Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8944. 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 17-Nov-2017 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_ irc_5.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.26006 0.29412 0. C -3.32721 0.77486 0.74331 C -3.51561 2.21067 0.9629 C -2.5583 3.01557 1.5348 H -4.22094 -1.09951 1.45257 H -2.04501 0.79746 -0.94806 C -4.42515 -0.06299 1.20001 C -4.85825 2.70278 0.70791 H -1.88371 2.67069 2.3195 C -5.90993 1.85161 0.84293 C -5.67735 0.46693 1.20871 H -4.98622 3.76178 0.48984 H -6.93604 2.17842 0.70555 H -6.54631 -0.13742 1.47351 O -0.87851 2.59189 0.47775 O -0.36633 0.677 2.05698 S -0.41142 1.19217 0.70512 H -2.09027 -0.77374 -0.06601 H -2.60481 4.09796 1.4426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.260062 0.294118 0.000000 2 6 0 -3.327207 0.774859 0.743314 3 6 0 -3.515608 2.210675 0.962902 4 6 0 -2.558300 3.015574 1.534802 5 1 0 -4.220945 -1.099505 1.452572 6 1 0 -2.045011 0.797462 -0.948064 7 6 0 -4.425149 -0.062987 1.200011 8 6 0 -4.858248 2.702785 0.707906 9 1 0 -1.883713 2.670695 2.319495 10 6 0 -5.909926 1.851614 0.842933 11 6 0 -5.677353 0.466933 1.208711 12 1 0 -4.986216 3.761777 0.489843 13 1 0 -6.936039 2.178423 0.705551 14 1 0 -6.546309 -0.137424 1.473505 15 8 0 -0.878511 2.591890 0.477750 16 8 0 -0.366330 0.677000 2.056980 17 16 0 -0.411419 1.192174 0.705122 18 1 0 -2.090272 -0.773741 -0.066006 19 1 0 -2.604806 4.097965 1.442596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386516 0.000000 3 C 2.485310 1.464678 0.000000 4 C 3.138612 2.497694 1.375271 0.000000 5 H 2.810198 2.194323 3.419732 4.439034 0.000000 6 H 1.094727 2.122568 2.794927 3.368696 3.754494 7 C 2.501030 1.454660 2.460289 3.615902 1.086212 8 C 3.612946 2.462161 1.452542 2.464012 3.926588 9 H 3.342127 2.856959 2.171415 1.090758 4.519803 10 C 4.056826 2.799958 2.424062 3.614814 3.454478 11 C 3.628874 2.415491 2.788225 4.041089 2.152747 12 H 4.438076 3.426111 2.189153 2.746550 5.014434 13 H 5.090498 3.872349 3.430250 4.533550 4.321410 14 H 4.552951 3.424625 3.867743 5.084228 2.516616 15 O 2.723359 3.060758 2.708316 2.029423 5.074302 16 O 2.822054 3.240692 3.669757 3.247511 4.287113 17 S 2.172828 2.945748 3.277161 2.936368 4.508100 18 H 1.083286 2.140834 3.463665 4.140114 2.636659 19 H 4.082791 3.471872 2.149774 1.087306 5.442949 6 7 8 9 10 6 H 0.000000 7 C 3.319587 0.000000 8 C 3.779788 2.842400 0.000000 9 H 3.769875 3.896814 3.383210 0.000000 10 C 4.388220 2.449033 1.359688 4.365950 0.000000 11 C 4.237315 1.359745 2.433264 4.525717 1.450939 12 H 4.416495 3.930389 1.088757 3.763457 2.150962 13 H 5.344497 3.401908 2.142936 5.326645 1.085627 14 H 5.196123 2.140014 3.391530 5.508269 2.181485 15 O 2.571700 4.488727 3.987929 2.099682 5.098677 16 O 3.444237 4.213786 5.108927 2.519164 5.795264 17 S 2.357423 4.234427 4.696407 2.638157 5.539624 18 H 1.802430 2.749476 4.510750 4.194928 4.723179 19 H 4.113629 4.548188 2.750327 1.823740 4.040978 11 12 13 14 15 11 C 0.000000 12 H 3.442447 0.000000 13 H 2.183268 2.520982 0.000000 14 H 1.091076 4.313380 2.470787 0.000000 15 O 5.298927 4.271068 6.075894 6.369036 0.000000 16 O 5.382439 5.771925 6.873260 6.260661 2.534384 17 S 5.339442 5.251473 6.598739 6.324169 1.493010 18 H 4.003914 5.409841 5.726433 4.757232 3.618219 19 H 4.762315 2.586866 4.794524 5.785752 2.485817 16 17 18 19 16 O 0.000000 17 S 1.447397 0.000000 18 H 3.095754 2.697778 0.000000 19 H 4.134156 3.714625 5.125831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2026903 0.6857204 0.5838192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4631357975 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.407647346580E-01 A.U. after 24 cycles NFock= 23 Conv=0.80D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.66D-03 Max=3.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.10D-04 Max=5.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.57D-05 Max=9.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.31D-05 Max=3.43D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.96D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.89D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.65D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.52D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=3.23D-08 Max=3.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.95D-09 Max=5.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.15657 -1.10580 -1.04246 -1.00389 -0.99439 Alpha occ. eigenvalues -- -0.91881 -0.84169 -0.77276 -0.75451 -0.71414 Alpha occ. eigenvalues -- -0.63421 -0.60631 -0.60389 -0.55233 -0.54611 Alpha occ. eigenvalues -- -0.53943 -0.52829 -0.52719 -0.51210 -0.48829 Alpha occ. eigenvalues -- -0.46945 -0.46286 -0.45389 -0.42883 -0.41414 Alpha occ. eigenvalues -- -0.38748 -0.36831 -0.35429 -0.29237 Alpha virt. eigenvalues -- -0.05220 0.00141 0.02105 0.03271 0.04199 Alpha virt. eigenvalues -- 0.07043 0.08917 0.13617 0.14076 0.15187 Alpha virt. eigenvalues -- 0.16096 0.17487 0.18044 0.18672 0.19577 Alpha virt. eigenvalues -- 0.19858 0.20225 0.20566 0.21045 0.21776 Alpha virt. eigenvalues -- 0.22109 0.22406 0.24374 0.25912 0.27064 Alpha virt. eigenvalues -- 0.27739 0.28125 0.31285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.775517 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.492668 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.408173 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.878846 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.817433 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.777504 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.385563 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.954101 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848423 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327785 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.950075 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862473 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835275 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863707 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.762609 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.681891 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.702325 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809261 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.866371 Mulliken charges: 1 1 C -0.775517 2 C 0.507332 3 C -0.408173 4 C 0.121154 5 H 0.182567 6 H 0.222496 7 C -0.385563 8 C 0.045899 9 H 0.151577 10 C -0.327785 11 C 0.049925 12 H 0.137527 13 H 0.164725 14 H 0.136293 15 O -0.762609 16 O -0.681891 17 S 1.297675 18 H 0.190739 19 H 0.133629 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.362283 2 C 0.507332 3 C -0.408173 4 C 0.406361 7 C -0.202996 8 C 0.183426 10 C -0.163059 11 C 0.186218 15 O -0.762609 16 O -0.681891 17 S 1.297675 APT charges: 1 1 C -0.775517 2 C 0.507332 3 C -0.408173 4 C 0.121154 5 H 0.182567 6 H 0.222496 7 C -0.385563 8 C 0.045899 9 H 0.151577 10 C -0.327785 11 C 0.049925 12 H 0.137527 13 H 0.164725 14 H 0.136293 15 O -0.762609 16 O -0.681891 17 S 1.297675 18 H 0.190739 19 H 0.133629 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.362283 2 C 0.507332 3 C -0.408173 4 C 0.406361 7 C -0.202996 8 C 0.183426 10 C -0.163059 11 C 0.186218 15 O -0.762609 16 O -0.681891 17 S 1.297675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2861 Y= 0.7218 Z= -1.3570 Tot= 2.7547 N-N= 3.394631357975D+02 E-N=-6.076853725954D+02 KE=-3.420981397643D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 120.772 3.934 94.522 2.244 -8.466 44.541 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050888 -0.000006816 -0.000019193 2 6 -0.000029878 0.000021554 0.000048650 3 6 0.000022249 0.000019912 -0.000026583 4 6 -0.000019313 -0.000032387 -0.000016631 5 1 -0.000000467 -0.000002080 -0.000011509 6 1 0.000006164 0.000005690 0.000006189 7 6 -0.000007955 0.000008334 0.000007729 8 6 -0.000003590 -0.000001682 0.000021944 9 1 -0.000005409 0.000003168 -0.000000331 10 6 -0.000000821 -0.000001926 -0.000001749 11 6 0.000005952 0.000002712 0.000005441 12 1 0.000001776 -0.000001886 -0.000010481 13 1 0.000000181 -0.000000131 0.000005246 14 1 -0.000001463 -0.000000125 -0.000003634 15 8 -0.000001138 -0.000015312 0.000000866 16 8 -0.000000144 0.000002229 0.000004980 17 16 -0.000013718 -0.000001433 -0.000012677 18 1 0.000000082 0.000001579 -0.000004046 19 1 -0.000003395 -0.000001400 0.000005789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050888 RMS 0.000014463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2281 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434197 -1.120520 -0.936235 2 6 0 -0.616300 -0.637712 -0.189739 3 6 0 -0.805229 0.803762 0.034086 4 6 0 0.134189 1.606578 0.613251 5 1 0 -1.513105 -2.510549 0.527991 6 1 0 0.684952 -0.603534 -1.868675 7 6 0 -1.718618 -1.474973 0.272730 8 6 0 -2.153263 1.292970 -0.226462 9 1 0 0.837714 1.262609 1.371811 10 6 0 -3.201018 0.443107 -0.088267 11 6 0 -2.967826 -0.946136 0.277875 12 1 0 -2.279725 2.351222 -0.448091 13 1 0 -4.228580 0.767117 -0.223728 14 1 0 -3.838548 -1.547911 0.541724 15 8 0 1.841763 1.174150 -0.459592 16 8 0 2.342468 -0.734173 1.124533 17 16 0 2.299331 -0.214702 -0.223472 18 1 0 0.610877 -2.187321 -1.002800 19 1 0 0.087483 2.688803 0.528558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376192 0.000000 3 C 2.486074 1.470931 0.000000 4 C 3.150869 2.498972 1.364717 0.000000 5 H 2.805017 2.197024 3.424863 4.435265 0.000000 6 H 1.095262 2.124442 2.796716 3.368663 3.769903 7 C 2.494363 1.459447 2.466548 3.611759 1.086191 8 C 3.608832 2.468023 1.457535 2.456808 3.930109 9 H 3.342036 2.857239 2.167789 1.090264 4.524942 10 C 4.047069 2.803432 2.425870 3.601304 3.457297 11 C 3.616384 2.417325 2.792561 4.031292 2.150850 12 H 4.433582 3.430372 2.191179 2.740058 5.017694 13 H 5.080584 3.875986 3.433241 4.520949 4.322266 14 H 4.541297 3.427299 3.871574 5.073318 2.516852 15 O 2.733851 3.065574 2.717991 2.062473 5.080105 16 O 2.835053 3.238970 3.669102 3.258377 4.286819 17 S 2.192547 2.946351 3.277484 2.950425 4.513345 18 H 1.083379 2.137363 3.468006 4.151207 2.638010 19 H 4.095945 3.475192 2.143552 1.086538 5.440141 6 7 8 9 10 6 H 0.000000 7 C 3.334992 0.000000 8 C 3.788015 2.845983 0.000000 9 H 3.742536 3.903482 3.391363 0.000000 10 C 4.400689 2.450889 1.356154 4.372043 0.000000 11 C 4.250628 1.356545 2.435460 4.534025 1.455485 12 H 4.420175 3.933724 1.088581 3.770351 2.149222 13 H 5.359789 3.401962 2.140904 5.334660 1.085918 14 H 5.211902 2.138172 3.391298 5.518650 2.183458 15 O 2.546348 4.497829 4.003586 2.090449 5.109006 16 O 3.423992 4.215065 5.113325 2.512482 5.795438 17 S 2.337543 4.240096 4.700924 2.619866 5.541194 18 H 1.806546 2.749721 4.511718 4.194311 4.720812 19 H 4.116209 4.545819 2.745787 1.818777 4.029622 11 12 13 14 15 11 C 0.000000 12 H 3.445733 0.000000 13 H 2.185485 2.521461 0.000000 14 H 1.090829 4.314267 2.469291 0.000000 15 O 5.307694 4.286291 6.088545 6.377945 0.000000 16 O 5.381540 5.775593 6.873889 6.261533 2.530189 17 S 5.341281 5.253777 6.601333 6.327442 1.481227 18 H 3.998472 5.409404 5.723286 4.753081 3.620724 19 H 4.755053 2.582920 4.784058 5.776126 2.519546 16 17 18 19 16 O 0.000000 17 S 1.445278 0.000000 18 H 3.104125 2.710988 0.000000 19 H 4.142089 3.726682 5.137663 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1988137 0.6845451 0.5830672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3505153004 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 5.117582 -2.665425 -1.759134 Rot= 1.000000 -0.000022 0.000011 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400706646219E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.48D-03 Max=6.19D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.50D-03 Max=2.55D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.83D-04 Max=5.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.99D-05 Max=8.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.21D-05 Max=2.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.04D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.35D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=3.21D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.35D-09 Max=5.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007016836 -0.002643533 -0.004307239 2 6 0.000230123 -0.000344996 -0.000268040 3 6 -0.000043298 0.001088350 0.000550474 4 6 -0.007629359 0.001681492 0.006046326 5 1 0.000004931 -0.000016275 0.000302748 6 1 0.000879197 0.000234177 0.000729639 7 6 -0.000128105 -0.000679661 0.002000944 8 6 -0.001143219 0.000689642 -0.002022462 9 1 0.000319212 0.000342539 -0.000921419 10 6 0.000258413 0.000507658 -0.000059740 11 6 0.000375461 -0.000831424 0.000017173 12 1 -0.000078791 -0.000006933 -0.000383133 13 1 -0.000030963 -0.000046580 0.000082652 14 1 -0.000003110 0.000031097 -0.000034105 15 8 0.009646311 -0.004652637 -0.005310436 16 8 0.000853796 -0.000500964 -0.001211008 17 16 0.004813144 0.005256261 0.004128224 18 1 -0.000418047 -0.000188747 -0.000357034 19 1 -0.000888860 0.000080535 0.001016435 ------------------------------------------------------------------- Cartesian Forces: Max 0.009646311 RMS 0.002661135 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018743 at pt 19 Maximum DWI gradient std dev = 0.039985179 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22787 NET REACTION COORDINATE UP TO THIS POINT = 0.22787 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420837 -1.125070 -0.943206 2 6 0 -0.615097 -0.638805 -0.190965 3 6 0 -0.804558 0.806523 0.035628 4 6 0 0.119660 1.609206 0.623329 5 1 0 -1.512934 -2.510751 0.534215 6 1 0 0.703636 -0.596568 -1.859214 7 6 0 -1.719389 -1.476035 0.276453 8 6 0 -2.155872 1.293924 -0.230134 9 1 0 0.848265 1.267609 1.356728 10 6 0 -3.200491 0.444266 -0.088480 11 6 0 -2.966892 -0.947868 0.278061 12 1 0 -2.281517 2.351077 -0.456264 13 1 0 -4.229282 0.766103 -0.222194 14 1 0 -3.838822 -1.547688 0.541098 15 8 0 1.854803 1.168270 -0.466834 16 8 0 2.343768 -0.735007 1.123115 17 16 0 2.302720 -0.211290 -0.220652 18 1 0 0.601338 -2.191174 -1.010489 19 1 0 0.067873 2.691241 0.549868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369481 0.000000 3 C 2.488124 1.475200 0.000000 4 C 3.165597 2.501298 1.357891 0.000000 5 H 2.800421 2.199132 3.428512 4.432533 0.000000 6 H 1.094697 2.126945 2.798882 3.371867 3.782299 7 C 2.488235 1.462496 2.470827 3.608481 1.086141 8 C 3.605473 2.472037 1.460904 2.450683 3.933594 9 H 3.346237 2.858530 2.165578 1.088774 4.530761 10 C 4.038241 2.804962 2.426340 3.589868 3.459441 11 C 3.605497 2.417943 2.795058 4.023014 2.149934 12 H 4.429834 3.433182 2.192946 2.735241 5.020871 13 H 5.071489 3.877767 3.434653 4.509880 4.323017 14 H 4.530614 3.428468 3.873573 5.063824 2.517399 15 O 2.746379 3.072789 2.730482 2.096092 5.087136 16 O 2.849472 3.238972 3.670272 3.269828 4.286516 17 S 2.213269 2.949119 3.279756 2.965174 4.518469 18 H 1.083368 2.135693 3.472333 4.164644 2.637876 19 H 4.113160 3.479151 2.139566 1.085762 5.436904 6 7 8 9 10 6 H 0.000000 7 C 3.347474 0.000000 8 C 3.795346 2.849530 0.000000 9 H 3.719994 3.909913 3.397597 0.000000 10 C 4.411467 2.452427 1.353962 4.377093 0.000000 11 C 4.261940 1.354706 2.437550 4.541727 1.458409 12 H 4.423575 3.936959 1.088344 3.775763 2.148419 13 H 5.373116 3.402263 2.139553 5.340972 1.086218 14 H 5.224945 2.137094 3.391442 5.528104 2.184426 15 O 2.525582 4.507735 4.019619 2.085273 5.120872 16 O 3.406389 4.216065 5.118066 2.510293 5.796331 17 S 2.321723 4.245474 4.705826 2.605898 5.543694 18 H 1.809300 2.748348 4.511882 4.198555 4.716943 19 H 4.125235 4.542604 2.739697 1.812944 4.017286 11 12 13 14 15 11 C 0.000000 12 H 3.448479 0.000000 13 H 2.186682 2.522046 0.000000 14 H 1.090520 4.315125 2.467530 0.000000 15 O 5.318050 4.302126 6.102268 6.388249 0.000000 16 O 5.381685 5.780278 6.875185 6.262876 2.527743 17 S 5.344163 5.257040 6.604721 6.331253 1.471197 18 H 3.992298 5.408333 5.718548 4.747265 3.626652 19 H 4.746240 2.578304 4.771559 5.764622 2.558563 16 17 18 19 16 O 0.000000 17 S 1.442800 0.000000 18 H 3.115887 2.727358 0.000000 19 H 4.153009 3.743384 5.153376 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1935642 0.6830497 0.5820920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.1821314354 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000025 0.000106 0.000077 Rot= 1.000000 -0.000032 0.000011 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.384332009951E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.35D-03 Max=2.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.49D-04 Max=5.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=8.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.04D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.87D-06 Max=6.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.74D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.22D-07 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=3.02D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.81D-09 Max=4.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010841723 -0.003882010 -0.006391199 2 6 0.000392719 -0.000541110 -0.000787682 3 6 -0.000101048 0.001750485 0.001097268 4 6 -0.011505559 0.002530395 0.008789068 5 1 0.000021628 -0.000003155 0.000462689 6 1 0.001144825 0.000304031 0.000815249 7 6 -0.000411508 -0.000837035 0.003102638 8 6 -0.001960751 0.000810158 -0.003124639 9 1 0.000537750 0.000471249 -0.001127142 10 6 0.000276914 0.000677691 -0.000172666 11 6 0.000590495 -0.001243395 0.000174091 12 1 -0.000130956 -0.000017008 -0.000581706 13 1 -0.000045847 -0.000086738 0.000093464 14 1 -0.000021417 0.000020523 -0.000029667 15 8 0.014650976 -0.006011754 -0.008343256 16 8 0.001533061 -0.001039123 -0.001537260 17 16 0.008062775 0.007205770 0.006574145 18 1 -0.000737559 -0.000272467 -0.000599405 19 1 -0.001454774 0.000163496 0.001586009 ------------------------------------------------------------------- Cartesian Forces: Max 0.014650976 RMS 0.004014247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011891 at pt 45 Maximum DWI gradient std dev = 0.020363042 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22791 NET REACTION COORDINATE UP TO THIS POINT = 0.45578 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407655 -1.129704 -0.950748 2 6 0 -0.614642 -0.639481 -0.192099 3 6 0 -0.804625 0.808779 0.037148 4 6 0 0.105744 1.612166 0.633561 5 1 0 -1.512506 -2.510646 0.540792 6 1 0 0.719427 -0.591626 -1.850926 7 6 0 -1.719992 -1.476905 0.280223 8 6 0 -2.158378 1.294750 -0.233897 9 1 0 0.857156 1.273720 1.343094 10 6 0 -3.200225 0.444995 -0.088757 11 6 0 -2.966212 -0.949340 0.278375 12 1 0 -2.283430 2.350734 -0.464697 13 1 0 -4.230086 0.764798 -0.221096 14 1 0 -3.839143 -1.547495 0.540826 15 8 0 1.868040 1.163279 -0.474485 16 8 0 2.345256 -0.736075 1.121873 17 16 0 2.306531 -0.208190 -0.217621 18 1 0 0.590079 -2.195297 -1.019333 19 1 0 0.046249 2.693986 0.572890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364169 0.000000 3 C 2.490637 1.478548 0.000000 4 C 3.181043 2.504113 1.352742 0.000000 5 H 2.796196 2.201033 3.431229 4.430002 0.000000 6 H 1.094098 2.129258 2.801552 3.377274 3.792687 7 C 2.482483 1.464980 2.474132 3.605623 1.086079 8 C 3.602273 2.475099 1.463653 2.445298 3.936792 9 H 3.352642 2.860655 2.164066 1.087476 4.536564 10 C 4.029827 2.805710 2.426333 3.579590 3.461293 11 C 3.595310 2.418107 2.796717 4.015517 2.149373 12 H 4.426243 3.435192 2.194615 2.731264 5.023778 13 H 5.062625 3.878695 3.435463 4.499765 4.323685 14 H 4.520469 3.429151 3.874793 5.055115 2.518115 15 O 2.759950 3.081136 2.744190 2.129543 5.094762 16 O 2.864437 3.239884 3.672186 3.281478 4.285917 17 S 2.234367 2.952950 3.283051 2.980213 4.523443 18 H 1.083269 2.134534 3.476467 4.178925 2.637100 19 H 4.131911 3.483387 2.136589 1.085153 5.433134 6 7 8 9 10 6 H 0.000000 7 C 3.358018 0.000000 8 C 3.801967 2.852818 0.000000 9 H 3.701384 3.916290 3.403056 0.000000 10 C 4.420803 2.453760 1.352256 4.381704 0.000000 11 C 4.271512 1.353290 2.439459 4.549040 1.460725 12 H 4.426766 3.939947 1.088121 3.780390 2.147949 13 H 5.384599 3.402518 2.138455 5.346562 1.086462 14 H 5.235908 2.136282 3.391685 5.536977 2.185087 15 O 2.508704 4.518200 4.035741 2.082708 5.133423 16 O 3.391419 4.217042 5.122995 2.510509 5.797665 17 S 2.309461 4.250926 4.711104 2.594720 5.546857 18 H 1.811088 2.746154 4.511247 4.205529 4.712062 19 H 4.138031 4.538898 2.732973 1.807745 4.004414 11 12 13 14 15 11 C 0.000000 12 H 3.450918 0.000000 13 H 2.187491 2.522698 0.000000 14 H 1.090266 4.315960 2.465778 0.000000 15 O 5.329160 4.317967 6.116382 6.399304 0.000000 16 O 5.382254 5.785354 6.876868 6.264408 2.526586 17 S 5.347629 5.260882 6.608637 6.335479 1.462594 18 H 3.985431 5.406576 5.712560 4.740438 3.634568 19 H 4.736611 2.573288 4.758069 5.752170 2.599804 16 17 18 19 16 O 0.000000 17 S 1.440280 0.000000 18 H 3.129655 2.745459 0.000000 19 H 4.165590 3.762501 5.170689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1876079 0.6813763 0.5809994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.9835651313 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000113 0.000094 0.000085 Rot= 1.000000 -0.000035 0.000008 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.363567003880E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.15D-04 Max=5.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.54D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.13D-07 Max=5.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.10D-07 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.75D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=4.