Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6660. 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 13-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Al der\cis_butadiene_opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq am1 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=700000,71=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=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.38976 -0.99926 -1.74213 H -4.45976 -0.99926 -1.74213 C -2.71449 0.17572 -1.74213 H -3.24765 1.10342 -1.74213 C -1.17449 0.17572 -1.74213 H -0.64133 -0.75199 -1.74213 C -2.62241 -2.33446 -1.74213 H -1.55241 -2.33446 -1.74213 H -0.70046 0.9893 -1.74213 H -3.09159 -3.15084 -1.74213 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) 1.3552 estimate D2E/DX2 ! ! R3 R(1,7) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.54 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,9) 0.9416 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 0.9416 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,7) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(3,5,6) 119.8865 estimate D2E/DX2 ! ! A8 A(3,5,9) 120.2269 estimate D2E/DX2 ! ! A9 A(6,5,9) 119.8865 estimate D2E/DX2 ! ! A10 A(1,7,8) 119.8865 estimate D2E/DX2 ! ! A11 A(1,7,10) 120.2269 estimate D2E/DX2 ! ! A12 A(8,7,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(7,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(7,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,7,8) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,7,10) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,7,8) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,7,10) 180.0 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 0.0 estimate D2E/DX2 ! ! D10 D(1,3,5,9) 180.0 estimate D2E/DX2 ! ! D11 D(4,3,5,6) 180.0 estimate D2E/DX2 ! ! D12 D(4,3,5,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.389765 -0.999260 -1.742134 2 1 0 -4.459765 -0.999260 -1.742134 3 6 0 -2.714490 0.175717 -1.742134 4 1 0 -3.247654 1.103422 -1.742134 5 6 0 -1.174490 0.175717 -1.742134 6 1 0 -0.641327 -0.751988 -1.742134 7 6 0 -2.622408 -2.334462 -1.742134 8 1 0 -1.552408 -2.334462 -1.742134 9 1 0 -0.700464 0.989295 -1.742134 10 1 0 -3.091592 -3.150842 -1.742134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 2.427032 1.070000 0.000000 5 C 2.507591 3.489068 1.540000 2.271265 0.000000 6 H 2.759539 3.826436 2.271265 3.199295 1.070000 7 C 1.540000 2.271265 2.511867 3.494278 2.897837 8 H 2.271265 3.199295 2.766123 3.833133 2.538468 9 H 3.344651 4.252845 2.172144 2.549745 0.941600 10 H 2.172144 2.549745 3.347865 4.257126 3.839436 6 7 8 9 10 6 H 0.000000 7 C 2.535529 0.000000 8 H 1.826004 1.070000 0.000000 9 H 1.742287 3.839431 3.431205 0.000000 10 H 3.429038 0.941600 1.742287 4.781028 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 0.000000 0.980768 0.000000 2 1 0 -0.252389 2.020576 0.000000 3 6 0 -0.982540 0.047397 0.000000 4 1 0 -2.009830 0.346692 0.000000 5 6 0 -0.619289 -1.449148 0.000000 6 1 0 0.408001 -1.748442 0.000000 7 6 0 1.478528 0.550008 0.000000 8 1 0 1.730918 -0.489799 0.000000 9 1 0 -1.298098 -2.101704 0.000000 10 1 0 2.161202 1.198519 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5915797 6.5150252 4.5949858 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 69.8407155293 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= 17 Cut=1.00D-07 Err=1.92D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.170789397577 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0128 ********************************************************************** 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 -- -1.29424 -1.05945 -0.94820 -0.71952 -0.61809 Alpha occ. eigenvalues -- -0.54204 -0.50080 -0.47848 -0.44706 -0.41919 Alpha occ. eigenvalues -- -0.29766 Alpha virt. eigenvalues -- -0.02249 0.06897 0.14955 0.15092 0.15912 Alpha virt. eigenvalues -- 0.17868 0.19055 0.19610 0.20452 0.20779 Alpha virt. eigenvalues -- 0.22159 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.144964 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871342 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.145181 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.870558 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.203006 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.886395 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.203072 0.000000 0.000000 0.000000 8 H 0.000000 0.886515 0.000000 0.000000 9 H 0.000000 0.000000 0.894575 0.000000 10 H 0.000000 0.000000 0.000000 0.894392 Mulliken charges: 1 1 C -0.144964 2 H 0.128658 3 C -0.145181 4 H 0.129442 5 C -0.203006 6 H 0.113605 7 C -0.203072 8 H 0.113485 9 H 0.105425 10 H 0.105608 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016306 3 C -0.015739 5 C 0.016024 7 C 0.016021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0330 Y= -0.0407 Z= 0.0000 Tot= 0.0524 N-N= 6.984071552926D+01 E-N=-1.113449884767D+02 KE=-1.334539391046D+01 Symmetry A' KE=-1.200683865135D+01 Symmetry A" KE=-1.338555259105D+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 0.070773121 -0.188232176 0.000000000 2 1 -0.017974715 -0.007244104 0.000000000 3 6 0.199195282 0.031861938 0.000000000 4 1 -0.002889313 0.018794966 0.000000000 5 6 -0.231884518 -0.094574787 0.000000000 6 1 0.006236168 -0.013424465 0.000000000 7 6 -0.033354776 0.248680993 0.000000000 8 1 0.014760231 0.001287922 0.000000000 9 1 0.068100223 0.123253030 0.000000000 10 1 -0.072961702 -0.120403317 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.248680993 RMS 0.090853149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.157956182 RMS 0.054680113 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 0.01459 Eigenvalues --- 0.01463 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 0.53930 0.59627 0.59627 RFO step: Lambda=-1.75549968D-01 EMin= 2.36824041D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.06955228 RMS(Int)= 0.00165556 Iteration 2 RMS(Cart)= 0.00283889 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.98D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01797 0.00000 0.01709 0.01709 2.03910 R2 2.56096 0.07646 0.00000 0.05572 0.05572 2.61668 R3 2.91018 -0.15796 0.00000 -0.17861 -0.17861 2.73157 R4 2.02201 0.01774 0.00000 0.01687 0.01687 2.03887 R5 2.91018 -0.15755 0.00000 -0.17814 -0.17814 2.73203 R6 2.02201 0.01475 0.00000 0.01402 0.01402 2.03603 R7 1.77937 0.14078 0.00000 0.09502 0.09502 1.87439 R8 2.02201 0.01476 0.00000 0.01404 0.01404 2.03604 R9 1.77937 0.14075 0.00000 0.09500 0.09500 1.87437 A1 2.09241 -0.00568 0.00000 -0.00575 -0.00575 2.08666 A2 2.09241 -0.02033 0.00000 -0.02850 -0.02850 2.06392 A3 2.09836 0.02601 0.00000 0.03425 0.03425 2.13261 A4 2.09836 -0.00659 0.00000 -0.00704 -0.00704 2.09131 A5 2.09241 0.02705 0.00000 0.03562 0.03562 2.12804 A6 2.09241 -0.02046 0.00000 -0.02858 -0.02858 2.06383 A7 2.09241 0.00017 0.00000 0.00027 0.00027 2.09268 A8 2.09836 -0.00294 0.00000 -0.00457 -0.00457 2.09379 A9 2.09241 0.00277 0.00000 0.00430 0.00430 2.09671 A10 2.09241 0.00020 0.00000 0.00031 0.00031 2.09272 A11 2.09836 -0.00300 0.00000 -0.00466 -0.00466 2.09369 A12 2.09241 0.00280 0.00000 0.00435 0.00435 2.09677 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.157956 0.000450 NO RMS Force 0.054680 0.000300 NO Maximum Displacement 0.183153 0.001800 NO RMS Displacement 0.068398 0.001200 NO Predicted change in Energy=-7.553324D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.337129 -1.046984 -1.742134 2 1 0 -4.416153 -1.040270 -1.742134 3 6 0 -2.646602 0.153237 -1.742134 4 1 0 -3.190353 1.085124 -1.742134 5 6 0 -1.201766 0.204053 -1.742134 6 1 0 -0.632155 -0.710484 -1.742134 7 6 0 -2.660803 -2.324486 -1.742134 8 1 0 -1.584036 -2.362218 -1.742134 9 1 0 -0.736853 1.080233 -1.742134 10 1 0 -3.188512 -3.164328 -1.742134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079045 0.000000 3 C 1.384687 2.134425 0.000000 4 H 2.137153 