 estimate D2E/DX2 ! ! A11 A(6,7,10) 120.2269 estimate D2E/DX2 ! ! A12 A(8,7,10) 119.8865 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(1,4,6,9) 180.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(5,4,6,9) 0.0 estimate D2E/DX2 ! ! D9 D(4,6,7,8) 180.0 estimate D2E/DX2 ! ! D10 D(4,6,7,10) 0.0 estimate D2E/DX2 ! ! D11 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D12 D(9,6,7,10) 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 -1.314779 -1.429942 0.000000 2 1 0 -0.781616 -2.357647 0.000000 3 1 0 -2.384779 -1.429942 0.000000 4 6 0 -0.639505 -0.254965 0.000000 5 1 0 -1.172669 0.672740 0.000000 6 6 0 0.900495 -0.254965 0.000000 7 6 0 1.667852 -1.590167 0.000000 8 1 0 2.737852 -1.590167 0.000000 9 1 0 1.439161 0.669556 0.000000 10 1 0 1.134688 -2.517871 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 4.055798 3.602177 5.125137 3.631708 4.518066 9 H 3.462958 3.754438 4.362386 2.274993 2.611832 10 H 2.680202 1.922991 3.683781 2.875501 3.937499 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 2.271265 1.070000 0.000000 9 H 1.070000 2.271265 2.606327 0.000000 10 H 2.274993 1.070000 1.852234 3.201936 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 -0.606334 -1.431369 0.000000 2 1 0 0.440099 -1.654705 0.000000 3 1 0 -1.321390 -2.227356 0.000000 4 6 0 -1.029145 -0.143814 0.000000 5 1 0 -2.075578 0.079521 0.000000 6 6 0 0.000000 1.001812 0.000000 7 6 0 1.506081 0.680376 0.000000 8 1 0 2.221136 1.476363 0.000000 9 1 0 -0.327785 2.020368 0.000000 10 1 0 1.839912 -0.336215 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2700639 5.8445310 4.3667399 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 69.6620538324 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=2.53D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.927071930531E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-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 -- -1.00311 -0.89111 -0.79780 -0.68150 -0.61398 Alpha occ. eigenvalues -- -0.53755 -0.50978 -0.46736 -0.45043 -0.41438 Alpha occ. eigenvalues -- -0.33013 Alpha virt. eigenvalues -- -0.00383 0.05783 0.14990 0.16317 0.19847 Alpha virt. eigenvalues -- 0.21490 0.22124 0.22680 0.23452 0.23550 Alpha virt. eigenvalues -- 0.24741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.325724 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845210 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851407 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.116077 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861018 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.109828 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 4.314095 0.000000 0.000000 0.000000 8 H 0.000000 0.857120 0.000000 0.000000 9 H 0.000000 0.000000 0.864739 0.000000 10 H 0.000000 0.000000 0.000000 0.854782 Mulliken charges: 1 1 C -0.325724 2 H 0.154790 3 H 0.148593 4 C -0.116077 5 H 0.138982 6 C -0.109828 7 C -0.314095 8 H 0.142880 9 H 0.135261 10 H 0.145218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022341 4 C 0.022904 6 C 0.025433 7 C -0.025996 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1435 Y= 0.0620 Z= 0.0000 Tot= 0.1563 N-N= 6.966205383240D+01 E-N=-1.127926448147D+02 KE=-1.295182016487D+01 Symmetry A' KE=-1.152906938274D+01 Symmetry A" KE=-1.422750782129D+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 0.014720672 0.031483878 0.000000000 2 1 -0.004087808 -0.008320984 0.000000000 3 1 -0.004291463 -0.006627524 0.000000000 4 6 0.048773623 -0.031828314 0.000000000 5 1 0.004373264 0.009265359 0.000000000 6 6 0.023445512 -0.137089861 0.000000000 7 6 -0.077830466 0.140423970 0.000000000 8 1 -0.004639670 0.001433688 0.000000000 9 1 -0.001810808 -0.002384957 0.000000000 10 1 0.001347144 0.003644745 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.140423970 RMS 0.040833216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.166574891 RMS 0.031266881 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=-8.68573920D-02 EMin= 2.36824121D-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)= 0.05983221 RMS(Int)= 0.01345320 Iteration 2 RMS(Cart)= 0.01839662 RMS(Int)= 0.00004073 Iteration 3 RMS(Cart)= 0.00005986 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.32D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00518 0.00000 0.00698 0.00698 2.02899 R2 2.02201 0.00429 0.00000 0.00579 0.00579 2.02779 R3 2.56096 -0.01750 0.00000 -0.01730 -0.01730 2.54366 R4 2.02201 0.00585 0.00000 0.00789 0.00789 2.02990 R5 2.91018 -0.05949 0.00000 -0.09898 -0.09898 2.81120 R6 2.91018 -0.16657 0.00000 -0.27716 -0.27716 2.63302 R7 2.02201 -0.00297 0.00000 -0.00401 -0.00401 2.01800 R8 2.02201 -0.00464 0.00000 -0.00626 -0.00626 2.01575 R9 2.02201 -0.00383 0.00000 -0.00517 -0.00517 2.01684 A1 2.09241 -0.00965 0.00000 -0.02420 -0.02420 2.06822 A2 2.09836 0.00590 0.00000 0.01479 0.01479 2.11315 A3 2.09241 0.00375 0.00000 0.00941 0.00941 2.10182 A4 2.09836 0.00261 0.00000 0.00944 0.00944 2.10779 A5 2.09241 0.01178 0.00000 0.02376 0.02376 2.11618 A6 2.09241 -0.01439 0.00000 -0.03320 -0.03320 2.05922 A7 2.09241 0.00551 0.00000 0.01111 0.01111 2.10353 A8 2.09836 -0.00312 0.00000 -0.00648 -0.00648 2.09188 A9 2.09241 -0.00239 0.00000 -0.00463 -0.00463 2.08778 A10 2.09241 -0.00150 0.00000 -0.00375 -0.00375 2.08866 A11 2.09836 0.00009 0.00000 0.00023 0.00023 2.09859 A12 2.09241 0.00140 0.00000 0.00352 0.00352 2.09593 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 0.166575 0.000450 NO RMS Force 0.031267 0.000300 NO Maximum Displacement 0.176601 0.001800 NO RMS Displacement 0.076570 0.001200 NO Predicted change in Energy=-4.103411D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289459 -1.445143 0.000000 2 1 0 -0.798012 -2.399763 0.000000 3 1 0 -2.362261 -1.421544 0.000000 4 6 0 -0.582437 -0.299734 0.000000 5 1 0 -1.079215 0.652666 0.000000 6 6 0 0.905142 -0.311093 0.000000 7 6 0 1.603613 -1.516714 0.000000 8 1 0 2.670275 -1.509005 0.000000 9 1 0 1.443808 0.610973 0.000000 10 1 0 1.075247 -2.444014 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073694 0.000000 3 H 1.073062 1.844935 0.000000 4 C 1.346047 2.111065 2.103861 0.000000 5 H 2.108318 3.065355 2.438965 1.074176 0.000000 6 C 2.470292 