Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 254648. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Al der\Final Reaction\reactant2_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 1.56823 0.97775 -0.00289 C 1.92453 2.26004 0.00373 C 0.63554 3.08888 0.03565 O -0.53593 2.25377 -0.1352 H 2.22826 0.13563 -0.0129 H 2.92441 2.64099 0.00005 C 0.03634 0.93242 0.02451 O -0.63891 -0.11941 0.17033 O 0.59932 4.33684 0.19336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3309 estimate D2E/DX2 ! ! R2 R(1,5) 1.07 estimate D2E/DX2 ! ! R3 R(1,7) 1.5328 estimate D2E/DX2 ! ! R4 R(2,3) 1.5328 estimate D2E/DX2 ! ! R5 R(2,6) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.4488 estimate D2E/DX2 ! ! R7 R(3,9) 1.2584 estimate D2E/DX2 ! ! R8 R(4,7) 1.4488 estimate D2E/DX2 ! ! R9 R(7,8) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,5) 126.3835 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.2152 estimate D2E/DX2 ! ! A3 A(5,1,7) 126.3972 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.2152 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.3835 estimate D2E/DX2 ! ! A6 A(3,2,6) 126.3972 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.4582 estimate D2E/DX2 ! ! A8 A(2,3,9) 124.2679 estimate D2E/DX2 ! ! A9 A(4,3,9) 124.2738 estimate D2E/DX2 ! ! A10 A(3,4,7) 101.1473 estimate D2E/DX2 ! ! A11 A(1,7,4) 111.4582 estimate D2E/DX2 ! ! A12 A(1,7,8) 124.2679 estimate D2E/DX2 ! ! A13 A(4,7,8) 124.2738 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -179.2941 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(7,1,2,6) 179.2941 estimate D2E/DX2 ! ! D5 D(2,1,7,4) 7.8256 estimate D2E/DX2 ! ! D6 D(2,1,7,8) -172.0267 estimate D2E/DX2 ! ! D7 D(5,1,7,4) -172.8804 estimate D2E/DX2 ! ! D8 D(5,1,7,8) 7.2674 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -7.8256 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 172.0267 estimate D2E/DX2 ! ! D11 D(6,2,3,4) 172.8804 estimate D2E/DX2 ! ! D12 D(6,2,3,9) -7.2674 estimate D2E/DX2 ! ! D13 D(2,3,4,7) 11.8171 estimate D2E/DX2 ! ! D14 D(9,3,4,7) -168.0351 estimate D2E/DX2 ! ! D15 D(3,4,7,1) -11.8171 estimate D2E/DX2 ! ! D16 D(3,4,7,8) 168.0351 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.568227 0.977746 -0.002894 2 6 0 1.924531 2.260037 0.003733 3 6 0 0.635544 3.088882 0.035654 4 8 0 -0.535929 2.253767 -0.135200 5 1 0 2.228261 0.135632 -0.012895 6 1 0 2.924413 2.640989 0.000052 7 6 0 0.036338 0.932418 0.024511 8 8 0 -0.638913 -0.119411 0.170329 9 8 0 0.599323 4.336836 0.193357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330890 0.000000 3 C 2.308307 1.532805 0.000000 4 O 2.464388 2.464388 1.448778 0.000000 5 H 1.070000 2.146072 3.355710 3.484566 0.000000 6 H 2.146072 1.070000 2.332551 3.484566 2.600309 7 C 1.532805 2.308307 2.238193 1.448778 2.332551 8 O 2.470876 3.501539 3.454783 2.394979 2.884320 9 O 3.501539 2.470876 1.258400 2.394979 4.510664 6 7 8 9 6 H 0.000000 7 C 3.355710 0.000000 8 O 4.510664 1.258400 0.000000 9 O 2.884320 3.454783 4.625137 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447826 1.202450 0.665445 2 6 0 -0.447826 1.202450 -0.665445 3 6 0 0.081530 -0.162641 -1.119097 4 8 0 0.578670 -0.936871 0.000000 5 1 0 -0.769141 2.001700 1.300154 6 1 0 -0.769141 2.001700 -1.300154 7 6 0 0.081530 -0.162641 1.119097 8 8 0 0.081530 -0.561634 2.312569 9 8 0 0.081530 -0.561634 -2.312569 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3897424 2.3360299 1.7242743 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 174.8926022367 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= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") Virtual (A") (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=890489. 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= 17 J= 13 Cut=1.00D-07 Err=7.60D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.940299865406E-01 A.U. after 15 cycles NFock= 14 Conv=0.20D-08 -V/T= 0.9960 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.52664 -1.42769 -1.37527 -1.28921 -0.96817 Alpha occ. eigenvalues -- -0.85697 -0.83362 -0.69214 -0.65117 -0.64242 Alpha occ. eigenvalues -- -0.60767 -0.58016 -0.56632 -0.54659 -0.48329 Alpha occ. eigenvalues -- -0.44841 -0.44570 -0.44150 Alpha virt. eigenvalues -- -0.05721 0.01560 0.02556 0.02683 0.04972 Alpha virt. eigenvalues -- 0.08042 0.12438 0.12602 0.13904 0.15757 Alpha virt. eigenvalues -- 0.19559 0.19906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.152911 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152911 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.701945 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.193107 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809404 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809404 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 C 3.701945 0.000000 0.000000 8 O 0.000000 6.239187 0.000000 9 O 0.000000 0.000000 6.239187 Mulliken charges: 1 1 C -0.152911 2 C -0.152911 3 C 0.298055 4 O -0.193107 5 H 0.190596 6 H 0.190596 7 C 0.298055 8 O -0.239187 9 O -0.239187 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037685 2 C 0.037685 3 C 0.298055 4 O -0.193107 7 C 0.298055 8 O -0.239187 9 O -0.239187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2780 Y= 3.7911 Z= 0.0000 Tot= 4.0007 N-N= 1.748926022367D+02 E-N=-2.976708507640D+02 KE=-2.353655288146D+01 Symmetry A' KE=-1.458147199099D+01 Symmetry A" KE=-8.955080890476D+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 -0.038098952 0.007408580 0.000865632 2 6 -0.036461881 0.013300180 0.000896077 3 6 0.012749367 0.067128366 0.001384741 4 8 0.064842703 -0.018125680 0.020927993 5 1 0.000356939 -0.018305768 -0.000149675 6 1 0.009749855 0.015498085 0.000025010 7 6 -0.023712463 -0.064092910 0.000706642 8 8 0.028833814 0.083335647 -0.011890302 9 8 -0.018259382 -0.086146499 -0.012766118 ------------------------------------------------------------------- Cartesian Forces: Max 0.086146499 RMS 0.035398520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086505663 RMS 0.026248004 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00549 0.00564 0.00808 0.01357 0.01515 Eigenvalues --- 0.02070 0.15997 0.15999 0.22616 0.24612 Eigenvalues --- 0.25000 0.25000 0.28204 0.29069 0.36973 Eigenvalues --- 0.37230 0.37230 0.37312 0.56932 0.80209 Eigenvalues --- 0.80209 RFO step: Lambda=-4.97796025D-02 EMin= 5.49489427D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.889 Iteration 1 RMS(Cart)= 0.06465089 RMS(Int)= 0.00323408 Iteration 2 RMS(Cart)= 0.00351518 RMS(Int)= 0.00091466 Iteration 3 RMS(Cart)= 0.00000765 RMS(Int)= 0.00091464 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091464 ClnCor: largest displacement from symmetrization is 2.33D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51502 0.02770 0.00000 0.04168 0.04125 2.55627 R2 2.02201 0.01463 0.00000 0.03082 0.03082 2.05282 R3 2.89658 -0.02986 0.00000 -0.07588 -0.07601 2.82057 R4 2.89658 -0.02986 0.00000 -0.07588 -0.07601 2.82057 R5 2.02201 0.01463 0.00000 0.03082 0.03082 2.05282 R6 2.73779 -0.04305 0.00000 -0.09207 -0.09173 2.64607 R7 2.37803 -0.08651 0.00000 -0.09029 -0.09029 2.28774 R8 2.73779 -0.04305 0.00000 -0.09207 -0.09173 2.64607 R9 2.37803 -0.08651 0.00000 -0.09029 -0.09029 2.28774 A1 2.20581 0.01301 0.00000 0.04671 0.04720 2.25301 A2 1.87126 -0.00370 0.00000 0.00122 0.00014 1.87140 A3 2.20605 -0.00929 0.00000 -0.04776 -0.04726 2.15878 A4 1.87126 -0.00370 0.00000 0.00122 0.00014 1.87140 A5 2.20581 0.01301 0.00000 0.04671 0.04720 2.25301 A6 2.20605 -0.00929 0.00000 -0.04776 -0.04726 2.15878 A7 1.94531 -0.01193 0.00000 -0.03626 -0.03659 1.90872 A8 2.16888 0.03073 0.00000 0.09155 0.09144 2.26032 A9 2.16899 -0.01881 0.00000 -0.05537 -0.05536 2.11363 A10 1.76535 0.03224 0.00000 0.08384 0.08475 1.85010 A11 1.94531 -0.01193 0.00000 -0.03626 -0.03659 1.90872 A12 2.16888 0.03073 0.00000 0.09155 0.09144 2.26032 A13 2.16899 -0.01881 0.00000 -0.05537 -0.05536 2.11363 D1 -3.12927 -0.00196 0.00000 -0.01411 -0.01361 3.14031 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.12927 0.00196 0.00000 0.01411 0.01361 -3.14031 D5 0.13658 -0.00429 0.00000 -0.04005 -0.03854 0.09805 D6 -3.00243 -0.00185 0.00000 -0.00830 -0.00639 -3.00882 D7 -3.01733 -0.00213 0.00000 -0.02508 -0.02501 -3.04235 D8 0.12684 0.00031 0.00000 0.00667 0.00713 0.13397 D9 -0.13658 0.00429 0.00000 0.04005 0.03854 -0.09805 D10 3.00243 0.00185 0.00000 0.00830 0.00639 3.00882 D11 3.01733 0.00213 0.00000 0.02508 0.02501 3.04235 D12 -0.12684 -0.00031 0.00000 -0.00667 -0.00713 -0.13397 D13 0.20625 -0.00219 0.00000 -0.05038 -0.05025 0.15600 D14 -2.93277 0.00016 0.00000 -0.01889 -0.02153 -2.95430 D15 -0.20625 0.00219 0.00000 0.05038 0.05025 -0.15600 D16 2.93277 -0.00016 0.00000 0.01889 0.02153 2.95430 Item Value Threshold Converged? Maximum Force 0.086506 0.000450 NO RMS Force 0.026248 0.000300 NO Maximum Displacement 0.188936 0.001800 NO RMS Displacement 0.065136 0.001200 NO Predicted change in Energy=-2.708642D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.560503 0.968543 0.001331 2 6 0 1.922651 2.271865 0.008066 3 6 0 0.667509 3.079184 0.033749 4 8 0 -0.435949 2.225738 -0.087401 5 1 0 2.189418 0.082996 -0.017051 6 1 0 2.918303 2.706155 -0.003496 7 6 0 0.068729 0.924253 0.022613 8 8 0 -0.671873 -0.025119 0.148311 9 8 0 0.522503 4.273279 0.170524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352718 0.000000 3 C 2.292007 1.492583 0.000000 4 O 2.360981 2.360981 1.400238 0.000000 5 H 1.086308 2.205208 3.360942 3.389520 0.000000 6 H 2.205208 1.086308 2.281800 3.389520 2.722576 7 C 1.492583 2.292007 2.236602 1.400238 2.281800 8 O 2.447952 3.468048 3.382863 2.275429 2.868104 9 O 3.468048 2.447952 1.210619 2.275429 4.513564 6 7 8 9 6 H 0.000000 7 C 3.360942 0.000000 8 O 4.513564 1.210619 0.000000 9 O 2.868104 3.382863 4.461306 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311440 1.235131 0.676359 2 6 0 -0.311440 1.235131 -0.676359 3 6 0 0.057533 -0.141949 -1.118301 4 8 0 0.397947 -0.912784 0.000000 5 1 0 -0.528613 2.049854 1.361288 6 1 0 -0.528613 2.049854 -1.361288 7 6 0 0.057533 -0.141949 1.118301 8 8 0 0.057533 -0.619726 2.230653 9 8 0 0.057533 -0.619726 -2.230653 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5968397 2.4698047 1.8062523 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.3739109152 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= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998505 0.000000 0.000000 0.054663 Ang= 6.27 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (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=890489. 