2.453546 1.078925 0.000000 5 C 2.474848 3.446829 1.445730 2.175033 0.000000 6 H 2.725824 3.798342 2.191806 3.125474 1.077421 7 C 1.445486 2.174963 2.477764 3.450487 2.919298 8 H 2.191615 3.125449 2.730671 3.803212 2.594587 9 H 3.359537 4.246621 2.122844 2.453506 0.991885 10 H 2.122554 2.453309 3.361534 4.249453 3.910647 6 7 8 9 10 6 H 0.000000 7 C 2.592376 0.000000 8 H 1.906385 1.077428 0.000000 9 H 1.793776 3.910716 3.545165 0.000000 10 H 3.543489 0.991873 1.793802 4.901728 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 0.000000 0.949901 0.000000 2 1 0 -0.317390 1.981212 0.000000 3 6 0 -0.950299 -0.057218 0.000000 4 1 0 -1.999352 0.194905 0.000000 5 6 0 -0.582575 -1.455401 0.000000 6 1 0 0.457317 -1.737287 0.000000 7 6 0 1.418212 0.670429 0.000000 8 1 0 1.764654 -0.349781 0.000000 9 1 0 -1.287600 -2.153094 0.000000 10 1 0 2.070344 1.417782 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7792404 6.3481593 4.6778953 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 70.1862478169 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\cis_butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999632 0.000000 0.000000 -0.027127 Ang= -3.11 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= 3 Cut=1.00D-07 Err=6.97D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.946573409608E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0071 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 0.043036161 -0.133557137 0.000000000 2 1 -0.014410095 -0.000480666 0.000000000 3 6 0.138088178 0.028732594 0.000000000 4 1 -0.006969075 0.012494160 0.000000000 5 6 -0.153747172 -0.061095516 0.000000000 6 1 0.008472083 -0.008269444 0.000000000 7 6 -0.023451504 0.164001920 0.000000000 8 1 0.011400253 -0.003223582 0.000000000 9 1 0.041746007 0.074941029 0.000000000 10 1 -0.044164834 -0.073543357 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.164001920 RMS 0.060501267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103400047 RMS 0.035112011 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= -7.61D-02 DEPred=-7.55D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.01D+00 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 0.01474 Eigenvalues --- 0.01478 0.02681 0.15789 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.22000 0.22125 Eigenvalues --- 0.28519 0.30917 0.37007 0.37230 0.37230 Eigenvalues --- 0.37232 0.51992 0.59112 0.59627 RFO step: Lambda=-5.53143120D-03 EMin= 2.36824041D-03 Quartic linear search produced a step of 1.24976. Iteration 1 RMS(Cart)= 0.08562917 RMS(Int)= 0.00985700 Iteration 2 RMS(Cart)= 0.01441586 RMS(Int)= 0.00002820 Iteration 3 RMS(Cart)= 0.00004841 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.48D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03910 0.01441 0.02136 0.01856 0.03992 2.07902 R2 2.61668 0.05433 0.06964 0.03276 0.10240 2.71907 R3 2.73157 -0.10340 -0.22322 -0.01145 -0.23467 2.49690 R4 2.03887 0.01430 0.02108 0.01884 0.03992 2.07879 R5 2.73203 -0.10327 -0.22264 -0.01248 -0.23512 2.49692 R6 2.03603 0.01150 0.01753 0.01332 0.03084 2.06687 R7 1.87439 0.08577 0.11876 0.00401 0.12277 1.99716 R8 2.03604 0.01151 0.01754 0.01331 0.03085 2.06690 R9 1.87437 0.08577 0.11873 0.00409 0.12282 1.99719 A1 2.08666 -0.00813 -0.00719 -0.06123 -0.06842 2.01824 A2 2.06392 -0.00929 -0.03561 0.05942 0.02380 2.08772 A3 2.13261 0.01743 0.04281 0.00181 0.04462 2.17723 A4 2.09131 -0.00883 -0.00880 -0.06223 -0.07104 2.02028 A5 2.12804 0.01823 0.04452 0.00294 0.04746 2.17550 A6 2.06383 -0.00940 -0.03572 0.05930 0.02358 2.08741 A7 2.09268 0.00273 0.00034 0.03552 0.03585 2.12854 A8 2.09379 0.00027 -0.00571 0.03111 0.02540 2.11919 A9 2.09671 -0.00301 0.00537 -0.06663 -0.06126 2.03545 A10 2.09272 0.00275 0.00039 0.03549 0.03587 2.12860 A11 2.09369 0.00025 -0.00583 0.03136 0.02553 2.11923 A12 2.09677 -0.00300 0.00544 -0.06685 -0.06141 2.03536 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.103400 0.000450 NO RMS Force 0.035112 0.000300 NO Maximum Displacement 0.194976 0.001800 NO RMS Displacement 0.083042 0.001200 NO Predicted change in Energy=-5.188483D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.275001 -1.114478 -1.742134 2 1 0 -4.372023 -1.031295 -1.742134 3 6 0 -2.556160 0.131965 -1.742134 4 1 0 -3.175655 1.040995 -1.742134 5 6 0 -1.239243 0.239637 -1.742134 6 1 0 -0.586660 -0.638091 -1.742134 7 6 0 -2.710721 -2.309230 -1.742134 8 1 0 -1.624387 -2.436428 -1.742134 9 1 0 -0.763609 1.183410 -1.742134 10 1 0 -3.290903 -3.192608 -1.742134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100172 0.000000 3 C 1.438872 2.156510 0.000000 4 H 2.157761 2.392840 1.100049 0.000000 5 C 2.444982 3.380767 1.321311 2.095678 0.000000 6 H 2.730224 3.805730 2.114690 3.085810 1.093741 7 C 1.321304 2.095959 2.446083 3.382332 2.943122 8 H 2.114729 3.086082 2.732187 3.807742 2.703639 9 H 3.404024 4.233861 2.078166 2.416246 1.056852 10 H 2.078191 2.416629 3.404796 4.235171 3.998702 6 7 8 9 10 6 H 0.000000 7 C 2.702654 0.000000 8 H 2.076270 1.093755 0.000000 9 H 1.830076 3.998722 3.720776 0.000000 10 H 3.720012 1.056868 1.830050 5.053390 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 0.000000 0.921364 0.000000 2 1 0 -0.476268 1.913103 0.000000 3 6 0 -0.899871 -0.201394 0.000000 4 1 0 -1.971906 0.045283 0.000000 5 6 0 -0.521468 -1.467361 0.000000 6 1 0 0.533434 -1.756241 0.000000 7 6 0 1.318140 0.829987 0.000000 8 1 0 1.831528 -0.135794 0.000000 9 1 0 -1.227782 -2.253526 0.000000 10 1 0 1.930187 1.691595 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8956804 6.1392166 4.7450932 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 70.5615795120 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\cis_butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999204 0.000000 0.000000 -0.039894 Ang= -4.57 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=8.77D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.524967174809E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 1.0039 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 -0.013635773 0.011195232 0.000000000 2 1 -0.004071419 0.001923324 0.000000000 3 6 -0.016153327 0.005937338 0.000000000 4 1 -0.003833692 0.002495026 0.000000000 5 6 0.006849012 -0.018679571 0.000000000 6 1 0.005080060 -0.001778128 0.000000000 7 6 0.019663779 0.003558072 0.000000000 8 1 0.004069531 -0.003502011 0.000000000 9 1 0.016637698 0.026441465 0.000000000 10 1 -0.014605869 -0.027590746 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.027590746 RMS 0.010727139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031100105 RMS 0.011255130 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 2 3 DE= -4.22D-02 DEPred=-5.19D-02 R= 8.13D-01 TightC=F SS= 1.41D+00 RLast= 4.27D-01 DXNew= 8.4853D-01 1.2818D+00 Trust test= 8.13D-01 RLast= 4.27D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01415 Eigenvalues --- 0.01416 0.02681 0.15186 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16022 0.21889 0.22000 Eigenvalues --- 0.28519 0.35751 0.37230 0.37230 0.37231 Eigenvalues --- 0.45697 0.55302 0.59303 0.59627 RFO step: Lambda=-9.91247115D-03 EMin= 2.36824041D-03 Quartic linear search produced a step of -0.01524. Iteration 1 RMS(Cart)= 0.08684515 RMS(Int)= 0.00096683 Iteration 2 RMS(Cart)= 0.00234028 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.43D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07902 0.00421 -0.00061 0.01804 0.01743 2.09645 R2 2.71907 0.01677 -0.00156 0.04934 0.04778 2.76686 R3 2.49690 0.02880 0.00358 0.04525 0.04882 2.54573 R4 2.07879 0.00422 -0.00061 0.01806 0.01745 2.09624 R5 2.49692 0.02896 0.00358 0.04578 0.04936 2.54627 R6 2.06687 0.00446 -0.00047 0.01712 0.01665 2.08352 R7 1.99716 0.03110 -0.00187 0.07592 0.07405 2.07121 R8 2.06690 0.00445 -0.00047 0.01710 0.01663 2.08353 R9 1.99719 0.03108 -0.00187 0.07590 0.07402 2.07122 A1 2.01824 -0.00526 0.00104 -0.03520 -0.03416 1.98408 A2 2.08772 -0.00192 -0.00036 -0.00536 -0.00572 2.08200 A3 2.17723 0.00718 -0.00068 0.04055 0.03988 2.21710 A4 2.02028 -0.00558 0.00108 -0.03729 -0.03621 1.98407 A5 2.17550 0.00749 -0.00072 0.04243 0.04171 2.21720 A6 2.08741 -0.00191 -0.00036 -0.00514 -0.00550 2.08192 A7 2.12854 0.00219 -0.00055 0.01776 0.01721 2.14575 A8 2.11919 0.00186 -0.00039 0.01384 0.01345 2.13265 A9 2.03545 -0.00405 0.00093 -0.03160 -0.03066 2.00479 A10 2.12860 0.00218 -0.00055 0.01775 0.01721 2.14581 A11 2.11923 0.00184 -0.00039 0.01374 0.01335 2.13257 A12 2.03536 -0.00403 0.00094 -0.03149 -0.03056 2.00480 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.031100 0.000450 NO RMS Force 0.011255 0.000300 NO Maximum Displacement 0.238681 0.001800 NO RMS Displacement 0.088597 0.001200 NO Predicted change in Energy=-5.082180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.271848 -1.131148 -1.742134 2 1 0 -4.374481 -1.008844 -1.742134 3 6 0 -2.539576 0.136738 -1.742134 4 1 0 -3.196483 1.030596 -1.742134 5 6 0 -1.202268 0.301595 -1.742134 6 1 0 -0.494001 -0.543377 -1.742134 7 6 0 -2.746332 -2.371559 -1.742134 8 1 0 -1.660478 -2.562733 -1.742134 9 1 0 -0.736223 1.293614 -1.742134 10 1 0 -3.372672 -3.271005 -1.742134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109395 0.000000 3 C 1.464158 2.163155 0.000000 4 H 2.163057 2.355206 1.109283 0.000000 5 C 2.517124 3.432228 1.347431 2.123285 0.000000 6 H 2.839351 3.908298 2.155675 3.127428 1.102552 7 C 1.347141 2.123173 2.516805 3.431806 3.087052 8 H 2.155446 3.127360 2.839007 3.907854 2.900747 9 H 3.508400 4.305606 2.142532 2.474280 1.096039 10 H 2.142230 2.474063 3.508100 4.305207 4.180206 6 7 8 9 10 6 H 0.000000 7 C 2.900905 0.000000 8 H 2.332052 1.102554 0.000000 9 H 1.852892 4.180196 3.965560 0.000000 10 H 3.965690 1.096040 1.852905 5.271301 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 -0.898348 0.229171 0.000000 2 1 0 -1.973998 -0.042369 0.000000 3 6 0 0.000000 -0.927000 0.000000 4 1 0 -0.528864 -1.902096 0.000000 5 6 0 1.347296 -0.907931 0.000000 6 1 0 1.933706 0.025741 0.000000 7 6 0 -0.546912 1.529663 0.000000 8 1 0 0.502724 1.867142 0.000000 9 1 0 1.944280 -1.827121 0.000000 10 1 0 -1.290067 2.335283 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9514512 5.6416733 4.4448046 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 69.6024472661 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\cis_butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.785165 0.000000 0.000000 -0.619287 Ang= -76.53 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=6.42D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.498860070275E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0037 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 0.011329222 -0.003702229 0.000000000 2 1 0.003104553 -0.000434363 0.000000000 3 6 0.009263819 -0.007919676 0.000000000 4 1 0.001898418 -0.002414483 0.000000000 5 6 -0.017194985 -0.009408551 0.000000000 6 1 -0.002988659 0.002251604 0.000000000 7 6 -0.000320412 0.019238719 0.000000000 8 1 -0.003436660 0.001452557 0.000000000 9 1 -0.000770541 0.000584753 0.000000000 10 1 -0.000884754 0.000351668 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019238719 RMS 0.006038879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021600860 RMS 0.006696499 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 2 3 4 DE= -2.61D-03 DEPred=-5.08D-03 R= 5.14D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.4270D+00 5.0132D-01 Trust test= 5.14D-01 RLast= 1.67D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01399 Eigenvalues --- 0.01400 0.02681 0.14384 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16035 0.21999 0.24074 Eigenvalues --- 0.28519 0.35978 0.37230 0.37230 0.37257 Eigenvalues --- 0.41539 0.55110 0.59627 0.79697 RFO step: Lambda=-7.64105876D-04 EMin= 2.36824041D-03 Quartic linear search produced a step of -0.32002. Iteration 1 RMS(Cart)= 0.03934568 RMS(Int)= 0.00025308 Iteration 2 RMS(Cart)= 0.00031366 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.98D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09645 -0.00313 -0.00558 -0.00011 -0.00568 2.09077 R2 2.76686 -0.01954 -0.01529 -0.00948 -0.02477 2.74209 R3 2.54573 -0.02119 -0.01562 -0.00995 -0.02558 2.52015 R4 2.09624 -0.00307 -0.00558 0.00005 -0.00554 2.09071 R5 2.54627 -0.02160 -0.01580 -0.01081 -0.02661 2.51967 R6 2.08352 -0.00365 -0.00533 -0.00109 -0.00642 2.07710 R7 2.07121 0.00020 -0.02370 0.02591 0.00221 2.07343 R8 2.08353 -0.00364 -0.00532 -0.00109 -0.00641 2.07712 R9 2.07122 0.00022 -0.02369 0.02592 0.00223 2.07345 A1 1.98408 0.00340 0.01093 -0.00252 0.00842 1.99250 A2 2.08200 0.00322 0.00183 0.01158 0.01341 2.09542 A3 2.21710 -0.00662 -0.01276 -0.00907 -0.02183 2.19527 A4 1.98407 0.00343 0.01159 -0.00308 0.00851 1.99257 A5 2.21720 -0.00666 -0.01335 -0.00859 -0.02194 2.19527 A6 2.08192 0.00322 0.00176 0.01167 0.01343 2.09534 A7 2.14575 -0.00052 -0.00551 0.00461 -0.00090 2.14485 A8 2.13265 -0.00072 -0.00430 0.00297 -0.00133 2.13131 A9 2.00479 0.00124 0.00981 -0.00758 0.00224 2.00702 A10 2.14581 -0.00052 -0.00551 0.00460 -0.00091 2.14490 A11 2.13257 -0.00070 -0.00427 0.00303 -0.00124 2.13133 A12 2.00480 0.00122 0.00978 -0.00763 0.00215 2.00695 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.021601 0.000450 NO RMS Force 0.006696 0.000300 NO Maximum Displacement 0.110963 0.001800 NO RMS Displacement 0.039297 0.001200 NO Predicted change in Energy=-1.023566D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.274712 -1.121765 -1.742134 2 1 0 -4.375342 -1.009034 -1.742134 3 6 0 -2.548975 0.134760 -1.742134 4 1 0 -3.196526 1.031809 -1.742134 5 6 0 -1.222380 0.268807 -1.742134 6 1 0 -0.535729 -0.589475 -1.742134 7 6 0 -2.727815 -2.338074 -1.742134 8 1 0 -1.641250 -2.504014 -1.742134 9 1 0 -0.735462 1.252058 -1.742134 10 1 0 -3.336173 -3.251196 -1.742134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106387 0.000000 3 C 1.451052 2.154967 0.000000 4 H 2.154993 2.356830 1.106354 0.000000 5 C 2.479064 3.402065 1.333350 2.116465 0.000000 6 H 2.790226 3.862468 2.139551 3.115831 1.099153 7 C 1.333606 2.116764 2.479293 3.402323 3.010343 8 H 2.139816 3.116123 2.790537 3.862762 2.804281 9 H 3.476036 4.285004 2.130066 2.470899 1.097210 10 H 2.130318 2.471267 3.476259 4.285281 4.105916 6 7 8 9 10 6 H 0.000000 7 C 2.804075 0.000000 8 H 2.210800 1.099163 0.000000 9 H 1.852333 4.105912 3.863745 0.000000 10 H 3.863579 1.097220 1.852308 5.200287 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 0.000000 0.924635 0.000000 2 1 0 -0.511279 1.905801 0.000000 3 6 0 -0.899623 -0.213886 0.000000 4 1 0 -1.972416 0.056549 0.000000 5 6 0 -0.534211 -1.496187 0.000000 6 1 0 0.516998 -1.817276 0.000000 7 6 0 1.332301 0.865654 0.000000 8 1 0 1.887832 -0.082789 0.000000 9 1 0 -1.268091 -2.311841 0.000000 10 1 0 1.956157 1.768259 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8378121 5.8836437 4.5881581 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 70.0030850192 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\cis_butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.787131 0.000000 0.000000 0.616786 Ang= 76.16 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=3.06D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488176563316E-01 A.U. after 9 cycles NFock= 8 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 -0.001082851 0.002747150 0.000000000 2 1 0.000615199 -0.000554887 0.000000000 3 6 -0.003252981 -0.000507372 0.000000000 4 1 0.000749506 -0.000239954 0.000000000 5 6 0.002241229 -0.001187670 0.000000000 6 1 -0.000258427 0.000825832 0.000000000 7 6 0.002003074 -0.001025733 0.000000000 8 1 -0.000860882 -0.000168660 0.000000000 9 1 0.000035868 0.000235680 0.000000000 10 1 -0.000189735 -0.000124386 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003252981 RMS 0.001064412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001995759 RMS 0.000599968 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 