2.695047 3.450945 1.487622 2.206016 7 C 2.893957 2.558825 3.967016 2.501970 3.450185 8 H 3.960249 3.580848 5.033296 3.470227 4.327991 9 H 3.420287 3.753704 4.314775 2.221499 2.523368 10 H 2.567017 1.873782 3.586350 2.710323 3.772418 6 7 8 9 10 6 C 0.000000 7 C 1.393336 0.000000 8 H 2.133235 1.066690 0.000000 9 H 1.067879 2.133680 2.449190 0.000000 10 H 2.139694 1.067267 1.848881 3.077139 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 -0.531283 -1.442094 0.000000 2 1 0 0.516930 -1.674617 0.000000 3 1 0 -1.235378 -2.251855 0.000000 4 6 0 -0.959890 -0.166109 0.000000 5 1 0 -2.009807 0.060895 0.000000 6 6 0 0.000000 0.970390 0.000000 7 6 0 1.373574 0.736554 0.000000 8 1 0 2.049670 1.561613 0.000000 9 1 0 -0.364531 1.974125 0.000000 10 1 0 1.748714 -0.262609 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9898124 6.2180548 4.6842398 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 70.8649674020 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diene Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 0.000000 0.000000 -0.021080 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) = 0.541915271669E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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 0.004935228 0.019014825 0.000000000 2 1 -0.004032971 -0.006408220 0.000000000 3 1 -0.003380071 -0.005601512 0.000000000 4 6 0.016461625 -0.014919209 0.000000000 5 1 0.000276579 0.008025289 0.000000000 6 6 0.010343425 -0.061214365 0.000000000 7 6 -0.031425342 0.064818003 0.000000000 8 1 0.004000516 -0.005250296 0.000000000 9 1 -0.000297946 0.008625166 0.000000000 10 1 0.003118959 -0.007089681 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.064818003 RMS 0.018497978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057592412 RMS 0.011722062 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 0.15477 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16096 0.20805 0.22009 Eigenvalues --- 0.28343 0.35224 0.37203 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.45168 0.54303 RFO step: Lambda=-5.53448439D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.33449. Iteration 1 RMS(Cart)= 0.09949010 RMS(Int)= 0.00351014 Iteration 2 RMS(Cart)= 0.00399523 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.23D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02899 0.00385 0.00233 0.00840 0.01073 2.03972 R2 2.02779 0.00326 0.00194 0.00719 0.00912 2.03691 R3 2.54366 -0.00466 -0.00579 -0.00024 -0.00603 2.53763 R4 2.02990 0.00699 0.00264 0.01878 0.02142 2.05132 R5 2.81120 -0.01426 -0.03311 0.01765 -0.01546 2.79574 R6 2.63302 -0.05759 -0.09271 -0.03156 -0.12427 2.50876 R7 2.01800 0.00730 -0.00134 0.02871 0.02737 2.04537 R8 2.01575 0.00396 -0.00209 0.01862 0.01653 2.03228 R9 2.01684 0.00462 -0.00173 0.02012 0.01839 2.03523 A1 2.06822 -0.00824 -0.00809 -0.03847 -0.04656 2.02165 A2 2.11315 0.00498 0.00495 0.02305 0.02800 2.14115 A3 2.10182 0.00326 0.00315 0.01542 0.01856 2.12038 A4 2.10779 -0.00280 0.00316 -0.02115 -0.01800 2.08980 A5 2.11618 0.01364 0.00795 0.05781 0.06575 2.18193 A6 2.05922 -0.01084 -0.01111 -0.03665 -0.04776 2.01146 A7 2.10353 0.01363 0.00372 0.06988 0.07359 2.17712 A8 2.09188 -0.01146 -0.00217 -0.07131 -0.07347 2.01840 A9 2.08778 -0.00216 -0.00155 0.00143 -0.00012 2.08766 A10 2.08866 0.00291 -0.00125 0.02777 0.02652 2.11518 A11 2.09859 0.00482 0.00008 0.03850 0.03858 2.13717 A12 2.09593 -0.00773 0.00118 -0.06628 -0.06510 2.03083 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 0.057592 0.000450 NO RMS Force 0.011722 0.000300 NO Maximum Displacement 0.307997 0.001800 NO RMS Displacement 0.098662 0.001200 NO Predicted change in Energy=-8.001378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354147 -1.435929 0.000000 2 1 0 -0.960997 -2.441156 0.000000 3 1 0 -2.428755 -1.351897 0.000000 4 6 0 -0.565587 -0.348990 0.000000 5 1 0 -1.012346 0.640325 0.000000 6 6 0 0.913653 -0.373385 0.000000 7 6 0 1.652082 -1.476645 0.000000 8 1 0 2.726409 -1.427786 0.000000 9 1 0 1.398137 0.594494 0.000000 10 1 0 1.218252 -2.462402 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079374 0.000000 3 H 1.077889 1.827785 0.000000 4 C 1.342856 2.129204 2.115943 0.000000 5 H 2.104200 3.081909 2.444415 1.085513 0.000000 6 C 2.504379 2.791056 3.482697 1.479441 2.176484 7 C 3.006505 2.785403 4.082744 2.487903 3.403049 8 H 4.080564 3.824119 5.155723 3.464252 4.272631 9 H 3.420187 3.844566 4.293430 2.178618 2.410919 10 H 2.769636 2.179353 3.812333 2.765608 3.821319 6 7 8 9 10 6 C 0.000000 7 C 1.327577 0.000000 8 H 2.097104 1.075437 0.000000 9 H 1.082365 2.086649 2.419488 0.000000 10 H 2.111106 1.076998 1.828925 3.062183 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 1.340665 -0.860798 0.000000 2 1 0 1.870620 0.079519 0.000000 3 1 0 1.955254 -1.746306 0.000000 4 6 0 0.000000 -0.937481 0.000000 5 1 0 -0.483723 -1.909259 0.000000 6 6 0 -0.916708 0.223722 0.000000 7 6 0 -0.529206 1.493486 0.000000 8 1 0 -1.246551 2.294724 0.000000 9 1 0 -1.972828 -0.013185 0.000000 10 1 0 0.508724 1.780935 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7609359 5.8706311 4.5765161 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 70.7713494736 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diene Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.771407 0.000000 0.000000 -0.636342 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=6.03D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.477666405170E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-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 0.008460751 0.009810681 0.000000000 2 1 -0.002385089 -0.001085697 0.000000000 3 1 -0.001102072 -0.002844806 0.000000000 4 6 0.003126300 -0.009026586 0.000000000 5 1 0.000234308 0.004156615 0.000000000 6 6 -0.016515207 0.005267311 0.000000000 7 6 0.002413734 -0.005344980 0.000000000 8 1 0.003364585 -0.004191176 0.000000000 9 1 -0.000248634 0.006971501 0.000000000 10 1 0.002651324 -0.003712862 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016515207 RMS 0.004918843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015699134 RMS 0.004059643 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= -6.42D-03 DEPred=-8.00D-03 