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= 17 J= 2 Cut=1.00D-07 Err=2.66D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.117599020641 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9951 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 0.009331586 0.012630482 -0.000530590 2 6 0.001479465 -0.015628258 -0.000676620 3 6 0.017869198 0.004074328 -0.001455902 4 8 -0.009023843 0.002479691 0.005364459 5 1 -0.000933892 -0.003808496 0.000340997 6 1 0.001163818 0.003740882 0.000380009 7 6 0.013209702 -0.012694579 -0.001542557 8 8 -0.019226216 -0.005035507 -0.000989706 9 8 -0.013869817 0.014241458 -0.000890091 ------------------------------------------------------------------- Cartesian Forces: Max 0.019226216 RMS 0.008838348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016660863 RMS 0.006828873 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.36D-02 DEPred=-2.71D-02 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 5.0454D-01 9.5189D-01 Trust test= 8.70D-01 RLast= 3.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00518 0.00537 0.00806 0.01397 0.01578 Eigenvalues --- 0.02157 0.15783 0.16000 0.21105 0.22681 Eigenvalues --- 0.24753 0.24984 0.28248 0.30337 0.37112 Eigenvalues --- 0.37230 0.37468 0.42165 0.56786 0.80209 Eigenvalues --- 1.01211 RFO step: Lambda=-7.05939165D-03 EMin= 5.18465446D-03 Quartic linear search produced a step of 0.01831. Iteration 1 RMS(Cart)= 0.05580318 RMS(Int)= 0.00354096 Iteration 2 RMS(Cart)= 0.00450701 RMS(Int)= 0.00104184 Iteration 3 RMS(Cart)= 0.00001528 RMS(Int)= 0.00104172 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00104172 ClnCor: largest displacement from symmetrization is 3.21D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55627 0.00183 0.00076 0.00582 0.00694 2.56321 R2 2.05282 0.00256 0.00056 0.00947 0.01004 2.06286 R3 2.82057 0.00920 -0.00139 0.02412 0.02284 2.84341 R4 2.82057 0.00920 -0.00139 0.02412 0.02284 2.84341 R5 2.05282 0.00256 0.00056 0.00947 0.01004 2.06286 R6 2.64607 0.00746 -0.00168 0.01246 0.01048 2.65655 R7 2.28774 0.01561 -0.00165 0.01138 0.00973 2.29747 R8 2.64607 0.00746 -0.00168 0.01246 0.01048 2.65655 R9 2.28774 0.01561 -0.00165 0.01138 0.00973 2.29747 A1 2.25301 0.00172 0.00086 0.01608 0.01759 2.27060 A2 1.87140 0.00265 0.00000 0.01208 0.01065 1.88205 A3 2.15878 -0.00437 -0.00087 -0.02818 -0.02841 2.13037 A4 1.87140 0.00265 0.00000 0.01208 0.01065 1.88205 A5 2.25301 0.00172 0.00086 0.01608 0.01759 2.27060 A6 2.15878 -0.00437 -0.00087 -0.02818 -0.02841 2.13037 A7 1.90872 -0.00548 -0.00067 -0.02038 -0.02308 1.88564 A8 2.26032 0.01666 0.00167 0.07099 0.07366 2.33398 A9 2.11363 -0.01119 -0.00101 -0.05067 -0.05063 2.06300 A10 1.85010 0.00605 0.00155 0.04100 0.03897 1.88907 A11 1.90872 -0.00548 -0.00067 -0.02038 -0.02308 1.88564 A12 2.26032 0.01666 0.00167 0.07099 0.07366 2.33398 A13 2.11363 -0.01119 -0.00101 -0.05067 -0.05063 2.06300 D1 3.14031 -0.00069 -0.00025 -0.01895 -0.01880 3.12151 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14031 0.00069 0.00025 0.01895 0.01880 -3.12151 D5 0.09805 -0.00155 -0.00071 -0.08397 -0.08331 0.01474 D6 -3.00882 -0.00109 -0.00012 -0.08076 -0.07989 -3.08870 D7 -3.04235 -0.00091 -0.00046 -0.06633 -0.06638 -3.10872 D8 0.13397 -0.00045 0.00013 -0.06312 -0.06296 0.07102 D9 -0.09805 0.00155 0.00071 0.08397 0.08331 -0.01474 D10 3.00882 0.00109 0.00012 0.08076 0.07989 3.08870 D11 3.04235 0.00091 0.00046 0.06633 0.06638 3.10872 D12 -0.13397 0.00045 -0.00013 0.06312 0.06296 -0.07102 D13 0.15600 -0.00197 -0.00092 -0.13058 -0.13206 0.02394 D14 -2.95430 -0.00220 -0.00039 -0.13047 -0.13207 -3.08637 D15 -0.15600 0.00197 0.00092 0.13058 0.13206 -0.02394 D16 2.95430 0.00220 0.00039 0.13047 0.13207 3.08637 Item Value Threshold Converged? Maximum Force 0.016661 0.000450 NO RMS Force 0.006829 0.000300 NO Maximum Displacement 0.216127 0.001800 NO RMS Displacement 0.056279 0.001200 NO Predicted change in Energy=-4.080620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.579525 0.961299 0.011351 2 6 0 1.942656 2.268161 0.018104 3 6 0 0.686050 3.095481 0.040678 4 8 0 -0.412713 2.218691 0.026968 5 1 0 2.195440 0.060603 -0.020740 6 1 0 2.935024 2.722266 -0.006985 7 6 0 0.076186 0.900662 0.029336 8 8 0 -0.727612 -0.010187 0.077856 9 8 0 0.467239 4.289920 0.100077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356391 0.000000 3 C 2.313848 1.504669 0.000000 4 O 2.355905 2.355905 1.405784 0.000000 5 H 1.091620 2.222323 3.390062 3.385570 0.000000 6 H 2.222323 1.091620 2.280230 3.385570 2.762539 7 C 1.504669 2.313848 2.278002 1.405784 2.280230 8 O 2.504214 3.510665 3.412477 2.251588 2.925571 9 O 3.510665 2.504214 1.215768 2.251588 4.570383 6 7 8 9 6 H 0.000000 7 C 3.390062 0.000000 8 O 4.570383 1.215768 0.000000 9 O 2.925571 3.412477 4.463080 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102184 1.295751 0.678196 2 6 0 -0.102184 1.295751 -0.678196 3 6 0 0.022547 -0.131179 -1.139001 4 8 0 0.113905 -0.950055 0.000000 5 1 0 -0.158178 2.128929 1.381270 6 1 0 -0.158178 2.128929 -1.381270 7 6 0 0.022547 -0.131179 1.139001 8 8 0 0.022547 -0.664517 2.231540 9 8 0 0.022547 -0.664517 -2.231540 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4165276 2.4607206 1.7793274 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.8608583988 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= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996149 0.000000 0.000000 0.087681 Ang= 10.06 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (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=890489. 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= 17 J= 2 Cut=1.00D-07 Err=1.84D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121340470710 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9949 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 -0.000769944 0.010883628 -0.002021759 2 6 -0.006268892 -0.008906357 -0.002124026 3 6 0.009985888 -0.005269456 0.002865470 4 8 -0.006420135 0.001785579 -0.000318668 5 1 -0.001236409 0.000877165 0.000905058 6 1 -0.001514104 -0.000122220 0.000899893 7 6 0.011265242 -0.000665232 0.002889262 8 8 -0.002296825 0.001514584 -0.001543449 9 8 -0.002744820 -0.000097691 -0.001551781 ------------------------------------------------------------------- Cartesian Forces: Max 0.011265242 RMS 0.004667877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011433893 RMS 0.002688211 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.74D-03 DEPred=-4.08D-03 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 8.4853D-01 1.1087D+00 Trust test= 9.17D-01 RLast= 3.70D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.00513 0.00919 0.01411 0.01684 Eigenvalues --- 0.02200 0.13879 0.15994 0.17746 0.22720 Eigenvalues --- 0.24981 0.25838 0.28318 0.32903 0.37230 Eigenvalues --- 0.37549 0.37592 0.42224 0.61850 0.80209 Eigenvalues --- 1.01116 RFO step: Lambda=-1.80915876D-03 EMin= 4.51484432D-03 Quartic linear search produced a step of 0.07584. Iteration 1 RMS(Cart)= 0.04577962 RMS(Int)= 0.00452116 Iteration 2 RMS(Cart)= 0.00358061 RMS(Int)= 0.00250491 Iteration 3 RMS(Cart)= 0.00001282 RMS(Int)= 0.00250489 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00250489 ClnCor: largest displacement from symmetrization is 5.16D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56321 -0.01143 0.00053 -0.01849 -0.01833 2.54487 R2 2.06286 -0.00145 0.00076 -0.00126 -0.00050 2.06236 R3 2.84341 -0.00502 0.00173 -0.01865 -0.01703 2.82638 R4 2.84341 -0.00502 0.00173 -0.01865 -0.01703 2.82638 R5 2.06286 -0.00145 0.00076 -0.00126 -0.00050 2.06236 R6 2.65655 -0.00014 0.00079 -0.00173 -0.00063 2.65591 R7 2.29747 0.00032 0.00074 -0.00216 -0.00142 2.29605 R8 2.65655 -0.00014 0.00079 -0.00173 -0.00063 2.65591 R9 2.29747 0.00032 0.00074 -0.00216 -0.00142 2.29605 A1 2.27060 0.00002 0.00133 0.00831 0.00906 2.27966 A2 1.88205 0.00106 0.00081 0.00169 0.00351 1.88555 A3 2.13037 -0.00107 -0.00216 -0.00967 -0.01240 2.11797 A4 1.88205 0.00106 0.00081 0.00169 0.00351 1.88555 A5 2.27060 0.00002 0.00133 0.00831 0.00906 2.27966 A6 2.13037 -0.00107 -0.00216 -0.00967 -0.01240 2.11797 A7 1.88564 0.00169 -0.00175 0.00337 -0.00167 1.88397 A8 2.33398 0.00233 0.00559 0.02709 0.02632 2.36030 A9 2.06300 -0.00398 -0.00384 -0.02449 -0.03391 2.02909 A10 1.88907 -0.00550 0.00296 -0.01155 -0.00569 1.88338 A11 1.88564 0.00169 -0.00175 0.00337 -0.00167 1.88397 A12 2.33398 0.00233 0.00559 0.02709 0.02632 2.36030 A13 2.06300 -0.00398 -0.00384 -0.02449 -0.03391 2.02909 D1 3.12151 0.00033 -0.00143 0.01868 0.01639 3.13789 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.12151 -0.00033 0.00143 -0.01868 -0.01639 -3.13789 D5 0.01474 0.00034 -0.00632 0.03175 0.02440 0.03914 D6 -3.08870 -0.00087 -0.00606 -0.16801 -0.17597 3.01851 D7 -3.10872 0.00003 -0.00503 0.01465 0.00956 -3.09916 D8 0.07102 -0.00118 -0.00477 -0.18511 -0.19081 -0.11979 D9 -0.01474 -0.00034 0.00632 -0.03175 -0.02440 -0.03914 D10 3.08870 0.00087 0.00606 0.16801 0.17597 -3.01851 D11 3.10872 -0.00003 0.00503 -0.01465 -0.00956 3.09916 D12 -0.07102 0.00118 0.00477 0.18511 0.19081 0.11979 D13 0.02394 0.00045 -0.01002 0.05137 0.03934 0.06328 D14 -3.08637 -0.00068 -0.01002 -0.11361 -0.11910 3.07771 D15 -0.02394 -0.00045 0.01002 -0.05137 -0.03934 -0.06328 D16 3.08637 0.00068 0.01002 0.11361 0.11910 -3.07771 Item Value Threshold Converged? Maximum Force 0.011434 0.000450 NO RMS Force 0.002688 0.000300 NO Maximum Displacement 0.142592 0.001800 NO RMS Displacement 0.046211 0.001200 NO Predicted change in Energy=-1.057220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.583086 0.965320 0.016048 2 6 0 1.943620 2.262834 0.022753 3 6 0 0.698945 3.088890 0.096271 4 8 0 -0.402011 2.215445 0.079680 5 1 0 2.190003 0.059563 -0.032034 6 1 0 2.930933 2.726071 -0.018255 7 6 0 0.090484 0.899122 0.084955 8 8 0 -0.738524 0.014686 0.002606 9 8 0 0.445259 4.274965 0.024621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346689 0.000000 3 C 2.301672 1.495657 0.000000 4 O 2.346800 2.346800 1.405448 0.000000 5 H 1.091355 2.217681 3.378837 3.373254 0.000000 6 H 2.217681 1.091355 2.264183 3.373254 2.767568 7 C 1.495657 2.301672 2.272759 1.405448 2.264183 8 O 2.508737 3.499782 3.394970 2.227672 2.929076 9 O 3.499782 2.508737 1.215016 2.227672 4.562561 6 7 8 9 6 H 0.000000 7 C 3.378837 0.000000 8 O 4.562561 1.215016 0.000000 9 O 2.929076 3.394970 4.421743 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199602 1.286543 0.673345 2 6 0 0.199602 1.286543 -0.673345 3 6 0 -0.063775 -0.111034 -1.136380 4 8 0 -0.165200 -0.931789 0.000000 5 1 0 0.356037 2.100091 1.383784 6 1 0 0.356037 2.100091 -1.383784 7 6 0 -0.063775 -0.111034 1.136380 8 8 0 -0.063775 -0.678248 2.210872 9 8 0 -0.063775 -0.678248 -2.210872 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3803862 2.4992774 1.7972533 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.2498365965 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= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993417 0.000000 0.000000 0.114555 Ang= 13.16 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (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=890489. 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= 17 J= 2 Cut=1.00D-07 Err=8.35D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.120161190187 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9949 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 0.001865790 -0.004823245 0.005055063 2 6 0.004073102 0.003120577 0.005096114 3 6 -0.000044646 -0.001462554 -0.014228539 4 8 -0.006124622 0.001656596 0.008751286 5 1 0.000194205 0.000655505 -0.000379514 6 1 -0.000170788 -0.000658055 -0.000386302 7 6 0.000754197 0.001412373 -0.014213683 8 8 -0.001793642 -0.005420961 0.005124519 9 8 0.001246405 0.005519764 0.005181056 ------------------------------------------------------------------- Cartesian Forces: Max 0.014228539 RMS 0.005268967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005473391 RMS 0.002726510 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 1.18D-03 DEPred=-1.06D-03 R=-1.12D+00 Trust test=-1.12D+00 RLast= 4.16D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69764. Iteration 1 RMS(Cart)= 0.03218863 RMS(Int)= 0.00202287 Iteration 2 RMS(Cart)= 0.00170785 RMS(Int)= 0.00052903 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00052901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052901 ClnCor: largest displacement from symmetrization is 5.09D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54487 0.00312 0.01279 0.00000 0.01287 2.55775 R2 2.06236 -0.00042 0.00035 0.00000 0.00035 2.06271 R3 2.82638 0.00262 0.01188 0.00000 0.01191 2.83829 R4 2.82638 0.00262 0.01188 0.00000 0.01191 2.83829 R5 2.06236 -0.00042 0.00035 0.00000 0.00035 2.06271 R6 2.65591 0.00547 0.00044 0.00000 0.00038 2.65629 R7 2.29605 0.00482 0.00099 0.00000 0.00099 2.29704 R8 2.65591 0.00547 0.00044 0.00000 0.00038 2.65629 R9 2.29605 0.00482 0.00099 0.00000 0.00099 2.29704 A1 2.27966 -0.00071 -0.00632 0.00000 -0.00619 2.27347 A2 1.88555 0.00032 -0.00245 0.00000 -0.00268 1.88287 A3 2.11797 0.00039 0.00865 0.00000 0.00878 2.12675 A4 1.88555 0.00032 -0.00245 0.00000 -0.00268 1.88287 A5 2.27966 -0.00071 -0.00632 0.00000 -0.00619 2.27347 A6 2.11797 0.00039 0.00865 0.00000 0.00878 2.12675 A7 1.88397 0.00060 0.00117 0.00000 0.00183 1.88580 A8 2.36030 -0.00189 -0.01836 0.00000 -0.01709 2.34321 A9 2.02909 0.00209 0.02366 0.00000 0.02490 2.05399 A10 1.88338 -0.00154 0.00397 0.00000 0.00329 1.88667 A11 1.88397 0.00060 0.00117 0.00000 0.00183 1.88580 A12 2.36030 -0.00189 -0.01836 0.00000 -0.01709 2.34321 A13 2.02909 0.00209 0.02366 0.00000 0.02490 2.05399 D1 3.13789 0.00043 -0.01143 0.00000 -0.01123 3.12666 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.13789 -0.00043 0.01143 0.00000 0.01123 -3.12666 D5 0.03914 -0.00244 -0.01703 0.00000 -0.01682 0.02233 D6 3.01851 0.00435 0.12276 0.00000 0.12325 -3.14143 D7 -3.09916 -0.00282 -0.00667 0.00000 -0.00670 -3.10585 D8 -0.11979 0.00397 0.13312 0.00000 0.13337 0.01358 D9 -0.03914 0.00244 0.01703 0.00000 0.01682 -0.02233 D10 -3.01851 -0.00435 -0.12276 0.00000 -0.12325 3.14143 D11 3.09916 0.00282 0.00667 0.00000 0.00670 3.10585 D12 0.11979 -0.00397 -0.13312 0.00000 -0.13337 -0.01358 D13 0.06328 -0.00403 -0.02745 0.00000 -0.02709 0.03619 D14 3.07771 0.00090 0.08309 0.00000 0.08216 -3.12332 D15 -0.06328 0.00403 0.02745 0.00000 0.02709 -0.03619 D16 -3.07771 -0.00090 -0.08309 0.00000 -0.08216 3.12332 Item Value Threshold Converged? Maximum Force 0.005473 0.000450 NO RMS Force 0.002727 0.000300 NO Maximum Displacement 0.098883 0.001800 NO RMS Displacement 0.032224 0.001200 NO Predicted change in Energy=-2.690882D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.580758 0.962449 0.012743 2 6 0 1.943116 2.266526 0.019482 3 6 0 0.689731 3.093227 0.057781 4 8 0 -0.409966 2.217845 0.043062 5 1 0 2.193868 0.060123 -0.024178 6 1 0 2.933934 2.723522 -0.010414 7 6 0 0.080456 0.900530 0.046450 8 8 0 -0.731235 -0.004250 0.054773 9 8 0 0.461134 4.286925 0.076948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353501 0.000000 3 C 2.310016 1.501958 0.000000 4 O 2.353704 2.353704 1.405647 0.000000 5 H 1.091540 2.221035 3.386572 3.382342 0.000000 6 H 2.221035 1.091540 2.275474 3.382342 2.764341 7 C 1.501958 2.310016 2.275800 1.405647 2.275474 8 O 2.506310 3.508536 3.407861 2.245230 2.926876 9 O 3.508536 2.506310 1.215540 2.245230 4.569295 6 7 8 9 6 H 0.000000 7 C 3.386572 0.000000 8 O 4.569295 1.215540 0.000000 9 O 2.926876 3.407861 4.453810 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005572 1.300615 0.676750 2 6 0 -0.005572 1.300615 -0.676750 3 6 0 -0.005191 -0.128797 -1.137900 4 8 0 0.024864 -0.953494 0.000000 5 1 0 0.006642 2.133497 1.382170 6 1 0 0.006642 2.133497 -1.382170 7 6 0 -0.005191 -0.128797 1.137900 8 8 0 -0.005191 -0.668804 2.226905 9 8 0 -0.005191 -0.668804 -2.226905 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4091718 2.4704547 1.7832631 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.9624375842 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= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999325 0.000000 0.000000 0.036729 Ang= 4.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996953 0.000000 0.000000 -0.078000 Ang= -8.95 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') Virtual (A') (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=890489. 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= 17 J= 13 Cut=1.00D-07 Err=7.74D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121614554673 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9949 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 -0.000144586 0.006330970 0.000219539 2 6 -0.003390502 -0.005350649 0.000159173 3 6 0.007066794 -0.003696962 -0.002485220 4 8 -0.006083253 0.001678199 0.002346458 5 1 -0.000809606 0.000818480 0.000516287 6 1 -0.001117170 -0.000288402 0.000510567 7 6 0.007967627 -0.000454982 -0.002468467 8 8 -0.001934321 -0.000200918 0.000597304 9 8 -0.001554984 0.001164264 0.000604359 ------------------------------------------------------------------- Cartesian Forces: Max 0.007967627 RMS 0.003201024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007115315 RMS 0.001754779 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00507 0.00705 0.01410 0.01656 0.02205 Eigenvalues --- 0.03081 0.13620 0.15997 0.17670 0.22718 Eigenvalues --- 0.24777 0.24994 0.28316 0.29819 0.37230 Eigenvalues --- 0.37241 0.37585 0.42781 0.55571 0.80209 Eigenvalues --- 0.99734 RFO step: Lambda=-9.82885493D-04 EMin= 5.07027582D-03 Quartic linear search produced a step of -0.00045. Iteration 1 RMS(Cart)= 0.02271166 RMS(Int)= 0.00105135 Iteration 2 RMS(Cart)= 0.00089732 RMS(Int)= 0.00040239 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00040239 ClnCor: largest displacement from symmetrization is 1.16D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55775 -0.00712 0.00000 -0.02648 -0.02629 2.53145 R2 2.06271 -0.00115 0.00000 -0.00480 -0.00480 2.05792 R3 2.83829 -0.00286 0.00000 -0.02308 -0.02303 2.81526 R4 2.83829 -0.00286 0.00000 -0.02308 -0.02303 2.81526 R5 2.06271 -0.00115 0.00000 -0.00480 -0.00480 2.05792 R6 2.65629 0.00144 0.00000 