2 3 4 5 DE= -1.07D-03 DEPred=-1.02D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.01D-02 DXNew= 1.4270D+00 1.8016D-01 Trust test= 1.04D+00 RLast= 6.01D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01395 Eigenvalues --- 0.01395 0.02681 0.15009 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16136 0.21999 0.23197 Eigenvalues --- 0.28528 0.36250 0.37194 0.37230 0.37230 Eigenvalues --- 0.41698 0.52888 0.59627 0.82332 RFO step: Lambda=-3.29313962D-05 EMin= 2.36824041D-03 Quartic linear search produced a step of -0.01444. Iteration 1 RMS(Cart)= 0.00251814 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.00D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09077 -0.00067 0.00008 -0.00211 -0.00202 2.08875 R2 2.74209 -0.00100 0.00036 -0.00313 -0.00277 2.73932 R3 2.52015 0.00159 0.00037 0.00185 0.00222 2.52237 R4 2.09071 -0.00063 0.00008 -0.00201 -0.00193 2.08877 R5 2.51967 0.00200 0.00038 0.00319 0.00358 2.52324 R6 2.07710 -0.00081 0.00009 -0.00249 -0.00240 2.07470 R7 2.07343 0.00023 -0.00003 -0.00009 -0.00012 2.07331 R8 2.07712 -0.00083 0.00009 -0.00254 -0.00245 2.07467 R9 2.07345 0.00021 -0.00003 -0.00012 -0.00015 2.07330 A1 1.99250 0.00069 -0.00012 0.00485 0.00472 1.99722 A2 2.09542 -0.00033 -0.00019 -0.00245 -0.00265 2.09277 A3 2.19527 -0.00036 0.00032 -0.00239 -0.00208 2.19320 A4 1.99257 0.00066 -0.00012 0.00468 0.00456 1.99713 A5 2.19527 -0.00034 0.00032 -0.00233 -0.00202 2.19325 A6 2.09534 -0.00032 -0.00019 -0.00235 -0.00254 2.09280 A7 2.14485 0.00049 0.00001 0.00258 0.00259 2.14745 A8 2.13131 -0.00032 0.00002 -0.00236 -0.00234 2.12897 A9 2.00702 -0.00017 -0.00003 -0.00022 -0.00026 2.00677 A10 2.14490 0.00047 0.00001 0.00251 0.00252 2.14742 A11 2.13133 -0.00033 0.00002 -0.00242 -0.00240 2.12893 A12 2.00695 -0.00014 -0.00003 -0.00008 -0.00011 2.00684 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001996 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.007252 0.001800 NO RMS Displacement 0.002518 0.001200 NO Predicted change in Energy=-1.665489D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.276182 -1.120261 -1.742134 2 1 0 -4.376269 -1.012872 -1.742134 3 6 0 -2.551221 0.135018 -1.742134 4 1 0 -3.194112 1.034156 -1.742134 5 6 0 -1.222479 0.266620 -1.742134 6 1 0 -0.536097 -0.590253 -1.742134 7 6 0 -2.726233 -2.336484 -1.742134 8 1 0 -1.641015 -2.502671 -1.742134 9 1 0 -0.735939 1.249987 -1.742134 10 1 0 -3.334815 -3.249363 -1.742134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105316 0.000000 3 C 1.449585 2.156027 0.000000 4 H 2.155980 2.363856 1.105332 0.000000 5 C 2.478131 3.403453 1.335242 2.115762 0.000000 6 H 2.790874 3.863358 2.141668 3.115084 1.097885 7 C 1.334782 2.115318 2.477691 3.402958 3.006231 8 H 2.141221 3.114661 2.790318 3.862803 2.800740 9 H 3.474322 4.286319 2.130353 2.467630 1.097147 10 H 2.129908 2.467087 3.473910 4.285829 4.101718 6 7 8 9 10 6 H 0.000000 7 C 2.801075 0.000000 8 H 2.208662 1.097869 0.000000 9 H 1.851059 4.101712 3.860259 0.000000 10 H 3.860529 1.097141 1.851082 5.195989 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 -0.900879 0.210620 0.000000 2 1 0 -1.973402 -0.056623 0.000000 3 6 0 0.000000 -0.925035 0.000000 4 1 0 -0.504370 -1.908584 0.000000 5 6 0 1.333694 -0.860743 0.000000 6 1 0 1.887272 0.087362 0.000000 7 6 0 -0.534860 1.494237 0.000000 8 1 0 0.514348 1.817468 0.000000 9 1 0 1.958921 -1.762310 0.000000 10 1 0 -1.270498 2.308212 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7794884 5.8963097 4.5930134 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 70.0107107176 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\cis_butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.784009 0.000000 0.000000 -0.620749 Ang= -76.74 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=2.68D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487988379733E-01 A.U. after 8 cycles NFock= 7 Conv=0.80D-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 -0.000220988 0.000435423 0.000000000 2 1 0.000008570 -0.000159439 0.000000000 3 6 0.000123163 0.000095294 0.000000000 4 1 0.000185803 0.000064756 0.000000000 5 6 -0.000407806 -0.000549598 0.000000000 6 1 0.000010309 0.000158125 0.000000000 7 6 0.000520030 0.000039883 0.000000000 8 1 -0.000103163 -0.000118251 0.000000000 9 1 0.000095228 0.000307887 0.000000000 10 1 -0.000211146 -0.000274080 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549598 RMS 0.000211390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405902 RMS 0.000151839 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 2 3 4 5 6 DE= -1.88D-05 DEPred=-1.67D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 1.4270D+00 3.4768D-02 Trust test= 1.13D+00 RLast= 1.16D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01399 Eigenvalues --- 0.01399 0.02681 0.12339 0.15232 0.16000 Eigenvalues --- 0.16000 0.16006 0.16037 0.22003 0.23362 Eigenvalues --- 0.29366 0.36688 0.37190 0.37230 0.37517 Eigenvalues --- 0.40738 0.55814 0.59635 0.82766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.66122174D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14820 -0.14820 Iteration 1 RMS(Cart)= 0.00123382 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.06D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08875 -0.00002 -0.00030 0.00004 -0.00026 2.08848 R2 2.73932 0.00007 -0.00041 0.00020 -0.00021 2.73911 R3 2.52237 0.00041 0.00033 0.00133 0.00166 2.52403 R4 2.08877 -0.00006 -0.00029 -0.00006 -0.00035 2.08843 R5 2.52324 -0.00031 0.00053 -0.00165 -0.00112 2.52212 R6 2.07470 -0.00012 -0.00036 -0.00026 -0.00061 2.07409 R7 2.07331 0.00032 -0.00002 0.00096 0.00094 2.07425 R8 2.07467 -0.00008 -0.00036 -0.00015 -0.00051 2.07416 R9 2.07330 0.00035 -0.00002 0.00101 0.00099 2.07428 A1 1.99722 0.00015 0.00070 0.00078 0.00148 1.99870 A2 2.09277 -0.00018 -0.00039 -0.00090 -0.00130 2.09147 A3 2.19320 0.00004 -0.00031 0.00012 -0.00018 2.19301 A4 1.99713 0.00020 0.00068 0.00112 0.00179 1.99892 A5 2.19325 0.00000 -0.00030 -0.00007 -0.00037 2.19288 A6 2.09280 -0.00020 -0.00038 -0.00104 -0.00142 2.09138 A7 2.14745 0.00018 0.00038 0.00131 0.00169 2.14914 A8 2.12897 -0.00014 -0.00035 -0.00086 -0.00121 2.12776 A9 2.00677 -0.00004 -0.00004 -0.00044 -0.00048 2.00629 A10 2.14742 0.00020 0.00037 0.00143 0.00180 2.14922 A11 2.12893 -0.00012 -0.00036 -0.00071 -0.00107 2.12786 A12 2.00684 -0.00008 -0.00002 -0.00072 -0.00073 2.00610 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000152 0.000300 YES Maximum Displacement 0.003786 0.001800 NO RMS Displacement 0.001234 0.001200 NO Predicted change in Energy=-1.958556D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.276224 -1.119764 -1.742134 2 1 0 -4.376325 -1.013956 -1.742134 3 6 0 -2.551248 0.135379 -1.742134 4 1 0 -3.192372 1.035552 -1.742134 5 6 0 -1.223040 0.266357 -1.742134 6 1 0 -0.535777 -0.589395 -1.742134 7 6 0 -2.725756 -2.336715 -1.742134 8 1 0 -1.641086 -2.504674 -1.742134 9 1 0 -0.737050 1.250549 -1.742134 10 1 0 -3.335484 -3.249457 -1.742134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105178 0.000000 3 C 1.449473 2.156821 0.000000 4 H 2.156947 2.366903 1.105148 0.000000 5 C 2.477275 3.403294 1.334651 2.114221 0.000000 6 H 2.791298 3.863944 2.141827 3.114154 1.097562 7 C 1.335659 2.115200 2.478246 3.404397 3.005684 8 H 2.142814 3.115088 2.792540 3.865190 2.802387 9 H 3.473584 4.286293 2.129535 2.464718 1.097643 10 H 2.130517 2.465931 3.474498 4.287398 4.101629 6 7 8 9 10 6 H 0.000000 7 C 2.801631 0.000000 8 H 2.211335 1.097597 0.000000 9 H 1.850920 4.101635 3.862510 0.000000 10 H 3.861902 1.097664 1.850860 5.196336 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 0.000000 0.925027 0.000000 2 1 0 -0.502487 1.909367 0.000000 3 6 0 -0.901119 -0.210296 0.000000 4 1 0 -1.973859 0.055373 0.000000 5 6 0 -0.535080 -1.493771 0.000000 6 1 0 0.513291 -1.818670 0.000000 7 6 0 1.334077 0.860032 0.000000 8 1 0 1.888703 -0.087126 0.000000 9 1 0 -1.271969 -2.307291 0.000000 