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 8.4853D-01 6.3785D-01 Trust test= 8.03D-01 RLast= 2.13D-01 DXMaxT set to 6.38D-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 0.13447 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16082 0.21428 0.22021 Eigenvalues --- 0.29749 0.35515 0.37199 0.37230 0.37230 Eigenvalues --- 0.37230 0.37270 0.53795 0.72945 RFO step: Lambda=-1.57399156D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.01398. Iteration 1 RMS(Cart)= 0.02076681 RMS(Int)= 0.00021092 Iteration 2 RMS(Cart)= 0.00023558 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.53D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03972 0.00014 -0.00015 0.00178 0.00163 2.04135 R2 2.03691 0.00088 -0.00013 0.00342 0.00329 2.04021 R3 2.53763 -0.00768 0.00008 -0.01549 -0.01541 2.52222 R4 2.05132 0.00369 -0.00030 0.01162 0.01132 2.06264 R5 2.79574 -0.00832 0.00022 -0.03894 -0.03873 2.75701 R6 2.50876 0.01570 0.00174 0.01452 0.01626 2.52501 R7 2.04537 0.00612 -0.00038 0.01703 0.01665 2.06202 R8 2.03228 0.00317 -0.00023 0.00857 0.00834 2.04062 R9 2.03523 0.00233 -0.00026 0.00667 0.00641 2.04164 A1 2.02165 -0.00376 0.00065 -0.02835 -0.02770 1.99395 A2 2.14115 0.00157 -0.00039 0.01303 0.01264 2.15379 A3 2.12038 0.00219 -0.00026 0.01532 0.01506 2.13545 A4 2.08980 0.00201 0.00025 0.01183 0.01208 2.10187 A5 2.18193 -0.00006 -0.00092 0.00691 0.00600 2.18793 A6 2.01146 -0.00194 0.00067 -0.01874 -0.01807 1.99338 A7 2.17712 0.00111 -0.00103 0.01107 0.01005 2.18717 A8 2.01840 -0.00397 0.00103 -0.02828 -0.02726 1.99115 A9 2.08766 0.00286 0.00000 0.01721 0.01721 2.10487 A10 2.11518 0.00322 -0.00037 0.02029 0.01992 2.13510 A11 2.13717 0.00238 -0.00054 0.01670 0.01616 2.15333 A12 2.03083 -0.00560 0.00091 -0.03699 -0.03608 1.99476 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 0.015699 0.000450 NO RMS Force 0.004060 0.000300 NO Maximum Displacement 0.070803 0.001800 NO RMS Displacement 0.020841 0.001200 NO Predicted change in Energy=-7.908128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349979 -1.427480 0.000000 2 1 0 -0.975337 -2.440672 0.000000 3 1 0 -2.427043 -1.353066 0.000000 4 6 0 -0.559738 -0.351866 0.000000 5 1 0 -0.990905 0.650868 0.000000 6 6 0 0.899010 -0.375932 0.000000 7 6 0 1.653334 -1.478824 0.000000 8 1 0 2.732500 -1.440423 0.000000 9 1 0 1.360670 0.612770 0.000000 10 1 0 1.244189 -2.478746 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080238 0.000000 3 H 1.079631 1.813929 0.000000 4 C 1.334701 2.129749 2.118780 0.000000 5 H 2.109138 3.091579 2.465409 1.091503 0.000000 6 C 2.482681 2.788606 3.466615 1.458947 2.150836 7 C 3.003752 2.799117 4.082314 2.483490 3.395230 8 H 4.082499 3.840384 5.160282 3.467533 4.270508 9 H 3.392674 3.844533 4.267468 2.149067 2.351883 10 H 2.799084 2.219852 3.839935 2.788866 3.845794 6 7 8 9 10 6 C 0.000000 7 C 1.336179 0.000000 8 H 2.120100 1.079849 0.000000 9 H 1.091174 2.111970 2.469315 0.000000 10 H 2.130956 1.080390 1.814713 3.093709 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 1.332828 -0.859929 0.000000 2 1 0 1.878938 0.072101 0.000000 3 1 0 1.958048 -1.740102 0.000000 4 6 0 0.000000 -0.930609 0.000000 5 1 0 -0.502189 -1.899725 0.000000 6 6 0 -0.906115 0.212843 0.000000 7 6 0 -0.531318 1.495380 0.000000 8 1 0 -1.245122 2.305663 0.000000 9 1 0 -1.963431 -0.056866 0.000000 10 1 0 0.501385 1.812817 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7646814 5.9042897 4.5971288 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 70.8044150211 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diene Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000624 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) = 0.470595446511E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-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 -0.000685736 -0.000044917 0.000000000 2 1 -0.001030404 -0.000579939 0.000000000 3 1 -0.000584348 -0.001407306 0.000000000 4 6 -0.004709093 0.000288425 0.000000000 5 1 -0.001325728 0.001752279 0.000000000 6 6 0.005487675 -0.001403582 0.000000000 7 6 -0.000277558 0.001655133 0.000000000 8 1 0.000331876 -0.001407567 0.000000000 9 1 0.001734269 0.001590780 0.000000000 10 1 0.001059048 -0.000443306 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005487675 RMS 0.001582487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008334317 RMS 0.001749832 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= -7.07D-04 DEPred=-7.91D-04 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 8.54D-02 DXNew= 1.0727D+00 2.5619D-01 Trust test= 8.94D-01 RLast= 8.54D-02 DXMaxT set to 6.38D-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 0.10238 0.16000 0.16000 Eigenvalues --- 0.16014 0.16044 0.16511 0.21781 0.22030 Eigenvalues --- 0.34053 0.37052 0.37223 0.37230 0.37230 Eigenvalues --- 0.37240 0.40760 0.59597 0.68432 RFO step: Lambda=-2.52165438D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.09593. Iteration 1 RMS(Cart)= 0.01033987 RMS(Int)= 0.00002135 Iteration 2 RMS(Cart)= 0.00002140 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.52D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04135 0.00019 -0.00016 0.00100 0.00084 2.04219 R2 2.04021 0.00049 -0.00032 0.00212 0.00181 2.04201 R3 2.52222 0.00300 0.00148 0.00055 0.00203 2.52425 R4 2.06264 0.00213 -0.00109 0.00813 0.00705 2.06969 R5 2.75701 0.00833 0.00372 0.01340 0.01711 2.77412 R6 2.52501 0.00079 -0.00156 -0.00031 -0.00187 2.52314 R7 2.06202 0.00218 -0.00160 0.00924 0.00764 2.06966 R8 2.04062 0.00028 -0.00080 0.00255 0.00175 2.04237 R9 2.04164 0.00001 -0.00061 0.00141 0.00080 2.04244 A1 1.99395 -0.00178 0.00266 -0.01748 -0.01483 1.97912 A2 2.15379 0.00061 -0.00121 0.00690 0.00569 2.15948 A3 2.13545 0.00117 -0.00144 0.01059 0.00914 2.14459 A4 2.10187 -0.00072 -0.00116 -0.00021 -0.00137 2.10050 A5 2.18793 0.00036 -0.00058 0.00322 0.00265 2.19058 A6 1.99338 0.00036 0.00173 -0.00301 -0.00128 1.99210 A7 2.18717 0.00038 -0.00096 0.00394 0.00297 2.19014 A8 1.99115 0.00074 0.00261 -0.00234 0.00027 1.99142 A9 2.10487 -0.00111 -0.00165 -0.00160 -0.00325 2.10162 A10 2.13510 0.00115 -0.00191 0.01129 0.00938 2.14448 A11 2.15333 0.00060 -0.00155 0.00727 0.00572 2.15904 A12 1.99476 -0.00175 0.00346 -0.01856 -0.01510 1.97966 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 0.008334 0.000450 NO RMS Force 0.001750 0.000300 NO Maximum Displacement 0.031161 0.001800 NO RMS Displacement 0.010339 0.001200 NO Predicted change in Energy=-1.339089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358003 -1.425852 0.000000 2 1 0 -0.991826 -2.442606 0.000000 3 1 0 -2.436471 -1.358204 0.000000 4 6 0 -0.564109 -0.351595 0.000000 5 1 0 -0.995302 0.655185 0.000000 6 6 0 0.903690 -0.376040 0.000000 7 6 0 1.660557 -1.475986 0.000000 8 1 0 2.740876 -1.444643 0.000000 9 1 0 1.367487 0.616126 0.000000 10 1 0 1.259802 -2.479756 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080683 0.000000 3 H 1.080587 1.806357 0.000000 4 C 1.335775 2.134308 2.125794 0.000000 5 H 2.112408 3.097793 2.476026 1.095232 0.000000 6 C 2.493464 2.804225 3.481569 1.468003 2.160926 7 C 3.018976 2.823028 4.098720 2.492668 3.405213 8 H 4.098923 3.863806 5.178069 3.481046 4.285826 9 H 3.405579 3.862926 4.285799 2.160451 2.363113 10 H 2.821988 2.251934 3.862681 2.802805 3.861780 6 7 8 9 10 6 C 0.000000 7 C 1.335188 0.000000 8 H 2.125362 1.080774 0.000000 9 H 1.095217 2.112539 2.476482 0.000000 10 H 2.133643 1.080813 1.806942 3.097753 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 1.334310 -0.871059 0.000000 2 1 0 1.891624 0.054833 0.000000 3 1 0 1.962731 -1.750124 0.000000 4 6 0 0.000000 -0.933614 0.000000 5 1 0 -0.508532 -1.903628 0.000000 6 6 0 -0.907726 0.220105 0.000000 7 6 0 -0.532554 1.501500 0.000000 8 1 0 -1.238912 2.319505 0.000000 9 1 0 -1.969970 -0.046614 0.000000 10 1 0 0.498887 1.824435 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7745366 5.8427988 4.5602400 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 70.6820027163 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diene Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001613 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=4.64D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469218159132E-01 A.U. after 10 cycles NFock= 9 Conv=0.19D-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 0.000706019 0.000714884 0.000000000 2 1 -0.000214092 -0.000012231 0.000000000 3 1 0.000121237 -0.000298499 0.000000000 4 6 -0.000579930 -0.000132674 0.000000000 5 1 -0.000081246 -0.000254470 0.000000000 6 6 -0.000008813 0.000458668 0.000000000 7 6 -0.000177961 0.000152183 0.000000000 8 1 -0.000200123 -0.000348355 0.000000000 9 1 0.000145177 -0.000266148 0.000000000 10 1 0.000289732 -0.000013357 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714884 RMS 0.000270019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689452 RMS 0.000273198 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= -1.38D-04 DEPred=-1.34D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-02 DXNew= 1.0727D+00 1.0087D-01 Trust test= 1.03D+00 RLast= 3.36D-02 DXMaxT set to 6.38D-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 0.09301 0.15995 0.16000 Eigenvalues --- 0.16003 0.16030 0.16274 0.21913 0.22159 Eigenvalues --- 0.34552 0.37064 0.37212 0.37230 0.37230 Eigenvalues --- 0.37243 0.40300 0.62808 0.67828 RFO step: Lambda=-1.09282715D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.03489. Iteration 1 RMS(Cart)= 0.00398639 RMS(Int)= 0.00000662 Iteration 2 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.32D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04219 -0.00006 0.00003 -0.00014 -0.00011 2.04209 R2 2.04201 -0.00014 0.00006 -0.00035 -0.00028 2.04173 R3 2.52425 -0.00069 0.00007 -0.00137 -0.00130 2.52295 R4 2.06969 -0.00020 0.00025 -0.00043 -0.00018 2.06951 R5 2.77412 0.00005 0.00060 0.00005 0.00065 2.77477 R6 2.52314 0.00012 -0.00007 0.00007 0.00000 2.52314 R7 2.06966 -0.00018 0.00027 -0.00033 -0.00006 2.06960 R8 2.04237 -0.00021 0.00006 -0.00051 -0.00045 2.04192 R9 2.04244 -0.00010 0.00003 -0.00020 -0.00017 2.04227 A1 1.97912 -0.00034 -0.00052 -0.00259 -0.00311 1.97602 A2 2.15948 0.00008 0.00020 0.00073 0.00093 2.16041 A3 2.14459 0.00026 0.00032 0.00185 0.00217 2.14676 A4 2.10050 0.00015 -0.00005 0.00044 0.00039 2.10089 A5 2.19058 -0.00066 0.00009 -0.00290 -0.00281 2.18777 A6 1.99210 0.00051 -0.00004 0.00247 0.00242 1.99452 A7 2.19014 -0.00058 0.00010 -0.00252 -0.00242 2.18772 A8 1.99142 0.00054 0.00001 0.00274 0.00275 1.99417 A9 2.10162 0.00004 -0.00011 -0.00022 -0.00033 2.10129 A10 2.14448 0.00028 0.00033 0.00201 0.00234 2.14682 A11 2.15904 0.00014 0.00020 0.00110 0.00130 2.16034 A12 1.97966 -0.00042 -0.00053 -0.00311 -0.00364 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 0.000689 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.009161 0.001800 NO RMS Displacement 0.003988 0.001200 NO Predicted change in Energy=-5.603629D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.355077 -1.425247 0.000000 2 1 0 -0.987048 -2.441271 0.000000 3 1 0 -2.433717 -1.362943 0.000000 4 6 0 -0.564572 -0.349347 0.000000 5 1 0 -0.998129 0.656315 0.000000 6 6 0 0.903571 -0.373851 0.000000 7 6 0 1.657738 -1.475652 0.000000 8 1 0 2.737959 -1.449491 0.000000 9 1 0 1.370117 0.616991 0.000000 10 1 0 1.255859 -2.478876 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080626 0.000000 3 H 1.080438 1.804340 0.000000 4 C 1.335088 2.134159 2.126283 0.000000 5 H 2.111945 3.097606 2.477563 1.095137 0.000000 6 C 2.491370 2.801547 3.480774 1.468347 2.162799 7 C 3.013236 2.815548 4.093006 2.491430 3.405717 8 H 4.093108 3.854777 5.172400 3.480953 4.288679 9 H 3.405498 3.861242 4.288274 2.162598 2.368572 10 H 2.815515 2.243222 3.854643 2.801583 3.861332 6 7 8 9 10 6 C 0.000000 7 C 1.335191 0.000000 8 H 2.126495 1.080538 0.000000 9 H 1.095186 2.112316 2.478172 0.000000 10 H 2.134300 1.080724 1.804509 3.097974 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 1.333387 -0.867394 0.000000 2 1 0 1.888166 0.059952 0.000000 3 1 0 1.966816 -1.742673 0.000000 4 6 0 0.000000 -0.934766 0.000000 5 1 0 -0.505335 -1.906343 0.000000 6 6 0 -0.908892 0.218473 0.000000 7 6 0 -0.531682 1.499272 0.000000 8 1 0 -1.234668 2.319866 0.000000 9 1 0 -1.971617 -0.046195 0.000000 10 1 0 0.499767 1.821881 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7263223 5.8589176 4.5677156 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 