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012286722 -0.004450297 -0.007735809 2 6 -0.000143949 -0.000311054 -0.000894935 3 6 -0.000665142 0.001718495 0.001300706 4 6 -0.012692743 0.003096395 0.010014663 5 1 0.000044958 0.000022655 0.000536975 6 1 0.001072051 0.000218537 0.000743425 7 6 -0.000400823 -0.000718196 0.003617410 8 6 -0.002245364 0.000742797 -0.003632201 9 1 0.000511929 0.000600612 -0.001104587 10 6 0.000056159 0.000378372 -0.000285604 11 6 0.000450149 -0.001198970 0.000373345 12 1 -0.000159871 -0.000040849 -0.000696877 13 1 -0.000064314 -0.000121992 0.000071385 14 1 -0.000031560 0.000014387 -0.000006063 15 8 0.016992514 -0.005640033 -0.010071457 16 8 0.002037595 -0.001535704 -0.001448448 17 16 0.010351278 0.007356664 0.008049550 18 1 -0.000992841 -0.000331412 -0.000779580 19 1 -0.001833301 0.000199592 0.001948103 ------------------------------------------------------------------- Cartesian Forces: Max 0.016992514 RMS 0.004611472 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007092 at pt 34 Maximum DWI gradient std dev = 0.010834857 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22793 NET REACTION COORDINATE UP TO THIS POINT = 0.68371 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394705 -1.134307 -0.958816 2 6 0 -0.614896 -0.639751 -0.193182 3 6 0 -0.805362 0.810623 0.038665 4 6 0 0.092474 1.615349 0.643813 5 1 0 -1.511836 -2.510208 0.547515 6 1 0 0.732081 -0.588651 -1.844215 7 6 0 -1.720474 -1.477512 0.284047 8 6 0 -2.160835 1.295378 -0.237706 9 1 0 0.864234 1.280872 1.331185 10 6 0 -3.200274 0.445273 -0.089133 11 6 0 -2.965816 -0.950553 0.278888 12 1 0 -2.285476 2.350088 -0.473517 13 1 0 -4.231055 0.763187 -0.220493 14 1 0 -3.839524 -1.547366 0.540950 15 8 0 1.881435 1.159255 -0.482533 16 8 0 2.346954 -0.737415 1.120885 17 16 0 2.310788 -0.205440 -0.214393 18 1 0 0.576979 -2.199639 -1.029388 19 1 0 0.022613 2.696832 0.597546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360175 0.000000 3 C 2.493568 1.481086 0.000000 4 C 3.196931 2.507272 1.349036 0.000000 5 H 2.792317 2.202666 3.433067 4.427562 0.000000 6 H 1.093386 2.131401 2.804806 3.384819 3.801041 7 C 2.477193 1.466933 2.476531 3.603055 1.086004 8 C 3.599188 2.477224 1.465836 2.440668 3.939575 9 H 3.361198 2.863619 2.163167 1.086264 4.542261 10 C 4.021852 2.805758 2.425988 3.570501 3.462803 11 C 3.585915 2.417907 2.797680 4.008761 2.149126 12 H 4.422657 3.436360 2.196138 2.728171 5.026281 13 H 5.054034 3.878864 3.435809 4.490669 4.324245 14 H 4.510944 3.429422 3.875376 5.047173 2.518976 15 O 2.774461 3.090601 2.758998 2.162651 5.102964 16 O 2.879923 3.241738 3.674877 3.293293 4.285068 17 S 2.255733 2.957821 3.287371 2.995448 4.528234 18 H 1.083115 2.133789 3.480414 4.193863 2.635569 19 H 4.151908 3.487758 2.134402 1.084724 5.428655 6 7 8 9 10 6 H 0.000000 7 C 3.366690 0.000000 8 C 3.807808 2.855707 0.000000 9 H 3.687241 3.922486 3.407738 0.000000 10 C 4.428625 2.454826 1.350994 4.385859 0.000000 11 C 4.279367 1.352254 2.441121 4.555861 1.462443 12 H 4.429521 3.942544 1.087914 3.784290 2.147773 13 H 5.394132 3.402691 2.137600 5.351418 1.086662 14 H 5.244780 2.135708 3.391975 5.545155 2.185464 15 O 2.496071 4.529231 4.051965 2.083041 5.146678 16 O 3.379610 4.218058 5.128175 2.513198 5.799537 17 S 2.301192 4.256487 4.716822 2.586591 5.550758 18 H 1.811982 2.743150 4.509715 4.215303 4.706089 19 H 4.154508 4.534510 2.725650 1.803190 3.990996 11 12 13 14 15 11 C 0.000000 12 H 3.453000 0.000000 13 H 2.187947 2.523401 0.000000 14 H 1.090058 4.316753 2.464091 0.000000 15 O 5.341058 4.333742 6.130911 6.411138 0.000000 16 O 5.383300 5.790873 6.879048 6.266168 2.526858 17 S 5.351735 5.265312 6.613167 6.340161 1.455553 18 H 3.977839 5.403949 5.705246 4.732538 3.644561 19 H 4.726063 2.568012 4.743613 5.738686 2.643092 16 17 18 19 16 O 0.000000 17 S 1.437801 0.000000 18 H 3.145566 2.765346 0.000000 19 H 4.179772 3.783936 5.189380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810062 0.6795137 0.5797882 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7542260528 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000208 0.000080 0.000087 Rot= 1.000000 -0.000039 0.000006 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.341111654639E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=4.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.74D-05 Max=7.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.15D-06 Max=6.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=9.87D-08 Max=8.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.47D-08 Max=1.86D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.86D-09 Max=3.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012604198 -0.004491130 -0.008363927 2 6 -0.000665748 -0.000009479 -0.001018147 3 6 -0.001154964 0.001537583 0.001452662 4 6 -0.012654219 0.003315768 0.010263274 5 1 0.000065354 0.000054129 0.000568520 6 1 0.000875066 0.000099637 0.000594464 7 6 -0.000385461 -0.000464803 0.003802825 8 6 -0.002363952 0.000524605 -0.003785886 9 1 0.000417661 0.000683834 -0.000987380 10 6 -0.000240258 0.000022544 -0.000428789 11 6 0.000224812 -0.001051402 0.000616055 12 1 -0.000175969 -0.000070826 -0.000748738 13 1 -0.000083213 -0.000150281 0.000027038 14 1 -0.000037064 0.000007924 0.000030938 15 8 0.017789146 -0.004671470 -0.010892752 16 8 0.002372341 -0.001948612 -0.001132352 17 16 0.011836907 0.006784419 0.008773677 18 1 -0.001172359 -0.000357108 -0.000895670 19 1 -0.002043882 0.000184669 0.002124189 ------------------------------------------------------------------- Cartesian Forces: Max 0.017789146 RMS 0.004803189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003941 at pt 34 Maximum DWI gradient std dev = 0.007315118 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22795 NET REACTION COORDINATE UP TO THIS POINT = 0.91166 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381961 -1.138735 -0.967240 2 6 0 -0.615682 -0.639676 -0.194349 3 6 0 -0.806586 0.812183 0.040265 4 6 0 0.079794 1.618608 0.653947 5 1 0 -1.510954 -2.509392 0.554404 6 1 0 0.741929 -0.587302 -1.839102 7 6 0 -1.720915 -1.477829 0.287905 8 6 0 -2.163312 1.295749 -0.241511 9 1 0 0.869778 1.288806 1.320807 10 6 0 -3.200646 0.445175 -0.089657 11 6 0 -2.965683 -0.951573 0.279648 12 1 0 -2.287651 2.349099 -0.482613 13 1 0 -4.232220 0.761279 -0.220501 14 1 0 -3.839953 -1.547304 0.541580 15 8 0 1.894929 1.156064 -0.490874 16 8 0 2.348833 -0.739012 1.120176 17 16 0 2.315440 -0.202992 -0.211025 18 1 0 0.562271 -2.204056 -1.040437 19 1 0 -0.002508 2.699481 0.623261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357097 0.000000 3 C 2.496756 1.483032 0.000000 4 C 3.212864 2.510606 1.346327 0.000000 5 H 2.788769 2.204083 3.434142 4.425017 0.000000 6 H 1.092611 2.133322 2.808644 3.394077 3.807727 7 C 2.472340 1.468540 2.478200 3.600619 1.085923 8 C 3.596083 2.478559 1.467631 2.436721 3.941846 9 H 3.371363 2.867287 2.162673 1.085148 4.547700 10 C 4.014225 2.805335 2.425510 3.562468 3.464007 11 C 3.577218 2.417532 2.798185 4.002607 2.149076 12 H 4.418901 3.436765 2.197514 2.725837 5.028280 13 H 5.045626 3.878493 3.435922 4.482538 4.324703 14 H 4.502003 3.429476 3.875540 5.039846 2.519923 15 O 2.789641 3.100932 2.774626 2.195285 5.111577 16 O 2.895802 3.244410 3.678190 3.305189 4.283959 17 S 2.277239 2.963519 3.292533 3.010733 4.532842 18 H 1.082948 2.133242 3.484161 4.209095 2.633441 19 H 4.172460 3.492054 2.132680 1.084437 5.423331 6 7 8 9 10 6 H 0.000000 7 C 3.373840 0.000000 8 C 3.812953 2.858099 0.000000 9 H 3.677113 3.928467 3.411822 0.000000 10 C 4.435140 2.455626 1.350036 4.389702 0.000000 11 C 4.285812 1.351466 2.442512 4.562245 1.463728 12 H 4.431802 3.944650 1.087721 3.787599 2.147766 13 H 5.401917 3.402754 2.136932 5.355773 1.086824 14 H 5.251942 2.135298 3.392242 5.552683 2.185669 15 O 2.487258 4.540729 4.068294 2.085844 5.160545 16 O 3.370829 4.219168 5.133605 2.517916 5.801958 17 S 2.296577 4.262195 4.722963 2.581068 5.555363 18 H 1.812191 2.739496 4.507296 4.227307 4.699144 19 H 4.173771 4.529383 2.717972 1.799294 3.977215 11 12 13 14 15 11 C 0.000000 12 H 3.454737 0.000000 13 H 2.188180 2.524128 0.000000 14 H 1.089886 4.317473 2.462559 0.000000 15 O 5.353634 4.349412 6.145805 6.423631 0.000000 16 O 5.384771 5.796754 6.881755 6.268109 2.528403 17 S 5.356435 5.270235 6.618290 6.345270 1.449889 18 H 3.969609 5.400411 5.696723 4.723735 3.656283 19 H 4.714730 2.562734 4.728533 5.724320 2.687695 16 17 18 19 16 O 0.000000 17 S 1.435454 0.000000 18 H 3.163291 2.786715 0.000000 19 H 4.195112 3.807003 5.208795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1739850 0.6774816 0.5784791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5005391618 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000289 0.000065 0.000084 Rot= 1.000000 -0.000041 0.000004 -0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318386176775E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.58D-03 Max=6.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.32D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=9.50D-08 Max=7.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.23D-08 Max=1.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.50D-09 Max=3.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012353003 -0.004220895 -0.008538122 2 6 -0.001069435 0.000274557 -0.001170222 3 6 -0.001505410 0.001344408 0.001578619 4 6 -0.012058415 0.003293309 0.009983449 5 1 0.000080868 0.000086611 0.000577549 6 1 0.000663593 -0.000003818 0.000436267 7 6 -0.000391557 -0.000164384 0.003801465 8 6 -0.002414302 0.000239720 -0.003731063 9 1 0.000313636 0.000724515 -0.000851741 10 6 -0.000554892 -0.000299216 -0.000593839 11 6 -0.000017077 -0.000895849 0.000878147 12 1 -0.000184685 -0.000100980 -0.000760977 13 1 -0.000101188 -0.000172354 -0.000028337 14 1 -0.000040112 0.000002004 0.000077060 15 8 0.017761362 -0.003669806 -0.011117296 16 8 0.002574325 -0.002255377 -0.000746475 17 16 0.012703931 0.006032754 0.008996669 18 1 -0.001284018 -0.000355188 -0.000958852 19 1 -0.002123620 0.000139991 0.002167700 ------------------------------------------------------------------- Cartesian Forces: Max 0.017761362 RMS 0.004782266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002210 at pt 34 Maximum DWI gradient std dev = 0.005328046 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22797 NET REACTION COORDINATE UP TO THIS POINT = 1.13964 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369400 -1.142886 -0.975912 2 6 0 -0.616874 -0.639305 -0.195677 3 6 0 -0.808176 0.813546 0.041990 4 6 0 0.067645 1.621837 0.663884 5 1 0 -1.509891 -2.508175 0.561480 6 1 0 0.749443 -0.587177 -1.835440 7 6 0 -1.721366 -1.477841 0.291781 8 6 0 -2.165859 1.295830 -0.245275 9 1 0 0.874069 1.297273 1.311698 10 6 0 -3.201355 0.444757 -0.090365 11 6 0 -2.965803 -0.952453 0.280694 12 1 0 -2.289957 2.347747 -0.491898 13 1 0 -4.233609 0.759084 -0.221217 14 1 0 -3.840425 -1.547303 0.542831 15 8 0 1.908506 1.153527 -0.499410 16 8 0 2.350869 -0.740838 1.119744 17 16 0 2.320437 -0.200786 -0.207561 18 1 0 0.546224 -2.208412 -1.052276 19 1 0 -0.028560 2.701724 0.649525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354657 0.000000 3 C 2.500087 1.484540 0.000000 4 C 3.228572 2.513995 1.344302 0.000000 5 H 2.785556 2.205321 3.434546 4.422228 0.000000 6 H 1.091803 2.135032 2.812996 3.404587 3.813142 7 C 2.467902 1.469919 2.479267 3.598197 1.085840 8 C 3.592869 2.479226 1.469157 2.433391 3.943552 9 H 3.382636 2.871485 2.162429 1.084124 4.552750 10 C 4.006881 2.804607 2.425042 3.555386 3.464933 11 C 3.569160 2.417117 2.798408 3.996950 2.149137 12 H 4.414857 3.436485 2.198746 2.724163 5.029720 13 H 5.037335 3.877746 3.435962 4.475325 4.325071 14 H 4.493635 3.429451 3.875433 5.033002 2.520915 15 O 2.805248 3.111920 2.790890 2.227406 5.120448 16 O 2.911981 3.247790 3.682014 3.317100 4.282593 17 S 2.298796 2.969889 3.298389 3.025962 4.537277 18 H 1.082795 2.132758 3.487700 4.224340 2.630907 19 H 4.193023 3.496134 2.131224 1.084259 5.417116 6 7 8 9 10 6 H 0.000000 7 C 3.379830 0.000000 8 C 3.817503 2.859940 0.000000 9 H 3.670308 3.934180 3.415455 0.000000 10 C 4.440606 2.456173 1.349287 4.393364 0.000000 11 C 4.291212 1.350843 2.443631 4.568244 1.464707 12 H 4.433603 3.946209 1.087544 3.790450 2.147847 13 H 5.408230 3.402700 2.136414 5.359837 1.086956 14 H 5.257842 2.135008 3.392446 5.559606 2.185784 15 O 2.481623 4.552588 4.084763 2.090655 5.174974 16 O 3.364712 4.220402 5.139273 2.524218 5.804928 17 S 2.295062 4.268066 4.729497 2.577655 5.560634 18 H 1.811919 2.735359 4.504038 4.240953 4.691368 19 H 4.194903 4.523532 2.710213 1.796022 3.963328 11 12 13 14 15 11 C 0.000000 12 H 3.456152 0.000000 13 H 2.188289 2.524857 0.000000 14 H 1.089737 4.318104 2.461257 0.000000 15 O 5.366806 4.365010 6.161052 6.436688 0.000000 16 O 5.386630 5.802931 6.885005 6.270194 2.531001 17 S 5.361691 5.275566 6.623976 6.350781 1.445347 18 H 3.960880 5.395974 5.687135 4.714246 3.669347 19 H 4.702813 2.557746 4.713225 5.709285 2.732982 16 17 18 19 16 O 0.000000 17 S 1.433290 0.000000 18 H 3.182482 2.809260 0.000000 19 H 4.211178 3.831050 5.228379 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1667565 0.6752962 0.5770890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2285147983 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000353 0.000050 0.000079 Rot= 1.000000 -0.000041 0.000002 -0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.296136228769E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.61D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=3.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.51D-05 Max=5.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=9.02D-08 Max=7.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.00D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.19D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011821250 -0.003779662 -0.008435428 2 6 -0.001350064 0.000511147 -0.001329651 3 6 -0.001735310 0.001178759 0.001673290 4 6 -0.011233236 0.003120002 0.009433330 5 1 0.000091773 0.000117186 0.000574456 6 1 0.000481857 -0.000075295 0.000298951 7 6 -0.000416973 0.000133791 0.003693083 8 6 -0.002437865 -0.000055415 -0.003555934 9 1 0.000221849 0.000730230 -0.000727109 10 6 -0.000857686 -0.000565473 -0.000767241 11 6 -0.000246963 -0.000762093 0.001139755 12 1 -0.000189220 -0.000128086 -0.000748006 13 1 -0.000117497 -0.000189452 -0.000087399 14 1 -0.000041601 -0.000002549 0.000128824 15 8 0.017306798 -0.002853694 -0.010947825 16 8 0.002677391 -0.002450789 -0.000382915 17 16 0.013111539 0.005323003 0.008901645 18 1 -0.001338612 -0.000333180 -0.000982454 19 1 -0.002104928 0.000081569 0.002120626 ------------------------------------------------------------------- Cartesian Forces: Max 0.017306798 RMS 0.004648642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001267 at pt 34 Maximum DWI gradient std dev = 0.004226836 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22799 NET REACTION COORDINATE UP TO THIS POINT = 1.36763 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357000 -1.146681 -0.984763 2 6 0 -0.618388 -0.638675 -0.197208 3 6 0 -0.810060 0.814777 0.043851 4 6 0 0.055967 1.624966 0.673580 5 1 0 -1.508668 -2.506544 0.568764 6 1 0 0.755109 -0.587878 -1.832997 7 6 0 -1.721858 -1.477548 0.295662 8 6 0 -2.168517 1.295612 -0.248966 9 1 0 0.877344 1.306044 1.303602 10 6 0 -3.202411 0.444054 -0.091285 11 6 0 -2.966168 -0.953231 0.282055 12 1 0 -2.292405 2.346032 -0.501293 13 1 0 -4.235242 0.756598 -0.222712 14 1 0 -3.840932 -1.547349 0.544817 15 8 0 1.922176 1.151463 -0.508054 16 8 0 2.353041 -0.742853 1.119561 17 16 0 2.325737 -0.198759 -0.204032 18 1 0 0.529112 -2.212582 -1.064745 19 1 0 -0.055010 2.703429 0.675906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352662 0.000000 3 C 2.503477 1.485722 0.000000 4 C 3.243879 2.517359 1.342746 0.000000 5 H 2.782695 2.206411 3.434351 4.419100 0.000000 6 H 1.090987 2.136558 2.817757 3.415905 3.817646 7 C 2.463861 1.471148 2.479826 3.595703 1.085757 8 C 3.589489 2.479324 1.470493 2.430616 3.944677 9 H 3.394589 2.876034 2.162325 1.083190 4.557287 10 C 3.999768 2.803693 2.424672 3.549168 3.465611 11 C 3.561699 2.416756 2.798463 3.991703 2.149254 12 H 4.410458 3.435589 2.199833 2.723070 5.030582 13 H 5.029104 3.876735 3.436031 4.468991 4.325361 14 H 4.485843 3.429444 3.875151 5.026528 2.521922 15 O 2.821081 3.123409 2.807681 2.259027 5.129449 16 O 2.928384 3.251787 3.686268 3.328966 4.280978 17 S 2.320350 2.976817 3.304834 3.041058 4.541557 18 H 1.082665 2.132267 3.491028 4.239389 2.628176 19 H 4.213185 3.499911 2.129930 1.084160 5.410030 6 7 8 9 10 6 H 0.000000 7 C 3.384976 0.000000 8 C 3.821555 2.861213 0.000000 9 H 3.666079 3.939566 3.418750 0.000000 10 C 4.445268 2.456484 1.348684 4.396946 0.000000 11 C 4.295908 1.350333 2.444489 4.573890 1.465469 12 H 4.434930 3.947204 1.087382 3.792958 2.147961 13 H 5.413339 3.402531 2.136019 5.363773 1.087059 14 H 5.262906 2.134813 3.392564 5.565944 2.185868 15 O 2.478473 4.564718 4.101424 2.097062 5.189944 16 O 3.360803 4.221775 5.145162 2.531705 5.808436 17 S 2.296043 4.274111 4.736400 2.575895 5.566537 18 H 1.811339 2.730906 4.500014 4.255709 4.682906 19 H 4.217060 4.517027 2.702638 1.793313 3.949619 11 12 13 14 15 11 C 0.000000 12 H 3.457271 0.000000 13 H 2.188346 2.525573 0.000000 14 H 1.089602 4.318645 2.460235 0.000000 15 O 5.380513 4.380609 6.176661 6.450236 0.000000 16 O 5.388845 5.809350 6.888797 6.272387 2.534405 17 S 5.367473 5.281246 6.630196 6.356672 1.441663 18 H 3.951812 5.390677 5.676630 4.704308 3.683387 19 H 4.690535 2.553325 4.698085 5.693813 2.778421 16 17 18 19 16 O 0.000000 17 S 1.431322 0.000000 18 H 3.202813 2.832697 0.000000 19 H 4.227576 3.855508 5.247688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1595038 0.6729702 0.5756309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9433373688 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000402 0.000038 0.000071 Rot= 1.000000 -0.000040 0.000000 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.274762641304E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.63D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.98D-05 Max=5.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.71D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=8.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.26D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=8.54D-08 Max=7.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.81D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.92D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011153645 -0.003254986 -0.008169532 2 6 -0.001536201 0.000695734 -0.001471968 3 6 -0.001883282 0.001044040 0.001727801 4 6 -0.010331730 0.002860927 0.008756289 5 1 0.000098949 0.000144173 0.000564327 6 1 0.000339419 -0.000114714 0.000191555 7 6 -0.000452909 0.000402819 0.003523776 8 6 -0.002450618 -0.000326476 -0.003314780 9 1 0.000145861 0.000709095 -0.000620529 10 6 -0.001133330 -0.000780262 -0.000936406 11 6 -0.000453561 -0.000653139 0.001386456 12 1 -0.000191573 -0.000150373 -0.000718830 13 1 -0.000131709 -0.000202889 -0.000145191 14 1 -0.000041957 -0.000005209 0.000182980 15 8 0.016637007 -0.002260906 -0.010523450 16 8 0.002708785 -0.002543579 -0.000083442 17 16 0.013195072 0.004712036 0.008615390 18 1 -0.001348253 -0.000297649 -0.000979073 19 1 -0.002016326 0.000021361 0.002014626 ------------------------------------------------------------------- Cartesian Forces: Max 0.016637007 RMS 0.004455009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000739 at pt 34 Maximum DWI gradient std dev = 0.003660826 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22800 NET REACTION COORDINATE UP TO THIS POINT = 1.59563 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344744 -1.150065 -0.993751 2 6 0 -0.620170 -0.637818 -0.198953 3 6 0 -0.812202 0.815919 0.045838 4 6 0 0.044713 1.627945 0.683011 5 1 0 -1.507301 -2.504499 0.576276 6 1 0 0.759339 -0.589058 -1.831529 7 6 0 -1.722414 -1.476958 0.299538 8 6 0 -2.171322 1.295099 -0.252563 9 1 0 0.879771 1.314909 1.296320 10 6 0 -3.203819 0.443089 -0.092437 11 6 0 -2.966775 -0.953934 0.283754 12 1 0 -2.295013 2.343970 -0.510729 13 1 0 -4.237133 0.753814 -0.225038 14 1 0 -3.841472 -1.547421 0.547642 15 8 0 1.935963 1.149716 -0.516733 16 8 0 2.355333 -0.745018 1.119590 17 16 0 2.331310 -0.196867 -0.200459 18 1 0 0.511184 -2.216455 -1.077735 19 1 0 -0.081391 2.704532 0.702057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350985 0.000000 3 C 2.506863 1.486658 0.000000 4 C 3.258664 2.520637 1.341522 0.000000 5 H 2.780207 2.207369 3.433614 4.415567 0.000000 6 H 1.090178 2.137926 2.822801 3.427638 3.821530 7 C 2.460203 1.472274 2.479946 3.593078 1.085678 8 C 3.585914 2.478935 1.471687 2.428353 3.945230 9 H 3.406872 2.880765 2.162283 1.082340 4.561189 10 C 3.992844 2.802668 2.424449 3.543750 3.466067 11 C 3.554806 2.416503 2.798423 3.986799 2.149391 12 H 4.405667 3.434147 2.200780 2.722504 5.030876 13 H 5.020884 3.875532 3.436188 4.463504 4.325585 14 H 4.478637 3.429514 3.874746 5.020329 2.522929 15 O 2.836990 3.135295 2.824945 2.290178 5.138484 16 O 2.944952 3.256327 3.690901 3.340736 4.279124 17 S 2.341867 2.984237 3.311807 3.055975 4.545703 18 H 1.082563 2.131739 3.494146 4.254084 2.625453 19 H 4.232644 3.503342 2.128748 1.084115 5.402133 6 7 8 9 10 6 H 0.000000 7 C 3.389529 0.000000 8 C 3.825174 2.861929 0.000000 9 H 3.663746 3.944548 3.421783 0.000000 10 C 4.449313 2.456580 1.348189 4.400502 0.000000 11 C 4.300172 1.349903 2.445104 4.579176 1.466077 12 H 4.435789 3.947644 1.087234 3.795214 2.148079 13 H 5.417458 3.402255 2.135726 5.367687 1.087139 14 H 5.267482 2.134696 3.392587 5.571677 2.185962 15 O 2.477190 4.577055 4.118338 2.104754 5.205450 16 O 3.358664 4.223297 5.151261 2.540043 5.812467 17 S 2.298977 4.280339 4.743666 2.575418 5.573048 18 H 1.810581 2.726296 4.495304 4.271126 4.673888 19 H 4.239531 4.509970 2.695479 1.791099 3.936356 11 12 13 14 15 11 C 0.000000 12 H 3.458127 0.000000 13 H 2.188398 2.526271 0.000000 14 H 1.089476 4.319098 2.459525 0.000000 15 O 5.394716 4.396298 6.192652 6.464224 0.000000 16 O 5.391391 5.815970 6.893122 6.274660 2.538393 17 S 5.373761 5.287247 6.636930 6.362930 1.438615 18 H 3.942563 5.384580 5.665342 4.694152 3.698084 19 H 4.678118 2.549701 4.683481 5.678129 2.823583 16 17 18 19 16 O 0.000000 17 S 1.429537 0.000000 18 H 3.224011 2.856783 0.000000 19 H 4.243979 3.879920 5.266395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1523721 0.6705128 0.5741136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6490758095 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000438 0.000028 0.000063 Rot= 1.000000 -0.000038 -0.000002 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.254479433126E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=7.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=7.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.48D-05 Max=4.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.84D-07 Max=2.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=8.01D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.66D-08 Max=1.