0.00439 0.00424 2.66053 R7 2.29704 0.00145 0.00000 0.00113 0.00113 2.29817 R8 2.65629 0.00144 0.00000 0.00439 0.00424 2.66053 R9 2.29704 0.00145 0.00000 0.00113 0.00113 2.29817 A1 2.27347 -0.00021 0.00000 0.00478 0.00478 2.27825 A2 1.88287 0.00086 0.00000 0.00268 0.00220 1.88507 A3 2.12675 -0.00065 0.00000 -0.00703 -0.00703 2.11971 A4 1.88287 0.00086 0.00000 0.00268 0.00220 1.88507 A5 2.27347 -0.00021 0.00000 0.00478 0.00478 2.27825 A6 2.12675 -0.00065 0.00000 -0.00703 -0.00703 2.11971 A7 1.88580 0.00126 0.00000 0.00982 0.00873 1.89453 A8 2.34321 0.00090 0.00000 0.01522 0.01508 2.35829 A9 2.05399 -0.00214 0.00000 -0.02403 -0.02415 2.02984 A10 1.88667 -0.00420 0.00000 -0.02134 -0.02257 1.86410 A11 1.88580 0.00126 0.00000 0.00982 0.00873 1.89453 A12 2.34321 0.00090 0.00000 0.01522 0.01508 2.35829 A13 2.05399 -0.00214 0.00000 -0.02403 -0.02415 2.02984 D1 3.12666 0.00032 0.00000 0.03371 0.03372 -3.12280 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.12666 -0.00032 0.00000 -0.03371 -0.03372 3.12280 D5 0.02233 -0.00054 0.00000 -0.05310 -0.05358 -0.03125 D6 -3.14143 0.00062 0.00002 0.00623 0.00625 -3.13518 D7 -3.10585 -0.00082 0.00000 -0.08350 -0.08373 3.09360 D8 0.01358 0.00034 0.00003 -0.02417 -0.02390 -0.01033 D9 -0.02233 0.00054 0.00000 0.05310 0.05358 0.03125 D10 3.14143 -0.00062 -0.00002 -0.00623 -0.00625 3.13518 D11 3.10585 0.00082 0.00000 0.08350 0.08373 -3.09360 D12 -0.01358 -0.00034 -0.00003 0.02417 0.02390 0.01033 D13 0.03619 -0.00099 -0.00001 -0.08668 -0.08606 -0.04986 D14 -3.12332 -0.00001 0.00002 -0.03820 -0.03849 3.12138 D15 -0.03619 0.00099 0.00001 0.08668 0.08606 0.04986 D16 3.12332 0.00001 -0.00002 0.03820 0.03849 -3.12138 Item Value Threshold Converged? Maximum Force 0.007115 0.000450 NO RMS Force 0.001755 0.000300 NO Maximum Displacement 0.101209 0.001800 NO RMS Displacement 0.022942 0.001200 NO Predicted change in Energy=-5.169727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581232 0.969609 -0.001031 2 6 0 1.939865 2.260281 0.005638 3 6 0 0.698396 3.083038 0.040991 4 8 0 -0.410866 2.217818 0.096620 5 1 0 2.189200 0.066145 -0.008315 6 1 0 2.926787 2.720619 0.005403 7 6 0 0.093181 0.904948 0.029736 8 8 0 -0.730406 0.010228 0.042785 9 8 0 0.454406 4.274210 0.064819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339588 0.000000 3 C 2.290796 1.489773 0.000000 4 O 2.352874 2.352874 1.407893 0.000000 5 H 1.089003 2.208302 3.365497 3.376545 0.000000 6 H 2.208302 1.089003 2.257950 3.376545 2.755078 7 C 1.489773 2.290796 2.260638 1.407893 2.257950 8 O 2.503199 3.492057 3.388752 2.231246 2.920589 9 O 3.492057 2.503199 1.216138 2.231246 4.552217 6 7 8 9 6 H 0.000000 7 C 3.365497 0.000000 8 O 4.552217 1.216138 0.000000 9 O 2.920589 3.388752 4.425586 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009057 1.298498 0.669794 2 6 0 0.009057 1.298498 -0.669794 3 6 0 0.009057 -0.118308 -1.130319 4 8 0 -0.032649 -0.956641 0.000000 5 1 0 -0.006497 2.126013 1.377539 6 1 0 -0.006497 2.126013 -1.377539 7 6 0 0.009057 -0.118308 1.130319 8 8 0 0.003550 -0.672574 2.212793 9 8 0 0.003550 -0.672574 -2.212793 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4083600 2.5030213 1.8001809 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.3291947544 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= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.000000 0.005639 Ang= 0.65 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (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=890489. 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= 17 J= 13 Cut=1.00D-07 Err=5.18D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121312078287 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9949 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 0.001892638 -0.012753727 -0.000721466 2 6 0.008202723 0.009955427 -0.000604114 3 6 -0.005441712 0.007205407 0.004095762 4 8 0.000499346 -0.000120868 -0.003460646 5 1 0.001129510 -0.001348827 -0.000592666 6 1 0.001665019 0.000578399 -0.000582707 7 6 -0.008389746 -0.003404173 0.004040936 8 8 -0.000687447 -0.003325596 -0.001104447 9 8 0.001129668 0.003213958 -0.001070653 ------------------------------------------------------------------- Cartesian Forces: Max 0.012753727 RMS 0.004613859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015155355 RMS 0.003557021 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 6 5 DE= 3.02D-04 DEPred=-5.17D-04 R=-5.85D-01 Trust test=-5.85D-01 RLast= 2.13D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61466. Iteration 1 RMS(Cart)= 0.01424690 RMS(Int)= 0.00037553 Iteration 2 RMS(Cart)= 0.00033661 RMS(Int)= 0.00009506 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009506 ClnCor: largest displacement from symmetrization is 4.99D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53145 0.01516 0.01616 0.00000 0.01612 2.54757 R2 2.05792 0.00175 0.00295 0.00000 0.00295 2.06086 R3 2.81526 0.00712 0.01415 0.00000 0.01414 2.82940 R4 2.81526 0.00712 0.01415 0.00000 0.01414 2.82940 R5 2.05792 0.00175 0.00295 0.00000 0.00295 2.06086 R6 2.66053 0.00501 -0.00261 0.00000 -0.00257 2.65796 R7 2.29817 0.00290 -0.00069 0.00000 -0.00069 2.29747 R8 2.66053 0.00501 -0.00261 0.00000 -0.00257 2.65796 R9 2.29817 0.00290 -0.00069 0.00000 -0.00069 2.29747 A1 2.27825 0.00005 -0.00294 0.00000 -0.00294 2.27531 A2 1.88507 -0.00049 -0.00135 0.00000 -0.00124 1.88383 A3 2.11971 0.00045 0.00432 0.00000 0.00432 2.12404 A4 1.88507 -0.00049 -0.00135 0.00000 -0.00124 1.88383 A5 2.27825 0.00005 -0.00294 0.00000 -0.00294 2.27531 A6 2.11971 0.00045 0.00432 0.00000 0.00432 2.12404 A7 1.89453 -0.00226 -0.00537 0.00000 -0.00511 1.88942 A8 2.35829 -0.00088 -0.00927 0.00000 -0.00924 2.34905 A9 2.02984 0.00319 0.01484 0.00000 0.01488 2.04471 A10 1.86410 0.00559 0.01387 0.00000 0.01416 1.87827 A11 1.89453 -0.00226 -0.00537 0.00000 -0.00511 1.88942 A12 2.35829 -0.00088 -0.00927 0.00000 -0.00924 2.34905 A13 2.02984 0.00319 0.01484 0.00000 0.01488 2.04471 D1 -3.12280 -0.00034 -0.02073 0.00000 -0.02073 3.13966 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.12280 0.00034 0.02073 0.00000 0.02073 -3.13966 D5 -0.03125 0.00100 0.03293 0.00000 0.03305 0.00179 D6 -3.13518 -0.00097 -0.00384 0.00000 -0.00384 -3.13902 D7 3.09360 0.00130 0.05147 0.00000 0.05152 -3.13806 D8 -0.01033 -0.00067 0.01469 0.00000 0.01463 0.00431 D9 0.03125 -0.00100 -0.03293 0.00000 -0.03305 -0.00179 D10 3.13518 0.00097 0.00384 0.00000 0.00384 3.13902 D11 -3.09360 -0.00130 -0.05147 0.00000 -0.05152 3.13806 D12 0.01033 0.00067 -0.01469 0.00000 -0.01463 -0.00431 D13 -0.04986 0.00140 0.05290 0.00000 0.05275 0.00289 D14 3.12138 -0.00008 0.02366 0.00000 0.02373 -3.13808 D15 0.04986 -0.00140 -0.05290 0.00000 -0.05275 -0.00289 D16 -3.12138 0.00008 -0.02366 0.00000 -0.02373 3.13808 Item Value Threshold Converged? Maximum Force 0.015155 0.000450 NO RMS Force 0.003557 0.000300 NO Maximum Displacement 0.062367 0.001800 NO RMS Displacement 0.014162 0.001200 NO Predicted change in Energy=-1.980536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.580925 0.965224 0.007420 2 6 0 1.941842 2.264114 0.014132 3 6 0 0.693151 3.089440 0.051320 4 8 0 -0.410805 2.217971 0.063616 5 1 0 2.192173 0.062421 -0.018058 6 1 0 2.931280 2.722368 -0.004313 7 6 0 0.085357 0.902071 0.040016 8 8 0 -0.730854 0.001075 0.050194 9 8 0 0.458724 4.282211 0.072317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348117 0.000000 3 C 2.302687 1.497256 0.000000 4 O 2.353619 2.353619 1.406531 0.000000 5 H 1.090562 2.216112 3.378568 3.380615 0.000000 6 H 2.216112 1.090562 2.268713 3.380615 2.760758 7 C 1.497256 2.302687 2.270270 1.406531 2.268713 8 O 2.505142 3.502278 3.400852 2.239920 2.924468 9 O 3.502278 2.505142 1.215771 2.239920 4.562854 6 7 8 9 6 H 0.000000 7 C 3.378568 0.000000 8 O 4.562854 1.215771 0.000000 9 O 2.924468 3.400852 4.443390 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005045 1.299809 0.674059 2 6 0 -0.005045 1.299809 -0.674059 3 6 0 0.000775 -0.124673 -1.135135 4 8 0 0.006564 -0.955193 0.000000 5 1 0 -0.006831 2.130732 1.380379 6 1 0 -0.006831 2.130732 -1.380379 7 6 0 0.000775 -0.124673 1.135135 8 8 0 0.000775 -0.670097 2.221695 9 8 0 0.000775 -0.670097 -2.221695 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4093532 2.4825841 1.7894622 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0996113057 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= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000201 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.000000 -0.005439 Ang= -0.62 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') Virtual (A') (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=890489. 