70.6966760740 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diene Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000425 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=2.01D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469150430962E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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 -0.000064140 -0.000095623 0.000000000 2 1 -0.000064375 -0.000078781 0.000000000 3 1 0.000024507 -0.000096209 0.000000000 4 6 0.000093891 0.000466013 0.000000000 5 1 0.000075640 -0.000213630 0.000000000 6 6 -0.000017124 0.000395606 0.000000000 7 6 0.000013997 0.000000760 0.000000000 8 1 -0.000090331 -0.000088558 0.000000000 9 1 -0.000053383 -0.000262681 0.000000000 10 1 0.000081317 -0.000026898 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466013 RMS 0.000136990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279661 RMS 0.000101750 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= -6.77D-06 DEPred=-5.60D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.09D-03 DXNew= 1.0727D+00 2.4282D-02 Trust test= 1.21D+00 RLast= 8.09D-03 DXMaxT set to 6.38D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01526 Eigenvalues --- 0.02681 0.02681 0.08419 0.14356 0.16000 Eigenvalues --- 0.16003 0.16014 0.16141 0.19396 0.22017 Eigenvalues --- 0.34312 0.37077 0.37196 0.37230 0.37233 Eigenvalues --- 0.37437 0.43620 0.66223 0.69112 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-7.17494805D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25992 -0.25992 Iteration 1 RMS(Cart)= 0.00149541 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.20D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04209 0.00005 -0.00003 0.00020 0.00017 2.04225 R2 2.04173 -0.00003 -0.00007 -0.00004 -0.00012 2.04162 R3 2.52295 0.00028 -0.00034 0.00091 0.00057 2.52352 R4 2.06951 -0.00023 -0.00005 -0.00068 -0.00073 2.06878 R5 2.77477 -0.00007 0.00017 -0.00023 -0.00006 2.77471 R6 2.52314 0.00010 0.00000 0.00031 0.00031 2.52345 R7 2.06960 -0.00026 -0.00002 -0.00082 -0.00084 2.06877 R8 2.04192 -0.00009 -0.00012 -0.00023 -0.00035 2.04157 R9 2.04227 -0.00001 -0.00004 0.00000 -0.00004 2.04223 A1 1.97602 -0.00012 -0.00081 -0.00056 -0.00137 1.97465 A2 2.16041 0.00005 0.00024 0.00032 0.00056 2.16097 A3 2.14676 0.00007 0.00056 0.00025 0.00081 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 2.18772 -0.00015 -0.00063 -0.00042 -0.00105 2.18667 A8 1.99417 0.00014 0.00071 0.00051 0.00123 1.99540 A9 2.10129 0.00001 -0.00009 -0.00009 -0.00018 2.10111 A10 2.14682 0.00006 0.00061 0.00012 0.00072 2.14754 A11 2.16034 0.00006 0.00034 0.00025 0.00059 2.16093 A12 1.97602 -0.00012 -0.00095 -0.00037 -0.00131 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 0.000280 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.003781 0.001800 NO RMS Displacement 0.001496 0.001200 NO Predicted change in Energy=-8.395519D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354088 -1.425205 0.000000 2 1 0 -0.985501 -2.441122 0.000000 3 1 0 -2.432783 -1.364944 0.000000 4 6 0 -0.564566 -0.348210 0.000000 5 1 0 -0.998719 0.656775 0.000000 6 6 0 0.903546 -0.372715 0.000000 7 6 0 1.656647 -1.475442 0.000000 8 1 0 2.736728 -1.451201 0.000000 9 1 0 1.371121 0.617152 0.000000 10 1 0 1.254316 -2.478460 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080714 0.000000 3 H 1.080376 1.803547 0.000000 4 C 1.335389 2.134823 2.126966 0.000000 5 H 2.112091 3.097925 2.478686 1.094753 0.000000 6 C 2.490912 2.801215 3.480747 1.468316 2.162975 7 C 3.011154 2.813092 4.090922 2.490871 3.405483 8 H 4.090899 3.851615 5.170230 3.480679 4.289187 9 H 3.405582 3.860921 4.289334 2.163055 2.370172 10 H 2.813026 2.240128 3.851573 2.801124 3.860811 6 7 8 9 10 6 C 0.000000 7 C 1.335353 0.000000 8 H 2.126897 1.080353 0.000000 9 H 1.094744 2.111983 2.478501 0.000000 10 H 2.134760 1.080702 1.803554 3.097815 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 1.333572 -0.865557 0.000000 2 1 0 1.887349 0.062492 0.000000 3 1 0 1.969153 -1.739199 0.000000 4 6 0 0.000000 -0.935198 0.000000 5 1 0 -0.503838 -1.907118 0.000000 6 6 0 -0.909576 0.217461 0.000000 7 6 0 -0.531759 1.498251 0.000000 8 1 0 -1.233670 2.319520 0.000000 9 1 0 -1.972035 -0.046443 0.000000 10 1 0 0.499620 1.821009 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6996371 5.8650573 4.5701469 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 70.7005508648 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diene Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000312 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=7.45D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142345939E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-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 0.000055785 0.000110659 0.000000000 2 1 0.000004041 -0.000000425 0.000000000 3 1 0.000016322 0.000008968 0.000000000 4 6 -0.000093770 -0.000029095 0.000000000 5 1 0.000024572 -0.000081946 0.000000000 6 6 0.000070686 -0.000005406 0.000000000 7 6 -0.000035204 0.000072819 0.000000000 8 1 -0.000001541 0.000003786 0.000000000 9 1 -0.000038987 -0.000068208 0.000000000 10 1 -0.000001903 -0.000011150 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110659 RMS 0.000041054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141158 RMS 0.000035304 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= -8.09D-07 DEPred=-8.40D-07 R= 9.63D-01 Trust test= 9.63D-01 RLast= 3.43D-03 DXMaxT set to 6.38D-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 0.08318 0.14517 0.16000 Eigenvalues --- 0.16002 0.16066 0.16158 0.19728 0.22015 Eigenvalues --- 0.32897 0.37166 0.37229 0.37231 0.37330 Eigenvalues --- 0.37547 0.42338 0.66156 0.70746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.72145814D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92258 0.10873 -0.03131 Iteration 1 RMS(Cart)= 0.00012889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.62D-11 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 -0.00008 -0.00011 -0.00020 2.52332 R4 2.06878 -0.00008 0.00005 -0.00028 -0.00023 2.06855 R5 2.77471 -0.00001 0.00002 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 2.04157 0.00000 0.00001 -0.00002 -0.00001 2.04156 R9 2.04223 0.00001 0.00000 0.00003 0.00003 2.04226 A1 1.97465 0.00001 0.00001 0.00003 0.00003 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 -0.00010 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 2.18667 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 -0.00002 -0.00001 2.10110 A10 2.14754 -0.00001 0.00002 -0.00004 -0.00002 2.14752 A11 2.16093 0.00001 0.00000 0.00005 0.00005 2.16098 A12 1.97471 0.00000 -0.00001 -0.00002 -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 0.000141 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-4.151025D-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(6,9) 1.0947 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.0804 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1389 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8143 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0468 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3913 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2881 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3206 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.2872 -DE/DX = 0.0 ! ! A8 A(4,6,9) 114.328 -DE/DX = 0.0 ! ! A9 A(7,6,9) 120.3848 -DE/DX = 0.0 ! ! A10 A(6,7,8) 123.0452 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.8123 -DE/DX = 0.0 ! ! A12 A(8,7,10) 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(1,4,6,9) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 0.0 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D12 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354088 -1.425205 0.000000 2 1 0 -0.985501 -2.441122 0.000000 3 1 0 -2.432783 -1.364944 0.000000 4 6 0 -0.564566 -0.348210 0.000000 5 1 0 -0.998719 0.656775 0.000000 6 6 0 0.903546 -0.372715 0.000000 7 6 0 1.656647 -1.475442 0.000000 8 1 0 2.736728 -1.451201 0.000000 9 1 0 1.371121 0.617152 0.000000 10 1 0 1.254316 -2.478460 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080714 0.000000 3 H 1.080376 1.803547 0.000000 4 C 1.335389 2.134823 2.126966 0.000000 5 H 2.112091 3.097925 2.478686 1.094753 0.000000 6 C 2.490912 2.801215 3.480747 1.468316 2.162975 7 C 3.011154 2.813092 4.090922 2.490871 3.405483 8 H 4.090899 3.851615 5.170230 3.480679 4.289187 9 H 3.405582 3.860921 4.289334 2.163055 2.370172 10 H 2.813026 2.240128 3.851573 2.801124 3.860811 6 7 8 9 10 6 C 0.000000 7 C 1.335353 0.000000 8 H 2.126897 1.080353 0.000000 9 H 1.094744 2.111983 2.478501 0.000000 10 H 2.134760 1.080702 1.803554 3.097815 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 1.333572 -0.865557 0.000000 2 1 0 1.887349 0.062492 0.000000 3 1 0 1.969153 -1.739199 0.000000 4 6 0 0.000000 -0.935198 0.000000 5 1 0 -0.503838 -1.907118 0.000000 6 6 0 -0.909576 0.217461 0.000000 7 6 0 -0.531759 1.498251 0.000000 8 1 0 -1.233670 2.319520 0.000000 9 1 0 -1.972035 -0.046443 0.000000 10 1 0 0.499620 1.821009 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6996371 5.8650573 4.5701469 ********************************************************************** 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 -- 0.24473 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 0.851740 0.000000 0.000000 9 H 0.000000 0.000000 0.862324 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 0.148260 9 H 0.137676 10 H 0.151517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023958 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= 7.070055086483D+01 E-N=-1.145167549329D+02 KE=-1.311490418005D+01 Symmetry A' KE=-1.164024347163D+01 Symmetry A" KE=-1.474660708424D+00 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C4H6|SL7514|28-Feb-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.3540880185,-1.4252051245,0.|H,-0.9855012577,-2.441 122125,0.|H,-2.4327825188,-1.3649437159,0.|C,-0.564565565,-0.348209603 7,0.|H,-0.9987191468,0.6567750101,0.|C,0.9035456386,-0.3727151498,0.|C ,1.656647113,-1.4754416038,0.|H,2.7367279952,-1.4512009492,0.|H,1.3711 211531,0.6171520685,0.|H,1.2543155069,-2.4784602267,0.||Version=EM64W- G09RevD.01|State=1-A'|HF=0.0469142|RMSD=5.618e-009|RMSF=4.105e-005|Dip ole=0.0004785,0.0286127,0.|PG=CS [SG(C4H6)]||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 28 16:34:39 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diene Optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3540880185,-1.4252051245,0. H,0,-0.9855012577,-2.441122125,0. H,0,-2.4327825188,-1.3649437159,0. C,0,-0.564565565,-0.3482096037,0. H,0,-0.9987191468,0.6567750101,0. C,0,0.9035456386,-0.3727151498,0. C,0,1.656647113,-1.4754416038,0. H,0,2.7367279952,-1.4512009492,0. H,0,1.3711211531,0.6171520685,0. H,0,1.2543155069,-2.4784602267,0. 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(6,9) 1.0947 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0804 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1389 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.8143 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.0468 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.3913 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2881 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3206 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 125.2872 calculate D2E/DX2 analytically ! ! A8 A(4,6,9) 114.328 calculate D2E/DX2 analytically ! ! A9 A(7,6,9) 120.3848 calculate D2E/DX2 analytically ! ! A10 A(6,7,8) 123.0452 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.8123 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 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(1,4,6,9) 180.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,9) 0.