10 1 0 1.959060 1.762396 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7747795 5.8967665 4.5930605 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 70.0087231694 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\cis_butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.783319 0.000000 0.000000 0.621620 Ang= 76.87 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= 3 Cut=1.00D-07 Err=6.70D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487979867233E-01 A.U. after 8 cycles NFock= 7 Conv=0.36D-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 0.000311606 -0.000759699 0.000000000 2 1 -0.000024717 -0.000038769 0.000000000 3 6 -0.000519715 -0.000155024 0.000000000 4 1 -0.000074714 0.000053804 0.000000000 5 6 0.000555047 0.000069111 0.000000000 6 1 0.000067796 -0.000039326 0.000000000 7 6 -0.000327807 0.000766860 0.000000000 8 1 0.000006361 0.000028861 0.000000000 9 1 0.000049455 0.000059695 0.000000000 10 1 -0.000043313 0.000014486 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766860 RMS 0.000258358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000888529 RMS 0.000197636 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 2 3 4 5 6 7 DE= -8.51D-07 DEPred=-1.96D-06 R= 4.35D-01 Trust test= 4.35D-01 RLast= 5.05D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01401 Eigenvalues --- 0.01401 0.02681 0.08133 0.15227 0.16000 Eigenvalues --- 0.16000 0.16032 0.16084 0.22023 0.23341 Eigenvalues --- 0.35461 0.37118 0.37207 0.37231 0.39428 Eigenvalues --- 0.54101 0.59335 0.65110 0.82905 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.64794385D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.55921 0.55443 -0.11364 Iteration 1 RMS(Cart)= 0.00054330 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.82D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08848 0.00002 -0.00011 0.00014 0.00002 2.08850 R2 2.73911 0.00003 -0.00022 0.00025 0.00003 2.73914 R3 2.52403 -0.00089 -0.00048 -0.00076 -0.00123 2.52280 R4 2.08843 0.00009 -0.00007 0.00016 0.00009 2.08852 R5 2.52212 0.00068 0.00090 0.00016 0.00106 2.52318 R6 2.07409 0.00007 0.00000 0.00003 0.00003 2.07412 R7 2.07425 0.00008 -0.00043 0.00070 0.00027 2.07452 R8 2.07416 0.00000 -0.00005 0.00000 -0.00005 2.07411 R9 2.07428 0.00001 -0.00045 0.00068 0.00022 2.07451 A1 1.99870 0.00005 -0.00012 0.00046 0.00034 1.99904 A2 2.09147 -0.00004 0.00027 -0.00057 -0.00030 2.09117 A3 2.19301 -0.00001 -0.00015 0.00012 -0.00004 2.19297 A4 1.99892 -0.00007 -0.00027 0.00033 0.00006 1.99898 A5 2.19288 0.00007 -0.00007 0.00019 0.00013 2.19301 A6 2.09138 -0.00001 0.00034 -0.00053 -0.00019 2.09119 A7 2.14914 0.00003 -0.00045 0.00085 0.00040 2.14954 A8 2.12776 0.00001 0.00027 -0.00044 -0.00017 2.12759 A9 2.00629 -0.00003 0.00018 -0.00042 -0.00023 2.00605 A10 2.14922 -0.00001 -0.00051 0.00081 0.00030 2.14952 A11 2.12786 -0.00004 0.00020 -0.00049 -0.00029 2.12757 A12 2.00610 0.00005 0.00031 -0.00033 -0.00001 2.00609 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000889 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.001732 0.001800 YES RMS Displacement 0.000543 0.001200 YES Predicted change in Energy=-1.074680D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.276295 -1.120071 -1.742134 2 1 0 -4.376447 -1.014682 -1.742134 3 6 0 -2.551363 0.135117 -1.742134 4 1 0 -3.192496 1.035345 -1.742134 5 6 0 -1.222621 0.266372 -1.742134 6 1 0 -0.534860 -0.589000 -1.742134 7 6 0 -2.726000 -2.336383 -1.742134 8 1 0 -1.641395 -2.504584 -1.742134 9 1 0 -0.736900 1.250857 -1.742134 10 1 0 -3.335987 -3.249095 -1.742134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105189 0.000000 3 C 1.449491 2.157075 0.000000 4 H 2.157044 2.367351 1.105198 0.000000 5 C 2.477862 3.404074 1.335209 2.114646 0.000000 6 H 2.792400 3.865100 2.142575 3.114728 1.097578 7 C 1.335006 2.114443 2.477663 3.403846 3.005742 8 H 2.142376 3.114534 2.792143 3.864843 2.802422 9 H 3.474165 4.287070 2.130059 2.465035 1.097786 10 H 2.129861 2.464784 3.473979 4.286842 4.101808 6 7 8 9 10 6 H 0.000000 7 C 2.802578 0.000000 8 H 2.212212 1.097571 0.000000 9 H 1.850917 4.101806 3.862829 0.000000 10 H 3.862955 1.097782 1.850929 5.196616 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 -0.900962 0.210343 0.000000 2 1 0 -1.973813 -0.055050 0.000000 3 6 0 0.000000 -0.925126 0.000000 4 1 0 -0.502362 -1.909553 0.000000 5 6 0 1.333636 -0.860344 0.000000 6 1 0 1.888692 0.086540 0.000000 7 6 0 -0.534757 1.494140 0.000000 8 1 0 0.513514 1.819390 0.000000 9 1 0 1.958317 -1.763067 0.000000 10 1 0 -1.271851 2.307663 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7768717 5.8962925 4.5928751 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 70.0079490478 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\cis_butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.783287 0.000000 0.000000 -0.621660 Ang= -76.87 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= 2 Cut=1.00D-07 Err=1.86D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487972468019E-01 A.U. after 7 cycles NFock= 6 Conv=0.59D-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 0.000030109 0.000078387 0.000000000 2 1 -0.000040762 0.000035252 0.000000000 3 6 0.000213464 -0.000009989 0.000000000 4 1 -0.000029656 0.000014213 0.000000000 5 6 -0.000169373 0.000059904 0.000000000 6 1 -0.000007698 -0.000036630 0.000000000 7 6 -0.000026515 -0.000142625 0.000000000 8 1 0.000040380 0.000011185 0.000000000 9 1 -0.000026049 -0.000029640 0.000000000 10 1 0.000016100 0.000019943 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213464 RMS 0.000062020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202762 RMS 0.000045308 Search for a local minimum. Step number 8 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 2 3 4 5 6 7 8 DE= -7.40D-07 DEPred=-1.07D-06 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-03 DXNew= 1.4270D+00 5.5808D-03 Trust test= 6.89D-01 RLast= 1.86D-03 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01401 Eigenvalues --- 0.01401 0.02681 0.11773 0.15288 0.16000 Eigenvalues --- 0.16000 0.16058 0.16087 0.22025 0.23118 Eigenvalues --- 0.36387 0.37033 0.37189 0.37230 0.39517 Eigenvalues --- 0.54098 0.59510 0.81836 0.82593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-9.02471126D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.77493 0.16318 0.03447 0.02742 Iteration 1 RMS(Cart)= 0.00016497 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.88D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08850 0.00004 0.00007 0.00005 0.00011 2.08862 R2 2.73914 -0.00001 0.00008 -0.00006 0.00002 2.73916 R3 2.52280 0.00011 0.00011 0.00001 0.00012 2.52292 R4 2.08852 0.00003 0.00005 0.00004 0.00010 2.08862 R5 2.52318 -0.00020 -0.00027 0.00001 -0.00026 2.52292 R6 2.07412 0.00002 0.00010 0.00001 0.00011 2.07423 R7 2.07452 -0.00004 -0.00012 -0.00001 -0.00012 2.07439 R8 2.07411 0.00004 0.00011 0.00001 0.00012 2.07423 R9 2.07451 -0.00003 -0.00011 -0.00001 -0.00011 2.07439 A1 1.99904 -0.00005 -0.00030 -0.00001 -0.00030 1.99874 A2 2.09117 0.00002 0.00022 -0.00003 0.00019 2.09136 A3 2.19297 0.00003 0.00008 0.00004 0.00012 2.19309 A4 1.99898 -0.00002 -0.00025 0.00000 -0.00025 1.99873 A5 2.19301 0.00001 0.00005 0.00004 0.00009 2.19309 A6 2.09119 0.00001 0.00020 -0.00004 0.00016 2.09136 A7 2.14954 -0.00003 -0.00027 -0.00001 -0.00027 2.14927 A8 2.12759 0.00001 0.00018 -0.00006 0.00012 2.12771 A9 2.00605 0.00003 0.00009 0.00006 0.00015 2.00620 A10 2.14952 -0.00003 -0.00025 -0.00001 -0.00026 2.14927 A11 2.12757 0.00002 0.00020 -0.00006 0.00014 2.12771 A12 2.00609 0.00001 0.00005 0.00006 0.00011 2.00620 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000638 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-7.045351D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1052 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4495 -DE/DX = 0.0 ! ! R3 R(1,7) 1.335 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.1052 