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= 17 J= 6 Cut=1.00D-07 Err=3.28D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121804528569 A.U. after 10 cycles NFock= 9 Conv=0.20D-08 -V/T= 0.9949 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 0.000571042 -0.000899417 -0.000131173 2 6 0.000953531 0.000477110 -0.000124059 3 6 0.002229265 0.000327620 -0.000007740 4 8 -0.003413879 0.000947721 0.000169790 5 1 -0.000068607 -0.000004242 0.000075142 6 1 -0.000056785 0.000038306 0.000075361 7 6 0.001740713 -0.001430612 -0.000016826 8 8 -0.001432879 -0.001366588 -0.000028714 9 8 -0.000522401 0.001910102 -0.000011781 ------------------------------------------------------------------- Cartesian Forces: Max 0.003413879 RMS 0.001103931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002715365 RMS 0.000833609 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 6 5 7 ITU= 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.00824 0.01408 0.01673 0.02209 Eigenvalues --- 0.04443 0.14506 0.16000 0.18417 0.22718 Eigenvalues --- 0.25000 0.25698 0.28314 0.31068 0.37230 Eigenvalues --- 0.37459 0.37577 0.43252 0.71814 0.80209 Eigenvalues --- 1.02472 RFO step: Lambda=-4.47991119D-05 EMin= 5.03219539D-03 Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.00211277 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 ClnCor: largest displacement from symmetrization is 6.37D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54757 0.00128 0.00000 0.00104 0.00104 2.54861 R2 2.06086 -0.00004 0.00000 -0.00019 -0.00019 2.06068 R3 2.82940 0.00086 0.00000 0.00027 0.00027 2.82967 R4 2.82940 0.00086 0.00000 0.00027 0.00027 2.82967 R5 2.06086 -0.00004 0.00000 -0.00019 -0.00019 2.06068 R6 2.65796 0.00272 0.00000 0.00601 0.00601 2.66397 R7 2.29747 0.00197 0.00000 0.00138 0.00138 2.29885 R8 2.65796 0.00272 0.00000 0.00601 0.00601 2.66397 R9 2.29747 0.00197 0.00000 0.00138 0.00138 2.29885 A1 2.27531 -0.00010 0.00000 0.00044 0.00044 2.27575 A2 1.88383 0.00033 0.00000 0.00091 0.00091 1.88474 A3 2.12404 -0.00023 0.00000 -0.00134 -0.00135 2.12269 A4 1.88383 0.00033 0.00000 0.00091 0.00091 1.88474 A5 2.27531 -0.00010 0.00000 0.00044 0.00044 2.27575 A6 2.12404 -0.00023 0.00000 -0.00134 -0.00135 2.12269 A7 1.88942 -0.00008 0.00000 0.00024 0.00024 1.88967 A8 2.34905 0.00020 0.00000 0.00112 0.00112 2.35017 A9 2.04471 -0.00013 0.00000 -0.00136 -0.00136 2.04335 A10 1.87827 -0.00051 0.00000 -0.00230 -0.00230 1.87597 A11 1.88942 -0.00008 0.00000 0.00024 0.00024 1.88967 A12 2.34905 0.00020 0.00000 0.00112 0.00112 2.35017 A13 2.04471 -0.00013 0.00000 -0.00136 -0.00136 2.04335 D1 3.13966 0.00003 0.00000 0.00414 0.00414 -3.13939 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.13966 -0.00003 0.00000 -0.00414 -0.00414 3.13939 D5 0.00179 -0.00001 0.00000 -0.00172 -0.00172 0.00008 D6 -3.13902 -0.00001 0.00000 -0.00301 -0.00302 3.14115 D7 -3.13806 -0.00005 0.00000 -0.00542 -0.00542 3.13970 D8 0.00431 -0.00005 0.00000 -0.00672 -0.00672 -0.00241 D9 -0.00179 0.00001 0.00000 0.00172 0.00172 -0.00008 D10 3.13902 0.00001 0.00000 0.00301 0.00302 -3.14115 D11 3.13806 0.00005 0.00000 0.00542 0.00542 -3.13970 D12 -0.00431 0.00005 0.00000 0.00672 0.00672 0.00241 D13 0.00289 -0.00002 0.00000 -0.00277 -0.00277 0.00012 D14 -3.13808 -0.00002 0.00000 -0.00381 -0.00381 3.14130 D15 -0.00289 0.00002 0.00000 0.00277 0.00277 -0.00012 D16 3.13808 0.00002 0.00000 0.00381 0.00381 -3.14130 Item Value Threshold Converged? Maximum Force 0.002715 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.006742 0.001800 NO RMS Displacement 0.002112 0.001200 NO Predicted change in Energy=-2.240792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581212 0.964867 0.006028 2 6 0 1.942275 2.264285 0.012742 3 6 0 0.694252 3.090806 0.051566 4 8 0 -0.413134 2.218600 0.067184 5 1 0 2.192067 0.061850 -0.016960 6 1 0 2.931480 2.722902 -0.003209 7 6 0 0.085595 0.900331 0.040247 8 8 0 -0.731341 -0.001013 0.048452 9 8 0 0.459390 4.284267 0.070596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348666 0.000000 3 C 2.303994 1.497399 0.000000 4 O 2.356481 2.356481 1.409713 0.000000 5 H 1.090464 2.216754 3.379751 3.383153 0.000000 6 H 2.216754 1.090464 2.267938 3.383153 2.761905 7 C 1.497399 2.303994 2.273494 1.409713 2.267938 8 O 2.506516 3.504436 3.404654 2.242385 2.924815 9 O 3.504436 2.506516 1.216500 2.242385 4.564936 6 7 8 9 6 H 0.000000 7 C 3.379751 0.000000 8 O 4.564936 1.216500 0.000000 9 O 2.924815 3.404654 4.447691 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000847 1.300318 0.674333 2 6 0 0.000847 1.300318 -0.674333 3 6 0 -0.000153 -0.123893 -1.136747 4 8 0 -0.000636 -0.957618 0.000000 5 1 0 -0.000399 2.130859 1.380953 6 1 0 -0.000399 2.130859 -1.380953 7 6 0 -0.000153 -0.123893 1.136747 8 8 0 -0.000153 -0.669867 2.223846 9 8 0 -0.000153 -0.669867 -2.223846 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4019491 2.4776479 1.7863172 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0100625676 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= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002109 Ang= 0.24 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (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=890489. 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= 17 J= 6 Cut=1.00D-07 Err=1.76D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121823235516 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9949 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 -0.000034121 0.000042778 0.000147048 2 6 -0.000051690 -0.000020452 0.000146722 3 6 -0.000263616 -0.000255879 -0.000103244 4 8 0.000510060 -0.000141818 0.000017378 5 1 0.000047059 -0.000008007 -0.000081353 6 1 0.000044661 -0.000016638 -0.000081397 7 6 -0.000093548 0.000356173 -0.000100081 8 8 -0.000045786 0.000142900 0.000028089 9 8 -0.000113018 -0.000099058 0.000026838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510060 RMS 0.000159335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488579 RMS 0.000131116 Search for a local minimum. Step number 8 out of a maximum of 48 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 4 3 6 5 7 8 DE= -1.87D-05 DEPred=-2.24D-05 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 3.5676D-01 5.5841D-02 Trust test= 8.35D-01 RLast= 1.86D-02 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00503 0.00843 0.01409 0.01718 0.02211 Eigenvalues --- 0.04425 0.14034 0.16000 0.17834 0.22717 Eigenvalues --- 0.25000 0.25392 0.28316 0.32982 0.37230 Eigenvalues --- 0.37576 0.37595 0.47090 0.72265 0.80209 Eigenvalues --- 1.02712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.04108320D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86099 0.13901 Iteration 1 RMS(Cart)= 0.00080510 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 6.79D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54861 -0.00007 -0.00014 0.00010 -0.00005 2.54856 R2 2.06068 0.00003 0.00003 0.00006 0.00009 2.06076 R3 2.82967 -0.00001 -0.00004 0.00020 0.00016 2.82983 R4 2.82967 -0.00001 -0.00004 0.00020 0.00016 2.82983 R5 2.06068 0.00003 0.00003 0.00006 0.00009 2.06076 R6 2.66397 -0.00049 -0.00084 -0.00005 -0.00089 2.66308 R7 2.29885 -0.00007 -0.00019 0.00023 0.00004 2.29889 R8 2.66397 -0.00049 -0.00084 -0.00005 -0.00089 2.66308 R9 2.29885 -0.00007 -0.00019 0.00023 0.00004 2.29889 A1 2.27575 0.00001 -0.00006 0.00000 -0.00006 2.27569 A2 1.88474 -0.00010 -0.00013 -0.00007 -0.00020 1.88454 A3 2.12269 0.00009 0.00019 0.00007 0.00026 2.12295 A4 1.88474 -0.00010 -0.00013 -0.00007 -0.00020 1.88454 A5 2.27575 0.00001 -0.00006 0.00000 -0.00006 2.27569 A6 2.12269 0.00009 0.00019 0.00007 0.00026 2.12295 A7 1.88967 0.00004 -0.00003 0.00009 0.00006 1.88973 A8 2.35017 0.00013 -0.00016 0.00083 0.00067 2.35084 A9 2.04335 -0.00017 0.00019 -0.00092 -0.00073 2.04262 A10 1.87597 0.00012 0.00032 -0.00005 0.00027 1.87624 A11 1.88967 0.00004 -0.00003 0.00009 0.00006 1.88973 A12 2.35017 0.00013 -0.00016 0.00083 0.00067 2.35084 A13 2.04335 -0.00017 0.00019 -0.00092 -0.00073 2.04262 D1 -3.13939 -0.00005 -0.00058 -0.00236 -0.00293 3.14086 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.13939 0.00005 0.00058 0.00236 0.00293 -3.14086 D5 0.00008 -0.00002 0.00024 -0.00042 -0.00018 -0.00011 D6 3.14115 0.00000 0.00042 -0.00016 0.00026 3.14141 D7 3.13970 0.00003 0.00075 0.00169 0.00244 -3.14105 D8 -0.00241 0.00005 0.00093 0.00195 0.00289 0.00047 D9 -0.00008 0.00002 -0.00024 0.00042 0.00018 0.00011 D10 -3.14115 0.00000 -0.00042 0.00016 -0.00026 -3.14141 D11 -3.13970 -0.00003 -0.00075 -0.00169 -0.00244 3.14105 D12 0.00241 -0.00005 -0.00093 -0.00195 -0.00289 -0.00047 D13 0.00012 -0.00003 0.00038 -0.00068 -0.00029 -0.00017 D14 3.14130 -0.00001 0.00053 -0.00047 0.00006 3.14136 D15 -0.00012 0.00003 -0.00038 0.00068 0.00029 0.00017 D16 -3.14130 0.00001 -0.00053 0.00047 -0.00006 -3.14136 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.001993 0.001800 NO RMS Displacement 0.000805 0.001200 YES Predicted change in Energy=-1.090458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581470 0.964802 0.007082 2 6 0 1.942527 2.264197 0.013797 3 6 0 0.694249 3.090532 0.051587 4 8 0 -0.412659 2.218470 0.066831 5 1 0 2.192366 0.061807 -0.017736 6 1 0 2.931762 2.722792 -0.003985 7 6 0 0.085734 0.900567 0.040270 8 8 0 -0.732000 -0.000083 0.048331 9 8 0 0.458346 4.283812 0.070469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348641 0.000000 3 C 2.303881 1.497483 0.000000 4 O 2.356226 2.356226 1.409244 0.000000 5 H 1.090510 2.216740 3.379695 3.382973 0.000000 6 H 2.216740 1.090510 2.268212 3.382973 2.761836 7 C 1.497483 2.303881 2.272963 1.409244 2.268212 8 O 2.506960 3.504461 3.403835 2.241495 2.925767 9 O 3.504461 2.506960 1.216521 2.241495 4.565078 6 7 8 9 6 H 0.000000 7 C 3.379695 0.000000 8 O 4.565078 1.216521 0.000000 9 O 2.925767 3.403835 4.446253 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000317 1.300672 0.674321 2 6 0 0.000317 1.300672 -0.674321 3 6 0 -0.000086 -0.123709 -1.136482 4 8 0 -0.000464 -0.957002 0.000000 5 1 0 0.001158 2.131293 1.380918 6 1 0 0.001158 2.131293 -1.380918 7 6 0 -0.000086 -0.123709 1.136482 8 8 0 -0.000086 -0.670634 2.223127 9 8 0 -0.000086 -0.670634 -2.223127 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988171 2.4790739 1.7868141 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0211406215 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= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000043 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (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=890489. 