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.67D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010426046 -0.002698962 -0.007808712 2 6 -0.001657292 0.000831924 -0.001582323 3 6 -0.001980783 0.000935149 0.001739272 4 6 -0.009426476 0.002557419 0.008028745 5 1 0.000103123 0.000166627 0.000549611 6 1 0.000231807 -0.000127671 0.000112591 7 6 -0.000492721 0.000628709 0.003321734 8 6 -0.002459343 -0.000555263 -0.003042039 9 1 0.000083747 0.000667868 -0.000530328 10 6 -0.001373769 -0.000952148 -0.001091529 11 6 -0.000631946 -0.000564792 0.001608708 12 1 -0.000193044 -0.000167053 -0.000679267 13 1 -0.000143583 -0.000213723 -0.000198327 14 1 -0.000041436 -0.000005805 0.000236467 15 8 0.015863744 -0.001857285 -0.009940863 16 8 0.002689269 -0.002550395 0.000142975 17 16 0.013060254 0.004192290 0.008219212 18 1 -0.001324118 -0.000253760 -0.000958501 19 1 -0.001881388 -0.000033130 0.001872572 ------------------------------------------------------------------- Cartesian Forces: Max 0.015863744 RMS 0.004230590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000432 at pt 45 Maximum DWI gradient std dev = 0.003386255 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22801 NET REACTION COORDINATE UP TO THIS POINT = 1.82363 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332621 -1.152986 -1.002848 2 6 0 -0.622194 -0.636763 -0.200909 3 6 0 -0.814590 0.817001 0.047930 4 6 0 0.033847 1.630735 0.692160 5 1 0 -1.505806 -2.502047 0.584028 6 1 0 0.762443 -0.590419 -1.830820 7 6 0 -1.723048 -1.476089 0.303403 8 6 0 -2.174306 1.294311 -0.256050 9 1 0 0.881456 1.323672 1.289713 10 6 0 -3.205584 0.441874 -0.093835 11 6 0 -2.967618 -0.954582 0.285809 12 1 0 -2.297807 2.341587 -0.520144 13 1 0 -4.239295 0.750713 -0.228222 14 1 0 -3.842039 -1.547495 0.551390 15 8 0 1.949892 1.148163 -0.525387 16 8 0 2.357735 -0.747294 1.119795 17 16 0 2.337138 -0.195078 -0.196854 18 1 0 0.492659 -2.219927 -1.091180 19 1 0 -0.107309 2.705022 0.727692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349542 0.000000 3 C 2.510195 1.487403 0.000000 4 C 3.272831 2.523788 1.340537 0.000000 5 H 2.778121 2.208208 3.432385 4.411589 0.000000 6 H 1.089388 2.139153 2.827997 3.439448 3.825018 7 C 2.456921 1.473323 2.479683 3.590288 1.085603 8 C 3.582130 2.478132 1.472771 2.426565 3.945245 9 H 3.419194 2.885519 2.162246 1.081572 4.564334 10 C 3.986073 2.801576 2.424391 3.539080 3.466326 11 C 3.548462 2.416386 2.798325 3.982182 2.149530 12 H 4.400477 3.432224 2.201591 2.722425 5.030632 13 H 5.012637 3.874178 3.436460 4.458843 4.325755 14 H 4.472033 3.429693 3.874244 5.014325 2.523929 15 O 2.852861 3.147518 2.842661 2.320889 5.147493 16 O 2.961635 3.261357 3.695883 3.352365 4.277050 17 S 2.363324 2.992114 3.319279 3.070682 4.549737 18 H 1.082487 2.131171 3.497057 4.268303 2.622932 19 H 4.251180 3.506412 2.127661 1.084103 5.393515 6 7 8 9 10 6 H 0.000000 7 C 3.393668 0.000000 8 C 3.828394 2.862121 0.000000 9 H 3.662736 3.949039 3.424605 0.000000 10 C 4.452862 2.456480 1.347775 4.404051 0.000000 11 C 4.304194 1.349532 2.445500 4.584063 1.466576 12 H 4.436176 3.947560 1.087100 3.797294 2.148188 13 H 5.420731 3.401878 2.135521 5.371638 1.087198 14 H 5.271828 2.134648 3.392514 5.576749 2.186088 15 O 2.477268 4.589561 4.135567 2.113515 5.221495 16 O 3.357930 4.224976 5.157566 2.548955 5.817003 17 S 2.303433 4.286765 4.751306 2.575946 5.580151 18 H 1.809738 2.721674 4.489990 4.286830 4.664427 19 H 4.261734 4.502479 2.688927 1.789315 3.923780 11 12 13 14 15 11 C 0.000000 12 H 3.458748 0.000000 13 H 2.188474 2.526950 0.000000 14 H 1.089354 4.319468 2.459140 0.000000 15 O 5.409388 4.412169 6.209050 6.478618 0.000000 16 O 5.394245 5.822770 6.897968 6.276990 2.542776 17 S 5.380543 5.293571 6.644168 6.369547 1.436032 18 H 3.933283 5.377750 5.653387 4.683994 3.713177 19 H 4.665761 2.547049 4.669732 5.662437 2.868117 16 17 18 19 16 O 0.000000 17 S 1.427911 0.000000 18 H 3.245854 2.881309 0.000000 19 H 4.260125 3.903932 5.284258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1454706 0.6679305 0.5725422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3487571336 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000462 0.000020 0.000055 Rot= 1.000000 -0.000035 -0.000003 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.235391193074E-01 A.U. after 15 cycles NFock= 14 Conv=0.20D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.15D-05 Max=4.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.30D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.67D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=7.16D-08 Max=6.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.58D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009680300 -0.002141999 -0.007393543 2 6 -0.001736151 0.000925546 -0.001654557 3 6 -0.002048772 0.000846240 0.001710109 4 6 -0.008552160 0.002234771 0.007291209 5 1 0.000104817 0.000184070 0.000531515 6 1 0.000150833 -0.000120699 0.000056807 7 6 -0.000532499 0.000805296 0.003105020 8 6 -0.002466809 -0.000734083 -0.002760121 9 1 0.000032527 0.000612040 -0.000453016 10 6 -0.001575231 -0.001088361 -0.001225381 11 6 -0.000780158 -0.000492256 0.001800476 12 1 -0.000194437 -0.000177991 -0.000633314 13 1 -0.000153016 -0.000222634 -0.000244506 14 1 -0.000040248 -0.000004437 0.000286542 15 8 0.015047478 -0.001591762 -0.009267332 16 8 0.002634281 -0.002490399 0.000304495 17 16 0.012784245 0.003739870 0.007762254 18 1 -0.001275503 -0.000205287 -0.000927404 19 1 -0.001718897 -0.000077926 0.001710747 ------------------------------------------------------------------- Cartesian Forces: Max 0.015047478 RMS 0.003992503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000246 at pt 45 Maximum DWI gradient std dev = 0.003249533 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22801 NET REACTION COORDINATE UP TO THIS POINT = 2.05164 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320628 -1.155400 -1.012028 2 6 0 -0.624448 -0.635532 -0.203063 3 6 0 -0.817228 0.818046 0.050101 4 6 0 0.023340 1.633305 0.701005 5 1 0 -1.504197 -2.499209 0.592020 6 1 0 0.764636 -0.591706 -1.830693 7 6 0 -1.723772 -1.474965 0.307254 8 6 0 -2.177500 1.293272 -0.259417 9 1 0 0.882459 1.332147 1.283694 10 6 0 -3.207705 0.440417 -0.095484 11 6 0 -2.968692 -0.955186 0.288229 12 1 0 -2.300820 2.338920 -0.529479 13 1 0 -4.241734 0.747274 -0.232270 14 1 0 -3.842632 -1.547547 0.556125 15 8 0 1.963989 1.146716 -0.533966 16 8 0 2.360237 -0.749643 1.120143 17 16 0 2.343213 -0.193374 -0.193229 18 1 0 0.473735 -2.222907 -1.105039 19 1 0 -0.132437 2.704923 0.752578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348278 0.000000 3 C 2.513428 1.488000 0.000000 4 C 3.286295 2.526774 1.339731 0.000000 5 H 2.776469 2.208939 3.430712 4.407144 0.000000 6 H 1.088626 2.140246 2.833209 3.451042 3.828278 7 C 2.454016 1.474309 2.479082 3.587309 1.085532 8 C 3.578136 2.476980 1.473765 2.425228 3.944768 9 H 3.431309 2.890151 2.162172 1.080883 4.566599 10 C 3.979424 2.800439 2.424496 3.535114 3.466411 11 C 3.542652 2.416409 2.798188 3.977804 2.149661 12 H 4.394896 3.429888 2.202275 2.722812 5.029897 13 H 5.004331 3.872695 3.436856 4.454987 4.325878 14 H 4.466051 3.429992 3.873649 5.008447 2.524921 15 O 2.868609 3.160048 2.860825 2.351178 5.156445 16 O 2.978388 3.266839 3.701205 3.363808 4.274780 17 S 2.384697 3.000435 3.327246 3.085162 4.553686 18 H 1.082434 2.130570 3.499761 4.281941 2.620796 19 H 4.268629 3.509126 2.126669 1.084109 5.384282 6 7 8 9 10 6 H 0.000000 7 C 3.397519 0.000000 8 C 3.831215 2.861839 0.000000 9 H 3.662581 3.952942 3.427251 0.000000 10 C 4.455976 2.456206 1.347426 4.407579 0.000000 11 C 4.308096 1.349207 2.445703 4.588486 1.466994 12 H 4.436072 3.947002 1.086978 3.799270 2.148280 13 H 5.423242 3.401407 2.135394 5.375646 1.087238 14 H 5.276120 2.134660 3.392347 5.581081 2.186258 15 O 2.478318 4.602221 4.153166 2.123200 5.238086 16 O 3.358321 4.226820 5.164082 2.558208 5.822025 17 S 2.309083 4.293405 4.759343 2.577270 5.587839 18 H 1.808870 2.717172 4.484154 4.302500 4.654622 19 H 4.283198 4.494678 2.683128 1.787908 3.912093 11 12 13 14 15 11 C 0.000000 12 H 3.459167 0.000000 13 H 2.188590 2.527611 0.000000 14 H 1.089233 4.319762 2.459076 0.000000 15 O 5.424513 4.428313 6.225878 6.493396 0.000000 16 O 5.397389 5.829744 6.903318 6.279358 2.547403 17 S 5.387811 5.300247 6.651907 6.376519 1.433790 18 H 3.924108 5.370259 5.640864 4.674035 3.728449 19 H 4.653640 2.545488 4.657105 5.646914 2.911736 16 17 18 19 16 O 0.000000 17 S 1.426419 0.000000 18 H 3.268153 2.906088 0.000000 19 H 4.275811 3.927279 5.301103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1388795 0.6652280 0.5709194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0445856725 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000480 0.000015 0.000047 Rot= 1.000000 -0.000032 -0.000005 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217534454434E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=2.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.22D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.43D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.35D-07 Max=8.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.39D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.49D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.35D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.23D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008940785 -0.001601926 -0.006948714 2 6 -0.001788706 0.000982892 -0.001688224 3 6 -0.002099986 0.000772310 0.001645628 4 6 -0.007725730 0.001908822 0.006565613 5 1 0.000104393 0.000196348 0.000510692 6 1 0.000088881 -0.000099541 0.000018528 7 6 -0.000570088 0.000931412 0.002885513 8 6 -0.002473722 -0.000861871 -0.002483784 9 1 -0.000009931 0.000546183 -0.000385610 10 6 -0.001736804 -0.001193973 -0.001332760 11 6 -0.000898220 -0.000431855 0.001958127 12 1 -0.000196172 -0.000183505 -0.000583906 13 1 -0.000160017 -0.000229965 -0.000282230 14 1 -0.000038584 -0.000001400 0.000330896 15 8 0.014222516 -0.001418717 -0.008549398 16 8 0.002555143 -0.002381611 0.000415255 17 16 0.012420736 0.003332913 0.007273556 18 1 -0.001209650 -0.000154980 -0.000889899 19 1 -0.001543274 -0.000111537 0.001540717 ------------------------------------------------------------------- Cartesian Forces: Max 0.014222516 RMS 0.003751264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.003160119 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22801 NET REACTION COORDINATE UP TO THIS POINT = 2.27965 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.308765 -1.157262 -1.021266 2 6 0 -0.626934 -0.634148 -0.205393 3 6 0 -0.820131 0.819067 0.052318 4 6 0 0.013176 1.635625 0.709524 5 1 0 -1.502491 -2.496014 0.600245 6 1 0 0.766053 -0.592701 -1.831009 7 6 0 -1.724597 -1.473619 0.311086 8 6 0 -2.180935 1.292014 -0.262661 9 1 0 0.882813 1.340152 1.278212 10 6 0 -3.210180 0.438725 -0.097382 11 6 0 -2.969989 -0.955756 0.291020 12 1 0 -2.304088 2.336009 -0.538679 13 1 0 -4.244455 0.743477 -0.237161 14 1 0 -3.843249 -1.547549 0.561882 15 8 0 1.978273 1.145313 -0.542426 16 8 0 2.362832 -0.752035 1.120611 17 16 0 2.349534 -0.191749 -0.189594 18 1 0 0.454601 -2.225304 -1.119281 19 1 0 -0.156513 2.704286 0.776519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347156 0.000000 3 C 2.516518 1.488480 0.000000 4 C 3.298973 2.529561 1.339062 0.000000 5 H 2.775284 2.209569 3.428644 4.402229 0.000000 6 H 1.087899 2.141205 2.838307 3.462162 3.831434 7 C 2.451491 1.475238 2.478190 3.584132 1.085465 8 C 3.573939 2.475540 1.474679 2.424321 3.943862 9 H 3.442994 2.894526 2.162028 1.080268 4.567875 10 C 3.972872 2.799265 2.424749 3.531811 3.466349 11 C 3.537362 2.416561 2.798011 3.973622 2.149783 12 H 4.388944 3.427209 2.202844 2.723649 5.028732 13 H 4.995942 3.871088 3.437369 4.451916 4.325959 14 H 4.460707 3.430408 3.872954 5.002640 2.525907 15 O 2.884163 3.172881 2.879448 2.381048 5.165334 16 O 2.995169 3.272748 3.706867 3.375025 4.272348 17 S 2.405958 3.009207 3.335723 3.099400 4.557584 18 H 1.082400 2.129950 3.502253 4.294898 2.619209 19 H 4.284865 3.511494 2.125773 1.084122 5.374555 6 7 8 9 10 6 H 0.000000 7 C 3.401165 0.000000 8 C 3.833615 2.861146 0.000000 9 H 3.662895 3.956163 3.429746 0.000000 10 C 4.458669 2.455781 1.347132 4.411057 0.000000 11 C 4.311940 1.348921 2.445739 4.592366 1.467353 12 H 4.435451 3.946033 1.086866 3.801206 2.148356 13 H 5.425026 3.400849 2.135335 5.379707 1.087261 14 H 5.280467 2.134725 3.392091 5.584587 2.186479 15 O 2.480043 4.615033 4.171187 2.133709 5.255224 16 O 3.359635 4.228840 5.170821 2.567594 5.827510 17 S 2.315689 4.300280 4.767813 2.579233 5.596108 18 H 1.808024 2.712911 4.477876 4.317848 4.644561 19 H 4.303540 4.486692 2.678188 1.786829 3.901455 11 12 13 14 15 11 C 0.000000 12 H 3.459414 0.000000 13 H 2.188751 2.528259 0.000000 14 H 1.089113 4.319986 2.459317 0.000000 15 O 5.440076 4.444816 6.243156 6.508542 0.000000 16 O 5.400806 5.836900 6.909149 6.281756 2.552158 17 S 5.395556 5.307318 6.660150 6.383845 1.431804 18 H 3.915165 5.362186 5.627870 4.664459 3.743715 19 H 4.641903 2.545084 4.645814 5.631714 2.954205 16 17 18 19 16 O 0.000000 17 S 1.425038 0.000000 18 H 3.290742 2.930944 0.000000 19 H 4.290880 3.949768 5.316802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1326574 0.6624095 0.5692465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7381702518 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000491 0.000011 0.000039 Rot= 1.000000 -0.000029 -0.000007 -0.000031 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.200901451837E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.30D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.19D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=1.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.75D-07 Max=6.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.08D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.76D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.43D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.04D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008222331 -0.001089483 -0.006490001 2 6 -0.001825352 0.001010077 -0.001686212 3 6 -0.002141518 0.000709468 0.001552372 4 6 -0.006955463 0.001590169 0.005864526 5 1 0.000102129 0.000203586 0.000487582 6 1 0.000040164 -0.000068830 -0.000006978 7 6 -0.000604366 0.001009247 0.002670935 8 6 -0.002479638 -0.000941747 -0.002222465 9 1 -0.000044948 0.000474317 -0.000326265 10 6 -0.001859650 -0.001272483 -0.001410073 11 6 -0.000987605 -0.000381126 0.002079671 12 1 -0.000198383 -0.000184167 -0.000533347 13 1 -0.000164693 -0.000235793 -0.000310627 14 1 -0.000036626 0.000002883 0.000367754 15 8 0.013409464 -0.001304097 -0.007819056 16 8 0.002460115 -0.002239226 0.000489224 17 16 0.012005971 0.002956220 0.006770636 18 1 -0.001132041 -0.000104889 -0.000848372 19 1 -0.001365230 -0.000134124 0.001370697 ------------------------------------------------------------------- Cartesian Forces: Max 0.013409464 RMS 0.003513558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.003071182 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22801 NET REACTION COORDINATE UP TO THIS POINT = 2.50766 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297042 -1.158528 -1.030537 2 6 0 -0.629662 -0.632633 -0.207872 3 6 0 -0.823320 0.820076 0.054546 4 6 0 0.003342 1.637669 0.717685 5 1 0 -1.500706 -2.492500 0.608680 6 1 0 0.766774 -0.593210 -1.831658 7 6 0 -1.725531 -1.472086 0.314902 8 6 0 -2.184638 1.290574 -0.265781 9 1 0 0.882541 1.347521 1.273232 10 6 0 -3.213001 0.436803 -0.099516 11 6 0 -2.971499 -0.956299 0.294178 12 1 0 -2.307652 2.332901 -0.547696 13 1 0 -4.247460 0.739303 -0.242846 14 1 0 -3.843892 -1.547480 0.568662 15 8 0 1.992761 1.143914 -0.550729 16 8 0 2.365515 -0.754438 1.121182 17 16 0 2.356102 -0.190206 -0.185960 18 1 0 0.435437 -2.227038 -1.133869 19 1 0 -0.179333 2.703175 0.799359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346151 0.000000 3 C 2.519422 1.488869 0.000000 4 C 3.310778 2.532117 1.338499 0.000000 5 H 2.774601 2.210108 3.426233 4.396855 0.000000 6 H 1.087211 2.142025 2.843157 3.472578 3.834582 7 C 2.449352 1.476111 2.477050 3.580755 1.085401 8 C 3.569550 2.473870 1.475522 2.423826 3.942600 9 H 3.454046 2.898522 2.161794 1.079726 4.568068 10 C 3.966394 2.798049 2.425121 3.529130 3.466166 11 C 3.532581 2.416820 2.797786 3.969598 2.149897 12 H 4.382652 3.424255 2.203311 2.724928 5.027212 13 H 4.987456 3.869354 3.437979 4.449606 4.326003 14 H 4.456014 3.430923 3.872144 4.996858 2.526892 15 O 2.899468 3.186028 2.898541 2.410489 5.174171 16 O 3.011937 3.279070 3.712880 3.385978 4.269798 17 S 2.427073 3.018444 3.344732 3.113387 4.561466 18 H 1.082379 2.129326 3.504525 4.307077 2.618319 19 H 4.299790 3.513534 2.124977 1.084133 5.364459 6 7 8 9 10 6 H 0.000000 7 C 3.404663 0.000000 8 C 3.835551 2.860116 0.000000 9 H 3.663356 3.958613 3.432111 0.000000 10 C 4.460925 2.455232 1.346886 4.414443 0.000000 11 C 4.315751 1.348667 2.445638 4.595623 1.467668 12 H 4.434274 3.944726 1.086763 3.803167 2.148420 13 H 5.426091 3.400213 2.135336 5.383802 1.087270 14 H 5.284923 2.134838 3.391751 5.587183 2.186748 15 O 2.482222 4.628009 4.189674 2.144965 5.272908 16 O 3.361731 4.231048 5.177802 2.576929 5.833438 17 S 2.323079 4.307413 4.776756 2.581710 5.604955 18 H 1.807231 2.708998 4.471237 4.332609 4.634332 19 H 4.322444 4.478641 2.674175 1.786037 3.891987 11 12 13 14 15 11 C 0.000000 12 H 3.459520 0.000000 13 H 2.188958 2.528901 0.000000 14 H 1.088993 4.320144 2.459836 0.000000 15 O 5.456065 4.461755 6.260899 6.524045 0.000000 16 O 5.404480 5.844254 6.915437 6.284181 2.556946 17 S 5.403773 5.314839 6.668901 6.391524 1.430016 18 H 3.906573 5.353613 5.614501 4.655434 3.758806 19 H 4.630675 2.545860 4.636016 5.616964 2.995334 16 17 18 19 16 O 0.000000 17 S 1.423752 0.000000 18 H 3.313458 2.955701 0.000000 19 H 4.305219 3.971263 5.331257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1268470 0.6594788 0.5675237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4307204192 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000497 0.000010 0.000032 Rot= 1.000000 -0.000027 -0.000009 -0.000030 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.185455160483E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=8.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=3.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.15D-05 Max=1.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=3.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=7.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.39D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.42D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.86D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007534148 -0.000611607 -0.006027945 2 6 -0.001852365 0.001012829 -0.001653206 3 6 -0.002176769 0.000654869 0.001437185 4 6 -0.006245227 0.001286614 0.005195681 5 1 0.000098275 0.000206117 0.000462550 6 1 0.000000780 -0.000032162 -0.000023391 7 6 -0.000634841 0.001043390 0.002465957 8 6 -0.002483544 -0.000979380 -0.001981764 9 1 -0.000073297 0.000400045 -0.000274055 10 6 -0.001946503 -0.001326471 -0.001455157 11 6 -0.001050898 -0.000338575 0.002164428 12 1 -0.000201003 -0.000180744 -0.000483438 13 1 -0.000167242 -0.000240036 -0.000329371 14 1 -0.000034547 0.000007913 0.000395932 15 8 0.012621277 -0.001224765 -0.007098228 16 8 0.002355245 -0.002075263 0.000537646 17 16 0.011564083 0.002600670 0.006264905 18 1 -0.001046837 -0.000056586 -0.000804192 19 1 -0.001192440 -0.000146855 0.001206463 ------------------------------------------------------------------- Cartesian Forces: Max 0.012621277 RMS 0.003283728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 23 Maximum DWI gradient std dev = 0.002961073 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22800 NET REACTION COORDINATE UP TO THIS POINT = 2.73566 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285473 -1.159156 -1.039806 2 6 0 -0.632645 -0.631008 -0.210470 3 6 0 -0.826817 0.821081 0.056750 4 6 0 -0.006170 1.639414 0.725455 5 1 0 -1.498866 -2.488714 0.617293 6 1 0 0.766839 -0.593062 -1.832555 7 6 0 -1.726584 -1.470408 0.318699 8 6 0 -2.188634 1.288991 -0.268780 9 1 0 0.881661 1.354106 1.268726 10 6 0 -3.216158 0.434660 -0.101864 11 6 0 -2.973211 -0.956821 0.297692 12 1 0 -2.311551 2.329642 -0.556490 13 1 0 -4.250748 0.734740 -0.249249 14 1 0 -3.844565 -1.547322 0.576434 15 8 0 2.007465 1.142489 -0.558835 16 8 0 2.368280 -0.756827 1.121846 17 16 0 2.362919 -0.188750 -0.182342 18 1 0 0.416425 -2.228033 -1.148760 19 1 0 -0.200747 2.701661 0.820969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345243 0.000000 3 C 2.522095 1.489185 0.000000 4 C 3.321625 2.534412 1.338019 0.000000 5 H 2.774449 2.210566 3.423537 4.391046 0.000000 6 H 1.086566 2.142698 2.847633 3.482084 3.837795 7 C 2.447608 1.476927 2.475706 3.577187 1.085340 8 C 3.564983 2.472023 1.476298 2.423726 3.941061 9 H 3.464281 2.902037 2.161457 1.079253 4.567115 10 C 3.959975 2.796780 2.425578 3.527026 3.465890 11 C 3.528295 2.417154 2.797499 3.965697 2.150008 12 H 4.376053 3.421097 2.203692 2.726643 5.025414 13 H 4.978867 3.867485 3.438662 4.448024 4.326015 14 H 4.451979 3.431512 3.871202 4.991069 2.527883 15 O 2.914474 3.199505 2.918117 2.439480 5.182979 16 O 3.028646 3.285795 3.719256 3.396632 4.267180 17 S 2.448001 3.028165 3.354301 3.127117 4.565373 18 H 1.082366 2.128714 3.506565 4.318381 2.618251 19 H 4.313328 3.515265 2.124282 1.084136 5.354119 6 7 8 9 10 6 H 0.000000 7 C 3.408047 0.000000 8 C 3.836970 2.858829 0.000000 9 H 3.663686 3.960223 3.434366 0.000000 10 C 4.462709 2.454585 1.346680 4.417693 0.000000 11 C 4.319520 1.348441 2.445429 4.598187 1.467954 12 H 4.432497 3.943162 1.086666 3.805218 2.148478 13 H 5.426426 3.399507 2.135389 5.387901 1.087266 14 H 5.289507 2.134991 3.391336 5.588806 2.187061 15 O 2.484684 4.641166 4.208663 2.156895 5.291133 16 O 3.364509 4.233456 5.185043 2.586048 5.839782 17 S 2.331124 4.314825 4.786212 2.584595 5.614375 18 H 1.806514 2.705534 4.464319 4.346538 4.624022 19 H 4.339656 4.470639 2.671121 1.785496 3.883763 11 12 13 14 15 11 C 0.000000 12 H 3.459518 0.000000 13 H 2.189206 2.529544 0.000000 14 H 1.088873 4.320243 2.460598 0.000000 15 O 5.472466 4.479201 6.279119 6.539891 0.000000 16 O 5.408397 5.851831 6.922153 6.286636 2.561694 17 S 5.412453 5.322871 6.678165 6.399555 1.428388 18 H 3.898440 5.344627 5.600861 4.647117 3.773571 19 H 4.620051 2.547801 4.627813 5.602772 3.034976 16 17 18 19 16 O 0.000000 17 S 1.422550 0.000000 18 H 3.336141 2.980180 0.000000 19 H 4.318745 3.991678 5.344400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1214797 0.6564403 0.5657508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1231832948 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000500 0.000010 0.000025 Rot= 1.000000 -0.000025 -0.000010 -0.000030 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.171139440944E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.15D-05 Max=1.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=3.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=8.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=6.95D-08 Max=6.