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3352 -DE/DX = -0.0002 ! ! R6 R(5,6) 1.0976 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0978 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0976 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0978 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.5366 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8153 -DE/DX = 0.0 ! ! A3 A(3,1,7) 125.6481 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.5334 -DE/DX = 0.0 ! ! A5 A(1,3,5) 125.65 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.8166 -DE/DX = 0.0 ! ! A7 A(3,5,6) 123.1595 -DE/DX = 0.0 ! ! A8 A(3,5,9) 121.9021 -DE/DX = 0.0 ! ! A9 A(6,5,9) 114.9384 -DE/DX = 0.0 ! ! A10 A(1,7,8) 123.1586 -DE/DX = 0.0 ! ! A11 A(1,7,10) 121.9009 -DE/DX = 0.0 ! ! A12 A(8,7,10) 114.9405 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,7,10) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,7,10) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 0.0 -DE/DX = 0.0 ! ! D10 D(1,3,5,9) 180.0 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 180.0 -DE/DX = 0.0 ! ! D12 D(4,3,5,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.276295 -1.120071 -1.742134 2 1 0 -4.376447 -1.014682 -1.742134 3 6 0 -2.551363 0.135117 -1.742134 4 1 0 -3.192496 1.035345 -1.742134 5 6 0 -1.222621 0.266372 -1.742134 6 1 0 -0.534860 -0.589000 -1.742134 7 6 0 -2.726000 -2.336383 -1.742134 8 1 0 -1.641395 -2.504584 -1.742134 9 1 0 -0.736900 1.250857 -1.742134 10 1 0 -3.335987 -3.249095 -1.742134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105189 0.000000 3 C 1.449491 2.157075 0.000000 4 H 2.157044 2.367351 1.105198 0.000000 5 C 2.477862 3.404074 1.335209 2.114646 0.000000 6 H 2.792400 3.865100 2.142575 3.114728 1.097578 7 C 1.335006 2.114443 2.477663 3.403846 3.005742 8 H 2.142376 3.114534 2.792143 3.864843 2.802422 9 H 3.474165 4.287070 2.130059 2.465035 1.097786 10 H 2.129861 2.464784 3.473979 4.286842 4.101808 6 7 8 9 10 6 H 0.000000 7 C 2.802578 0.000000 8 H 2.212212 1.097571 0.000000 9 H 1.850917 4.101806 3.862829 0.000000 10 H 3.862955 1.097782 1.850929 5.196616 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 -0.900962 0.210343 0.000000 2 1 0 -1.973813 -0.055050 0.000000 3 6 0 0.000000 -0.925126 0.000000 4 1 0 -0.502362 -1.909553 0.000000 5 6 0 1.333636 -0.860344 0.000000 6 1 0 1.888692 0.086540 0.000000 7 6 0 -0.534757 1.494140 0.000000 8 1 0 0.513514 1.819390 0.000000 9 1 0 1.958317 -1.763067 0.000000 10 1 0 -1.271851 2.307663 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7768717 5.8962925 4.5928751 ********************************************************************** 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 -- -1.32733 -1.12528 -0.88833 -0.70108 -0.61966 Alpha occ. eigenvalues -- -0.55139 -0.51389 -0.44834 -0.44170 -0.43756 Alpha occ. eigenvalues -- -0.34380 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14489 0.14522 0.15734 Alpha virt. eigenvalues -- 0.16931 0.18712 0.18931 0.20813 0.21074 Alpha virt. eigenvalues -- 0.21979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136293 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880325 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136315 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.880320 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.208007 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888007 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.207999 0.000000 0.000000 0.000000 8 H 0.000000 0.888010 0.000000 0.000000 9 H 0.000000 0.000000 0.887358 0.000000 10 H 0.000000 0.000000 0.000000 0.887366 Mulliken charges: 1 1 C -0.136293 2 H 0.119675 3 C -0.136315 4 H 0.119680 5 C -0.208007 6 H 0.111993 7 C -0.207999 8 H 0.111990 9 H 0.112642 10 H 0.112634 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016618 3 C -0.016635 5 C 0.016628 7 C 0.016625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0326 Y= 0.0258 Z= 0.0000 Tot= 0.0416 N-N= 7.000794904777D+01 E-N=-1.117225278675D+02 KE=-1.339903543430D+01 Symmetry A' KE=-1.198986168324D+01 Symmetry A" KE=-1.409173751066D+00 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RAM1|ZDO|C4H6|KFL13|13-Dec-2015|0| |# opt freq am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.276294583,-1.1200705912,-1.74213394|H,-4.3764470638 ,-1.0146816502,-1.74213394|C,-2.5513625575,0.1351173175,-1.74213394|H, -3.1924960838,1.0353451759,-1.74213394|C,-1.2226207327,0.2663723692,-1 .74213394|H,-0.5348599063,-0.589000072,-1.74213394|C,-2.7260004314,-2. 3363832011,-1.74213394|H,-1.6413946532,-2.5045839605,-1.74213394|H,-0. 7368997517,1.2508568718,-1.74213394|H,-3.3359869566,-3.2490950095,-1.7 4213394||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0487972|RMSD=5.895e- 009|RMSF=6.202e-005|Dipole=0.0141658,-0.0081802,0.|PG=CS [SG(C4H6)]||@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 13 12:15:04 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\cis_butadiene_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.276294583,-1.1200705912,-1.74213394 H,0,-4.3764470638,-1.0146816502,-1.74213394 C,0,-2.5513625575,0.1351173175,-1.74213394 H,0,-3.1924960838,1.0353451759,-1.74213394 C,0,-1.2226207327,0.2663723692,-1.74213394 H,0,-0.5348599063,-0.589000072,-1.74213394 C,0,-2.7260004314,-2.3363832011,-1.74213394 H,0,-1.6413946532,-2.5045839605,-1.74213394 H,0,-0.7368997517,1.2508568718,-1.74213394 H,0,-3.3359869566,-3.2490950095,-1.74213394 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1052 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4495 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.335 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1052 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3352 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0976 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.0978 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0976 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0978 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.5366 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8153 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 125.6481 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.5334 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 125.65 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.8166 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 123.1595 calculate D2E/DX2 analytically ! ! A8 A(3,5,9) 121.9021 calculate D2E/DX2 analytically ! ! A9 A(6,5,9) 114.9384 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 123.1586 calculate D2E/DX2 analytically ! ! A11 A(1,7,10) 121.9009 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 114.9405 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,10) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,8) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,10) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,9) 180.0 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,9) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.276295 -1.120071 -1.742134 2 1 0 -4.376447 -1.014682 -1.742134 3 6 0 -2.551363 0.135117 -1.742134 4 1 0 -3.192496 1.035345 -1.742134 5 6 0 -1.222621 0.266372 -1.742134 6 1 0 -0.534860 -0.589000 -1.742134 7 6 0 -2.726000 -2.336383 -1.742134 8 1 0 -1.641395 -2.504584 -1.742134 9 1 0 -0.736900 1.250857 -1.742134 10 1 0 -3.335987 -3.249095 -1.742134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105189 0.000000 3 C 1.449491 2.157075 0.000000 4 H 2.157044 2.367351 1.105198 0.000000 5 C 2.477862 3.404074 1.335209 2.114646 0.000000 6 H 2.792400 3.865100 2.142575 3.114728 1.097578 7 C 1.335006 2.114443 2.477663 3.403846 3.005742 8 H 2.142376 3.114534 2.792143 3.864843 2.802422 9 H 3.474165 4.287070 2.130059 2.465035 1.097786 10 H 2.129861 2.464784 3.473979 4.286842 4.101808 6 7 8 9 10 6 H 0.000000 7 C 2.802578 0.000000 8 H 2.212212 1.097571 0.000000 9 H 1.850917 4.101806 