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= 17 J= 2 Cut=1.00D-07 Err=2.83D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121824182006 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9949 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 -0.000061402 -0.000059104 -0.000041490 2 6 -0.000021998 0.000082703 -0.000040758 3 6 -0.000020397 0.000054319 0.000020103 4 8 0.000080544 -0.000022334 -0.000009044 5 1 0.000012778 0.000013803 0.000025494 6 1 0.000003758 -0.000018660 0.000025326 7 6 -0.000045549 -0.000036200 0.000019635 8 8 0.000030651 0.000008998 0.000000451 9 8 0.000021615 -0.000023524 0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082703 RMS 0.000036832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058268 RMS 0.000022679 Search for a local minimum. Step number 9 out of a maximum of 48 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 4 3 6 5 7 8 9 DE= -9.46D-07 DEPred=-1.09D-06 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 7.07D-03 DXNew= 3.5676D-01 2.1219D-02 Trust test= 8.68D-01 RLast= 7.07D-03 DXMaxT set to 2.12D-01 ITU= 1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00503 0.00840 0.01409 0.02033 0.02210 Eigenvalues --- 0.04414 0.14564 0.16000 0.17269 0.22717 Eigenvalues --- 0.25000 0.25975 0.28316 0.33322 0.37230 Eigenvalues --- 0.37576 0.37640 0.44961 0.73313 0.80209 Eigenvalues --- 1.02420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-4.11892137D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.78466 0.18176 0.03358 Iteration 1 RMS(Cart)= 0.00021666 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.71D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54856 0.00006 -0.00002 0.00010 0.00008 2.54864 R2 2.06076 0.00000 -0.00001 0.00000 -0.00001 2.06076 R3 2.82983 -0.00003 -0.00004 -0.00002 -0.00006 2.82977 R4 2.82983 -0.00003 -0.00004 -0.00002 -0.00006 2.82977 R5 2.06076 0.00000 -0.00001 0.00000 -0.00001 2.06076 R6 2.66308 0.00000 -0.00001 -0.00004 -0.00005 2.66303 R7 2.29889 -0.00003 -0.00006 0.00003 -0.00002 2.29887 R8 2.66308 0.00000 -0.00001 -0.00004 -0.00005 2.66303 R9 2.29889 -0.00003 -0.00006 0.00003 -0.00002 2.29887 A1 2.27569 -0.00002 0.00000 -0.00012 -0.00013 2.27556 A2 1.88454 0.00001 0.00001 0.00002 0.00003 1.88458 A3 2.12295 0.00001 -0.00001 0.00010 0.00009 2.12305 A4 1.88454 0.00001 0.00001 0.00002 0.00003 1.88458 A5 2.27569 -0.00002 0.00000 -0.00012 -0.00013 2.27556 A6 2.12295 0.00001 -0.00001 0.00010 0.00009 2.12305 A7 1.88973 -0.00004 -0.00002 -0.00011 -0.00013 1.88960 A8 2.35084 0.00000 -0.00018 0.00018 0.00000 2.35084 A9 2.04262 0.00004 0.00020 -0.00008 0.00013 2.04275 A10 1.87624 0.00006 0.00002 0.00017 0.00019 1.87643 A11 1.88973 -0.00004 -0.00002 -0.00011 -0.00013 1.88960 A12 2.35084 0.00000 -0.00018 0.00018 0.00000 2.35084 A13 2.04262 0.00004 0.00020 -0.00008 0.00013 2.04275 D1 3.14086 0.00002 0.00049 0.00034 0.00083 -3.14149 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14086 -0.00002 -0.00049 -0.00034 -0.00083 3.14149 D5 -0.00011 0.00000 0.00010 0.00004 0.00014 0.00003 D6 3.14141 0.00001 0.00004 0.00021 0.00026 -3.14152 D7 -3.14105 -0.00001 -0.00034 -0.00026 -0.00060 3.14154 D8 0.00047 -0.00001 -0.00040 -0.00009 -0.00049 -0.00001 D9 0.00011 0.00000 -0.00010 -0.00004 -0.00014 -0.00003 D10 -3.14141 -0.00001 -0.00004 -0.00021 -0.00026 3.14152 D11 3.14105 0.00001 0.00034 0.00026 0.00060 -3.14154 D12 -0.00047 0.00001 0.00040 0.00009 0.00049 0.00001 D13 -0.00017 0.00001 0.00016 0.00007 0.00023 0.00006 D14 3.14136 0.00001 0.00011 0.00020 0.00032 -3.14150 D15 0.00017 -0.00001 -0.00016 -0.00007 -0.00023 -0.00006 D16 -3.14136 -0.00001 -0.00011 -0.00020 -0.00032 3.14150 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000598 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-6.280472D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3486 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4975 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4975 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4092 -DE/DX = 0.0 ! ! R7 R(3,9) 1.2165 -DE/DX = 0.0 ! ! R8 R(4,7) 1.4092 -DE/DX = 0.0 ! ! R9 R(7,8) 1.2165 -DE/DX = 0.0 ! ! A1 A(2,1,5) 130.3873 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.9764 -DE/DX = 0.0 ! ! A3 A(5,1,7) 121.6363 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9764 -DE/DX = 0.0 ! ! A5 A(1,2,6) 130.3873 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.6363 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2733 -DE/DX = 0.0 ! ! A8 A(2,3,9) 134.6932 -DE/DX = 0.0 ! ! A9 A(4,3,9) 117.0335 -DE/DX = 0.0 ! ! A10 A(3,4,7) 107.5006 -DE/DX = 0.0001 ! ! A11 A(1,7,4) 108.2733 -DE/DX = 0.0 ! ! A12 A(1,7,8) 134.6932 -DE/DX = 0.0 ! ! A13 A(4,7,8) 117.0335 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -180.0418 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,6) 180.0418 -DE/DX = 0.0 ! ! D5 D(2,1,7,4) -0.0061 -DE/DX = 0.0 ! ! D6 D(2,1,7,8) -180.0103 -DE/DX = 0.0 ! ! D7 D(5,1,7,4) 180.0313 -DE/DX = 0.0 ! ! D8 D(5,1,7,8) 0.0271 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0061 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0103 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) -180.0313 -DE/DX = 0.0 ! ! D12 D(6,2,3,9) -0.0271 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) -0.0098 -DE/DX = 0.0 ! ! D14 D(9,3,4,7) -180.0131 -DE/DX = 0.0 ! ! D15 D(3,4,7,1) 0.0098 -DE/DX = 0.0 ! ! D16 D(3,4,7,8) 180.0131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581470 0.964802 0.007082 2 6 0 1.942527 2.264197 0.013797 3 6 0 0.694249 3.090532 0.051587 4 8 0 -0.412659 2.218470 0.066831 5 1 0 2.192366 0.061807 -0.017736 6 1 0 2.931762 2.722792 -0.003985 7 6 0 0.085734 0.900567 0.040270 8 8 0 -0.732000 -0.000083 0.048331 9 8 0 0.458346 4.283812 0.070469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348641 0.000000 3 C 2.303881 1.497483 0.000000 4 O 2.356226 2.356226 1.409244 0.000000 5 H 1.090510 2.216740 3.379695 3.382973 0.000000 6 H 2.216740 1.090510 2.268212 3.382973 2.761836 7 C 1.497483 2.303881 2.272963 1.409244 2.268212 8 O 2.506960 3.504461 3.403835 2.241495 2.925767 9 O 3.504461 2.506960 1.216521 2.241495 4.565078 6 7 8 9 6 H 0.000000 7 C 3.379695 0.000000 8 O 4.565078 1.216521 0.000000 9 O 2.925767 3.403835 4.446253 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000317 1.300672 0.674321 2 6 0 0.000317 1.300672 -0.674321 3 6 0 -0.000086 -0.123709 -1.136482 4 8 0 -0.000464 -0.957002 0.000000 5 1 0 0.001158 2.131293 1.380918 6 1 0 0.001158 2.131293 -1.380918 7 6 0 -0.000086 -0.123709 1.136482 8 8 0 -0.000086 -0.670634 2.223127 9 8 0 -0.000086 -0.670634 -2.223127 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988171 2.4790739 1.7868141 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.56144 -1.46441 -1.39465 -1.28151 -0.99102 Alpha occ. eigenvalues -- -0.85098 -0.84154 -0.69441 -0.65604 -0.65400 Alpha occ. eigenvalues -- -0.61331 -0.57424 -0.56927 -0.56431 -0.47707 Alpha occ. eigenvalues -- -0.45213 -0.44338 -0.44187 Alpha virt. eigenvalues -- -0.05949 0.03455 0.03504 0.04415 0.06284 Alpha virt. eigenvalues -- 0.08131 0.11908 0.12557 0.13332 0.17665 Alpha virt. eigenvalues -- 0.20775 0.21026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153072 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153072 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.687737 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.252183 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809167 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809167 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 C 3.687737 0.000000 0.000000 8 O 0.000000 6.223933 0.000000 9 O 0.000000 0.000000 6.223933 Mulliken charges: 1 1 C -0.153072 2 C -0.153072 3 C 0.312263 4 O -0.252183 5 H 0.190833 6 H 0.190833 7 C 0.312263 8 O -0.223933 9 O -0.223933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037761 2 C 0.037761 3 C 0.312263 4 O -0.252183 7 C 0.312263 8 O -0.223933 9 O -0.223933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0022 Y= 4.5778 Z= 0.0000 Tot= 4.5778 N-N= 1.770211406215D+02 E-N=-3.014766396189D+02 KE=-2.375808719538D+01 Symmetry A' KE=-1.466707069215D+01 Symmetry A" KE=-9.091016503226D+00 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RAM1|ZDO|C4H2O3|KFL13|08-Dec-2015| 0||# opt freq am1 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,1.5814700929,0.964802474,0.0070822812|C,1.9425266815 ,2.2641970735,0.0137970269|C,0.6942488263,3.0905316297,0.0515865468|O, -0.4126586758,2.218469966,0.0668311572|H,2.1923663088,0.0618066682,-0. 0177358983|H,2.9317616794,2.7227921806,-0.0039850015|C,0.0857338583,0. 