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.38D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006881794 -0.000173104 -0.005570025 2 6 -0.001872977 0.000996410 -0.001594713 3 6 -0.002206761 0.000606595 0.001306672 4 6 -0.005596451 0.001004346 0.004564256 5 1 0.000093077 0.000204446 0.000435941 6 1 -0.000031740 0.000007608 -0.000033343 7 6 -0.000661346 0.001040040 0.002272842 8 6 -0.002484211 -0.000981860 -0.001764423 9 1 -0.000095551 0.000326562 -0.000228678 10 6 -0.002001274 -0.001358192 -0.001467223 11 6 -0.001091499 -0.000303283 0.002212897 12 1 -0.000203849 -0.000174101 -0.000435498 13 1 -0.000167942 -0.000242523 -0.000338582 14 1 -0.000032513 0.000013154 0.000414849 15 8 0.011866176 -0.001165922 -0.006401810 16 8 0.002245021 -0.001898937 0.000568600 17 16 0.011111080 0.002261472 0.005764525 18 1 -0.000957309 -0.000011309 -0.000758217 19 1 -0.001030135 -0.000151403 0.001051927 ------------------------------------------------------------------- Cartesian Forces: Max 0.011866176 RMS 0.003064593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 71 Maximum DWI gradient std dev = 0.002824217 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22800 NET REACTION COORDINATE UP TO THIS POINT = 2.96366 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274076 -1.159109 -1.049038 2 6 0 -0.635900 -0.629292 -0.213157 3 6 0 -0.830644 0.822087 0.058896 4 6 0 -0.015366 1.640845 0.732796 5 1 0 -1.496995 -2.484712 0.626041 6 1 0 0.766266 -0.592106 -1.833630 7 6 0 -1.727761 -1.468629 0.322476 8 6 0 -2.192945 1.287301 -0.271664 9 1 0 0.880198 1.359787 1.264660 10 6 0 -3.219638 0.432307 -0.104393 11 6 0 -2.975113 -0.957329 0.301541 12 1 0 -2.315821 2.326281 -0.565030 13 1 0 -4.254316 0.729786 -0.256263 14 1 0 -3.845273 -1.547062 0.585130 15 8 0 2.022392 1.141022 -0.566710 16 8 0 2.371122 -0.759173 1.122596 17 16 0 2.369988 -0.187396 -0.178755 18 1 0 0.397747 -2.228226 -1.163894 19 1 0 -0.220656 2.699819 0.841255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344418 0.000000 3 C 2.524492 1.489442 0.000000 4 C 3.331434 2.536417 1.337604 0.000000 5 H 2.774852 2.210955 3.420613 4.384842 0.000000 6 H 1.085969 2.143219 2.851616 3.490496 3.841131 7 C 2.446264 1.477684 2.474201 3.573442 1.085279 8 C 3.560257 2.470049 1.477010 2.424002 3.939328 9 H 3.473531 2.904984 2.161012 1.078846 4.564982 10 C 3.953606 2.795447 2.426083 3.525451 3.465549 11 C 3.524487 2.417527 2.797131 3.961893 2.150123 12 H 4.369185 3.417801 2.204005 2.728785 5.023423 13 H 4.970186 3.865473 3.439385 4.447129 4.325999 14 H 4.448600 3.432147 3.870112 4.985252 2.528887 15 O 2.929138 3.213336 2.938183 2.467995 5.191790 16 O 3.045249 3.292915 3.726010 3.406957 4.264549 17 S 2.468697 3.038391 3.364458 3.140590 4.569345 18 H 1.082357 2.128126 3.508357 4.328719 2.619103 19 H 4.325425 3.516703 2.123689 1.084128 5.343662 6 7 8 9 10 6 H 0.000000 7 C 3.411342 0.000000 8 C 3.837817 2.857367 0.000000 9 H 3.663641 3.960947 3.436533 0.000000 10 C 4.463979 2.453868 1.346511 4.420767 0.000000 11 C 4.323223 1.348240 2.445141 4.600006 1.468218 12 H 4.430078 3.941424 1.086573 3.807416 2.148536 13 H 5.426023 3.398741 2.135488 5.391970 1.087252 14 H 5.294207 2.135180 3.390854 5.589419 2.187410 15 O 2.487301 4.654522 4.228182 2.169420 5.309886 16 O 3.367899 4.236079 5.192565 2.594808 5.846514 17 S 2.339727 4.322538 4.796220 2.587797 5.624364 18 H 1.805891 2.702605 4.457207 4.359412 4.613725 19 H 4.354974 4.462786 2.669030 1.785171 3.876823 11 12 13 14 15 11 C 0.000000 12 H 3.459438 0.000000 13 H 2.189489 2.530196 0.000000 14 H 1.088754 4.320286 2.461563 0.000000 15 O 5.489262 4.497215 6.297821 6.556067 0.000000 16 O 5.412543 5.859655 6.929262 6.289133 2.566342 17 S 5.421585 5.331471 6.687946 6.407938 1.426893 18 H 3.890869 5.335319 5.587067 4.639643 3.787866 19 H 4.610104 2.550860 4.621254 5.589226 3.073025 16 17 18 19 16 O 0.000000 17 S 1.421424 0.000000 18 H 3.358625 3.004200 0.000000 19 H 4.331408 4.010968 5.356181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1165785 0.6532993 0.5639272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8163320202 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000500 0.000012 0.000018 Rot= 1.000000 -0.000024 -0.000012 -0.000030 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.157886251670E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=8.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.86D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.33D-05 Max=1.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=4.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=8.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.75D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=6.84D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006268342 0.000222453 -0.005121740 2 6 -0.001888228 0.000965646 -0.001516573 3 6 -0.002231115 0.000563471 0.001166983 4 6 -0.005009022 0.000748481 0.003973765 5 1 0.000086792 0.000199176 0.000408091 6 1 -0.000058834 0.000048175 -0.000038653 7 6 -0.000683981 0.001006358 0.002092004 8 6 -0.002480514 -0.000956866 -0.001570809 9 1 -0.000112246 0.000256596 -0.000190103 10 6 -0.002028627 -0.001369793 -0.001446899 11 6 -0.001113259 -0.000274758 0.002226671 12 1 -0.000206695 -0.000165108 -0.000390460 13 1 -0.000167146 -0.000243087 -0.000338786 14 1 -0.000030670 0.000018090 0.000424510 15 8 0.011149230 -0.001118530 -0.005739856 16 8 0.002132808 -0.001717286 0.000587556 17 16 0.010657591 0.001936610 0.005275842 18 1 -0.000866123 0.000029985 -0.000711097 19 1 -0.000881620 -0.000149611 0.000909556 ------------------------------------------------------------------- Cartesian Forces: Max 0.011149230 RMS 0.002857926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.002664048 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22800 NET REACTION COORDINATE UP TO THIS POINT = 3.19166 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262875 -1.158359 -1.058191 2 6 0 -0.639442 -0.627505 -0.215899 3 6 0 -0.834822 0.823097 0.060948 4 6 0 -0.024253 1.641953 0.739671 5 1 0 -1.495123 -2.480551 0.634867 6 1 0 0.765064 -0.590214 -1.834821 7 6 0 -1.729071 -1.466791 0.326230 8 6 0 -2.197590 1.285544 -0.274439 9 1 0 0.878187 1.364480 1.260988 10 6 0 -3.223427 0.429761 -0.107059 11 6 0 -2.977193 -0.957830 0.305694 12 1 0 -2.320497 2.322862 -0.573291 13 1 0 -4.258159 0.724449 -0.263757 14 1 0 -3.846023 -1.546698 0.594651 15 8 0 2.037544 1.139501 -0.574320 16 8 0 2.374036 -0.761454 1.123427 17 16 0 2.377310 -0.186156 -0.175217 18 1 0 0.379584 -2.227569 -1.179200 19 1 0 -0.239010 2.697724 0.860153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343666 0.000000 3 C 2.526575 1.489652 0.000000 4 C 3.340134 2.538111 1.337240 0.000000 5 H 2.775823 2.211283 3.417524 4.378296 0.000000 6 H 1.085420 2.143580 2.854999 3.497656 3.844630 7 C 2.445323 1.478377 2.472579 3.569542 1.085217 8 C 3.555392 2.467996 1.477659 2.424631 3.937482 9 H 3.481654 2.907300 2.160461 1.078499 4.561676 10 C 3.947288 2.794036 2.426597 3.524354 3.465170 11 C 3.521142 2.417904 2.796669 3.958164 2.150248 12 H 4.362091 3.414430 2.204264 2.731344 5.021320 13 H 4.961436 3.863313 3.440117 4.446869 4.325959 14 H 4.445868 3.432794 3.868863 4.979403 2.529907 15 O 2.943423 3.227541 2.958743 2.496005 5.200638 16 O 3.061697 3.300422 3.733153 3.416932 4.261968 17 S 2.489107 3.049137 3.375227 3.153809 4.573425 18 H 1.082347 2.127574 3.509888 4.338012 2.620947 19 H 4.336047 3.517866 2.123192 1.084107 5.333208 6 7 8 9 10 6 H 0.000000 7 C 3.414563 0.000000 8 C 3.838043 2.855812 0.000000 9 H 3.663012 3.960766 3.438629 0.000000 10 C 4.464703 2.453110 1.346374 4.423628 0.000000 11 C 4.326827 1.348062 2.444803 4.601051 1.468470 12 H 4.426980 3.939593 1.086484 3.809810 2.148601 13 H 5.424883 3.397927 2.135624 5.395974 1.087229 14 H 5.298993 2.135397 3.390316 5.589018 2.187787 15 O 2.489975 4.668098 4.248248 2.182448 5.329154 16 O 3.371846 4.238928 5.200383 2.603091 5.853604 17 S 2.348805 4.330571 4.806813 2.591241 5.634914 18 H 1.805372 2.700284 4.449986 4.371034 4.603540 19 H 4.368247 4.455171 2.667881 1.785031 3.871163 11 12 13 14 15 11 C 0.000000 12 H 3.459307 0.000000 13 H 2.189798 2.530864 0.000000 14 H 1.088635 4.320279 2.462688 0.000000 15 O 5.506433 4.515845 6.317008 6.572558 0.000000 16 O 5.416909 5.867750 6.936728 6.291689 2.570837 17 S 5.431157 5.340695 6.698246 6.416670 1.425514 18 H 3.883955 5.325785 5.573250 4.633130 3.801561 19 H 4.600886 2.554970 4.616335 5.576393 3.109416 16 17 18 19 16 O 0.000000 17 S 1.420371 0.000000 18 H 3.380743 3.027583 0.000000 19 H 4.343182 4.029129 5.366575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1121584 0.6500617 0.5620523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5108089781 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000499 0.000016 0.000012 Rot= 1.000000 -0.000024 -0.000014 -0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.145620984728E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=8.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=4.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.78D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=6.71D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.30D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.36D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005695080 0.000572417 -0.004687262 2 6 -0.001897745 0.000924887 -0.001424548 3 6 -0.002248715 0.000524910 0.001023641 4 6 -0.004481713 0.000523109 0.003426453 5 1 0.000079673 0.000190975 0.000379313 6 1 -0.000081295 0.000087626 -0.000040572 7 6 -0.000702940 0.000949820 0.001922469 8 6 -0.002471584 -0.000911965 -0.001399541 9 1 -0.000123995 0.000192344 -0.000158318 10 6 -0.002033637 -0.001363558 -0.001396145 11 6 -0.001120141 -0.000252652 0.002208364 12 1 -0.000209325 -0.000154586 -0.000348857 13 1 -0.000165248 -0.000241603 -0.000330844 14 1 -0.000029144 0.000022244 0.000425436 15 8 0.010473214 -0.001077324 -0.005118931 16 8 0.002021182 -0.001535742 0.000598138 17 16 0.010210718 0.001625755 0.004803957 18 1 -0.000775543 0.000066596 -0.000663415 19 1 -0.000748683 -0.000143253 0.000780662 ------------------------------------------------------------------- Cartesian Forces: Max 0.010473214 RMS 0.002664735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.002490323 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22800 NET REACTION COORDINATE UP TO THIS POINT = 3.41966 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251897 -1.156888 -1.067220 2 6 0 -0.643279 -0.625662 -0.218666 3 6 0 -0.839364 0.824117 0.062875 4 6 0 -0.032841 1.642741 0.746042 5 1 0 -1.493278 -2.476292 0.643704 6 1 0 0.763242 -0.587287 -1.836075 7 6 0 -1.730520 -1.464938 0.329952 8 6 0 -2.202580 1.283751 -0.277112 9 1 0 0.875669 1.368140 1.257648 10 6 0 -3.227512 0.427039 -0.109807 11 6 0 -2.979442 -0.958332 0.310113 12 1 0 -2.325604 2.319424 -0.581256 13 1 0 -4.262276 0.718753 -0.271578 14 1 0 -3.846827 -1.546238 0.604871 15 8 0 2.052918 1.137919 -0.581636 16 8 0 2.377015 -0.763646 1.124336 17 16 0 2.384886 -0.185049 -0.171744 18 1 0 0.362105 -2.226033 -1.194593 19 1 0 -0.255804 2.695445 0.877625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342976 0.000000 3 C 2.528308 1.489823 0.000000 4 C 3.347673 2.539478 1.336915 0.000000 5 H 2.777360 2.211563 3.414332 4.371473 0.000000 6 H 1.084922 2.143778 2.857694 3.503441 3.848315 7 C 2.444783 1.479006 2.470883 3.565517 1.085155 8 C 3.550415 2.465906 1.478246 2.425589 3.935598 9 H 3.488533 2.908944 2.159810 1.078210 4.557246 10 C 3.941035 2.792542 2.427085 3.523681 3.464777 11 C 3.518242 2.418250 2.796102 3.954500 2.150388 12 H 4.354815 3.411044 2.204486 2.734298 5.019182 13 H 4.952659 3.861009 3.440827 4.447182 4.325899 14 H 4.443763 3.433423 3.867452 4.973531 2.530949 15 O 2.957297 3.242136 2.979792 2.523482 5.209557 16 O 3.077935 3.308304 3.740693 3.426545 4.259499 17 S 2.509180 3.060413 3.386627 3.166788 4.577653 18 H 1.082331 2.127068 3.511148 4.346200 2.623817 19 H 4.345187 3.518771 2.122789 1.084073 5.322868 6 7 8 9 10 6 H 0.000000 7 C 3.417717 0.000000 8 C 3.837609 2.854235 0.000000 9 H 3.661619 3.959693 3.440672 0.000000 10 C 4.464860 2.452336 1.346266 4.426251 0.000000 11 C 4.330298 1.347906 2.444440 4.601323 1.468715 12 H 4.423178 3.937743 1.086396 3.812434 2.148679 13 H 5.423027 3.397077 2.135791 5.399881 1.087200 14 H 5.303823 2.135638 3.389732 5.587637 2.188182 15 O 2.492633 4.681908 4.268871 2.195878 5.348917 16 O 3.376300 4.242016 5.208510 2.610809 5.861021 17 S 2.358288 4.338937 4.818019 2.594859 5.646016 18 H 1.804964 2.698626 4.442742 4.381245 4.593572 19 H 4.379378 4.447867 2.667627 1.785045 3.866748 11 12 13 14 15 11 C 0.000000 12 H 3.459151 0.000000 13 H 2.190123 2.531550 0.000000 14 H 1.088519 4.320227 2.463929 0.000000 15 O 5.523960 4.535131 6.336680 6.589347 0.000000 16 O 5.421485 5.876138 6.944514 6.294324 2.575137 17 S 5.441155 5.350588 6.709067 6.425746 1.424239 18 H 3.877775 5.316120 5.559552 4.627667 3.814543 19 H 4.592425 2.560039 4.613004 5.564326 3.144125 16 17 18 19 16 O 0.000000 17 S 1.419388 0.000000 18 H 3.402334 3.050160 0.000000 19 H 4.354069 4.046191 5.375578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1082279 0.6467345 0.5601253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2071367257 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000495 0.000021 0.000005 Rot= 1.000000 -0.000025 -0.000015 -0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.134266508373E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.40D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=4.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.76D-07 Max=2.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.58D-08 Max=6.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.26D-08 Max=9.73D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005162050 0.000875028 -0.004269775 2 6 -0.001900402 0.000877999 -0.001324063 3 6 -0.002258269 0.000490667 0.000881431 4 6 -0.004012337 0.000331234 0.002923410 5 1 0.000071971 0.000180518 0.000349887 6 1 -0.000099526 0.000124371 -0.000039945 7 6 -0.000718450 0.000877677 0.001762355 8 6 -0.002456942 -0.000854073 -0.001247951 9 1 -0.000131470 0.000135421 -0.000133187 10 6 -0.002021398 -0.001341915 -0.001318142 11 6 -0.001115934 -0.000236673 0.002161484 12 1 -0.000211564 -0.000143245 -0.000310866 13 1 -0.000162641 -0.000238032 -0.000315876 14 1 -0.000028023 0.000025234 0.000418556 15 8 0.009839206 -0.001039452 -0.004543036 16 8 0.001912118 -0.001358522 0.000602676 17 16 0.009775177 0.001329554 0.004353111 18 1 -0.000687501 0.000098080 -0.000615731 19 1 -0.000631965 -0.000133871 0.000665661 ------------------------------------------------------------------- Cartesian Forces: Max 0.009839206 RMS 0.002485447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.002315260 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22800 NET REACTION COORDINATE UP TO THIS POINT = 3.64765 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241171 -1.154691 -1.076078 2 6 0 -0.647418 -0.623780 -0.221429 3 6 0 -0.844278 0.825148 0.064649 4 6 0 -0.041142 1.643223 0.751876 5 1 0 -1.491491 -2.471996 0.652477 6 1 0 0.760818 -0.583260 -1.837341 7 6 0 -1.732112 -1.463106 0.333628 8 6 0 -2.207924 1.281953 -0.279684 9 1 0 0.872695 1.370767 1.254561 10 6 0 -3.231880 0.424163 -0.112577 11 6 0 -2.981850 -0.958845 0.314753 12 1 0 -2.331166 2.316002 -0.588910 13 1 0 -4.266663 0.712729 -0.279556 14 1 0 -3.847696 -1.545702 0.615644 15 8 0 2.068509 1.136275 -0.588629 16 8 0 2.380056 -0.765728 1.125322 17 16 0 2.392711 -0.184090 -0.168355 18 1 0 0.345462 -2.223607 -1.209981 19 1 0 -0.271075 2.693050 0.893663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342343 0.000000 3 C 2.529669 1.489962 0.000000 4 C 3.354019 2.540511 1.336621 0.000000 5 H 2.779444 2.211803 3.411097 4.364450 0.000000 6 H 1.084476 2.143815 2.859635 3.507765 3.852195 7 C 2.444635 1.479567 2.469151 3.561404 1.085090 8 C 3.545356 2.463816 1.478773 2.426846 3.933742 9 H 3.494087 2.909898 2.159071 1.077971 4.551781 10 C 3.934870 2.790963 2.427518 3.523378 3.464390 11 C 3.515769 2.418539 2.795424 3.950898 2.150547 12 H 4.347409 3.407692 2.204682 2.737617 5.017073 13 H 4.943913 3.858571 3.441488 4.448000 4.325822 14 H 4.442257 3.434008 3.865883 4.967661 2.532011 15 O 2.970740 3.257128 3.001316 2.550407 5.218578 16 O 3.093911 3.316548 3.748632 3.435798 4.257207 17 S 2.528864 3.072219 3.398668 3.179550 4.582063 18 H 1.082306 2.126615 3.512132 4.353243 2.627706 19 H 4.352860 3.519435 2.122471 1.084025 5.312748 6 7 8 9 10 6 H 0.000000 7 C 3.420809 0.000000 8 C 3.836502 2.852700 0.000000 9 H 3.659316 3.957774 3.442675 0.000000 10 C 4.464454 2.451569 1.346184 4.428618 0.000000 11 C 4.333605 1.347769 2.444072 4.600853 1.468958 12 H 4.418673 3.935937 1.086309 3.815309 2.148774 13 H 5.420503 3.396204 2.135982 5.403659 1.087165 14 H 5.308656 2.135895 3.389114 5.585347 2.188585 15 O 2.495223 4.695962 4.290052 2.209594 5.369157 16 O 3.381212 4.245356 5.216953 2.617909 5.868736 17 S 2.368105 4.347647 4.829857 2.598600 5.657659 18 H 1.804671 2.697666 4.435559 4.389928 4.583924 19 H 4.388325 4.440935 2.668206 1.785186 3.863513 11 12 13 14 15 11 C 0.000000 12 H 3.458991 0.000000 13 H 2.190458 2.532258 0.000000 14 H 1.088406 4.320136 2.465244 0.000000 15 O 5.541818 4.555096 6.356832 6.606417 0.000000 16 O 5.426265 5.884833 6.952582 6.297065 2.579205 17 S 5.451563 5.361188 6.720410 6.435163 1.423060 18 H 3.872394 5.306422 5.546120 4.623314 3.826718 19 H 4.584732 2.565962 4.611164 5.553065 3.177167 16 17 18 19 16 O 0.000000 17 S 1.418472 0.000000 18 H 3.423248 3.071782 0.000000 19 H 4.364093 4.062213 5.383210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1047876 0.6433253 0.5581453 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9057117325 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000490 0.000028 -0.000001 Rot= 1.000000 -0.000026 -0.000017 -0.000030 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123746236428E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=3.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.43D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=4.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.73D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.45D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.23D-08 Max=9.26D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004668442 0.001129501 -0.003871685 2 6 -0.001894874 0.000828316 -0.001220024 3 6 -0.002258727 0.000460702 0.000744305 4 6 -0.003597853 0.000174604 0.002464615 5 1 0.000063934 0.000168444 0.000320066 6 1 -0.000113737 0.000157132 -0.000037361 7 6 -0.000730737 0.000796467 0.001609361 8 6 -0.002436501 -0.000789082 -0.001112559 9 1 -0.000135372 0.000086852 -0.000114384 10 6 -0.001996679 -0.001307394 -0.001217026 11 6 -0.001103984 -0.000226498 0.002090178 12 1 -0.000213293 -0.000131656 -0.000276371 13 1 -0.000159695 -0.000232437 -0.000295181 14 1 -0.000027347 0.000026787 0.000405093 15 8 0.009246999 -0.001003514 -0.004014227 16 8 0.001807122 -0.001188907 0.000602683 17 16 0.009354050 0.001049142 0.003926814 18 1 -0.000603609 0.000124247 -0.000568576 19 1 -0.000531255 -0.000122706 0.000564278 ------------------------------------------------------------------- Cartesian Forces: Max 0.009354050 RMS 0.002320036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 68 Maximum DWI gradient std dev = 0.002150786 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22799 NET REACTION COORDINATE UP TO THIS POINT = 3.87565 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230728 -1.151782 -1.084718 2 6 0 -0.651855 -0.621868 -0.224163 3 6 0 -0.849565 0.826197 0.066249 4 6 0 -0.049173 1.643429 0.757143 5 1 0 -1.489791 -2.467721 0.661097 6 1 0 0.757827 -0.578107 -1.838570 7 6 0 -1.733852 -1.461328 0.337237 8 6 0 -2.213628 1.280172 -0.282154 9 1 0 0.869323 1.372407 1.251635 10 6 0 -3.236520 0.421158 -0.115302 11 6 0 -2.984410 -0.959379 0.319562 12 1 0 -2.337199 2.312625 -0.596237 13 1 0 -4.271320 0.706423 -0.287515 14 1 0 -3.848640 -1.545120 0.626811 15 8 0 2.084307 1.134565 -0.595277 16 8 0 2.383153 -0.767681 1.126382 17 16 0 2.400782 -0.183297 -0.165067 18 1 0 0.329782 -2.220306 -1.225266 19 1 0 -0.284900 2.690601 0.908281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341759 0.000000 3 C 2.530644 1.490073 0.000000 4 C 3.359167 2.541212 1.336350 0.000000 5 H 2.782041 2.212012 3.407877 4.357311 0.000000 6 H 1.084080 2.143695 2.860789 3.510584 3.856263 7 C 2.444862 1.480061 2.467421 3.557244 1.085024 8 C 3.540253 2.461758 1.479239 2.428366 3.931966 9 H 3.498268 2.910171 2.158254 1.077780 4.545408 10 C 3.928831 2.789309 2.427874 3.523392 3.464026 11 C 3.513707 2.418753 2.794640 3.947368 2.150727 12 H 4.339929 3.404420 2.204861 2.741264 5.015047 13 H 4.935270 3.856021 3.442078 4.449249 4.325731 14 H 4.441316 3.434529 3.864172 4.961833 2.533088 15 O 2.983737 3.272516 3.023295 2.576765 5.227726 16 O 3.109571 3.325133 3.756966 3.444706 4.255153 17 S 2.548108 3.084546 3.411354 3.192127 4.586687 18 H 1.082270 2.126223 3.512841 4.359129 2.632570 19 H 4.359108 3.519877 2.122232 1.083964 5.302938 6 7 8 9 10 6 H 0.000000 7 C 3.423840 0.000000 8 C 3.834734 2.851254 0.000000 9 H 3.655995 3.955085 3.444649 0.000000 10 C 4.463518 2.450827 1.346125 4.430726 0.000000 11 C 4.336732 1.347650 2.443717 4.599701 1.469200 12 H 4.413492 3.934225 1.086222 3.818432 2.148890 13 H 5.417390 3.395320 2.136191 5.407285 1.087127 14 H 5.313451 2.136165 3.388474 5.582253 2.188988 15 O 2.497713 4.710263 4.311785 2.223474 5.389853 16 O 3.386526 4.248956 5.225713 2.624376 5.876720 17 S 2.378190 4.356704 4.842337 2.602426 5.669833 18 H 1.804489 2.697415 4.428515 4.397014 4.574698 19 H 4.395102 4.434419 2.669539 1.785429 3.861367 11 12 13 14 15 11 C 0.000000 12 H 3.458841 0.000000 13 H 2.190793 2.532986 0.000000 14 H 1.088296 4.320011 2.466596 0.000000 15 O 5.559984 4.575756 6.377461 6.623750 0.000000 16 O 5.431247 5.893847 6.960898 6.299939 2.583014 17 S 5.462368 5.372522 6.732276 6.444913 1.421970 18 H 3.867855 5.296785 5.533106 4.620095 3.838021 19 H 4.577806 2.572620 4.610687 5.542635 3.208594 16 17 18 19 16 O 0.000000 17 S 1.417623 0.000000 18 H 3.443356 3.092324 0.000000 19 H 4.373305 4.077285 5.389515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1018313 0.6398423 0.5561112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6067924408 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000484 0.000036 -0.000007 Rot= 1.000000 -0.000028 -0.000018 -0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113986381988E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=8.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.11D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=4.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=8.