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(9,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(9,6,7,10) 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 -1.354088 -1.425205 0.000000 2 1 0 -0.985501 -2.441122 0.000000 3 1 0 -2.432783 -1.364944 0.000000 4 6 0 -0.564566 -0.348210 0.000000 5 1 0 -0.998719 0.656775 0.000000 6 6 0 0.903546 -0.372715 0.000000 7 6 0 1.656647 -1.475442 0.000000 8 1 0 2.736728 -1.451201 0.000000 9 1 0 1.371121 0.617152 0.000000 10 1 0 1.254316 -2.478460 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080714 0.000000 3 H 1.080376 1.803547 0.000000 4 C 1.335389 2.134823 2.126966 0.000000 5 H 2.112091 3.097925 2.478686 1.094753 0.000000 6 C 2.490912 2.801215 3.480747 1.468316 2.162975 7 C 3.011154 2.813092 4.090922 2.490871 3.405483 8 H 4.090899 3.851615 5.170230 3.480679 4.289187 9 H 3.405582 3.860921 4.289334 2.163055 2.370172 10 H 2.813026 2.240128 3.851573 2.801124 3.860811 6 7 8 9 10 6 C 0.000000 7 C 1.335353 0.000000 8 H 2.126897 1.080353 0.000000 9 H 1.094744 2.111983 2.478501 0.000000 10 H 2.134760 1.080702 1.803554 3.097815 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 1.333572 -0.865557 0.000000 2 1 0 1.887349 0.062492 0.000000 3 1 0 1.969153 -1.739199 0.000000 4 6 0 0.000000 -0.935198 0.000000 5 1 0 -0.503838 -1.907118 0.000000 6 6 0 -0.909576 0.217461 0.000000 7 6 0 -0.531759 1.498251 0.000000 8 1 0 -1.233670 2.319520 0.000000 9 1 0 -1.972035 -0.046443 0.000000 10 1 0 0.499620 1.821009 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6996371 5.8650573 4.5701469 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 70.7005508648 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diene Optimisation.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) = 0.469142345941E-01 A.U. after 2 cycles NFock= 1 Conv=0.32D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 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 -- 0.24473 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 0.851740 0.000000 0.000000 9 H 0.000000 0.000000 0.862324 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 0.148260 9 H 0.137676 10 H 0.151517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023958 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 0.198340 9 H 0.148782 10 H 0.158479 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= 7.070055086483D+01 E-N=-1.145167549348D+02 KE=-1.311490417923D+01 Symmetry A' KE=-1.164024347091D+01 Symmetry A" KE=-1.474660708318D+00 Exact polarizability: 44.252 -6.681 47.443 0.000 0.000 6.698 Approx polarizability: 31.806 -0.120 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 --- -81.4113 -0.0209 -0.0072 -0.0015 4.7192 7.5819 Low frequencies --- 14.5977 283.5246 479.4160 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5960093 1.6209404 6.0201568 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 -- -81.4098 283.5246 479.4160 Red. masses -- 1.5048 2.5506 1.1348 Frc consts -- 0.0059 0.1208 0.1537 IR Inten -- 0.0000 0.5849 7.9253 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 0.11 0.42 0.04 0.00 0.00 0.00 0.54 9 1 0.00 0.00 0.50 -0.09 0.07 0.00 0.00 0.00 0.22 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 -- 559.2651 680.7191 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 0.33 0.16 0.00 0.00 0.00 0.56 0.36 0.43 0.00 9 1 -0.18 -0.09 0.00 0.00 0.00 -0.12 -0.02 -0.06 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 -- 937.8772 985.7763 1041.9912 Red. masses -- 1.1600 1.4435 1.3555 Frc consts -- 0.6012 0.8265 0.8671 IR Inten -- 40.5562 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 0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 9 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 -0.02 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 -- 1043.9380 1048.9297 1132.9412 Red. masses -- 1.5816 1.3259 1.7294 Frc consts -- 1.0156 0.8595 1.3078 IR Inten -- 28.3817 157.4615 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 0.33 0.38 0.00 0.00 0.00 -0.47 -0.04 0.02 0.00 9 1 0.14 -0.19 0.00 0.00 0.00 -0.05 -0.26 0.53 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 -- 1268.7240 1299.5982 1330.9257 Red. masses -- 1.1186 1.2640 1.1004 Frc consts -- 1.0609 1.2579 1.1484 IR Inten -- 0.5120 0.0127 10.2100 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 -0.08 -0.07 0.00 -0.09 -0.07 0.00 -0.39 -0.30 0.00 9 1 -0.14 0.63 0.00 -0.09 0.59 0.00 0.06 -0.19 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 -- 1351.6117 1774.3588 1777.9217 Red. masses -- 1.2912 9.0341 8.1735 Frc consts -- 1.3898 16.7578 15.2223 IR Inten -- 31.9700 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 -0.42 -0.32 0.00 0.11 -0.15 0.00 0.17 -0.13 0.00 9 1 0.01 -0.14 0.00 0.15 0.17 0.00 0.22 -0.19 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 -- 2719.5977 2722.2666 2744.4487 Red. masses -- 1.0795 1.0847 1.0823 Frc consts -- 4.7042 4.7359 4.8030 IR Inten -- 31.0401 1.0439 48.9225 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 -0.23 0.31 0.00 -0.26 0.35 0.00 -0.18 0.24 0.00 9 1 0.38 0.10 0.00 0.31 0.08 0.00 -0.56 -0.15 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 -- 2753.8767 2782.6941 2789.2538 Red. masses -- 1.0851 1.0552 1.0544 Frc consts -- 4.8485 4.8141 4.8330 IR Inten -- 134.5262 141.9268 73.8836 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 0.14 -0.18 0.00 0.33 -0.38 0.00 0.33 -0.39 0.00 9 1 0.61 0.16 0.00 -0.04 -0.01 0.00 -0.02 -0.01 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 -- 87.18709 307.71076 394.89785 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) 0.99342 0.28148 0.21933 Rotational constants (GHZ): 20.69964 5.86506 4.57015 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 0.868424D-24 -24.061268 -55.403117 Total V=0 0.101645D+13 12.007085 27.647334 Vib (Bot) 0.150915D-35 -35.821266 -82.481514 Vib (Bot) 1 0.676846D+00 -0.169510 -0.390311 Vib (Bot) 2 0.349030D+00 -0.457138 -1.052599 Vib (Bot) 3 0.278104D+00 -0.555793 -1.279761 Vib (V=0) 0.176639D+01 0.247087 0.568938 Vib (V=0) 1 0.134150D+01 0.127590 0.293788 Vib (V=0) 2 0.110977D+01 0.045234 0.104154 Vib (V=0) 3 0.107214D+01 0.030251 0.069655 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368457D+05 4.566386 10.514493 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055785 0.000110660 0.000000000 2 1 0.000004041 -0.000000425 0.000000000 3 1 0.000016322 0.000008968 0.000000000 4 6 -0.000093770 -0.000029096 0.000000000 5 1 0.000024572 -0.000081946 0.000000000 6 6 0.000070686 -0.000005406 0.000000000 7 6 -0.000035204 0.000072819 0.000000000 8 1 -0.000001541 0.000003786 0.000000000 9 1 -0.000038987 -0.000068208 0.000000000 10 1 -0.000001903 -0.000011150 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110660 RMS 0.000041054 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000141158 RMS 0.000035304 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= 30.