9005672638,0.0402696967|O,-0.7319996874,-0.0000832415,0.0483312196|O,0 .4583458427,4.2838118653,0.0704686568||Version=EM64W-G09RevD.01|State= 1-A'|HF=-0.1218242|RMSD=4.840e-009|RMSF=3.683e-005|Dipole=1.7347969,-0 .481806,-0.0452286|PG=CS [SG(O1),X(C4H2O2)]||@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 18:49:02 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\Final Reaction\reactant2_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5814700929,0.964802474,0.0070822812 C,0,1.9425266815,2.2641970735,0.0137970269 C,0,0.6942488263,3.0905316297,0.0515865468 O,0,-0.4126586758,2.218469966,0.0668311572 H,0,2.1923663088,0.0618066682,-0.0177358983 H,0,2.9317616794,2.7227921806,-0.0039850015 C,0,0.0857338583,0.9005672638,0.0402696967 O,0,-0.7319996874,-0.0000832415,0.0483312196 O,0,0.4583458427,4.2838118653,0.0704686568 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3486 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4975 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4975 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4092 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.2165 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.4092 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.2165 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 130.3873 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 107.9764 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 121.6363 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.9764 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 130.3873 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.6363 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.2733 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 134.6932 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 117.0335 calculate D2E/DX2 analytically ! ! A10 A(3,4,7) 107.5006 calculate D2E/DX2 analytically ! ! A11 A(1,7,4) 108.2733 calculate D2E/DX2 analytically ! ! A12 A(1,7,8) 134.6932 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 117.0335 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 179.9582 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,6) -179.9582 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,4) -0.0061 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,8) 179.9897 calculate D2E/DX2 analytically ! ! D7 D(5,1,7,4) -179.9687 calculate D2E/DX2 analytically ! ! D8 D(5,1,7,8) 0.0271 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0061 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -179.9897 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) 179.9687 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,9) -0.0271 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,7) -0.0098 calculate D2E/DX2 analytically ! ! D14 D(9,3,4,7) 179.9869 calculate D2E/DX2 analytically ! ! D15 D(3,4,7,1) 0.0098 calculate D2E/DX2 analytically ! ! D16 D(3,4,7,8) -179.9869 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581470 0.964802 0.007082 2 6 0 1.942527 2.264197 0.013797 3 6 0 0.694249 3.090532 0.051587 4 8 0 -0.412659 2.218470 0.066831 5 1 0 2.192366 0.061807 -0.017736 6 1 0 2.931762 2.722792 -0.003985 7 6 0 0.085734 0.900567 0.040270 8 8 0 -0.732000 -0.000083 0.048331 9 8 0 0.458346 4.283812 0.070469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348641 0.000000 3 C 2.303881 1.497483 0.000000 4 O 2.356226 2.356226 1.409244 0.000000 5 H 1.090510 2.216740 3.379695 3.382973 0.000000 6 H 2.216740 1.090510 2.268212 3.382973 2.761836 7 C 1.497483 2.303881 2.272963 1.409244 2.268212 8 O 2.506960 3.504461 3.403835 2.241495 2.925767 9 O 3.504461 2.506960 1.216521 2.241495 4.565078 6 7 8 9 6 H 0.000000 7 C 3.379695 0.000000 8 O 4.565078 1.216521 0.000000 9 O 2.925767 3.403835 4.446253 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000317 1.300672 0.674321 2 6 0 0.000317 1.300672 -0.674321 3 6 0 -0.000086 -0.123709 -1.136482 4 8 0 -0.000464 -0.957002 0.000000 5 1 0 0.001158 2.131293 1.380918 6 1 0 0.001158 2.131293 -1.380918 7 6 0 -0.000086 -0.123709 1.136482 8 8 0 -0.000086 -0.670634 2.223127 9 8 0 -0.000086 -0.670634 -2.223127 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988171 2.4790739 1.7868141 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0211406215 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= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant2_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') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (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=890489. 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) = -0.121824182005 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -V/T= 0.9949 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 30 NOA= 18 NOB= 18 NVA= 12 NVB= 12 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=873351. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 18 RMS=4.16D-01 Max=4.35D+00 NDo= 18 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=4.01D-02 Max=2.25D-01 NDo= 18 LinEq1: Iter= 2 NonCon= 18 RMS=6.65D-03 Max=6.14D-02 NDo= 18 LinEq1: Iter= 3 NonCon= 18 RMS=1.38D-03 Max=9.64D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=1.83D-04 Max=8.33D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 18 RMS=1.85D-05 Max=9.00D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 18 RMS=2.01D-06 Max=1.04D-05 NDo= 18 LinEq1: Iter= 7 NonCon= 16 RMS=2.66D-07 Max=1.21D-06 NDo= 18 LinEq1: Iter= 8 NonCon= 6 RMS=3.13D-08 Max=1.95D-07 NDo= 18 LinEq1: Iter= 9 NonCon= 0 RMS=4.34D-09 Max=2.40D-08 NDo= 18 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.41 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') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.56144 -1.46441 -1.39465 -1.28151 -0.99102 Alpha occ. eigenvalues -- -0.85098 -0.84154 -0.69441 -0.65604 -0.65400 Alpha occ. eigenvalues -- -0.61331 -0.57424 -0.56927 -0.56431 -0.47707 Alpha occ. eigenvalues -- -0.45213 -0.44338 -0.44187 Alpha virt. eigenvalues -- -0.05949 0.03455 0.03504 0.04415 0.06284 Alpha virt. eigenvalues -- 0.08131 0.11908 0.12557 0.13332 0.17665 Alpha virt. eigenvalues -- 0.20775 0.21026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153072 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153072 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.687737 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.252183 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809167 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809167 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 C 3.687737 0.000000 0.000000 8 O 0.000000 6.223933 0.000000 9 O 0.000000 0.000000 6.223933 Mulliken charges: 1 1 C -0.153072 2 C -0.153072 3 C 0.312263 4 O -0.252183 5 H 0.190833 6 H 0.190833 7 C 0.312263 8 O -0.223933 9 O -0.223933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037761 2 C 0.037761 3 C 0.312263 4 O -0.252183 7 C 0.312263 8 O -0.223933 9 O -0.223933 APT charges: 1 1 C -0.227372 2 C -0.227372 3 C 1.146821 4 O -0.869033 5 H 0.204177 6 H 0.204177 7 C 1.146821 8 O -0.689106 9 O -0.689106 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023195 2 C -0.023195 3 C 1.146821 4 O -0.869033 7 C 1.146821 8 O -0.689106 9 O -0.689106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0022 Y= 4.5778 Z= 0.0000 Tot= 4.5778 N-N= 1.770211406215D+02 E-N=-3.014766396234D+02 KE=-2.375808719501D+01 Symmetry A' KE=-1.466707069195D+01 Symmetry A" KE=-9.091016503059D+00 Exact polarizability: 8.027 0.012 37.652 0.000 0.000 78.554 Approx polarizability: 6.096 0.008 28.182 0.000 0.000 71.439 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 --- -2.6407 -0.0305 -0.0261 -0.0008 2.1928 5.8570 Low frequencies --- 155.6571 265.7706 382.7403 Diagonal vibrational polarizability: 5.1687385 7.3194625 11.9047147 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 -- 155.6570 265.7706 382.7403 Red. masses -- 15.8569 3.6769 13.5035 Frc consts -- 0.2264 0.1530 1.1655 IR Inten -- 1.0504 0.0000 23.8360 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.27 0.00 0.00 0.00 0.21 0.02 2 6 0.04 0.00 0.00 -0.27 0.00 0.00 0.00 0.21 -0.02 3 6 0.11 0.00 0.00 -0.14 0.00 0.00 0.00 0.19 -0.01 4 8 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.30 0.00 5 1 -0.03 0.00 0.00 0.62 0.00 0.00 0.00 0.25 -0.03 6 1 -0.03 0.00 0.00 -0.62 0.00 0.00 0.00 0.25 0.03 7 6 0.11 0.00 0.00 0.14 0.00 0.00 0.00 0.19 0.01 8 8 -0.47 0.00 0.00 -0.14 0.00 0.00 0.00 -0.47 -0.31 9 8 -0.47 0.00 0.00 0.14 0.00 0.00 0.00 -0.47 0.31 4 5 6 A" A' A' Frequencies -- 522.1737 597.9277 696.9499 Red. masses -- 6.3627 3.2329 11.6600 Frc consts -- 1.0222 0.6810 3.3370 IR Inten -- 12.1218 3.3005 0.0830 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.14 0.02 0.00 0.00 0.00 -0.12 0.03 2 6 0.00 0.16 0.14 0.02 0.00 0.00 0.00 -0.12 -0.03 3 6 0.00 0.23 -0.15 -0.28 0.00 0.00 0.00 0.02 -0.38 4 8 0.00 0.00 -0.21 0.16 0.00 0.00 0.00 0.40 0.00 5 1 0.00 -0.37 0.39 0.64 0.00 0.00 0.00 0.15 -0.28 6 1 0.00 0.37 0.39 0.64 0.00 0.00 0.00 0.15 0.28 7 6 0.00 -0.23 -0.15 -0.28 0.00 0.00 0.00 0.02 0.38 8 8 0.00 0.25 0.09 0.07 0.00 0.00 0.00 -0.14 0.37 9 8 0.00 -0.25 0.09 0.07 0.00 0.00 0.00 -0.14 -0.37 7 8 9 A" A" A' Frequencies -- 703.8348 761.3068 912.9511 Red. masses -- 3.6157 8.2801 1.5784 Frc consts -- 1.0553 2.8275 0.7751 IR Inten -- 0.0000 9.4915 116.2555 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.00 0.00 0.21 0.37 0.12 0.00 0.00 2 6 -0.10 0.00 0.00 0.00 -0.21 0.37 0.12 0.00 0.00 3 6 0.32 0.00 0.00 0.00 -0.24 -0.09 -0.11 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.00 5 1 0.62 0.00 0.00 0.00 0.20 0.39 -0.69 0.00 0.00 6 1 -0.62 0.00 0.00 0.00 -0.20 0.39 -0.69 0.00 0.00 7 6 -0.32 0.00 0.00 0.00 0.24 -0.09 -0.11 0.00 0.00 8 8 0.08 0.00 0.00 0.00 0.12 -0.21 0.02 0.00 0.00 9 8 -0.08 0.00 0.00 0.00 -0.12 -0.21 0.02 0.00 0.00 10 11 12 A" A" A' Frequencies -- 976.9601 1051.6623 1086.0964 Red. masses -- 1.6991 2.3617 4.7243 Frc consts -- 0.9555 1.5390 3.2834 IR Inten -- 0.0000 22.5022 0.8143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.00 0.00 0.00 -0.13 -0.04 0.00 0.32 0.01 2 6 0.17 0.00 0.00 0.00 0.13 -0.04 0.00 0.32 -0.01 3 6 -0.06 0.00 0.00 0.00 -0.07 -0.03 0.00 -0.08 -0.06 4 8 0.00 0.00 0.00 0.00 0.00 0.20 0.00 -0.19 0.00 5 1 0.68 0.00 0.00 0.00 -0.52 0.42 0.00 -0.15 0.57 6 1 -0.68 0.00 0.00 0.00 0.52 0.42 0.00 -0.15 -0.57 7 6 0.06 0.00 0.00 0.00 0.07 -0.03 0.00 -0.08 0.06 8 8 -0.01 0.00 0.00 0.00 0.01 -0.08 0.00 -0.08 0.14 9 8 0.01 0.00 0.00 0.00 -0.01 -0.08 0.00 -0.08 -0.14 13 14 15 A' A" A" Frequencies -- 