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.69D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.33D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.20D-08 Max=8.80D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004212878 0.001336153 -0.003494723 2 6 -0.001880099 0.000778613 -0.001116668 3 6 -0.002249414 0.000435012 0.000615337 4 6 -0.003234510 0.000053598 0.002048994 5 1 0.000055790 0.000155328 0.000290080 6 1 -0.000124079 0.000184954 -0.000033242 7 6 -0.000739992 0.000711690 0.001461205 8 6 -0.002410579 -0.000721606 -0.000989562 9 1 -0.000136379 0.000047097 -0.000101392 10 6 -0.001963679 -0.001262580 -0.001097558 11 6 -0.001087039 -0.000221721 0.001998963 12 1 -0.000214457 -0.000120237 -0.000245045 13 1 -0.000156713 -0.000224988 -0.000270138 14 1 -0.000027112 0.000026757 0.000386408 15 8 0.008695436 -0.000968980 -0.003533039 16 8 0.001707314 -0.001029442 0.000599222 17 16 0.008949263 0.000785888 0.003527831 18 1 -0.000525140 0.000145137 -0.000522427 19 1 -0.000445734 -0.000110672 0.000475754 ------------------------------------------------------------------- Cartesian Forces: Max 0.008949263 RMS 0.002168131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 34 Maximum DWI gradient std dev = 0.002005869 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22799 NET REACTION COORDINATE UP TO THIS POINT = 4.10364 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220598 -1.148188 -1.093093 2 6 0 -0.656579 -0.619934 -0.226849 3 6 0 -0.855219 0.827267 0.067657 4 6 0 -0.056954 1.643401 0.761817 5 1 0 -1.488206 -2.463520 0.669471 6 1 0 0.754319 -0.571840 -1.839715 7 6 0 -1.735743 -1.459629 0.340749 8 6 0 -2.219692 1.278427 -0.284512 9 1 0 0.865614 1.373146 1.248765 10 6 0 -3.241423 0.418047 -0.117915 11 6 0 -2.987119 -0.959948 0.324485 12 1 0 -2.343714 2.309317 -0.603219 13 1 0 -4.276250 0.699886 -0.295280 14 1 0 -3.849672 -1.544530 0.638212 15 8 0 2.100299 1.132790 -0.601566 16 8 0 2.386302 -0.769493 1.127514 17 16 0 2.409092 -0.182685 -0.161893 18 1 0 0.315163 -2.216166 -1.240349 19 1 0 -0.297383 2.688157 0.921511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341220 0.000000 3 C 2.531234 1.490162 0.000000 4 C 3.363137 2.541593 1.336099 0.000000 5 H 2.785093 2.212194 3.404722 4.350151 0.000000 6 H 1.083733 2.143428 2.861151 3.511898 3.860490 7 C 2.445439 1.480490 2.465724 3.553087 1.084956 8 C 3.535150 2.459761 1.479647 2.430113 3.930309 9 H 3.501066 2.909790 2.157375 1.077630 4.538288 10 C 3.922965 2.787596 2.428141 3.523672 3.463694 11 C 3.512038 2.418883 2.793760 3.943926 2.150926 12 H 4.332438 3.401263 2.205032 2.745185 5.013144 13 H 4.926817 3.853391 3.442586 4.450857 4.325629 14 H 4.440901 3.434974 3.862343 4.956096 2.534174 15 O 2.996287 3.288287 3.045701 2.602552 5.237018 16 O 3.124865 3.334036 3.765688 3.453302 4.253393 17 S 2.566872 3.097377 3.424678 3.204560 4.591548 18 H 1.082222 2.125893 3.513283 4.363874 2.638320 19 H 4.363997 3.520116 2.122065 1.083893 5.293520 6 7 8 9 10 6 H 0.000000 7 C 3.426806 0.000000 8 C 3.832348 2.849932 0.000000 9 H 3.651584 3.951729 3.446596 0.000000 10 C 4.462110 2.450125 1.346084 4.432582 0.000000 11 C 4.339671 1.347549 2.443388 4.597953 1.469442 12 H 4.407698 3.932640 1.086135 3.821785 2.149024 13 H 5.413796 3.394439 2.136411 5.410740 1.087087 14 H 5.318174 2.136442 3.387822 5.578488 2.189384 15 O 2.500089 4.724809 4.334058 2.237396 5.410987 16 O 3.392180 4.252828 5.234786 2.630228 5.884951 17 S 2.388473 4.366107 4.855463 2.606316 5.682529 18 H 1.804413 2.697857 4.421685 4.402482 4.565987 19 H 4.399776 4.428351 2.671535 1.785752 3.860205 11 12 13 14 15 11 C 0.000000 12 H 3.458714 0.000000 13 H 2.191122 2.533730 0.000000 14 H 1.088190 4.319861 2.467950 0.000000 15 O 5.578436 4.597116 6.398562 6.641329 0.000000 16 O 5.436431 5.903183 6.969435 6.302973 2.586542 17 S 5.473554 5.384608 6.744665 6.454991 1.420964 18 H 3.864176 5.287302 5.520651 4.618000 3.848411 19 H 4.571628 2.579882 4.611418 5.533051 3.238488 16 17 18 19 16 O 0.000000 17 S 1.416840 0.000000 18 H 3.462551 3.111697 0.000000 19 H 4.381774 4.091515 5.394556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0993449 0.6362938 0.5540218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.3104897305 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000478 0.000045 -0.000013 Rot= 1.000000 -0.000030 -0.000019 -0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104917481178E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=9.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.31D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.22D-08 Max=5.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.17D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.15D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003793631 0.001496473 -0.003140061 2 6 -0.001855565 0.000731056 -0.001017426 3 6 -0.002230273 0.000413536 0.000496661 4 6 -0.002917943 -0.000032738 0.001674594 5 1 0.000047746 0.000141661 0.000260143 6 1 -0.000130707 0.000207229 -0.000027933 7 6 -0.000746388 0.000627630 0.001315992 8 6 -0.002379799 -0.000654978 -0.000875245 9 1 -0.000135097 0.000016111 -0.000093549 10 6 -0.001925826 -0.001209981 -0.000964756 11 6 -0.001067174 -0.000221862 0.001892410 12 1 -0.000215050 -0.000109252 -0.000216434 13 1 -0.000153915 -0.000215939 -0.000242103 14 1 -0.000027268 0.000025128 0.000363888 15 8 0.008182692 -0.000935813 -0.003098797 16 8 0.001613490 -0.000881984 0.000592998 17 16 0.008561887 0.000541125 0.003158301 18 1 -0.000452998 0.000160988 -0.000477685 19 1 -0.000374181 -0.000098389 0.000399002 ------------------------------------------------------------------- Cartesian Forces: Max 0.008561887 RMS 0.002029108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 34 Maximum DWI gradient std dev = 0.001884598 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22800 NET REACTION COORDINATE UP TO THIS POINT = 4.33164 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210811 -1.143952 -1.101159 2 6 0 -0.661574 -0.617982 -0.229474 3 6 0 -0.861230 0.828365 0.068863 4 6 0 -0.064510 1.643190 0.765878 5 1 0 -1.486760 -2.459443 0.677500 6 1 0 0.750360 -0.564512 -1.840731 7 6 0 -1.737786 -1.458029 0.344130 8 6 0 -2.226115 1.276732 -0.286742 9 1 0 0.861630 1.373106 1.245839 10 6 0 -3.246586 0.414855 -0.120349 11 6 0 -2.989973 -0.960565 0.329468 12 1 0 -2.350718 2.306097 -0.609827 13 1 0 -4.281457 0.693177 -0.302683 14 1 0 -3.850800 -1.543980 0.649690 15 8 0 2.116472 1.130950 -0.607484 16 8 0 2.389501 -0.771153 1.128717 17 16 0 2.417632 -0.182266 -0.158844 18 1 0 0.301667 -2.211243 -1.255133 19 1 0 -0.308654 2.685772 0.933398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340722 0.000000 3 C 2.531454 1.490231 0.000000 4 C 3.365975 2.541675 1.335864 0.000000 5 H 2.788529 2.212355 3.401678 4.343064 0.000000 6 H 1.083434 2.143027 2.860747 3.511748 3.864836 7 C 2.446331 1.480856 2.464086 3.548983 1.084887 8 C 3.530099 2.457846 1.480000 2.432044 3.928793 9 H 3.502506 2.908803 2.156446 1.077517 4.530606 10 C 3.917329 2.785848 2.428315 3.524176 3.463400 11 C 3.510747 2.418930 2.792800 3.940600 2.151141 12 H 4.325006 3.398251 2.205196 2.749320 5.011388 13 H 4.918646 3.850721 3.443004 4.452751 4.325517 14 H 4.440966 3.435340 3.860429 4.950510 2.535257 15 O 3.008395 3.304421 3.068503 2.627774 5.246465 16 O 3.139747 3.343232 3.774784 3.461628 4.251978 17 S 2.585122 3.110683 3.438628 3.216898 4.596661 18 H 1.082161 2.125627 3.513476 4.367519 2.644833 19 H 4.367614 3.520172 2.121961 1.083811 5.284568 6 7 8 9 10 6 H 0.000000 7 C 3.429703 0.000000 8 C 3.829421 2.848751 0.000000 9 H 3.646047 3.947831 3.448516 0.000000 10 C 4.460319 2.449472 1.346060 4.434203 0.000000 11 C 4.342431 1.347463 2.443091 4.595716 1.469682 12 H 4.401387 3.931204 1.086049 3.825330 2.149177 13 H 5.409857 3.393570 2.136638 5.414016 1.087045 14 H 5.322802 2.136722 3.387170 5.574207 2.189765 15 O 2.502349 4.739587 4.356856 2.251238 5.432539 16 O 3.398102 4.256979 5.244165 2.635518 5.893407 17 S 2.398885 4.375849 4.869232 2.610261 5.695735 18 H 1.804432 2.698952 4.415137 4.406357 4.557875 19 H 4.402459 4.422752 2.674096 1.786134 3.859907 11 12 13 14 15 11 C 0.000000 12 H 3.458613 0.000000 13 H 2.191440 2.534482 0.000000 14 H 1.088089 4.319690 2.469282 0.000000 15 O 5.597151 4.619174 6.420128 6.659135 0.000000 16 O 5.441820 5.912840 6.978169 6.306194 2.589775 17 S 5.485106 5.397453 6.757580 6.465387 1.420039 18 H 3.861353 5.278061 5.508887 4.616987 3.857878 19 H 4.566177 2.587609 4.613187 5.524318 3.266960 16 17 18 19 16 O 0.000000 17 S 1.416119 0.000000 18 H 3.480754 3.129841 0.000000 19 H 4.389592 4.105030 5.398418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0973079 0.6326881 0.5518757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.0167716673 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000471 0.000054 -0.000018 Rot= 1.000000 -0.000032 -0.000021 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.964752451296E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.19D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.50D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.48D-06 Max=4.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.61D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.11D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=7.93D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003408774 0.001613115 -0.002808351 2 6 -0.001821420 0.000687210 -0.000924871 3 6 -0.002201775 0.000396124 0.000389529 4 6 -0.002643396 -0.000086624 0.001338695 5 1 0.000039980 0.000127843 0.000230471 6 1 -0.000133865 0.000223713 -0.000021735 7 6 -0.000750073 0.000547325 0.001172453 8 6 -0.002344987 -0.000591323 -0.000766356 9 1 -0.000132044 -0.000006551 -0.000090096 10 6 -0.001885730 -0.001151948 -0.000823519 11 6 -0.001045845 -0.000226366 0.001774879 12 1 -0.000215118 -0.000098841 -0.000190036 13 1 -0.000151432 -0.000205607 -0.000212334 14 1 -0.000027735 0.000021992 0.000338821 15 8 0.007706513 -0.000904190 -0.002709911 16 8 0.001526161 -0.000747826 0.000584585 17 16 0.008192381 0.000316016 0.002819654 18 1 -0.000387712 0.000172181 -0.000434664 19 1 -0.000315129 -0.000086242 0.000332786 ------------------------------------------------------------------- Cartesian Forces: Max 0.008192381 RMS 0.001902186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 34 Maximum DWI gradient std dev = 0.001786621 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22800 NET REACTION COORDINATE UP TO THIS POINT = 4.55964 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201395 -1.139132 -1.108875 2 6 0 -0.666816 -0.616011 -0.232031 3 6 0 -0.867578 0.829498 0.069861 4 6 0 -0.071865 1.642859 0.769310 5 1 0 -1.485474 -2.455533 0.685082 6 1 0 0.746034 -0.556210 -1.841573 7 6 0 -1.739981 -1.456540 0.347339 8 6 0 -2.232892 1.275095 -0.288821 9 1 0 0.857436 1.372439 1.242742 10 6 0 -3.252004 0.411607 -0.122539 11 6 0 -2.992970 -0.961245 0.334457 12 1 0 -2.358217 2.302981 -0.616023 13 1 0 -4.286949 0.686353 -0.309573 14 1 0 -3.852032 -1.543524 0.661101 15 8 0 2.132809 1.129044 -0.613028 16 8 0 2.392746 -0.772656 1.129986 17 16 0 2.426395 -0.182052 -0.155929 18 1 0 0.289326 -2.205610 -1.269525 19 1 0 -0.318858 2.683499 0.943993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340262 0.000000 3 C 2.531330 1.490283 0.000000 4 C 3.367748 2.541485 1.335643 0.000000 5 H 2.792260 2.212495 3.398782 4.336150 0.000000 6 H 1.083179 2.142510 2.859635 3.510210 3.869242 7 C 2.447498 1.481162 2.462530 3.544989 1.084818 8 C 3.525158 2.456034 1.480301 2.434118 3.927430 9 H 3.502640 2.907273 2.155483 1.077435 4.522564 10 C 3.911984 2.784095 2.428403 3.524863 3.463145 11 C 3.509818 2.418902 2.791785 3.937424 2.151367 12 H 4.317714 3.395409 2.205355 2.753600 5.009791 13 H 4.910856 3.848055 3.443335 4.454865 4.325396 14 H 4.441465 3.435631 3.858466 4.945139 2.536323 15 O 3.020075 3.320886 3.091665 2.652443 5.256068 16 O 3.154176 3.352693 3.784241 3.469741 4.250954 17 S 2.602832 3.124431 3.453183 3.229190 4.602035 18 H 1.082088 2.125423 3.513440 4.370128 2.651954 19 H 4.370062 3.520068 2.121914 1.083722 5.276142 6 7 8 9 10 6 H 0.000000 7 C 3.432521 0.000000 8 C 3.826058 2.847717 0.000000 9 H 3.639382 3.943533 3.450405 0.000000 10 C 4.458257 2.448872 1.346050 4.435616 0.000000 11 C 4.345033 1.347392 2.442828 4.593113 1.469921 12 H 4.394692 3.929921 1.085963 3.829013 2.149343 13 H 5.405729 3.392723 2.136866 5.417111 1.087004 14 H 5.327323 2.137000 3.386529 5.569581 2.190128 15 O 2.504507 4.754583 4.380159 2.264884 5.454495 16 O 3.404215 4.261417 5.253839 2.640326 5.902076 17 S 2.409358 4.385919 4.883635 2.614260 5.709445 18 H 1.804533 2.700637 4.408931 4.408704 4.550431 19 H 4.403305 4.417637 2.677118 1.786560 3.860354 11 12 13 14 15 11 C 0.000000 12 H 3.458539 0.000000 13 H 2.191742 2.535232 0.000000 14 H 1.087994 4.319505 2.470569 0.000000 15 O 5.616106 4.641923 6.442155 6.677151 0.000000 16 O 5.447419 5.922815 6.987085 6.309623 2.592707 17 S 5.497012 5.411061 6.771020 6.476093 1.419191 18 H 3.859361 5.269149 5.497931 4.616981 3.866437 19 H 4.561422 2.595656 4.615817 5.516436 3.294134 16 17 18 19 16 O 0.000000 17 S 1.415459 0.000000 18 H 3.497912 3.146736 0.000000 19 H 4.396862 4.117964 5.401198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0956937 0.6290336 0.5496715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7254814765 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000465 0.000064 -0.000024 Rot= 1.000000 -0.000035 -0.000022 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.886008241571E-02 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=9.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.67D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=4.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=8.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.57D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.01D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.11D-08 Max=7.52D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003056299 0.001689791 -0.002499823 2 6 -0.001778427 0.000648074 -0.000840701 3 6 -0.002164867 0.000382496 0.000294382 4 6 -0.002405907 -0.000111286 0.001038106 5 1 0.000032634 0.000114194 0.000201297 6 1 -0.000133867 0.000234502 -0.000014935 7 6 -0.000751228 0.000472689 0.001030039 8 6 -0.002307069 -0.000531774 -0.000660329 9 1 -0.000127635 -0.000021651 -0.000090256 10 6 -0.001845218 -0.001090577 -0.000678354 11 6 -0.001023964 -0.000234682 0.001650309 12 1 -0.000214726 -0.000089046 -0.000165375 13 1 -0.000149319 -0.000194340 -0.000181915 14 1 -0.000028412 0.000017528 0.000312337 15 8 0.007264417 -0.000874397 -0.002364065 16 8 0.001445595 -0.000627719 0.000574393 17 16 0.007840753 0.000111434 0.002512689 18 1 -0.000329459 0.000179198 -0.000393605 19 1 -0.000267004 -0.000074435 0.000275804 ------------------------------------------------------------------- Cartesian Forces: Max 0.007840753 RMS 0.001786506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 34 Maximum DWI gradient std dev = 0.001707970 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22800 NET REACTION COORDINATE UP TO THIS POINT = 4.78763 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192373 -1.133795 -1.116206 2 6 0 -0.672279 -0.614018 -0.234519 3 6 0 -0.874244 0.830675 0.070651 4 6 0 -0.079046 1.642476 0.772097 5 1 0 -1.484362 -2.451826 0.692116 6 1 0 0.741433 -0.547050 -1.842203 7 6 0 -1.742328 -1.455172 0.350329 8 6 0 -2.240020 1.273524 -0.290716 9 1 0 0.853093 1.371312 1.239361 10 6 0 -3.257678 0.408325 -0.124429 11 6 0 -2.996111 -0.962002 0.339400 12 1 0 -2.366211 2.299985 -0.621759 13 1 0 -4.292733 0.679474 -0.315814 14 1 0 -3.853372 -1.543215 0.672313 15 8 0 2.149292 1.127071 -0.618199 16 8 0 2.396038 -0.774000 1.131321 17 16 0 2.435368 -0.182049 -0.153152 18 1 0 0.278141 -2.199351 -1.283438 19 1 0 -0.328145 2.681389 0.953353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339837 0.000000 3 C 2.530898 1.490321 0.000000 4 C 3.368536 2.541056 1.335436 0.000000 5 H 2.796189 2.212616 3.396068 4.329505 0.000000 6 H 1.082963 2.141896 2.857893 3.507389 3.873643 7 C 2.448893 1.481415 2.461074 3.541160 1.084751 8 C 3.520391 2.454340 1.480555 2.436289 3.926221 9 H 3.501544 2.905274 2.154499 1.077380 4.514372 10 C 3.906995 2.782372 2.428414 3.525705 3.462926 11 C 3.509235 2.418815 2.790741 3.934437 2.151597 12 H 4.310647 3.392753 2.205508 2.757948 5.008356 13 H 4.903545 3.845441 3.443586 4.457139 4.325265 14 H 4.442350 3.435855 3.856495 4.940053 2.537356 15 O 3.031347 3.337644 3.115147 2.676575 5.265821 16 O 3.168118 3.362392 3.794041 3.477705 4.250353 17 S 2.619985 3.138581 3.468319 3.241489 4.607673 18 H 1.082004 2.125279 3.513204 4.371777 2.659506 19 H 4.371458 3.519826 2.121916 1.083626 5.268299 6 7 8 9 10 6 H 0.000000 7 C 3.435251 0.000000 8 C 3.822390 2.846826 0.000000 9 H 3.631614 3.938984 3.452252 0.000000 10 C 4.456050 2.448326 1.346050 4.436858 0.000000 11 C 4.347506 1.347333 2.442600 4.590278 1.470153 12 H 4.387772 3.928789 1.085880 3.832769 2.149518 13 H 5.401579 3.391906 2.137091 5.420031 1.086963 14 H 5.331733 2.137272 3.385905 5.564784 2.190469 15 O 2.506578 4.769773 4.403947 2.278227 5.476836 16 O 3.410435 4.266147 5.263798 2.644752 5.910948 17 S 2.419822 4.396303 4.898660 2.618323 5.723648 18 H 1.804704 2.702830 4.403123 4.409616 4.543709 19 H 4.402493 4.413013 2.680495 1.787016 3.861425 11 12 13 14 15 11 C 0.000000 12 H 3.458490 0.000000 13 H 2.192026 2.535970 0.000000 14 H 1.087905 4.319312 2.471797 0.000000 15 O 5.635281 4.665352 6.464633 6.695359 0.000000 16 O 5.453233 5.933101 6.996174 6.313280 2.595337 17 S 5.509256 5.425426 6.784986 6.487096 1.418416 18 H 3.858155 5.260650 5.487879 4.617886 3.874124 19 H 4.557332 2.603874 4.619135 5.509399 3.320147 16 17 18 19 16 O 0.000000 17 S 1.414857 0.000000 18 H 3.513997 3.162386 0.000000 19 H 4.403698 4.130452 5.403002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0944714 0.6253381 0.5474077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4363729911 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000458 0.000074 -0.000029 Rot= 1.000000 -0.000037 -0.000023 -0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.812406061152E-02 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.40D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.82D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=4.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=8.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.53D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.91D-08 Max=5.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=7.13D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.03D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002734185 0.001731062 -0.002214370 2 6 -0.001727895 0.000614113 -0.000765785 3 6 -0.002120806 0.000372279 0.000210999 4 6 -0.002200535 -0.000110691 0.000769371 5 1 0.000025810 0.000100953 0.000172841 6 1 -0.000131111 0.000239997 -0.000007813 7 6 -0.000749987 0.000404709 0.000888932 8 6 -0.002266967 -0.000476741 -0.000555438 9 1 -0.000122217 -0.000030152 -0.000093283 10 6 -0.001805439 -0.001027717 -0.000533136 11 6 -0.001002061 -0.000246177 0.001522118 12 1 -0.000213961 -0.000079843 -0.000142049 13 1 -0.000147560 -0.000182482 -0.000151740 14 1 -0.000029202 0.000011966 0.000285352 15 8 0.006853872 -0.000846674 -0.002058474 16 8 0.001371858 -0.000521945 0.000562793 17 16 0.007506710 -0.000072161 0.002237558 18 1 -0.000278107 0.000182574 -0.000354674 19 1 -0.000228219 -0.000063069 0.000226799 ------------------------------------------------------------------- Cartesian Forces: Max 0.007506710 RMS 0.001681196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 34 Maximum DWI gradient std dev = 0.001643869 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22800 NET REACTION COORDINATE UP TO THIS POINT = 5.01563 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183767 -1.128014 -1.123121 2 6 0 -0.677933 -0.611996 -0.236941 3 6 0 -0.881205 0.831903 0.071234 4 6 0 -0.086075 1.642111 0.774229 5 1 0 -1.483436 -2.448353 0.698508 6 1 0 0.736658 -0.537166 -1.842585 7 6 0 -1.744823 -1.453926 0.353055 8 6 0 -2.247490 1.272024 -0.292391 9 1 0 0.848661 1.369901 1.235586 10 6 0 -3.263608 0.405028 -0.125968 11 6 0 -2.999393 -0.962851 0.344247 12 1 0 -2.374702 2.297125 -0.626975 13 1 0 -4.298818 0.672595 -0.321293 14 1 0 -3.854823 -1.543109 0.683211 15 8 0 2.165901 1.125031 -0.623005 16 8 0 2.399376 -0.775189 1.132716 17 16 0 2.444541 -0.182261 -0.150511 18 1 0 0.268091 -2.192560 -1.296791 19 1 0 -0.336664 2.679487 0.961530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339446 0.000000 3 C 2.530202 1.490348 0.000000 4 C 3.368433 2.540425 1.335241 0.000000 5 H 2.800213 2.212715 3.393558 4.323222 0.000000 6 H 1.082783 2.141206 2.855615 3.503406 3.877964 7 C 2.450464 1.481619 2.459731 3.537552 1.084687 8 C 3.515865 2.452778 1.480765 2.438515 3.925158 9 H 3.499309 2.902885 2.153507 1.077349 4.506240 10 C 3.902426 2.780713 2.428365 3.526675 3.462739 11 C 3.508982 2.418689 2.789696 3.931683 2.151823 12 H 4.303895 3.390301 2.205654 2.762287 5.007078 13 H 4.896804 3.842929 3.443768 4.459522 4.325123 14 H 4.443574 3.436027 3.854557 4.935319 2.538342 15 O 3.042233 3.354653 3.138908 2.700191 5.275711 16 O 3.181542 3.372302 3.804169 3.485588 4.250205 17 S 2.636573 3.153092 3.484004 3.253843 4.613568 18 H 1.081910 2.125188 3.512798 4.372557 2.667301 19 H 4.371920 3.519469 2.121961 1.083525 5.261085 6 7 8 9 10 6 H 0.000000 7 C 3.437882 0.000000 8 C 3.818562 2.846064 0.000000 9 H 3.622788 3.934339 3.454048 0.000000 10 C 4.453834 2.447832 1.346059 4.437968 0.000000 11 C 4.349888 1.347286 2.442404 4.587346 1.470376 12 H 4.380808 3.927798 1.085800 3.836528 2.149696 13 H 5.397581 3.391126 2.137311 5.422790 1.086925 14 H 5.336035 2.137536 3.385306 5.559992 2.190787 15 O 2.508587 4.785130 4.428197 2.291166 5.499546 16 O 3.416680 4.271175 5.274029 2.648908 5.920016 17 S 2.430214 4.406981 4.914289 2.622462 5.738334 18 H 1.804930 2.705437 4.397762 4.409209 4.537751 19 H 4.400221 4.408884 2.684125 1.787489 3.863006 11 12 13 14 15 11 C 0.000000 12 H 3.458462 0.000000 13 H 2.192290 2.536683 0.000000 14 H 1.087822 4.319114 2.472955 0.000000 15 O 5.654652 4.689445 6.487551 6.713739 0.000000 16 O 5.459268 5.943690 7.005429 6.317180 2.597673 17 S 5.521823 5.440541 6.799474 6.498384 1.417711 18 H 3.857673 5.252645 5.478811 4.619590 3.880989 19 H 4.553877 2.612116 4.622977 5.503201 3.345133 16 17 18 19 16 O 0.000000 17 S 1.414311 0.000000 18 H 3.528997 3.176821 0.000000 19 H 4.410217 4.142625 5.403941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0936071 0.6216096 0.5450835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1491562542 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000452 0.000083 -0.000034 Rot= 1.000000 -0.000039 -0.000023 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.743457075367E-02 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.96D-05 Max=4.