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016599 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.07D-12 for atom 5. 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 -0.00008 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 2.04157 0.00000 0.00000 0.00001 0.00001 2.04158 R9 2.04223 0.00001 0.00000 0.00005 0.00005 2.04228 A1 1.97465 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 2.18667 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 2.14754 -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 0.000141 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000433 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-4.372184D-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(6,9) 1.0947 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.0804 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1389 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8143 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0468 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3913 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2881 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3206 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.2872 -DE/DX = 0.0 ! ! A8 A(4,6,9) 114.328 -DE/DX = 0.0 ! ! A9 A(7,6,9) 120.3848 -DE/DX = 0.0 ! ! A10 A(6,7,8) 123.0452 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.8123 -DE/DX = 0.0 ! ! A12 A(8,7,10) 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(1,4,6,9) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 0.0 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D12 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|C4H6|SL7514|28-Feb-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.3540880185,-1.4252051245,0.|H,-0.9855012577,- 2.441122125,0.|H,-2.4327825188,-1.3649437159,0.|C,-0.564565565,-0.3482 096037,0.|H,-0.9987191468,0.6567750101,0.|C,0.9035456386,-0.3727151498 ,0.|C,1.656647113,-1.4754416038,0.|H,2.7367279952,-1.4512009492,0.|H,1 .3711211531,0.6171520685,0.|H,1.2543155069,-2.4784602267,0.||Version=E M64W-G09RevD.01|State=1-A'|HF=0.0469142|RMSD=3.230e-010|RMSF=4.105e-00 5|ZeroPoint=0.0784151|Thermal=0.0825314|Dipole=0.0004785,0.0286127,0.| DipoleDeriv=-0.4993407,0.0122717,0.,-0.056045,-0.3513749,0.,0.,0.,-0.4 019248,0.0671254,-0.0331171,0.,0.0851357,0.215408,0.,0.,0.,0.1929044,0 .3077189,0.0373703,0.,-0.0319977,0.1140852,0.,0.,0.,0.1732212,0.044485 8,-0.0524175,0.,-0.0806278,-0.1880772,0.,0.,0.,-0.1205528,0.0764087,-0 .0773748,0.,-0.0197643,0.2135715,0.,0.,0.,0.1563637,0.048632,0.0444869 ,0.,0.0727065,-0.1922463,0.,0.,0.,-0.1205758,-0.4977268,-0.0073874,0., 0.0609293,-0.3529851,0.,0.,0.,-0.4019273,0.307319,-0.0438159,0.,0.0255 436,0.1144794,0.,0.,0.,0.1732228,0.0798177,0.0818622,0.,0.0242434,0.21 01605,0.,0.,0.,0.1563687,0.0655607,0.0381242,0.,-0.0801266,0.2169689,0 .,0.,0.,0.1929071|Polar=52.7128341,-0.2277704,38.9818729,0.,0.,6.69809 88|HyperPolar=-0.0759179,-1.721479,0.2794639,13.235539,0.,0.,0.,-0.007 0347,-0.4431485,0.|PG=CS [SG(C4H6)]|NImag=1||0.57891301,0.20955763,0.7 0578288,0.,0.,0.12952502,-0.05838912,0.06316919,0.,0.06672405,0.061251 64,-0.20163307,0.,-0.06550955,0.25068554,0.,0.,-0.04332491,0.,0.,0.022 30972,-0.22460108,0.01158800,0.,-0.01363711,0.00818979,0.,0.27207106,0 .01475676,-0.03563358,0.,0.02140636,-0.00475663,0.,-0.00450824,0.04548 239,0.,0.,-0.04147139,0.,0.,0.00863083,0.,0.,0.02212994,-0.24790892,-0 .24419240,0.,0.00721547,-0.00126569,0.,-0.03328594,-0.02936042,0.,0.67 224780,-0.25603330,-0.42403965,0.,-0.01725899,-0.04179934,0.,-0.012805 20,-0.00308485,0.,0.19853115,0.72473817,0.,0.,-0.05753805,0.,0.,0.0069 1594,0.,0.,0.00609604,0.,0.,0.13822571,0.00633706,-0.01514547,0.,-0.00 105366,-0.00125087,0.,0.00049843,-0.00098296,0.,-0.06199670,0.06685418 ,0.,0.08885232,-0.00090607,-0.04457887,0.,-0.00133394,-0.00211630,0.,- 0.00079275,-0.00009608,0.,0.06656612,-0.18693713,0.,-0.07637301,0.2379 9360,0.,0.,0.00658457,0.,0.,0.00925309,0.,0.,-0.00367147,0.,0.,-0.0438 2541,0.,0.,0.02316921,-0.04744318,-0.02902613,0.,0.00020026,-0.0008958 8,0.,-0.00107714,-0.00108437,0.,-0.26017654,0.01676880,0.,-0.02849186, 0.01347771,0.,0.65910380,-0.02612067,0.00290162,0.,-0.00045879,-0.0003 8879,0.,-0.00152357,-0.00204057,0.,-0.01019696,-0.06335089,0.,0.026545 41,-0.00528373,0.,-0.19640059,0.73801493,0.,0.,0.00521445,0.,0.,-0.004 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,0.,-0.00065699,0.,0.,0.00933326,0.,0.,-0.00045134,0.,0.,0.00609814,0. ,0.,-0.04146851,0.,0.,0.02212509,-0.00300839,0.00049950,0.,0.00008742, 0.00012197,0.,-0.00033241,-0.00037980,0.,-0.02979783,-0.02572373,0.,-0 .00087665,-0.00042221,0.,-0.06660293,-0.07088674,0.,0.00681731,0.01342 623,0.,0.00055697,0.00096169,0.,0.09412486,0.00046590,0.00025199,0.,-0 .00003118,-0.00008252,0.,-0.00010208,0.00004964,0.,-0.01265370,-0.0039 7106,0.,0.00047766,0.00078400,0.,-0.07060301,-0.18233459,0.,-0.0008111 0,-0.04506892,0.,0.00077120,-0.00015504,0.,0.08119054,0.23272818,0.,0. ,0.00058168,0.,0.,0.00020714,0.,0.,-0.00045122,0.,0.,0.00786368,0.,0., 0.00028674,0.,0.,-0.04382462,0.,0.,0.00658750,0.,0.,-0.00367133,0.,0., 0.02316720,-0.00106606,0.00039673,0.,-0.00021388,-0.00023169,0.,0.0001 5471,-0.00014119,0.,0.00024441,0.00043812,0.,0.00008421,0.00002560,0., 0.00778029,0.01560231,0.,-0.06270469,-0.06781625,0.,-0.01461450,-0.021 07806,0.,-0.00096843,0.00129576,0.,0.07130403,0.00012776,-0.00046888,0 .,0.00025892,0.00060387,0.,0.00029550,-0.00006606,0.,0.00087507,-0.000 43385,0.,-0.00012754,-0.00007926,0.,-0.00039014,-0.04236905,0.,-0.0659 0078,-0.19732240,0.,-0.00785988,-0.00377842,0.,0.00121254,-0.00220172, 0.,0.07150862,0.24611587,0.,0.,-0.00003684,0.,0.,0.00018716,0.,0.,0.00 040623,0.,0.,-0.00454802,0.,0.,0.00020720,0.,0.,0.00691808,0.,0.,-0.04 332452,0.,0.,0.00863061,0.,0.,0.00925317,0.,0.,0.02230699||-0.00005579 ,-0.00011066,0.,-0.00000404,0.00000043,0.,-0.00001632,-0.00000897,0.,0 .00009377,0.00002910,0.,-0.00002457,0.00008195,0.,-0.00007069,0.000005 41,0.,0.00003520,-0.00007282,0.,0.00000154,-0.00000379,0.,0.00003899,0 .00006821,0.,0.00000190,0.00001115,0.|||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 28 16:34:45 2017.