1098.0838 1199.0339 1300.7013 Red. masses -- 1.2362 5.0891 2.4840 Frc consts -- 0.8782 4.3107 2.4761 IR Inten -- 19.1029 274.4943 0.3365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 0.06 0.06 0.00 0.23 -0.08 2 6 0.00 -0.04 -0.01 0.00 -0.06 0.06 0.00 -0.23 -0.08 3 6 0.00 -0.01 0.02 0.00 0.22 -0.19 0.00 0.08 -0.03 4 8 0.00 0.11 0.00 0.00 0.00 0.36 0.00 0.00 0.01 5 1 0.00 -0.48 0.52 0.00 0.43 -0.39 0.00 -0.34 0.57 6 1 0.00 -0.48 -0.52 0.00 -0.43 -0.39 0.00 0.34 0.57 7 6 0.00 -0.01 -0.02 0.00 -0.22 -0.19 0.00 -0.08 -0.03 8 8 0.00 0.01 -0.01 0.00 0.01 -0.06 0.00 -0.02 0.04 9 8 0.00 0.01 0.01 0.00 -0.01 -0.06 0.00 0.02 0.04 16 17 18 A' A' A" Frequencies -- 1383.7925 1771.9232 2113.1457 Red. masses -- 8.2041 8.1933 13.1811 Frc consts -- 9.2560 15.1565 34.6786 IR Inten -- 135.4933 3.7315 711.4108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.02 0.00 -0.03 0.57 0.00 0.04 -0.04 2 6 0.00 -0.13 -0.02 0.00 -0.03 -0.57 0.00 -0.04 -0.04 3 6 0.00 0.42 -0.22 0.00 -0.01 0.03 0.00 0.31 0.50 4 8 0.00 -0.35 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.33 0.29 0.00 0.36 0.20 0.00 -0.03 0.01 6 1 0.00 -0.33 -0.29 0.00 0.36 -0.20 0.00 0.03 0.01 7 6 0.00 0.42 0.22 0.00 -0.01 -0.03 0.00 -0.31 0.50 8 8 0.00 -0.03 -0.02 0.00 0.01 0.00 0.00 0.18 -0.35 9 8 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.18 -0.35 19 20 21 A' A" A' Frequencies -- 2195.4033 3240.3538 3252.6398 Red. masses -- 12.8634 1.0817 1.0972 Frc consts -- 36.5288 6.6918 6.8391 IR Inten -- 50.3141 112.8504 107.7269 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 0.00 -0.04 -0.04 0.00 -0.05 -0.04 2 6 0.00 -0.06 0.02 0.00 0.04 -0.04 0.00 -0.05 0.04 3 6 0.00 0.27 0.54 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.04 -0.07 0.00 0.54 0.46 0.00 0.54 0.46 6 1 0.00 -0.04 0.07 0.00 -0.54 0.46 0.00 0.54 -0.46 7 6 0.00 0.27 -0.54 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 -0.16 0.32 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.16 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 282.04294 727.990071010.03300 X 0.00000 0.00030 1.00000 Y 0.00000 1.00000 -0.00030 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30709 0.11898 0.08575 Rotational constants (GHZ): 6.39882 2.47907 1.78681 Zero-point vibrational energy 153535.4 (Joules/Mol) 36.69583 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.96 382.38 550.68 751.29 860.28 (Kelvin) 1002.75 1012.66 1095.35 1313.53 1405.63 1513.11 1562.65 1579.90 1725.14 1871.42 1990.97 2549.40 3040.34 3158.69 4662.14 4679.82 Zero-point correction= 0.058479 (Hartree/Particle) Thermal correction to Energy= 0.063632 Thermal correction to Enthalpy= 0.064576 Thermal correction to Gibbs Free Energy= 0.029328 Sum of electronic and zero-point Energies= -0.063346 Sum of electronic and thermal Energies= -0.058192 Sum of electronic and thermal Enthalpies= -0.057248 Sum of electronic and thermal Free Energies= -0.092496 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.930 18.001 74.186 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.830 Vibrational 38.152 12.040 7.697 Vibration 1 0.620 1.896 2.602 Vibration 2 0.672 1.736 1.624 Vibration 3 0.752 1.507 1.028 Vibration 4 0.877 1.201 0.605 Vibration 5 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.323641D-13 -13.489936 -31.061725 Total V=0 0.256014D+14 13.408264 30.873668 Vib (Bot) 0.520634D-26 -26.283467 -60.519920 Vib (Bot) 1 0.130050D+01 0.114111 0.262749 Vib (Bot) 2 0.728732D+00 -0.137432 -0.316449 Vib (Bot) 3 0.471491D+00 -0.326527 -0.751856 Vib (Bot) 4 0.308503D+00 -0.510741 -1.176025 Vib (Bot) 5 0.250261D+00 -0.601607 -1.385251 Vib (V=0) 0.411843D+01 0.614732 1.415473 Vib (V=0) 1 0.189331D+01 0.277221 0.638325 Vib (V=0) 2 0.138377D+01 0.141064 0.324812 Vib (V=0) 3 0.118724D+01 0.074540 0.171634 Vib (V=0) 4 0.108751D+01 0.036435 0.083895 Vib (V=0) 5 0.105913D+01 0.024951 0.057451 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.163018D+06 5.212235 12.001614 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061402 -0.000059104 -0.000041491 2 6 -0.000021998 0.000082703 -0.000040758 3 6 -0.000020397 0.000054318 0.000020103 4 8 0.000080545 -0.000022334 -0.000009043 5 1 0.000012778 0.000013803 0.000025494 6 1 0.000003758 -0.000018660 0.000025326 7 6 -0.000045549 -0.000036200 0.000019635 8 8 0.000030651 0.000008998 0.000000451 9 8 0.000021614 -0.000023524 0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082703 RMS 0.000036832 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058268 RMS 0.000022679 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 --- 0.00916 0.01018 0.02073 0.02679 0.04406 Eigenvalues --- 0.05435 0.09036 0.09529 0.12230 0.16718 Eigenvalues --- 0.23836 0.29596 0.32987 0.36220 0.38109 Eigenvalues --- 0.39428 0.42059 0.51534 0.77590 1.19064 Eigenvalues --- 1.20354 Angle between quadratic step and forces= 58.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020489 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 2.03D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54856 0.00006 0.00000 0.00010 0.00010 2.54867 R2 2.06076 0.00000 0.00000 -0.00001 -0.00001 2.06075 R3 2.82983 -0.00003 0.00000 -0.00009 -0.00009 2.82975 R4 2.82983 -0.00003 0.00000 -0.00009 -0.00009 2.82975 R5 2.06076 0.00000 0.00000 -0.00001 -0.00001 2.06075 R6 2.66308 0.00000 0.00000 -0.00001 -0.00001 2.66307 R7 2.29889 -0.00003 0.00000 -0.00003 -0.00003 2.29886 R8 2.66308 0.00000 0.00000 -0.00001 -0.00001 2.66307 R9 2.29889 -0.00003 0.00000 -0.00003 -0.00003 2.29886 A1 2.27569 -0.00002 0.00000 -0.00026 -0.00026 2.27542 A2 1.88454 0.00001 0.00000 0.00003 0.00003 1.88458 A3 2.12295 0.00001 0.00000 0.00023 0.00023 2.12318 A4 1.88454 0.00001 0.00000 0.00003 0.00003 1.88458 A5 2.27569 -0.00002 0.00000 -0.00026 -0.00026 2.27542 A6 2.12295 0.00001 0.00000 0.00023 0.00023 2.12318 A7 1.88973 -0.00004 0.00000 -0.00012 -0.00012 1.88961 A8 2.35084 0.00000 0.00000 0.00000 0.00000 2.35084 A9 2.04262 0.00004 0.00000 0.00012 0.00012 2.04274 A10 1.87624 0.00006 0.00000 0.00016 0.00016 1.87640 A11 1.88973 -0.00004 0.00000 -0.00012 -0.00012 1.88961 A12 2.35084 0.00000 0.00000 0.00000 0.00000 2.35084 A13 2.04262 0.00004 0.00000 0.00012 0.00012 2.04274 D1 3.14086 0.00002 0.00000 0.00073 0.00073 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14086 -0.00002 0.00000 -0.00073 -0.00073 -3.14159 D5 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D6 3.14141 0.00001 0.00000 0.00018 0.00018 -3.14159 D7 -3.14105 -0.00001 0.00000 -0.00055 -0.00055 -3.14159 D8 0.00047 -0.00001 0.00000 -0.00047 -0.00047 0.00000 D9 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D10 -3.14141 -0.00001 0.00000 -0.00018 -0.00018 3.14159 D11 3.14105 0.00001 0.00000 0.00055 0.00055 3.14159 D12 -0.00047 0.00001 0.00000 0.00047 0.00047 0.00000 D13 -0.00017 0.00001 0.00000 0.00017 0.00017 0.00000 D14 3.14136 0.00001 0.00000 0.00023 0.00023 -3.14159 D15 0.00017 -0.00001 0.00000 -0.00017 -0.00017 0.00000 D16 -3.14136 -0.00001 0.00000 -0.00023 -0.00023 3.14159 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000519 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-6.076656D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3486 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4975 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4975 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4092 -DE/DX = 0.0 ! ! R7 R(3,9) 1.2165 -DE/DX = 0.0 ! ! R8 R(4,7) 1.4092 -DE/DX = 0.0 ! ! R9 R(7,8) 1.2165 -DE/DX = 0.0 ! ! A1 A(2,1,5) 130.3873 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.9764 -DE/DX = 0.0 ! ! A3 A(5,1,7) 121.6363 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9764 -DE/DX = 0.0 ! ! A5 A(1,2,6) 130.3873 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.6363 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2733 -DE/DX = 0.0 ! ! A8 A(2,3,9) 134.6932 -DE/DX = 0.0 ! ! A9 A(4,3,9) 117.0335 -DE/DX = 0.0 ! ! A10 A(3,4,7) 107.5006 -DE/DX = 0.0001 ! ! A11 A(1,7,4) 108.2733 -DE/DX = 0.0 ! ! A12 A(1,7,8) 134.6932 -DE/DX = 0.0 ! ! A13 A(4,7,8) 117.0335 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.9582 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,6) -179.9582 -DE/DX = 0.0 ! ! D5 D(2,1,7,4) -0.0061 -DE/DX = 0.0 ! ! D6 D(2,1,7,8) -180.0103 -DE/DX = 0.0 ! ! D7 D(5,1,7,4) -179.9687 -DE/DX = 0.0 ! ! D8 D(5,1,7,8) 0.0271 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0061 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0103 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) 179.9687 -DE/DX = 0.0 ! ! D12 D(6,2,3,9) -0.0271 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) -0.0098 -DE/DX = 0.0 ! ! D14 D(9,3,4,7) -180.0131 -DE/DX = 0.0 ! ! D15 D(3,4,7,1) 0.0098 -DE/DX = 0.0 ! ! 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0.00078446,-0.00169213,0.00000541,-0.01464639,0.02061991,0.00052392,-0 .00172708,-0.00865875,-0.00005250,-0.19820977,1.13523838,0.00016628,-0 .00002806,0.00000296,0.00087922,-0.00164735,0.01822979,0.00340726,-0.0 1498197,-0.05389818,-0.00035957,-0.00051434,0.01114497,-0.00006785,0.0 0000936,-0.00149019,-0.00003199,-0.00001456,-0.00061142,0.00016013,0.0 0006224,0.00436276,-0.00005770,0.00000266,-0.00080150,-0.00409579,0.01 711202,0.02306082||0.00006140,0.00005910,0.00004149,0.00002200,-0.0000 8270,0.00004076,0.00002040,-0.00005432,-0.00002010,-0.00008054,0.00002 233,0.00000904,-0.00001278,-0.00001380,-0.00002549,-0.00000376,0.00001 866,-0.00002533,0.00004555,0.00003620,-0.00001964,-0.00003065,-0.00000 900,-0.00000045,-0.00002161,0.00002352,-0.00000028|||@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 18:49:05 2015.