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=8.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.49D-07 Max=2.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.82D-08 Max=5.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=6.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=1.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002440481 0.001742086 -0.001951614 2 6 -0.001671432 0.000585374 -0.000700302 3 6 -0.002071035 0.000365034 0.000138684 4 6 -0.002022564 -0.000089233 0.000528990 5 1 0.000019575 0.000088299 0.000145336 6 1 -0.000126048 0.000240829 -0.000000630 7 6 -0.000746524 0.000343671 0.000749894 8 6 -0.002225518 -0.000426160 -0.000450786 9 1 -0.000116062 -0.000033124 -0.000098499 10 6 -0.001767014 -0.000964895 -0.000391042 11 6 -0.000980383 -0.000260269 0.001393147 12 1 -0.000212905 -0.000071184 -0.000119760 13 1 -0.000146100 -0.000170355 -0.000122487 14 1 -0.000030017 0.000005558 0.000258581 15 8 0.006472414 -0.000821210 -0.001790031 16 8 0.001304858 -0.000430395 0.000550117 17 16 0.007189773 -0.000234714 0.001993807 18 1 -0.000233292 0.000182870 -0.000317993 19 1 -0.000197244 -0.000052183 0.000184588 ------------------------------------------------------------------- Cartesian Forces: Max 0.007189773 RMS 0.001585420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 34 Maximum DWI gradient std dev = 0.001589878 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22800 NET REACTION COORDINATE UP TO THIS POINT = 5.24363 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175597 -1.121866 -1.129593 2 6 0 -0.683747 -0.609938 -0.239305 3 6 0 -0.888434 0.833190 0.071617 4 6 0 -0.092974 1.641834 0.775695 5 1 0 -1.482702 -2.445142 0.704167 6 1 0 0.731810 -0.526706 -1.842690 7 6 0 -1.747461 -1.452806 0.355470 8 6 0 -2.255296 1.270600 -0.293804 9 1 0 0.844197 1.368383 1.231315 10 6 0 -3.269791 0.401736 -0.127112 11 6 0 -3.002816 -0.963808 0.348954 12 1 0 -2.383689 2.294418 -0.631603 13 1 0 -4.305209 0.665766 -0.325917 14 1 0 -3.856384 -1.543261 0.693693 15 8 0 2.182611 1.122921 -0.627455 16 8 0 2.402762 -0.776233 1.134169 17 16 0 2.453899 -0.182688 -0.148003 18 1 0 0.259138 -2.185332 -1.309512 19 1 0 -0.344555 2.677839 0.968572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339088 0.000000 3 C 2.529291 1.490365 0.000000 4 C 3.367535 2.539629 1.335061 0.000000 5 H 2.804227 2.212790 3.391273 4.317387 0.000000 6 H 1.082634 2.140461 2.852906 3.498395 3.882130 7 C 2.452159 1.481780 2.458512 3.534220 1.084627 8 C 3.511649 2.451359 1.480937 2.440754 3.924231 9 H 3.496034 2.900188 2.152519 1.077336 4.498368 10 C 3.898337 2.779154 2.428273 3.527758 3.462575 11 C 3.509044 2.418544 2.788679 3.929206 2.152039 12 H 4.297550 3.388066 2.205787 2.766538 5.005945 13 H 4.890721 3.840562 3.443896 4.461971 4.324971 14 H 4.445089 3.436161 3.852691 4.931005 2.539265 15 O 3.052756 3.371864 3.162904 2.723304 5.285717 16 O 3.194424 3.382398 3.814607 3.493457 4.250528 17 S 2.652591 3.167918 3.500204 3.266292 4.619710 18 H 1.081808 2.125145 3.512252 4.372559 2.675147 19 H 4.371569 3.519019 2.122042 1.083421 5.254543 6 7 8 9 10 6 H 0.000000 7 C 3.440400 0.000000 8 C 3.814729 2.845417 0.000000 9 H 3.612962 3.929746 3.455779 0.000000 10 C 4.451744 2.447387 1.346073 4.438990 0.000000 11 C 4.352217 1.347248 2.442233 4.584450 1.470587 12 H 4.373992 3.926932 1.085724 3.840215 2.149869 13 H 5.393899 3.390386 2.137522 5.425406 1.086888 14 H 5.340239 2.137787 3.384737 5.555373 2.191079 15 O 2.510555 4.800623 4.452882 2.303612 5.522603 16 O 3.422869 4.276502 5.284518 2.652911 5.929275 17 S 2.440472 4.417931 4.930500 2.626686 5.753488 18 H 1.805198 2.708357 4.392893 4.407606 4.532586 19 H 4.396687 4.405255 2.687907 1.787971 3.864994 11 12 13 14 15 11 C 0.000000 12 H 3.458446 0.000000 13 H 2.192531 2.537359 0.000000 14 H 1.087745 4.318915 2.474035 0.000000 15 O 5.674193 4.714183 6.510893 6.732267 0.000000 16 O 5.465530 5.954575 7.014848 6.321334 2.599725 17 S 5.534696 5.456390 6.814476 6.509938 1.417070 18 H 3.857846 5.245213 5.470785 4.621971 3.887092 19 H 4.551029 2.620237 4.627194 5.497835 3.369220 16 17 18 19 16 O 0.000000 17 S 1.413816 0.000000 18 H 3.542917 3.190089 0.000000 19 H 4.416535 4.154600 5.404123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0930655 0.6178563 0.5426988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8635485982 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000447 0.000093 -0.000039 Rot= 1.000000 -0.000041 -0.000024 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.678713254166E-02 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.08D-05 Max=4.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.22D-06 Max=4.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=8.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.46D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.73D-08 Max=4.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=6.59D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002173321 0.001728323 -0.001710974 2 6 -0.001610791 0.000561569 -0.000643892 3 6 -0.002017056 0.000360284 0.000076420 4 6 -0.001867621 -0.000051410 0.000313593 5 1 0.000013963 0.000076363 0.000119001 6 1 -0.000119164 0.000237777 0.000006400 7 6 -0.000741046 0.000289399 0.000614091 8 6 -0.002183429 -0.000379732 -0.000346231 9 1 -0.000109405 -0.000031666 -0.000105314 10 6 -0.001730178 -0.000903367 -0.000254520 11 6 -0.000959000 -0.000276374 0.001265721 12 1 -0.000211631 -0.000063016 -0.000098318 13 1 -0.000144860 -0.000158246 -0.000094645 14 1 -0.000030789 -0.000001439 0.000232550 15 8 0.006117736 -0.000798073 -0.001555472 16 8 0.001244365 -0.000352626 0.000536678 17 16 0.006889393 -0.000376635 0.001780438 18 1 -0.000194492 0.000180656 -0.000283647 19 1 -0.000172673 -0.000041789 0.000148122 ------------------------------------------------------------------- Cartesian Forces: Max 0.006889393 RMS 0.001498402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 34 Maximum DWI gradient std dev = 0.001542820 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22800 NET REACTION COORDINATE UP TO THIS POINT = 5.47162 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167877 -1.115428 -1.135603 2 6 0 -0.689689 -0.607835 -0.241619 3 6 0 -0.895904 0.834544 0.071806 4 6 0 -0.099756 1.641711 0.776485 5 1 0 -1.482162 -2.442212 0.709016 6 1 0 0.726985 -0.515815 -1.842493 7 6 0 -1.750236 -1.451810 0.357533 8 6 0 -2.263428 1.269256 -0.294912 9 1 0 0.839755 1.366925 1.226454 10 6 0 -3.276227 0.398464 -0.127826 11 6 0 -3.006375 -0.964886 0.353481 12 1 0 -2.393167 2.291882 -0.635571 13 1 0 -4.311910 0.659034 -0.329612 14 1 0 -3.858052 -1.543719 0.703675 15 8 0 2.199396 1.120740 -0.631565 16 8 0 2.406196 -0.777141 1.135676 17 16 0 2.463427 -0.183326 -0.145620 18 1 0 0.251233 -2.177764 -1.321538 19 1 0 -0.351944 2.676485 0.974521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338760 0.000000 3 C 2.528212 1.490375 0.000000 4 C 3.365935 2.538703 1.334894 0.000000 5 H 2.808132 2.212840 3.389228 4.312079 0.000000 6 H 1.082511 2.139680 2.849873 3.492487 3.886069 7 C 2.453929 1.481903 2.457425 3.531215 1.084574 8 C 3.507809 2.450095 1.481073 2.442967 3.923423 9 H 3.491820 2.897260 2.151547 1.077340 4.490942 10 C 3.894783 2.777726 2.428159 3.528939 3.462429 11 C 3.509403 2.418400 2.787718 3.927049 2.152237 12 H 4.291706 3.386059 2.205904 2.770624 5.004947 13 H 4.885369 3.838382 3.443985 4.464453 4.324806 14 H 4.446851 3.436274 3.850936 4.927175 2.540113 15 O 3.062935 3.389225 3.187087 2.745927 5.295815 16 O 3.206745 3.392655 3.825338 3.501379 4.251332 17 S 2.668038 3.183012 3.516879 3.278864 4.626082 18 H 1.081702 2.125144 3.511599 4.371874 2.682861 19 H 4.370519 3.518497 2.122153 1.083316 5.248709 6 7 8 9 10 6 H 0.000000 7 C 3.442793 0.000000 8 C 3.811044 2.844865 0.000000 9 H 3.602202 3.925346 3.457432 0.000000 10 C 4.449909 2.446985 1.346091 4.439966 0.000000 11 C 4.354531 1.347218 2.442084 4.581718 1.470781 12 H 4.367513 3.926175 1.085654 3.843757 2.150031 13 H 5.390690 3.389691 2.137721 5.427900 1.086854 14 H 5.344354 2.138025 3.384203 5.551084 2.191344 15 O 2.512500 4.816214 4.477967 2.315484 5.545979 16 O 3.428925 4.282127 5.295253 2.656877 5.938722 17 S 2.450542 4.429127 4.947266 2.631003 5.769092 18 H 1.805494 2.711488 4.388557 4.404934 4.528231 19 H 4.392088 4.402126 2.691751 1.788453 3.867296 11 12 13 14 15 11 C 0.000000 12 H 3.458437 0.000000 13 H 2.192750 2.537987 0.000000 14 H 1.087675 4.318716 2.475033 0.000000 15 O 5.693874 4.739538 6.534634 6.750917 0.000000 16 O 5.472020 5.965744 7.024429 6.325746 2.601510 17 S 5.547853 5.472953 6.829979 6.521738 1.416490 18 H 3.858597 5.238429 5.463846 4.624902 3.892497 19 H 4.548766 2.628100 4.631652 5.493293 3.392519 16 17 18 19 16 O 0.000000 17 S 1.413368 0.000000 18 H 3.555771 3.202244 0.000000 19 H 4.422763 4.166479 5.403651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0928115 0.6140864 0.5402546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.5793236247 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000442 0.000101 -0.000043 Rot= 1.000000 -0.000043 -0.000025 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.617761029463E-02 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.18D-05 Max=4.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=8.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.43D-07 Max=2.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.65D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=6.59D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001930972 0.001695238 -0.001491732 2 6 -0.001547712 0.000542199 -0.000595802 3 6 -0.001960301 0.000357546 0.000023057 4 6 -0.001731829 -0.000001575 0.000120077 5 1 0.000008977 0.000065235 0.000094039 6 1 -0.000110941 0.000231698 0.000013078 7 6 -0.000733753 0.000241429 0.000482897 8 6 -0.002141261 -0.000337086 -0.000242225 9 1 -0.000102450 -0.000026830 -0.000113235 10 6 -0.001694919 -0.000844116 -0.000125355 11 6 -0.000937921 -0.000293936 0.001141689 12 1 -0.000210197 -0.000055303 -0.000077644 13 1 -0.000143750 -0.000146395 -0.000068533 14 1 -0.000031466 -0.000008778 0.000207629 15 8 0.005787759 -0.000777300 -0.001351452 16 8 0.001190063 -0.000287926 0.000522786 17 16 0.006604995 -0.000498680 0.001595944 18 1 -0.000161088 0.000176480 -0.000251694 19 1 -0.000153234 -0.000031899 0.000116477 ------------------------------------------------------------------- Cartesian Forces: Max 0.006604995 RMS 0.001419437 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 34 Maximum DWI gradient std dev = 0.001500998 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22800 NET REACTION COORDINATE UP TO THIS POINT = 5.69962 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160620 -1.108771 -1.141136 2 6 0 -0.695731 -0.605680 -0.243893 3 6 0 -0.903589 0.835970 0.071808 4 6 0 -0.106433 1.641801 0.776591 5 1 0 -1.481814 -2.439581 0.712992 6 1 0 0.722272 -0.504636 -1.841979 7 6 0 -1.753140 -1.450937 0.359207 8 6 0 -2.271873 1.267998 -0.295673 9 1 0 0.835384 1.365677 1.220923 10 6 0 -3.282909 0.395225 -0.128085 11 6 0 -3.010066 -0.966097 0.357790 12 1 0 -2.403128 2.289535 -0.638806 13 1 0 -4.318918 0.652438 -0.332323 14 1 0 -3.859821 -1.544529 0.713083 15 8 0 2.216223 1.118487 -0.635349 16 8 0 2.409680 -0.777929 1.137231 17 16 0 2.473104 -0.184169 -0.143353 18 1 0 0.244320 -2.169946 -1.332816 19 1 0 -0.358938 2.675459 0.979413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338463 0.000000 3 C 2.527012 1.490378 0.000000 4 C 3.363724 2.537682 1.334743 0.000000 5 H 2.811839 2.212860 3.387432 4.307366 0.000000 6 H 1.082410 2.138883 2.846617 3.485807 3.889715 7 C 2.455725 1.481993 2.456477 3.528580 1.084527 8 C 3.504405 2.448994 1.481179 2.445119 3.922721 9 H 3.486764 2.894175 2.150600 1.077355 4.484127 10 C 3.891808 2.776457 2.428040 3.530212 3.462294 11 C 3.510040 2.418278 2.786840 3.925253 2.152412 12 H 4.286447 3.384292 2.206002 2.774477 5.004071 13 H 4.880809 3.836426 3.444050 4.466941 4.324630 14 H 4.448815 3.436380 3.849327 4.923886 2.540873 15 O 3.072784 3.406679 3.211404 2.768061 5.305973 16 O 3.218491 3.403050 3.836345 3.509412 4.252622 17 S 2.682917 3.198327 3.533983 3.291576 4.632666 18 H 1.081592 2.125177 3.510869 4.370588 2.690274 19 H 4.368874 3.517923 2.122289 1.083211 5.243612 6 7 8 9 10 6 H 0.000000 7 C 3.445050 0.000000 8 C 3.807649 2.844390 0.000000 9 H 3.590576 3.921266 3.458996 0.000000 10 C 4.448444 2.446622 1.346110 4.440939 0.000000 11 C 4.356864 1.347194 2.441950 4.579263 1.470957 12 H 4.361553 3.925512 1.085591 3.847086 2.150178 13 H 5.388086 3.389043 2.137908 5.430296 1.086824 14 H 5.348391 2.138245 3.383707 5.547265 2.191582 15 O 2.514433 4.831865 4.503414 2.326707 5.569639 16 O 3.434782 4.288045 5.306219 2.660912 5.948351 17 S 2.460375 4.440542 4.964554 2.635412 5.785121 18 H 1.805808 2.714731 4.384786 4.401315 4.524691 19 H 4.386601 4.399500 2.695573 1.788928 3.869836 11 12 13 14 15 11 C 0.000000 12 H 3.458427 0.000000 13 H 2.192945 2.538556 0.000000 14 H 1.087612 4.318519 2.475946 0.000000 15 O 5.713660 4.765477 6.558742 6.769655 0.000000 16 O 5.478738 5.977187 7.034171 6.330420 2.603048 17 S 5.561269 5.490203 6.845961 6.533759 1.415967 18 H 3.859848 5.232362 5.458020 4.628263 3.897263 19 H 4.547068 2.635581 4.636238 5.489573 3.415124 16 17 18 19 16 O 0.000000 17 S 1.412965 0.000000 18 H 3.567580 3.213349 0.000000 19 H 4.429000 4.178342 5.402618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0928109 0.6103087 0.5377531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2963496264 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000436 0.000110 -0.000048 Rot= 1.000000 -0.000044 -0.000025 -0.000037 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.560216192167E-02 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.49D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.27D-05 Max=5.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=7.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.40D-07 Max=2.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.56D-08 Max=4.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.94D-09 Max=6.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001711801 0.001648051 -0.001293044 2 6 -0.001483775 0.000526634 -0.000555096 3 6 -0.001902082 0.000356382 -0.000022583 4 6 -0.001611860 0.000056265 -0.000054320 5 1 0.000004599 0.000054974 0.000070615 6 1 -0.000101850 0.000223432 0.000019283 7 6 -0.000724876 0.000199168 0.000357686 8 6 -0.002099409 -0.000297879 -0.000139641 9 1 -0.000095380 -0.000019578 -0.000121861 10 6 -0.001661086 -0.000787905 -0.000004741 11 6 -0.000917111 -0.000312420 0.001022533 12 1 -0.000208639 -0.000048034 -0.000057738 13 1 -0.000142684 -0.000134998 -0.000044339 14 1 -0.000032013 -0.000016238 0.000184063 15 8 0.005480620 -0.000758811 -0.001174679 16 8 0.001141564 -0.000235370 0.000508703 17 16 0.006336049 -0.000602014 0.001438467 18 1 -0.000132442 0.000170867 -0.000222176 19 1 -0.000137823 -0.000022526 0.000088869 ------------------------------------------------------------------- Cartesian Forces: Max 0.006336049 RMS 0.001347882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 34 Maximum DWI gradient std dev = 0.001464645 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22800 NET REACTION COORDINATE UP TO THIS POINT = 5.92762 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153834 -1.101962 -1.146184 2 6 0 -0.701843 -0.603465 -0.246138 3 6 0 -0.911458 0.837474 0.071632 4 6 0 -0.113007 1.642153 0.776007 5 1 0 -1.481654 -2.437260 0.716045 6 1 0 0.717748 -0.493298 -1.841138 7 6 0 -1.756163 -1.450183 0.360462 8 6 0 -2.280614 1.266828 -0.296050 9 1 0 0.831131 1.364770 1.214653 10 6 0 -3.289828 0.392031 -0.127869 11 6 0 -3.013880 -0.967453 0.361850 12 1 0 -2.413561 2.287395 -0.641241 13 1 0 -4.326228 0.646013 -0.334016 14 1 0 -3.861684 -1.545726 0.721859 15 8 0 2.233057 1.116161 -0.638826 16 8 0 2.413214 -0.778614 1.138832 17 16 0 2.482910 -0.185207 -0.141189 18 1 0 0.238342 -2.161963 -1.343306 19 1 0 -0.365624 2.674793 0.983276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338195 0.000000 3 C 2.525734 1.490376 0.000000 4 C 3.360981 2.536594 1.334608 0.000000 5 H 2.815269 2.212850 3.385893 4.303302 0.000000 6 H 1.082328 2.138084 2.843230 3.478470 3.893012 7 C 2.457504 1.482055 2.455671 3.526356 1.084489 8 C 3.501490 2.448062 1.481257 2.447182 3.922110 9 H 3.480956 2.890998 2.149688 1.077381 4.478060 10 C 3.889446 2.775368 2.427934 3.531571 3.462163 11 C 3.510936 2.418192 2.786066 3.923855 2.152558 12 H 4.281848 3.382773 2.206076 2.778035 5.003303 13 H 4.877088 3.834721 3.444104 4.469415 4.324443 14 H 4.450943 3.436491 3.847891 4.921188 2.541537 15 O 3.082313 3.424172 3.235799 2.789701 5.316160 16 O 3.229652 3.413561 3.847609 3.517605 4.254392 17 S 2.697231 3.213815 3.551465 3.304433 4.639436 18 H 1.081481 2.125239 3.510087 4.368779 2.697239 19 H 4.366728 3.517311 2.122445 1.083107 5.239277 6 7 8 9 10 6 H 0.000000 7 C 3.447160 0.000000 8 C 3.804671 2.843977 0.000000 9 H 3.578147 3.917614 3.460460 0.000000 10 C 4.447445 2.446292 1.346131 4.441947 0.000000 11 C 4.359246 1.347175 2.441828 4.577188 1.471111 12 H 4.356271 3.924929 1.085536 3.850144 2.150303 13 H 5.386199 3.388446 2.138080 5.432618 1.086797 14 H 5.352360 2.138446 3.383250 5.544037 2.191794 15 O 2.516361 4.847533 4.529175 2.337218 5.593541 16 O 3.440382 4.294248 5.317400 2.665113 5.958156 17 S 2.469929 4.452142 4.982324 2.639907 5.801542 18 H 1.806131 2.717997 4.381609 4.396862 4.521964 19 H 4.380389 4.397377 2.699301 1.789391 3.872546 11 12 13 14 15 11 C 0.000000 12 H 3.458411 0.000000 13 H 2.193116 2.539058 0.000000 14 H 1.087556 4.318324 2.476771 0.000000 15 O 5.733511 4.791956 6.583172 6.788444 0.000000 16 O 5.485682 5.988891 7.044069 6.335351 2.604361 17 S 5.574914 5.508107 6.862395 6.545971 1.415496 18 H 3.861523 5.227071 5.453320 4.631940 3.901445 19 H 4.545919 2.642570 4.640860 5.486671 3.437105 16 17 18 19 16 O 0.000000 17 S 1.412601 0.000000 18 H 3.578369 3.223467 0.000000 19 H 4.435330 4.190247 5.401108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0930319 0.6065323 0.5351982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.0146146335 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000431 0.000117 -0.000052 Rot= 1.000000 -0.000045 -0.000026 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.505720609709E-02 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.34D-05 Max=5.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=7.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.37D-07 Max=2.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.49D-08 Max=4.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.74D-09 Max=6.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001514296 0.001591514 -0.001113990 2 6 -0.001420337 0.000514193 -0.000520758 3 6 -0.001843529 0.000356402 -0.000061585 4 6 -0.001504944 0.000118609 -0.000212003 5 1 0.000000796 0.000045616 0.000048855 6 1 -0.000092312 0.000213762 0.000024935 7 6 -0.000714643 0.000161990 0.000239692 8 6 -0.002058147 -0.000261855 -0.000039583 9 1 -0.000088360 -0.000010748 -0.000130876 10 6 -0.001628465 -0.000735290 0.000106616 11 6 -0.000896534 -0.000331313 0.000909406 12 1 -0.000206982 -0.000041220 -0.000038664 13 1 -0.000141585 -0.000124208 -0.000022149 14 1 -0.000032409 -0.000023623 0.000162009 15 8 0.005194680 -0.000742476 -0.001021946 16 8 0.001098443 -0.000193894 0.000494688 17 16 0.006082067 -0.000688067 0.001305814 18 1 -0.000107930 0.000164298 -0.000195108 19 1 -0.000125513 -0.000013693 0.000064645 ------------------------------------------------------------------- Cartesian Forces: Max 0.006082067 RMS 0.001283147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 34 Maximum DWI gradient std dev = 0.001434762 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22799 NET REACTION COORDINATE UP TO THIS POINT = 6.15561 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147521 -1.095062 -1.150746 2 6 0 -0.707998 -0.601187 -0.248361 3 6 0 -0.919484 0.839057 0.071285 4 6 0 -0.119477 1.642809 0.774728 5 1 0 -1.481672 -2.435256 0.718146 6 1 0 0.713478 -0.481913 -1.839968 7 6 0 -1.759294 -1.449546 0.361278 8 6 0 -2.289633 1.265751 -0.296013 9 1 0 0.827036 1.364310 1.207592 10 6 0 -3.296971 0.388890 -0.127169 11 6 0 -3.017809 -0.968962 0.365638 12 1 0 -2.424446 2.285475 -0.642819 13 1 0 -4.333826 0.639786 -0.334673 14 1 0 -3.863632 -1.547340 0.729961 15 8 0 2.249857 1.113762 -0.642014 16 8 0 2.416798 -0.779215 1.140472 17 16 0 2.492820 -0.186427 -0.139113 18 1 0 0.233240 -2.153888 -1.352981 19 1 0 -0.372070 2.674509 0.986136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337955 0.000000 3 C 2.524415 1.490370 0.000000 4 C 3.357778 2.535466 1.334489 0.000000 5 H 2.818359 2.212807 3.384614 4.299930 0.000000 6 H 1.082260 2.137296 2.839791 3.470575 3.895919 7 C 2.459231 1.482091 2.455011 3.524571 1.084460 8 C 3.499103 2.447304 1.481312 2.449130 3.921578 9 H 3.474479 2.887786 2.148818 1.077414 4.472851 10 C 3.887717 2.774476 2.427854 3.533015 3.462033 11 C 3.512069 2.418155 2.785416 3.922885 2.152672 12 H 4.277970 3.381510 2.206123 2.781248 5.002634 13 H 4.874233 3.833288 3.444161 4.471864 4.324245 14 H 4.453196 3.436618 3.846655 4.919121 2.542099 15 O 3.091525 3.441645 3.260212 2.810835 5.326338 16 O 3.240225 3.424164 3.859111 3.525998 4.256630 17 S 2.710987 3.229427 3.569273 3.317425 4.646366 18 H 1.081370 2.125323 3.509277 4.366516 2.703638 19 H 4.364161 3.516677 2.122616 1.083006 5.235717 6 7 8 9 10 6 H 0.000000 7 C 3.449116 0.000000 8 C 3.802211 2.843612 0.000000 9 H 3.564976 3.914478 3.461816 0.000000 10 C 4.446985 2.445992 1.346151 4.443024 0.000000 11 C 4.361699 1.347160 2.441713 4.575573 1.471242 12 H 4.351801 3.924413 1.085489 3.852882 2.150402 13 H 5.385110 3.387901 2.138236 5.434889 1.086773 14 H 5.356268 2.138628 3.382835 5.541499 2.191977 15 O 2.518280 4.863171 4.555194 2.346963 5.617633 16 O 3.445679 4.300724 5.328777 2.669559 5.968127 17 S 2.479169 4.463893 5.000530 2.644473 5.818317 18 H 1.806457 2.721208 4.379042 4.391679 4.520036 19 H 4.373589 4.395756 2.702879 1.789838 3.875377 11 12 13 14 15 11 C 0.000000 12 H 3.458384 0.000000 13 H 2.193264 2.539484 0.000000 14 H 1.087506 4.318131 2.477509 0.000000 15 O 5.753382 4.818923 6.607874 6.807241 0.000000 16 O 5.492842 6.000841 7.054115 6.340531 2.605472 17 S 5.588754 5.526620 6.879243 6.558343 1.415073 18 H 3.863550 5.222602 5.449740 4.635829 3.905093 19 H 4.545308 2.648979 4.645444 5.484582 3.458512 16 17 18 19 16 O 0.000000 17 S 1.412273 0.000000 18 H 3.588169 3.232658 0.000000 19 H 4.441825 4.202230 5.399193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0934446 0.6027668 0.5325950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.7342325908 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000425 0.000125 -0.000056 Rot= 1.000000 -0.000046 -0.000027 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.453940813350E-02 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.40D-05 Max=5.