3.862829 0.000000 10 H 3.862955 1.097782 1.850929 5.196616 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 -0.900962 0.210343 0.000000 2 1 0 -1.973813 -0.055050 0.000000 3 6 0 0.000000 -0.925126 0.000000 4 1 0 -0.502362 -1.909553 0.000000 5 6 0 1.333636 -0.860344 0.000000 6 1 0 1.888692 0.086540 0.000000 7 6 0 -0.534757 1.494140 0.000000 8 1 0 0.513514 1.819390 0.000000 9 1 0 1.958317 -1.763067 0.000000 10 1 0 -1.271851 2.307663 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7768717 5.8962925 4.5928751 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 70.0079490478 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\cis_butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.487972468020E-01 A.U. after 2 cycles NFock= 1 Conv=0.66D-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=3.88D-01 Max=2.86D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.90D-02 Max=2.58D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.00D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=7.39D-04 Max=2.71D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.92D-05 Max=3.62D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=6.95D-06 Max=3.67D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=8.30D-07 Max=3.09D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 2 RMS=8.63D-08 Max=2.81D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=9.33D-09 Max=3.22D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 35.27 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 -- -1.32733 -1.12528 -0.88833 -0.70108 -0.61966 Alpha occ. eigenvalues -- -0.55139 -0.51389 -0.44834 -0.44170 -0.43756 Alpha occ. eigenvalues -- -0.34380 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14489 0.14522 0.15734 Alpha virt. eigenvalues -- 0.16931 0.18712 0.18931 0.20813 0.21074 Alpha virt. eigenvalues -- 0.21979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136293 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880325 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136315 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.880320 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.208007 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888007 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.207999 0.000000 0.000000 0.000000 8 H 0.000000 0.888010 0.000000 0.000000 9 H 0.000000 0.000000 0.887358 0.000000 10 H 0.000000 0.000000 0.000000 0.887366 Mulliken charges: 1 1 C -0.136293 2 H 0.119675 3 C -0.136315 4 H 0.119680 5 C -0.208007 6 H 0.111993 7 C -0.207999 8 H 0.111990 9 H 0.112642 10 H 0.112634 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016618 3 C -0.016635 5 C 0.016628 7 C 0.016625 APT charges: 1 1 C -0.085593 2 H 0.093357 3 C -0.085639 4 H 0.093359 5 C -0.194285 6 H 0.082149 7 C -0.194284 8 H 0.082144 9 H 0.104399 10 H 0.104391 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007764 3 C 0.007721 5 C -0.007736 7 C -0.007749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0326 Y= 0.0258 Z= 0.0000 Tot= 0.0416 N-N= 7.000794904777D+01 E-N=-1.117225278699D+02 KE=-1.339903543456D+01 Symmetry A' KE=-1.198986168360D+01 Symmetry A" KE=-1.409173750965D+00 Exact polarizability: 48.198 -5.709 50.851 0.000 0.000 6.766 Approx polarizability: 34.168 -0.582 34.429 0.000 0.000 4.951 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 --- -40.5149 -7.8103 -0.0190 -0.0003 0.0143 2.7296 Low frequencies --- 8.6386 312.6367 485.2159 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.2217826 0.2294270 4.3399805 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 -- -40.3664 312.6366 485.2158 Red. masses -- 1.4864 2.6019 1.1396 Frc consts -- 0.0014 0.1498 0.1581 IR Inten -- 0.0000 0.0338 7.9134 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.08 0.06 0.00 0.00 0.00 0.07 2 1 0.00 0.00 0.49 0.10 -0.07 0.00 0.00 0.00 -0.22 3 6 0.00 0.00 -0.12 0.08 0.06 0.00 0.00 0.00 0.07 4 1 0.00 0.00 -0.49 -0.05 0.11 0.00 0.00 0.00 -0.22 5 6 0.00 0.00 0.08 0.09 -0.23 0.00 0.00 0.00 -0.04 6 1 0.00 0.00 0.47 0.31 -0.37 0.00 0.00 0.00 0.38 7 6 0.00 0.00 -0.08 -0.21 0.14 0.00 0.00 0.00 -0.04 8 1 0.00 0.00 -0.47 -0.29 0.39 0.00 0.00 0.00 0.38 9 1 0.00 0.00 -0.12 -0.14 -0.40 0.00 0.00 0.00 -0.55 10 1 0.00 0.00 0.12 -0.42 -0.05 0.00 0.00 0.00 -0.55 4 5 6 A' A" A" Frequencies -- 587.8149 695.4337 942.3897 Red. masses -- 2.1424 1.3098 1.1493 Frc consts -- 0.4361 0.3732 0.6014 IR Inten -- 0.2945 0.0000 40.0669 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.02 0.00 0.00 0.00 -0.12 0.00 0.00 -0.08 2 1 0.17 0.11 0.00 0.00 0.00 -0.14 0.00 0.00 0.62 3 6 -0.07 -0.20 0.00 0.00 0.00 0.12 0.00 0.00 -0.08 4 1 -0.14 -0.14 0.00 0.00 0.00 0.14 0.00 0.00 0.62 5 6 -0.09 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 6 1 -0.46 0.25 0.00 0.00 0.00 0.39 0.00 0.00 0.27 7 6 0.00 0.09 0.00 0.00 0.00 0.01 0.00 0.00 0.02 8 1 -0.14 0.50 0.00 0.00 0.00 -0.39 0.00 0.00 0.27 9 1 0.25 0.27 0.00 0.00 0.00 -0.56 0.00 0.00 -0.19 10 1 -0.32 -0.18 0.00 0.00 0.00 0.56 0.00 0.00 -0.19 7 8 9 A' A" A" Frequencies -- 958.8514 997.2980 1051.1286 Red. masses -- 1.3902 1.4272 1.3837 Frc consts -- 0.7530 0.8363 0.9007 IR Inten -- 0.0226 0.0000 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 0.00 0.00 -0.14 0.00 0.00 0.05 2 1 0.00 0.09 0.00 0.00 0.00 0.65 0.00 0.00 -0.02 3 6 -0.03 0.05 0.00 0.00 0.00 0.14 0.00 0.00 -0.05 4 1 0.09 -0.02 0.00 0.00 0.00 -0.65 0.00 0.00 0.02 5 6 -0.05 0.10 0.00 0.00 0.00 -0.01 0.00 0.00 0.12 6 1 0.36 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.50 7 6 0.09 -0.08 0.00 0.00 0.00 0.01 0.00 0.00 -0.12 8 1 -0.08 0.39 0.00 0.00 0.00 0.23 0.00 0.00 0.50 9 1 -0.51 -0.24 0.00 0.00 0.00 0.02 0.00 0.00 -0.48 10 1 -0.34 -0.44 0.00 0.00 0.00 -0.02 0.00 0.00 0.48 10 11 12 A" A' A' Frequencies -- 1054.9894 1085.6014 1187.7254 Red. masses -- 1.3389 1.6557 1.4569 Frc consts -- 0.8780 1.1497 1.2109 IR Inten -- 91.8698 2.8807 0.0541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.12 -0.01 0.00 -0.12 0.03 0.00 2 1 0.00 0.00 -0.02 0.16 -0.20 0.00 -0.26 0.59 0.00 3 6 0.00 0.00 -0.03 -0.02 -0.12 0.00 0.00 -0.13 0.00 4 1 0.00 0.00 -0.02 0.16 -0.20 0.00 0.52 -0.38 0.00 5 6 0.00 0.00 0.12 -0.05 0.12 0.00 0.06 0.00 0.00 6 1 0.00 0.00 -0.50 0.36 -0.16 0.00 0.22 -0.10 0.00 7 6 0.00 0.00 0.12 -0.10 0.07 0.00 0.02 0.06 0.00 8 1 0.00 0.00 -0.50 0.07 -0.39 0.00 -0.05 0.23 0.00 9 1 0.00 0.00 -0.49 -0.46 -0.20 0.00 0.07 -0.01 0.00 10 1 0.00 0.00 -0.48 0.30 0.40 0.00 0.00 0.07 0.00 13 14 15 A' A' A' Frequencies -- 1289.2156 1357.4683 1401.8778 Red. masses -- 1.1415 1.4170 1.0915 Frc consts -- 1.1178 1.5384 1.2638 IR Inten -- 0.0490 0.0004 0.9370 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.11 -0.03 0.00 0.01 0.05 0.00 2 1 -0.14 0.65 0.00 -0.03 0.53 0.00 0.05 -0.12 0.00 3 6 0.01 -0.04 0.00 0.00 0.12 0.00 -0.05 0.00 0.00 4 1 -0.61 0.28 0.00 0.51 -0.15 0.00 0.10 -0.08 0.00 5 6 0.05 0.04 0.00 -0.05 -0.05 0.00 -0.04 -0.01 0.00 6 1 0.21 -0.05 0.00 -0.39 0.16 0.00 0.41 -0.25 0.00 7 6 -0.05 -0.04 0.00 -0.06 -0.04 0.00 0.01 0.04 0.00 8 1 0.00 -0.21 0.00 0.06 -0.42 0.00 0.15 -0.45 0.00 9 1 0.03 0.02 0.00 -0.12 -0.07 0.00 0.41 0.29 0.00 10 1 -0.03 -0.02 0.00 -0.10 -0.10 0.00 -0.38 -0.33 0.00 16 17 18 A' A' A' Frequencies -- 1451.4524 1836.2716 1866.7962 Red. masses -- 1.3880 7.6702 9.5401 Frc consts -- 1.7229 15.2381 19.5884 IR Inten -- 4.1939 0.9004 0.4522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.00 -0.10 -0.39 0.00 -0.03 0.51 0.00 2 1 -0.02 -0.13 0.00 -0.23 0.20 0.00 0.13 0.08 0.00 3 6 0.05 -0.09 0.00 0.41 0.01 0.00 0.48 -0.15 0.00 4 1 -0.13 0.01 0.00 -0.14 0.27 0.00 0.11 0.10 0.00 5 6 0.08 0.02 0.00 -0.37 -0.02 0.00 -0.36 0.00 0.00 6 1 -0.35 0.26 0.00 -0.03 -0.23 0.00 -0.03 -0.22 0.00 7 6 0.04 0.08 0.00 0.10 0.35 0.00 -0.09 -0.36 0.00 8 1 0.17 -0.40 0.00 0.23 -0.02 0.00 -0.23 0.02 0.00 9 1 -0.41 -0.32 0.00 -0.05 0.22 0.00 -0.11 0.16 0.00 10 1 -0.41 -0.33 0.00 -0.20 0.09 0.00 0.13 -0.15 0.00 19 20 21 A' A' A' Frequencies -- 