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=7.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.34D-07 Max=2.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.41D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.55D-09 Max=6.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001337009 0.001529752 -0.000953567 2 6 -0.001358506 0.000504228 -0.000491801 3 6 -0.001785583 0.000357275 -0.000094943 4 6 -0.001408871 0.000182535 -0.000354995 5 1 -0.000002475 0.000037175 0.000028843 6 1 -0.000082691 0.000203368 0.000029999 7 6 -0.000703272 0.000129308 0.000129891 8 6 -0.002017625 -0.000228840 0.000056803 9 1 -0.000081529 -0.000001038 -0.000140032 10 6 -0.001596829 -0.000686661 0.000208400 11 6 -0.000876170 -0.000350142 0.000803184 12 1 -0.000205233 -0.000034895 -0.000020516 13 1 -0.000140391 -0.000114138 -0.000001972 14 1 -0.000032641 -0.000030763 0.000141560 15 8 0.004928479 -0.000728093 -0.000890211 16 8 0.001060255 -0.000162339 0.000480976 17 16 0.005842609 -0.000758515 0.001195597 18 1 -0.000086976 0.000157202 -0.000170481 19 1 -0.000115542 -0.000005418 0.000043263 ------------------------------------------------------------------- Cartesian Forces: Max 0.005842609 RMS 0.001224677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 34 Maximum DWI gradient std dev = 0.001412888 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22799 NET REACTION COORDINATE UP TO THIS POINT = 6.38360 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141680 -1.088117 -1.154826 2 6 0 -0.714173 -0.598842 -0.250568 3 6 0 -0.927637 0.840721 0.070775 4 6 0 -0.125838 1.643798 0.772756 5 1 0 -1.481859 -2.433570 0.719282 6 1 0 0.709510 -0.470572 -1.838472 7 6 0 -1.762519 -1.449022 0.361645 8 6 0 -2.298906 1.264769 -0.295536 9 1 0 0.823132 1.364378 1.199700 10 6 0 -3.304319 0.385810 -0.125984 11 6 0 -3.021839 -0.970628 0.369135 12 1 0 -2.435759 2.283788 -0.643496 13 1 0 -4.341697 0.633778 -0.334294 14 1 0 -3.865655 -1.549389 0.737357 15 8 0 2.266582 1.111291 -0.644930 16 8 0 2.420431 -0.779752 1.142146 17 16 0 2.502808 -0.187815 -0.137113 18 1 0 0.228957 -2.145783 -1.361831 19 1 0 -0.378323 2.674624 0.988018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337742 0.000000 3 C 2.523084 1.490360 0.000000 4 C 3.354176 2.534317 1.334387 0.000000 5 H 2.821064 2.212731 3.383594 4.297275 0.000000 6 H 1.082204 2.136531 2.836365 3.462207 3.898405 7 C 2.460875 1.482106 2.454497 3.523247 1.084440 8 C 3.497272 2.446722 1.481344 2.450946 3.921114 9 H 3.467406 2.884583 2.147995 1.077451 4.468579 10 C 3.886629 2.773792 2.427813 3.534545 3.461898 11 C 3.513419 2.418177 2.784904 3.922366 2.152752 12 H 4.274856 3.380505 2.206141 2.784078 5.002055 13 H 4.872254 3.832140 3.444229 4.474278 4.324040 14 H 4.455543 3.436769 3.845636 4.917716 2.542556 15 O 3.100419 3.459042 3.284581 2.831443 5.336471 16 O 3.250212 3.434840 3.870831 3.534618 4.259319 17 S 2.724190 3.245117 3.587347 3.330533 4.653429 18 H 1.081261 2.125423 3.508458 4.363859 2.709381 19 H 4.361239 3.516031 2.122800 1.082908 5.232939 6 7 8 9 10 6 H 0.000000 7 C 3.450913 0.000000 8 C 3.800346 2.843283 0.000000 9 H 3.551119 3.911924 3.463059 0.000000 10 C 4.447115 2.445718 1.346169 4.444197 0.000000 11 C 4.364235 1.347147 2.441602 4.574483 1.471347 12 H 4.348240 3.923956 1.085452 3.855264 2.150473 13 H 5.384870 3.387410 2.138374 5.437129 1.086754 14 H 5.360119 2.138789 3.382463 5.539723 2.192134 15 O 2.520179 4.878734 4.581409 2.355899 5.641858 16 O 3.450642 4.307456 5.340332 2.674317 5.978248 17 S 2.488070 4.475759 5.019120 2.649091 5.835400 18 H 1.806778 2.724302 4.377093 4.385854 4.518885 19 H 4.366312 4.394632 2.706259 1.790265 3.878288 11 12 13 14 15 11 C 0.000000 12 H 3.458343 0.000000 13 H 2.193389 2.539831 0.000000 14 H 1.087464 4.317940 2.478158 0.000000 15 O 5.773223 4.846314 6.632787 6.825999 0.000000 16 O 5.500208 6.013017 7.064299 6.345950 2.606406 17 S 5.602750 5.545692 6.896459 6.570838 1.414694 18 H 3.865865 5.218987 5.447262 4.639841 3.908246 19 H 4.545223 2.654737 4.649935 5.483302 3.479376 16 17 18 19 16 O 0.000000 17 S 1.411977 0.000000 18 H 3.597013 3.240983 0.000000 19 H 4.448538 4.214309 5.396935 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0940223 0.5990218 0.5299502 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4554314482 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000419 0.000131 -0.000061 Rot= 1.000000 -0.000046 -0.000027 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.404568076408E-02 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.45D-05 Max=5.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=7.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.32D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.35D-08 Max=4.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=6.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001178553 0.001466161 -0.000810696 2 6 -0.001299105 0.000496152 -0.000467347 3 6 -0.001728971 0.000358736 -0.000123505 4 6 -0.001321922 0.000245738 -0.000484994 5 1 -0.000005259 0.000029644 0.000010607 6 1 -0.000073287 0.000192801 0.000034474 7 6 -0.000690973 0.000100589 0.000028941 8 6 -0.001977928 -0.000198735 0.000148459 9 1 -0.000075008 0.000008996 -0.000149145 10 6 -0.001565973 -0.000642243 0.000300608 11 6 -0.000856004 -0.000368469 0.000704507 12 1 -0.000203392 -0.000029097 -0.000003399 13 1 -0.000139054 -0.000104866 0.000016237 14 1 -0.000032699 -0.000037523 0.000122755 15 8 0.004680706 -0.000715464 -0.000776602 16 8 0.001026553 -0.000139508 0.000467771 17 16 0.005617245 -0.000815129 0.001105299 18 1 -0.000069065 0.000149940 -0.000148259 19 1 -0.000107312 0.000002275 0.000024289 ------------------------------------------------------------------- Cartesian Forces: Max 0.005617245 RMS 0.001171943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 34 Maximum DWI gradient std dev = 0.001401997 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22800 NET REACTION COORDINATE UP TO THIS POINT = 6.61160 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136303 -1.081169 -1.158437 2 6 0 -0.720344 -0.596430 -0.252766 3 6 0 -0.935888 0.842466 0.070111 4 6 0 -0.132082 1.645137 0.770095 5 1 0 -1.482200 -2.432197 0.719460 6 1 0 0.705878 -0.459346 -1.836659 7 6 0 -1.765824 -1.448606 0.361560 8 6 0 -2.308406 1.263883 -0.294607 9 1 0 0.819447 1.365030 1.190955 10 6 0 -3.311851 0.382795 -0.124321 11 6 0 -3.025958 -0.972455 0.372329 12 1 0 -2.447470 2.282341 -0.643246 13 1 0 -4.349816 0.628001 -0.332897 14 1 0 -3.867742 -1.551880 0.744033 15 8 0 2.283189 1.108749 -0.647593 16 8 0 2.424113 -0.780244 1.143851 17 16 0 2.512847 -0.189357 -0.135171 18 1 0 0.225436 -2.137697 -1.369862 19 1 0 -0.384416 2.675146 0.988944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337556 0.000000 3 C 2.521765 1.490346 0.000000 4 C 3.350226 2.533164 1.334302 0.000000 5 H 2.823354 2.212620 3.382829 4.295351 0.000000 6 H 1.082157 2.135795 2.832999 3.453432 3.900458 7 C 2.462415 1.482102 2.454129 3.522394 1.084429 8 C 3.496008 2.446315 1.481357 2.452618 3.920708 9 H 3.459800 2.881425 2.147222 1.077492 4.465291 10 C 3.886174 2.773317 2.427818 3.536159 3.461758 11 C 3.514962 2.418262 2.784541 3.922311 2.152797 12 H 4.272529 3.379758 2.206128 2.786501 5.001558 13 H 4.871143 3.831281 3.444316 4.476655 4.323827 14 H 4.457952 3.436948 3.844845 4.916987 2.542906 15 O 3.108991 3.476311 3.308846 2.851506 5.346521 16 O 3.259626 3.445567 3.882745 3.543486 4.262433 17 S 2.736854 3.260838 3.605631 3.343729 4.660594 18 H 1.081155 2.125537 3.507644 4.360856 2.714409 19 H 4.358016 3.515381 2.122991 1.082814 5.230938 6 7 8 9 10 6 H 0.000000 7 C 3.452551 0.000000 8 C 3.799125 2.842982 0.000000 9 H 3.536621 3.909996 3.464187 0.000000 10 C 4.447859 2.445467 1.346185 4.445487 0.000000 11 C 4.366865 1.347135 2.441494 4.573961 1.471427 12 H 4.345652 3.923550 1.085424 3.857266 2.150514 13 H 5.385505 3.386972 2.138496 5.439358 1.086739 14 H 5.363917 2.138928 3.382133 5.538759 2.192264 15 O 2.522045 4.894176 4.607756 2.363996 5.666153 16 O 3.455249 4.314424 5.352042 2.679435 5.988505 17 S 2.496617 4.487703 5.038036 2.653739 5.852742 18 H 1.807093 2.727230 4.375760 4.379467 4.518479 19 H 4.358649 4.394000 2.709411 1.790670 3.881251 11 12 13 14 15 11 C 0.000000 12 H 3.458285 0.000000 13 H 2.193491 2.540094 0.000000 14 H 1.087428 4.317750 2.478720 0.000000 15 O 5.792986 4.874061 6.657845 6.844672 0.000000 16 O 5.507763 6.025402 7.074606 6.351592 2.607187 17 S 5.616864 5.565266 6.913994 6.583418 1.414354 18 H 3.868408 5.216237 5.445852 4.643903 3.910938 19 H 4.545652 2.659800 4.654296 5.482819 3.499710 16 17 18 19 16 O 0.000000 17 S 1.411708 0.000000 18 H 3.604943 3.248499 0.000000 19 H 4.455508 4.226481 5.394381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0947406 0.5953068 0.5272715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1785263362 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000413 0.000138 -0.000065 Rot= 1.000000 -0.000046 -0.000028 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.357319163089E-02 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.72D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.49D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=3.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=7.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.29D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.28D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=6.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001037550 0.001403388 -0.000684255 2 6 -0.001242710 0.000489479 -0.000446632 3 6 -0.001674235 0.000360576 -0.000147998 4 6 -0.001242804 0.000306500 -0.000603409 5 1 -0.000007603 0.000022999 -0.000005866 6 1 -0.000064327 0.000182483 0.000038382 7 6 -0.000677920 0.000075382 -0.000062822 8 6 -0.001939087 -0.000171468 0.000234515 9 1 -0.000068889 0.000018937 -0.000158074 10 6 -0.001535726 -0.000602132 0.000383489 11 6 -0.000836025 -0.000385912 0.000613767 12 1 -0.000201458 -0.000023860 0.000012595 13 1 -0.000137542 -0.000096437 0.000032558 14 1 -0.000032582 -0.000043793 0.000105596 15 8 0.004450146 -0.000704354 -0.000678485 16 8 0.000996894 -0.000124211 0.000455230 17 16 0.005405541 -0.000859752 0.001032409 18 1 -0.000053753 0.000142799 -0.000128371 19 1 -0.000100369 0.000009375 0.000007369 ------------------------------------------------------------------- Cartesian Forces: Max 0.005405541 RMS 0.001124430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 34 Maximum DWI gradient std dev = 0.001404659 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22800 NET REACTION COORDINATE UP TO THIS POINT = 6.83960 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131377 -1.074247 -1.161599 2 6 0 -0.726493 -0.593952 -0.254957 3 6 0 -0.944211 0.844289 0.069302 4 6 0 -0.138198 1.646835 0.766757 5 1 0 -1.482682 -2.431130 0.718701 6 1 0 0.702600 -0.448285 -1.834544 7 6 0 -1.769194 -1.448294 0.361031 8 6 0 -2.318105 1.263091 -0.293222 9 1 0 0.816001 1.366297 1.181345 10 6 0 -3.319543 0.379846 -0.122193 11 6 0 -3.030149 -0.974441 0.375217 12 1 0 -2.459546 2.281133 -0.642062 13 1 0 -4.358156 0.622460 -0.330511 14 1 0 -3.869881 -1.554813 0.749989 15 8 0 2.299637 1.106140 -0.650018 16 8 0 2.427840 -0.780712 1.145581 17 16 0 2.522911 -0.191034 -0.133274 18 1 0 0.222619 -2.129667 -1.377094 19 1 0 -0.390366 2.676077 0.988943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337394 0.000000 3 C 2.520473 1.490330 0.000000 4 C 3.345970 2.532019 1.334234 0.000000 5 H 2.825216 2.212476 3.382312 4.294152 0.000000 6 H 1.082118 2.135093 2.829728 3.444305 3.902076 7 C 2.463835 1.482081 2.453903 3.522014 1.084427 8 C 3.495309 2.446079 1.481352 2.454140 3.920355 9 H 3.451717 2.878338 2.146503 1.077535 4.463007 10 C 3.886335 2.773052 2.427876 3.537859 3.461609 11 C 3.516676 2.418413 2.784331 3.922725 2.152806 12 H 4.270992 3.379266 2.206083 2.788504 5.001136 13 H 4.870876 3.830711 3.444428 4.478994 4.323610 14 H 4.460401 3.437158 3.844290 4.916939 2.543153 15 O 3.117235 3.493402 3.332948 2.871001 5.356455 16 O 3.268483 3.456328 3.894834 3.552611 4.265945 17 S 2.748991 3.276549 3.624067 3.356981 4.667833 18 H 1.081053 2.125659 3.506846 4.357551 2.718693 19 H 4.354535 3.514735 2.123189 1.082725 5.229698 6 7 8 9 10 6 H 0.000000 7 C 3.454032 0.000000 8 C 3.798571 2.842703 0.000000 9 H 3.521527 3.908717 3.465200 0.000000 10 C 4.449222 2.445236 1.346199 4.446911 0.000000 11 C 4.369589 1.347125 2.441387 4.574032 1.471481 12 H 4.344065 3.923189 1.085405 3.858878 2.150524 13 H 5.387009 3.386588 2.138600 5.441590 1.086727 14 H 5.367662 2.139046 3.381846 5.538631 2.192368 15 O 2.523860 4.909454 4.634164 2.371234 5.690456 16 O 3.459496 4.321606 5.363886 2.684950 5.998880 17 S 2.504801 4.499689 5.057222 2.658392 5.870289 18 H 1.807398 2.729958 4.375027 4.372582 4.518777 19 H 4.350665 4.393845 2.712315 1.791051 3.884248 11 12 13 14 15 11 C 0.000000 12 H 3.458209 0.000000 13 H 2.193570 2.540272 0.000000 14 H 1.087398 4.317561 2.479196 0.000000 15 O 5.812620 4.902091 6.682982 6.863210 0.000000 16 O 5.515491 6.037972 7.085018 6.357438 2.607839 17 S 5.631053 5.585280 6.931793 6.596046 1.414050 18 H 3.871130 5.214349 5.445461 4.647956 3.913194 19 H 4.546581 2.664144 4.658504 5.483115 3.519519 16 17 18 19 16 O 0.000000 17 S 1.411463 0.000000 18 H 3.612003 3.255261 0.000000 19 H 4.462758 4.238735 5.391573 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0955777 0.5916304 0.5245673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.9038882625 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000406 0.000144 -0.000070 Rot= 1.000000 -0.000046 -0.000029 -0.000043 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.311938026465E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.72D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.53D-05 Max=5.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=3.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=7.44D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.27D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.22D-08 Max=4.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.15D-09 Max=6.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000912638 0.001343360 -0.000573058 2 6 -0.001189671 0.000483819 -0.000429048 3 6 -0.001621750 0.000362643 -0.000169043 4 6 -0.001170569 0.000363649 -0.000711416 5 1 -0.000009551 0.000017202 -0.000020627 6 1 -0.000055971 0.000172707 0.000041756 7 6 -0.000664268 0.000053305 -0.000145380 8 6 -0.001901099 -0.000146990 0.000314357 9 1 -0.000063238 0.000028485 -0.000166721 10 6 -0.001505958 -0.000566284 0.000457470 11 6 -0.000816221 -0.000402165 0.000531144 12 1 -0.000199425 -0.000019209 0.000027397 13 1 -0.000135841 -0.000088862 0.000047101 14 1 -0.000032288 -0.000049504 0.000090060 15 8 0.004235640 -0.000694510 -0.000593475 16 8 0.000970857 -0.000115319 0.000443493 17 16 0.005207025 -0.000894200 0.000974479 18 1 -0.000040658 0.000135995 -0.000110710 19 1 -0.000094377 0.000015878 -0.000007779 ------------------------------------------------------------------- Cartesian Forces: Max 0.005207025 RMS 0.001081639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 34 Maximum DWI gradient std dev = 0.001424027 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22800 NET REACTION COORDINATE UP TO THIS POINT = 7.06760 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126884 -1.067370 -1.164335 2 6 0 -0.732606 -0.591411 -0.257145 3 6 0 -0.952581 0.846186 0.068357 4 6 0 -0.144180 1.648892 0.762756 5 1 0 -1.483289 -2.430353 0.717041 6 1 0 0.699681 -0.437418 -1.832146 7 6 0 -1.772615 -1.448079 0.360074 8 6 0 -2.327972 1.262391 -0.291383 9 1 0 0.812804 1.368190 1.170874 10 6 0 -3.327370 0.376962 -0.119619 11 6 0 -3.034398 -0.976583 0.377803 12 1 0 -2.471947 2.280162 -0.639952 13 1 0 -4.366689 0.617156 -0.327180 14 1 0 -3.872058 -1.558176 0.755239 15 8 0 2.315889 1.103467 -0.652221 16 8 0 2.431611 -0.781174 1.147333 17 16 0 2.532973 -0.192833 -0.131408 18 1 0 0.220453 -2.121717 -1.383562 19 1 0 -0.396183 2.677411 0.988043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337256 0.000000 3 C 2.519219 1.490310 0.000000 4 C 3.341442 2.530889 1.334181 0.000000 5 H 2.826651 2.212300 3.382033 4.293663 0.000000 6 H 1.082085 2.134429 2.826573 3.434866 3.903269 7 C 2.465128 1.482046 2.453815 3.522100 1.084434 8 C 3.495161 2.446007 1.481331 2.455512 3.920047 9 H 3.443202 2.875338 2.145837 1.077577 4.461719 10 C 3.887080 2.772987 2.427988 3.539645 3.461453 11 C 3.518541 2.418629 2.784278 3.923604 2.152782 12 H 4.270230 3.379020 2.206006 2.790088 5.000783 13 H 4.871412 3.830418 3.444567 4.481297 4.323391 14 H 4.462868 3.437399 3.843971 4.917562 2.543299 15 O 3.125146 3.510273 3.356832 2.889912 5.366239 16 O 3.276810 3.467107 3.907076 3.561997 4.269822 17 S 2.760619 3.292215 3.642602 3.370256 4.675117 18 H 1.080955 2.125787 3.506069 4.353978 2.722228 19 H 4.350829 3.514096 2.123391 1.082641 5.229196 6 7 8 9 10 6 H 0.000000 7 C 3.455360 0.000000 8 C 3.798682 2.842440 0.000000 9 H 3.505873 3.908090 3.466102 0.000000 10 C 4.451191 2.445024 1.346211 4.448477 0.000000 11 C 4.372404 1.347115 2.441281 4.574701 1.471511 12 H 4.343477 3.922868 1.085397 3.860100 2.150503 13 H 5.389356 3.386257 2.138686 5.443838 1.086720 14 H 5.371355 2.139144 3.381600 5.539342 2.192446 15 O 2.525604 4.924530 4.660569 2.377608 5.714704 16 O 3.463386 4.328978 5.375843 2.690884 6.009351 17 S 2.512626 4.511683 5.076618 2.663027 5.887989 18 H 1.807692 2.732466 4.374873 4.365258 4.519733 19 H 4.342412 4.394153 2.714962 1.791407 3.887266 11 12 13 14 15 11 C 0.000000 12 H 3.458115 0.000000 13 H 2.193628 2.540367 0.000000 14 H 1.087374 4.317373 2.479589 0.000000 15 O 5.832078 4.930328 6.708130 6.881568 0.000000 16 O 5.523370 6.050706 7.095519 6.363466 2.608383 17 S 5.645279 5.605670 6.949802 6.608685 1.413777 18 H 3.873989 5.213301 5.446030 4.651955 3.915038 19 H 4.547993 2.667765 4.662551 5.484168 3.538800 16 17 18 19 16 O 0.000000 17 S 1.411240 0.000000 18 H 3.618245 3.261323 0.000000 19 H 4.470303 4.251050 5.388541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0965141 0.5880006 0.5218460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6319023445 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000398 0.000149 -0.000075 Rot= 1.000000 -0.000045 -0.000029 -0.000043 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.268195882484E-02 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.61D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.72D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.56D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=3.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=7.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.25D-07 Max=2.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.16D-08 Max=4.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.10D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000802451 0.001287335 -0.000475893 2 6 -0.001140138 0.000478891 -0.000414097 3 6 -0.001571737 0.000364834 -0.000187169 4 6 -0.001104520 0.000416460 -0.000810019 5 1 -0.000011140 0.000012202 -0.000033757 6 1 -0.000048315 0.000163659 0.000044640 7 6 -0.000650145 0.000034043 -0.000218975 8 6 -0.001863961 -0.000125220 0.000387617 9 1 -0.000058101 0.000037448 -0.000175018 10 6 -0.001476571 -0.000534561 0.000523124 11 6 -0.000796566 -0.000416997 0.000456613 12 1 -0.000197294 -0.000015152 0.000040976 13 1 -0.000133950 -0.000082131 0.000059991 14 1 -0.000031825 -0.000054610 0.000076093 15 8 0.004036078 -0.000685764 -0.000519421 16 8 0.000948047 -0.000111768 0.000432615 17 16 0.005021144 -0.000920132 0.000929217 18 1 -0.000029457 0.000129673 -0.000095154 19 1 -0.000089098 0.000021792 -0.000021383 ------------------------------------------------------------------- Cartesian Forces: Max 0.005021144 RMS 0.001043088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 34 Maximum DWI gradient std dev = 0.001463814 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22800 NET REACTION COORDINATE UP TO THIS POINT = 7.29560 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122800 -1.060551 -1.166675 2 6 0 -0.738668 -0.588809 -0.259331 3 6 0 -0.960976 0.848153 0.067283 4 6 0 -0.150019 1.651300 0.758113 5 1 0 -1.484002 -2.429850 0.714529 6 1 0 0.697117 -0.426760 -1.829485 7 6 0 -1.776073 -1.447955 0.358708 8 6 0 -2.337978 1.261779 -0.289104 9 1 0 0.809864 1.370704 1.159555 10 6 0 -3.335305 0.374142 -0.116624 11 6 0 -3.038688 -0.978873 0.380094 12 1 0 -2.484635 2.279417 -0.636941 13 1 0 -4.375384 0.612081 -0.322954 14 1 0 -3.874260 -1.561951 0.759808 15 8 0 2.331911 1.100735 -0.654217 16 8 0 2.435422 -0.781647 1.149102 17 16 0 2.543011 -0.194736 -0.129560 18 1 0 0.218882 -2.113861 -1.389310 19 1 0 -0.401872 2.679138 0.986277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337139 0.000000 3 C 2.518009 1.490287 0.000000 4 C 3.336671 2.529780 1.334144 0.000000 5 H 2.827671 2.212094 3.381980 4.293856 0.000000 6 H 1.082057 2.133804 2.823544 3.425147 3.904056 7 C 2.466291 1.481996 2.453859 3.522635 1.084450 8 C 3.495537 2.446090 1.481295 2.456737 3.919780 9 H 3.434298 2.872434 2.145225 1.077620 4.461399 10 C 3.888372 2.773114 2.428157 3.541517 3.461287 11 C 3.520536 2.418906 2.784379 3.924935 2.152726 12 H 4.270213 3.379010 2.205898 2.791261 5.000493 13 H 4.872702 3.830390 3.444735 4.483569 4.323171 14 H 4.465336 3.437672 3.843881 4.918837 2.543351 15 O 3.132721 3.526889 3.380453 2.908226 5.375843 16 O 3.284636 3.477890 3.919451 3.571640 4.274028 17 S 2.771762 3.307802 3.661187 3.383523 4.682420 18 H 1.080861 2.125920 3.505318 4.350167 2.725032 19 H 4.346925 3.513467 2.123594 1.082562 5.229399 6 7 8 9 10 6 H 0.000000 7 C 3.456543 0.000000 8 C 3.799439 2.842192 0.000000 9 H 3.489691 3.908102 3.466899 0.000000 10 C 4.453735 2.444828 1.346220 4.450190 0.000000 11 C 4.375306 1.347105 2.441176 4.575962 1.471516 12 H 4.343857 3.922586 1.085397 3.860942 2.150452 13 H 5.392503 3.385976 2.138755 5.446112 1.086716 14 H 5.374996 2.139221 3.381394 5.540874 2.192501 15 O 2.527261 4.939369 4.686909 2.383124 5.738840 16 O 3.466934 4.336517 5.387892 2.697252 6.019900 17 S 2.520100 4.523654 5.096170 2.667625 5.905793 18 H 1.807975 2.734747 4.375263 4.357541 4.521297 19 H 4.333923 4.394902 2.717354 1.791738 3.890299 11 12 13 14 15 11 C 0.000000 12 H 3.458004 0.000000 13 H 2.193666 2.540379 0.000000 14 H 1.087356 4.317184 2.479902 0.000000 15 O 5.851317 4.958700 6.733226 6.899705 0.000000 16 O 5.531379 6.063582 7.106090 6.369656 2.608838 17 S 5.659504 5.626375 6.967966 6.621301 1.413532 18 H 3.876951 5.213056 5.447491 4.655870 3.916488 19 H 4.549868 2.670677 4.666434 5.485946 3.557548 16 17 18 19 16 O 0.000000 17 S 1.411034 0.000000 18 H 3.623724 3.266740 0.000000 19 H 4.478145 4.263400 5.385312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0975322 0.5844239 0.5191162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3629376993 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000390 0.000154 -0.000080 Rot= 1.000000 -0.000045 -0.000030 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.225891351454E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.72D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=3.