3141.7285 3149.7760 3178.3100 Red. masses -- 1.0755 1.0807 1.1033 Frc consts -- 6.2544 6.3169 6.5667 IR Inten -- 0.1990 15.5249 9.8522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.00 -0.05 -0.02 0.00 0.02 0.00 0.00 2 1 0.64 0.16 0.00 0.61 0.15 0.00 -0.22 -0.06 0.00 3 6 0.02 0.05 0.00 -0.03 -0.04 0.00 -0.01 -0.02 0.00 4 1 -0.31 -0.59 0.00 0.28 0.56 0.00 0.11 0.21 0.00 5 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 6 1 0.10 0.16 0.00 -0.13 -0.20 0.00 0.25 0.39 0.00 7 6 0.02 0.00 0.00 0.03 0.00 0.00 0.06 -0.02 0.00 8 1 -0.18 -0.06 0.00 -0.23 -0.08 0.00 -0.43 -0.15 0.00 9 1 -0.08 0.11 0.00 0.12 -0.16 0.00 -0.29 0.39 0.00 10 1 -0.09 0.10 0.00 -0.13 0.16 0.00 -0.30 0.36 0.00 22 23 24 A' A' A' Frequencies -- 3180.3000 3214.3085 3215.8662 Red. masses -- 1.1040 1.0541 1.0532 Frc consts -- 6.5787 6.4167 6.4173 IR Inten -- 19.1814 40.7920 18.2198 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.31 -0.08 0.00 0.04 0.01 0.00 0.02 0.01 0.00 3 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.15 -0.28 0.00 -0.02 -0.03 0.00 0.01 0.02 0.00 5 6 0.00 0.06 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 6 1 -0.24 -0.37 0.00 -0.25 -0.44 0.00 0.23 0.42 0.00 7 6 0.06 -0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 8 1 -0.43 -0.15 0.00 0.47 0.14 0.00 0.48 0.14 0.00 9 1 0.26 -0.34 0.00 -0.28 0.42 0.00 0.27 -0.41 0.00 10 1 -0.29 0.35 0.00 -0.33 0.35 0.00 -0.36 0.38 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 -- 86.86299 306.08068 392.94367 X -0.62163 0.78331 0.00000 Y 0.78331 0.62163 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99713 0.28298 0.22042 Rotational constants (GHZ): 20.77687 5.89629 4.59288 1 imaginary frequencies ignored. Zero-point vibrational energy 225151.9 (Joules/Mol) 53.81259 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 449.81 698.12 845.73 1000.57 1355.89 (Kelvin) 1379.57 1434.89 1512.34 1517.89 1561.94 1708.87 1854.89 1953.09 2016.99 2088.31 2641.98 2685.90 4520.24 4531.82 4572.87 4575.74 4624.67 4626.91 Zero-point correction= 0.085756 (Hartree/Particle) Thermal correction to Energy= 0.089776 Thermal correction to Enthalpy= 0.090720 Thermal correction to Gibbs Free Energy= 0.059721 Sum of electronic and zero-point Energies= 0.134553 Sum of electronic and thermal Energies= 0.138573 Sum of electronic and thermal Enthalpies= 0.139517 Sum of electronic and thermal Free Energies= 0.108518 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.335 13.702 65.243 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.861 Vibrational 54.558 7.740 3.498 Vibration 1 0.701 1.650 1.348 Vibration 2 0.841 1.283 0.696 Vibration 3 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.339091D-27 -27.469684 -63.251285 Total V=0 0.944437D+12 11.975173 27.573854 Vib (Bot) 0.593413D-39 -39.226643 -90.322683 Vib (Bot) 1 0.603905D+00 -0.219032 -0.504339 Vib (Bot) 2 0.343140D+00 -0.464529 -1.069618 Vib (Bot) 3 0.257203D+00 -0.589724 -1.357889 Vib (V=0) 0.165278D+01 0.218214 0.502456 Vib (V=0) 1 0.128403D+01 0.108575 0.250003 Vib (V=0) 2 0.110642D+01 0.043920 0.101129 Vib (V=0) 3 0.106228D+01 0.026237 0.060413 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.365887D+05 4.563347 10.507495 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030110 0.000078387 0.000000000 2 1 -0.000040762 0.000035251 0.000000000 3 6 0.000213463 -0.000009989 0.000000000 4 1 -0.000029656 0.000014213 0.000000000 5 6 -0.000169373 0.000059904 0.000000000 6 1 -0.000007698 -0.000036631 0.000000000 7 6 -0.000026515 -0.000142624 0.000000000 8 1 0.000040381 0.000011185 0.000000000 9 1 -0.000026049 -0.000029640 0.000000000 10 1 0.000016100 0.000019943 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213463 RMS 0.000062020 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000202762 RMS 0.000045307 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 --- -0.00022 0.01985 0.02155 0.02731 0.02791 Eigenvalues --- 0.04940 0.04973 0.09811 0.10008 0.11304 Eigenvalues --- 0.11707 0.12309 0.12545 0.15952 0.20769 Eigenvalues --- 0.35393 0.35413 0.35912 0.36038 0.37611 Eigenvalues --- 0.37627 0.52723 0.81872 0.84172 Eigenvalue 1 is -2.16D-04 should be greater than 0.000000 Eigenvector: D4 D3 D2 D1 D11 1 0.51763 0.49949 0.49948 0.48135 0.02220 D5 D12 D6 D8 D10 1 0.02219 0.01182 0.01182 -0.00721 -0.00719 Angle between quadratic step and forces= 46.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016928 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.90D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08850 0.00004 0.00000 0.00013 0.00013 2.08863 R2 2.73914 -0.00001 0.00000 0.00000 0.00000 2.73914 R3 2.52280 0.00011 0.00000 0.00012 0.00012 2.52292 R4 2.08852 0.00003 0.00000 0.00011 0.00011 2.08863 R5 2.52318 -0.00020 0.00000 -0.00026 -0.00026 2.52292 R6 2.07412 0.00002 0.00000 0.00010 0.00010 2.07423 R7 2.07452 -0.00004 0.00000 -0.00012 -0.00012 2.07440 R8 2.07411 0.00004 0.00000 0.00012 0.00012 2.07423 R9 2.07451 -0.00003 0.00000 -0.00011 -0.00011 2.07440 A1 1.99904 -0.00005 0.00000 -0.00030 -0.00030 1.99874 A2 2.09117 0.00002 0.00000 0.00016 0.00016 2.09133 A3 2.19297 0.00003 0.00000 0.00014 0.00014 2.19312 A4 1.99898 -0.00002 0.00000 -0.00025 -0.00025 1.99874 A5 2.19301 0.00001 0.00000 0.00011 0.00011 2.19312 A6 2.09119 0.00001 0.00000 0.00014 0.00014 2.09133 A7 2.14954 -0.00003 0.00000 -0.00030 -0.00030 2.14924 A8 2.12759 0.00001 0.00000 0.00010 0.00010 2.12770 A9 2.00605 0.00003 0.00000 0.00019 0.00019 2.00625 A10 2.14952 -0.00003 0.00000 -0.00028 -0.00028 2.14924 A11 2.12757 0.00002 0.00000 0.00012 0.00012 2.12770 A12 2.00609 0.00001 0.00000 0.00015 0.00015 2.00625 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000628 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-7.247633D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1052 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4495 -DE/DX = 0.0 ! ! R3 R(1,7) 1.335 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.1052 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3352 -DE/DX = -0.0002 ! ! R6 R(5,6) 1.0976 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0978 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0976 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0978 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.5366 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8153 -DE/DX = 0.0 ! ! A3 A(3,1,7) 125.6481 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.5334 -DE/DX = 0.0 ! ! A5 A(1,3,5) 125.65 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.8166 -DE/DX = 0.0 ! ! A7 A(3,5,6) 123.1595 -DE/DX = 0.0 ! ! A8 A(3,5,9) 121.9021 -DE/DX = 0.0 ! ! A9 A(6,5,9) 114.9384 -DE/DX = 0.0 ! ! A10 A(1,7,8) 123.1586 -DE/DX = 0.0 ! ! A11 A(1,7,10) 121.9009 -DE/DX = 0.0 ! ! A12 A(8,7,10) 114.9405 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,7,10) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,7,10) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 0.0 -DE/DX = 0.0 ! ! D10 D(1,3,5,9) 180.0 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 180.0 -DE/DX = 0.0 ! ! D12 D(4,3,5,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RAM1|ZDO|C4H6|KFL13|13-Dec-2015|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-3.276294583,-1.1200705912,-1.74213394|H,-4.37644 70638,-1.0146816502,-1.74213394|C,-2.5513625575,0.1351173175,-1.742133 94|H,-3.1924960838,1.0353451759,-1.74213394|C,-1.2226207327,0.26637236 92,-1.74213394|H,-0.5348599063,-0.589000072,-1.74213394|C,-2.726000431 4,-2.3363832011,-1.74213394|H,-1.6413946532,-2.5045839605,-1.74213394| H,-0.7368997517,1.2508568718,-1.74213394|H,-3.3359869566,-3.2490950095 ,-1.74213394||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0487972|RMSD=6. 629e-010|RMSF=6.202e-005|ZeroPoint=0.0857558|Thermal=0.089776|Dipole=0 .0141658,-0.0081802,0.|DipoleDeriv=-0.0137434,0.1282356,0.,0.0751446,- 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 13 12:15:07 2015.