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.23D-07 Max=2.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.10D-08 Max=4.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.06D-09 Max=6.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000705637 0.001236039 -0.000391537 2 6 -0.001094118 0.000474498 -0.000401398 3 6 -0.001524302 0.000367068 -0.000202846 4 6 -0.001044139 0.000464584 -0.000900086 5 1 -0.000012409 0.000007938 -0.000045362 6 1 -0.000041405 0.000155432 0.000047075 7 6 -0.000635644 0.000017330 -0.000284046 8 6 -0.001827653 -0.000106056 0.000454192 9 1 -0.000053496 0.000045713 -0.000182921 10 6 -0.001447508 -0.000506735 0.000581106 11 6 -0.000777034 -0.000430253 0.000389970 12 1 -0.000195067 -0.000011676 0.000053326 13 1 -0.000131882 -0.000076209 0.000071368 14 1 -0.000031199 -0.000059101 0.000063624 15 8 0.003850354 -0.000677888 -0.000454470 16 8 0.000928101 -0.000112611 0.000422645 17 16 0.004847293 -0.000939123 0.000894540 18 1 -0.000019881 0.000123914 -0.000081550 19 1 -0.000084375 0.000027134 -0.000033629 ------------------------------------------------------------------- Cartesian Forces: Max 0.004847293 RMS 0.001008316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 34 Maximum DWI gradient std dev = 0.001535211 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22801 NET REACTION COORDINATE UP TO THIS POINT = 7.52360 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119100 -1.053795 -1.168651 2 6 0 -0.744671 -0.586151 -0.261518 3 6 0 -0.969376 0.850186 0.066089 4 6 0 -0.155712 1.654046 0.752850 5 1 0 -1.484806 -2.429601 0.711217 6 1 0 0.694892 -0.416314 -1.826583 7 6 0 -1.779552 -1.447915 0.356959 8 6 0 -2.348096 1.261246 -0.286402 9 1 0 0.807176 1.373821 1.147406 10 6 0 -3.343323 0.371381 -0.113233 11 6 0 -3.043004 -0.981305 0.382106 12 1 0 -2.497571 2.278884 -0.633066 13 1 0 -4.384210 0.607223 -0.317890 14 1 0 -3.876475 -1.566115 0.763732 15 8 0 2.347676 1.097947 -0.656017 16 8 0 2.439273 -0.782146 1.150886 17 16 0 2.553006 -0.196730 -0.127720 18 1 0 0.217853 -2.106105 -1.394391 19 1 0 -0.407432 2.681241 0.983682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337042 0.000000 3 C 2.516845 1.490262 0.000000 4 C 3.331680 2.528695 1.334122 0.000000 5 H 2.828297 2.211860 3.382139 4.294694 0.000000 6 H 1.082032 2.133217 2.820641 3.415171 3.904464 7 C 2.467326 1.481935 2.454029 3.523598 1.084473 8 C 3.496403 2.446317 1.481245 2.457821 3.919550 9 H 3.425039 2.869632 2.144663 1.077662 4.462003 10 C 3.890168 2.773418 2.428381 3.543472 3.461113 11 C 3.522641 2.419242 2.784628 3.926700 2.152640 12 H 4.270898 3.379221 2.205760 2.792040 5.000263 13 H 4.874687 3.830609 3.444933 4.485813 4.322951 14 H 4.467795 3.437973 3.844013 4.920734 2.543314 15 O 3.139958 3.543222 3.403771 2.925936 5.385243 16 O 3.291998 3.488667 3.931943 3.581537 4.278530 17 S 2.782445 3.323285 3.679778 3.396752 4.689718 18 H 1.080772 2.126056 3.504593 4.346140 2.727138 19 H 4.342842 3.512849 2.123799 1.082487 5.230266 6 7 8 9 10 6 H 0.000000 7 C 3.457591 0.000000 8 C 3.800808 2.841955 0.000000 9 H 3.473011 3.908729 3.467596 0.000000 10 C 4.456817 2.444646 1.346227 4.452049 0.000000 11 C 4.378286 1.347096 2.441073 4.577793 1.471499 12 H 4.345158 3.922338 1.085406 3.861421 2.150371 13 H 5.396393 3.385743 2.138808 5.448418 1.086716 14 H 5.378584 2.139280 3.381227 5.543196 2.192534 15 O 2.528815 4.953942 4.713125 2.387798 5.762810 16 O 3.470161 4.344198 5.400014 2.704060 6.030509 17 S 2.527240 4.535575 5.115826 2.672171 5.923652 18 H 1.808245 2.736799 4.376161 4.349474 4.523414 19 H 4.325224 4.396069 2.719499 1.792046 3.893345 11 12 13 14 15 11 C 0.000000 12 H 3.457876 0.000000 13 H 2.193684 2.540314 0.000000 14 H 1.087343 4.316994 2.480141 0.000000 15 O 5.870299 4.987139 6.758212 6.917583 0.000000 16 O 5.539499 6.076579 7.116711 6.375984 2.609221 17 S 5.673694 5.647333 6.986234 6.633862 1.413311 18 H 3.879987 5.213566 5.449769 4.659678 3.917562 19 H 4.552183 2.672909 4.670161 5.488412 3.575759 16 17 18 19 16 O 0.000000 17 S 1.410843 0.000000 18 H 3.628500 3.271561 0.000000 19 H 4.486283 4.275761 5.381905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0986160 0.5809058 0.5163856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0973209844 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000382 0.000159 -0.000085 Rot= 1.000000 -0.000044 -0.000030 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.184849512829E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.65D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=5.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.53D-07 Max=7.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.20D-07 Max=2.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=4.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.02D-09 Max=6.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000620872 0.001189757 -0.000318786 2 6 -0.001051501 0.000470514 -0.000390651 3 6 -0.001479458 0.000369302 -0.000216479 4 6 -0.000989020 0.000507948 -0.000982390 5 1 -0.000013389 0.000004344 -0.000055562 6 1 -0.000035249 0.000148052 0.000049100 7 6 -0.000620843 0.000002937 -0.000341183 8 6 -0.001792167 -0.000089355 0.000514178 9 1 -0.000049427 0.000053228 -0.000190403 10 6 -0.001418730 -0.000482514 0.000632125 11 6 -0.000757589 -0.000441853 0.000330870 12 1 -0.000192752 -0.000008754 0.000064474 13 1 -0.000129655 -0.000071046 0.000081373 14 1 -0.000030421 -0.000062984 0.000052564 15 8 0.003677388 -0.000670705 -0.000397020 16 8 0.000910688 -0.000117024 0.000413589 17 16 0.004684794 -0.000952528 0.000868600 18 1 -0.000011698 0.000118750 -0.000069728 19 1 -0.000080099 0.000031931 -0.000044673 ------------------------------------------------------------------- Cartesian Forces: Max 0.004684794 RMS 0.000976889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 34 Maximum DWI gradient std dev = 0.001629627 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22801 NET REACTION COORDINATE UP TO THIS POINT = 7.75161 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115754 -1.047103 -1.170298 2 6 0 -0.750608 -0.583441 -0.263708 3 6 0 -0.977767 0.852279 0.064782 4 6 0 -0.161257 1.657112 0.746995 5 1 0 -1.485684 -2.429584 0.707164 6 1 0 0.692987 -0.406072 -1.823466 7 6 0 -1.783041 -1.447950 0.354855 8 6 0 -2.358297 1.260788 -0.283299 9 1 0 0.804736 1.377513 1.134454 10 6 0 -3.351401 0.368673 -0.109473 11 6 0 -3.047330 -0.983866 0.383856 12 1 0 -2.510716 2.278549 -0.628372 13 1 0 -4.393138 0.602566 -0.312049 14 1 0 -3.878689 -1.570638 0.767054 15 8 0 2.363161 1.095109 -0.657633 16 8 0 2.443161 -0.782683 1.152682 17 16 0 2.562940 -0.198803 -0.125876 18 1 0 0.217314 -2.098448 -1.398864 19 1 0 -0.412864 2.683703 0.980297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336964 0.000000 3 C 2.515724 1.490234 0.000000 4 C 3.326489 2.527634 1.334113 0.000000 5 H 2.828555 2.211600 3.382493 4.296135 0.000000 6 H 1.082011 2.132668 2.817863 3.404957 3.904523 7 C 2.468237 1.481862 2.454316 3.524964 1.084504 8 C 3.497722 2.446677 1.481183 2.458773 3.919352 9 H 3.415456 2.866931 2.144151 1.077702 4.463472 10 C 3.892421 2.773884 2.428658 3.545509 3.460931 11 C 3.524840 2.419630 2.785019 3.928875 2.152525 12 H 4.272235 3.379636 2.205593 2.792450 5.000086 13 H 4.877306 3.831054 3.445159 4.488035 4.322733 14 H 4.470234 3.438301 3.844354 4.923218 2.543196 15 O 3.146861 3.559250 3.426754 2.943044 5.394417 16 O 3.298936 3.499431 3.944537 3.591681 4.283292 17 S 2.792696 3.338645 3.698342 3.409923 4.696988 18 H 1.080686 2.126194 3.503894 4.341919 2.728591 19 H 4.338596 3.512243 2.124004 1.082417 5.231754 6 7 8 9 10 6 H 0.000000 7 C 3.458513 0.000000 8 C 3.802745 2.841729 0.000000 9 H 3.455858 3.909937 3.468202 0.000000 10 C 4.460390 2.444478 1.346232 4.454052 0.000000 11 C 4.381334 1.347086 2.440970 4.580166 1.471461 12 H 4.347316 3.922122 1.085423 3.861559 2.150263 13 H 5.400963 3.385555 2.138846 5.450762 1.086719 14 H 5.382121 2.139322 3.381095 5.546263 2.192546 15 O 2.530255 4.968226 4.739171 2.391655 5.786571 16 O 3.473097 4.351999 5.412191 2.711312 6.041159 17 S 2.534068 4.547420 5.135539 2.676656 5.941526 18 H 1.808505 2.738631 4.377525 4.341091 4.526030 19 H 4.316330 4.397627 2.721410 1.792330 3.896403 11 12 13 14 15 11 C 0.000000 12 H 3.457732 0.000000 13 H 2.193684 2.540175 0.000000 14 H 1.087335 4.316804 2.480309 0.000000 15 O 5.888993 5.015582 6.783038 6.935172 0.000000 16 O 5.547707 6.089679 7.127365 6.382426 2.609548 17 S 5.687819 5.668489 7.004561 6.646340 1.413111 18 H 3.883076 5.214778 5.452789 4.663370 3.918276 19 H 4.554911 2.674499 4.673742 5.491523 3.593433 16 17 18 19 16 O 0.000000 17 S 1.410665 0.000000 18 H 3.632633 3.275838 0.000000 19 H 4.494711 4.288108 5.378337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0997509 0.5774502 0.5136616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8353208868 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000373 0.000164 -0.000091 Rot= 1.000000 -0.000043 -0.000031 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.144920164735E-02 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.66D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.66D-05 Max=5.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.15D-07 Max=8.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.18D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.99D-08 Max=4.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=6.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000546875 0.001148456 -0.000256459 2 6 -0.001012111 0.000466864 -0.000381628 3 6 -0.001437151 0.000371502 -0.000228432 4 6 -0.000938825 0.000546671 -0.001057633 5 1 -0.000014110 0.000001353 -0.000064481 6 1 -0.000029822 0.000141497 0.000050753 7 6 -0.000605799 -0.000009336 -0.000391052 8 6 -0.001757478 -0.000074951 0.000567843 9 1 -0.000045882 0.000059991 -0.000197458 10 6 -0.001390221 -0.000461576 0.000676911 11 6 -0.000738200 -0.000451777 0.000278854 12 1 -0.000190358 -0.000006344 0.000074472 13 1 -0.000127294 -0.000066580 0.000090152 14 1 -0.000029505 -0.000066288 0.000042816 15 8 0.003516121 -0.000664056 -0.000345717 16 8 0.000895514 -0.000124301 0.000405427 17 16 0.004532910 -0.000961518 0.000849798 18 1 -0.000004712 0.000114176 -0.000059518 19 1 -0.000076202 0.000036216 -0.000054647 ------------------------------------------------------------------- Cartesian Forces: Max 0.004532910 RMS 0.000948406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 46 Maximum DWI gradient std dev = 0.001746031 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22801 NET REACTION COORDINATE UP TO THIS POINT = 7.97962 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112734 -1.040472 -1.171651 2 6 0 -0.756474 -0.580682 -0.265904 3 6 0 -0.986134 0.854429 0.063371 4 6 0 -0.166654 1.660481 0.740573 5 1 0 -1.486618 -2.429774 0.702431 6 1 0 0.691377 -0.396021 -1.820158 7 6 0 -1.786528 -1.448054 0.352423 8 6 0 -2.368558 1.260396 -0.279821 9 1 0 0.802529 1.381746 1.120726 10 6 0 -3.359516 0.366014 -0.105371 11 6 0 -3.051653 -0.986548 0.385365 12 1 0 -2.524036 2.278390 -0.622909 13 1 0 -4.402140 0.598092 -0.305489 14 1 0 -3.880889 -1.575490 0.769820 15 8 0 2.378350 1.092224 -0.659073 16 8 0 2.447084 -0.783271 1.154490 17 16 0 2.572802 -0.200943 -0.124021 18 1 0 0.217216 -2.090884 -1.402789 19 1 0 -0.418168 2.686503 0.976161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336902 0.000000 3 C 2.514645 1.490204 0.000000 4 C 3.321115 2.526597 1.334117 0.000000 5 H 2.828475 2.211318 3.383027 4.298133 0.000000 6 H 1.081992 2.132154 2.815200 3.394519 3.904263 7 C 2.469032 1.481780 2.454712 3.526703 1.084540 8 C 3.499452 2.447157 1.481110 2.459604 3.919183 9 H 3.405577 2.864325 2.143684 1.077741 4.465742 10 C 3.895083 2.774496 2.428985 3.547623 3.460740 11 C 3.527116 2.420067 2.785543 3.931431 2.152386 12 H 4.274169 3.380240 2.205400 2.792516 4.999958 13 H 4.880494 3.831704 3.445413 4.490240 4.322516 14 H 4.472648 3.438653 3.844891 4.926246 2.543006 15 O 3.153434 3.574957 3.449380 2.959556 5.403345 16 O 3.305491 3.510177 3.957220 3.602066 4.288279 17 S 2.802547 3.353865 3.716846 3.423016 4.704211 18 H 1.080605 2.126333 3.503219 4.337522 2.729441 19 H 4.334201 3.511648 2.124209 1.082351 5.233814 6 7 8 9 10 6 H 0.000000 7 C 3.459320 0.000000 8 C 3.805202 2.841512 0.000000 9 H 3.438257 3.911684 3.468725 0.000000 10 C 4.464407 2.444321 1.346235 4.456192 0.000000 11 C 4.384442 1.347076 2.440870 4.583044 1.471403 12 H 4.350261 3.921935 1.085447 3.861382 2.150129 13 H 5.406145 3.385408 2.138869 5.453145 1.086726 14 H 5.385606 2.139347 3.380996 5.550026 2.192539 15 O 2.531574 4.982203 4.765003 2.394727 5.810083 16 O 3.475773 4.359899 5.424411 2.719008 6.051835 17 S 2.540609 4.559171 5.155271 2.681075 5.959377 18 H 1.808753 2.740254 4.379311 4.332422 4.529090 19 H 4.307255 4.399547 2.723104 1.792594 3.899475 11 12 13 14 15 11 C 0.000000 12 H 3.457574 0.000000 13 H 2.193668 2.539967 0.000000 14 H 1.087332 4.316612 2.480413 0.000000 15 O 5.907374 5.043975 6.807660 6.952446 0.000000 16 O 5.555986 6.102864 7.138037 6.388961 2.609831 17 S 5.701854 5.689792 7.022905 6.658712 1.412931 18 H 3.886201 5.216631 5.456474 4.666940 3.918647 19 H 4.558024 2.675492 4.677192 5.495234 3.610571 16 17 18 19 16 O 0.000000 17 S 1.410497 0.000000 18 H 3.636184 3.279620 0.000000 19 H 4.503422 4.300424 5.374620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1009235 0.5740599 0.5109502 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5771417850 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000365 0.000169 -0.000097 Rot= 1.000000 -0.000043 -0.000031 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105975524752E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=3.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.69D-07 Max=8.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.94D-08 Max=4.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.95D-09 Max=6.29D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000482431 0.001111887 -0.000203431 2 6 -0.000975711 0.000463504 -0.000374138 3 6 -0.001397273 0.000373657 -0.000239024 4 6 -0.000893249 0.000581001 -0.001126469 5 1 -0.000014600 -0.000001104 -0.000072251 6 1 -0.000025079 0.000135713 0.000052068 7 6 -0.000590565 -0.000019672 -0.000434362 8 6 -0.001723577 -0.000062649 0.000615567 9 1 -0.000042844 0.000066025 -0.000204087 10 6 -0.001361972 -0.000443566 0.000716181 11 6 -0.000718829 -0.000460064 0.000233399 12 1 -0.000187898 -0.000004400 0.000083388 13 1 -0.000124823 -0.000062746 0.000097842 14 1 -0.000028467 -0.000069052 0.000034272 15 8 0.003365522 -0.000657810 -0.000299433 16 8 0.000882316 -0.000133855 0.000398117 17 16 0.004390876 -0.000967056 0.000836781 18 1 0.000001241 0.000110160 -0.000050753 19 1 -0.000072637 0.000040027 -0.000063667 ------------------------------------------------------------------- Cartesian Forces: Max 0.004390876 RMS 0.000922503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 35 Maximum DWI gradient std dev = 0.001882205 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 8.20764 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110009 -1.033895 -1.172744 2 6 0 -0.762266 -0.577878 -0.268107 3 6 0 -0.994467 0.856631 0.061860 4 6 0 -0.171910 1.664131 0.733612 5 1 0 -1.487592 -2.430149 0.697076 6 1 0 0.690037 -0.386143 -1.816683 7 6 0 -1.790001 -1.448216 0.349692 8 6 0 -2.378859 1.260061 -0.275992 9 1 0 0.800542 1.386486 1.106253 10 6 0 -3.367648 0.363396 -0.100954 11 6 0 -3.055959 -0.989339 0.386654 12 1 0 -2.537498 2.278391 -0.616731 13 1 0 -4.411192 0.593781 -0.298268 14 1 0 -3.883063 -1.580640 0.772081 15 8 0 2.393231 1.089299 -0.660346 16 8 0 2.451042 -0.783920 1.156307 17 16 0 2.582579 -0.203140 -0.122147 18 1 0 0.217514 -2.083404 -1.406224 19 1 0 -0.423346 2.689619 0.971314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336856 0.000000 3 C 2.513604 1.490172 0.000000 4 C 3.315572 2.525583 1.334132 0.000000 5 H 2.828088 2.211014 3.383725 4.300638 0.000000 6 H 1.081976 2.131674 2.812643 3.383871 3.903718 7 C 2.469719 1.481689 2.455207 3.528784 1.084582 8 C 3.501552 2.447745 1.481027 2.460324 3.919040 9 H 3.395424 2.861811 2.143259 1.077780 4.468746 10 C 3.898110 2.775239 2.429357 3.549811 3.460543 11 C 3.529457 2.420546 2.786189 3.934339 2.152225 12 H 4.276644 3.381015 2.205183 2.792266 4.999874 13 H 4.884189 3.832539 3.445692 4.492431 4.322302 14 H 4.475031 3.439025 3.845607 4.929775 2.542749 15 O 3.159684 3.590333 3.471630 2.975483 5.412014 16 O 3.311706 3.520903 3.969982 3.612686 4.293461 17 S 2.812029 3.368935 3.735269 3.436020 4.711369 18 H 1.080527 2.126473 3.502567 4.332963 2.729742 19 H 4.329666 3.511064 2.124414 1.082288 5.236397 6 7 8 9 10 6 H 0.000000 7 C 3.460024 0.000000 8 C 3.808128 2.841303 0.000000 9 H 3.420231 3.913928 3.469174 0.000000 10 C 4.468819 2.444175 1.346236 4.458460 0.000000 11 C 4.387599 1.347066 2.440772 4.586389 1.471327 12 H 4.353919 3.921776 1.085479 3.860917 2.149972 13 H 5.411873 3.385299 2.138879 5.455568 1.086735 14 H 5.389041 2.139359 3.380928 5.554427 2.192515 15 O 2.532768 4.995857 4.790588 2.397051 5.833317 16 O 3.478222 4.367878 5.436661 2.727145 6.062524 17 S 2.546892 4.570810 5.174987 2.685431 5.977175 18 H 1.808991 2.741682 4.381476 4.323494 4.532543 19 H 4.298007 4.401800 2.724599 1.792837 3.902562 11 12 13 14 15 11 C 0.000000 12 H 3.457404 0.000000 13 H 2.193636 2.539696 0.000000 14 H 1.087332 4.316418 2.480458 0.000000 15 O 5.925422 5.072271 6.832043 6.969382 0.000000 16 O 5.564317 6.116122 7.148713 6.395567 2.610080 17 S 5.715777 5.711200 7.041231 6.670958 1.412766 18 H 3.889347 5.219065 5.460751 4.670387 3.918689 19 H 4.561493 2.675936 4.680523 5.499496 3.627181 16 17 18 19 16 O 0.000000 17 S 1.410338 0.000000 18 H 3.639213 3.282953 0.000000 19 H 4.512405 4.312690 5.370767 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1021214 0.5707365 0.5082571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3229242373 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000356 0.000173 -0.000103 Rot= 1.000000 -0.000042 -0.000032 -0.000046 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.679076189726E-03 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.72D-05 Max=5.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.81D-06 Max=3.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.10D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.12D-07 Max=2.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.89D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.92D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000426405 0.001079677 -0.000158656 2 6 -0.000942054 0.000460408 -0.000368039 3 6 -0.001359691 0.000375751 -0.000248529 4 6 -0.000851993 0.000611255 -0.001189501 5 1 -0.000014885 -0.000003090 -0.000078995 6 1 -0.000020966 0.000130627 0.000053073 7 6 -0.000575180 -0.000028242 -0.000471822 8 6 -0.001690435 -0.000052248 0.000657800 9 1 -0.000040284 0.000071372 -0.000210301 10 6 -0.001333983 -0.000428140 0.000750621 11 6 -0.000699457 -0.000466774 0.000193945 12 1 -0.000185382 -0.000002868 0.000091303 13 1 -0.000122268 -0.000059478 0.000104578 14 1 -0.000027320 -0.000071325 0.000026825 15 8 0.003224606 -0.000651849 -0.000257244 16 8 0.000870862 -0.000145205 0.000391603 17 16 0.004257907 -0.000969927 0.000828428 18 1 0.000006307 0.000106654 -0.000043255 19 1 -0.000069377 0.000043402 -0.000071834 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257907 RMS 0.000898853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 71 Maximum DWI gradient std dev = 0.002035299 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 8.43566 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107552 -1.027366 -1.173610 2 6 0 -0.767983 -0.575033 -0.270322 3 6 0 -1.002759 0.858881 0.060254 4 6 0 -0.177028 1.668043 0.726140 5 1 0 -1.488593 -2.430686 0.691156 6 1 0 0.688939 -0.376421 -1.813063 7 6 0 -1.793451 -1.448430 0.346690 8 6 0 -2.389179 1.259778 -0.271838 9 1 0 0.798754 1.391694 1.091065 10 6 0 -3.375781 0.360814 -0.096246 11 6 0 -3.060238 -0.992227 0.387747 12 1 0 -2.551073 2.278530 -0.609891 13 1 0 -4.420270 0.589614 -0.290440 14 1 0 -3.885200 -1.586058 0.773885 15 8 0 2.407797 1.086336 -0.661458 16 8 0 2.455034 -0.784637 1.158133 17 16 0 2.592266 -0.205387 -0.120249 18 1 0 0.218162 -2.075997 -1.409228 19 1 0 -0.428400 2.693030 0.965797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336823 0.000000 3 C 2.512596 1.490138 0.000000 4 C 3.309874 2.524590 1.334158 0.000000 5 H 2.827426 2.210694 3.384571 4.303604 0.000000 6 H 1.081961 2.131225 2.810183 3.373023 3.902917 7 C 2.470307 1.481590 2.455794 3.531177 1.084630 8 C 3.503981 2.448430 1.480933 2.460945 3.918920 9 H 3.385021 2.859380 2.142874 1.077817 4.472412 10 C 3.901456 2.776098 2.429773 3.552068 3.460339 11 C 3.531850 2.421062 2.786947 3.937569 2.152043 12 H 4.279605 3.381943 2.204943 2.791731 4.999830 13 H 4.888331 3.833537 3.445994 4.494613 4.322091 14 H 4.477381 3.439416 3.846487 4.933760 2.542433 15 O 3.165623 3.605373 3.493494 2.990842 5.420412 16 O 3.317622 3.531609 3.982816 3.623536 4.298807 17 S 2.821174 3.383849 3.753592 3.448928 4.718447 18 H 1.080453 2.126613 3.501933 4.328257 2.729548 19 H 4.325003 3.510490 2.124617 1.082230 5.239456 6 7 8 9 10 6 H 0.000000 7 C 3.460635 0.000000 8 C 3.811473 2.841102 0.000000 9 H 3.401800 3.916622 3.469557 0.000000 10 C 4.473580 2.444038 1.346236 4.460848 0.000000 11 C 4.390798 1.347055 2.440676 4.590159 1.471236 12 H 4.358218 3.921641 1.085516 3.860190 2.149793 13 H 5.418083 3.385223 2.138877 5.458031 1.086747 14 H 5.392427 2.139358 3.380887 5.559410 2.192475 15 O 2.533836 5.009180 4.815897 2.398666 5.856246 16 O 3.480480 4.375921 5.448931 2.735723 6.073214 17 S 2.552945 4.582325 5.194659 2.689727 5.994893 18 H 1.809219 2.742932 4.383980 4.314329 4.536341 19 H 4.288594 4.404355 2.725914 1.793063 3.905665 11 12 13 14 15 11 C 0.000000 12 H 3.457222 0.000000 13 H 2.193591 2.539367 0.000000 14 H 1.087336 4.316222 2.480450 0.000000 15 O 5.943120 5.100429 6.856157 6.985966 0.000000 16 O 5.572685 6.129438 7.159381 6.402225 2.610304 17 S 5.729571 5.732672 7.059508 6.683060 1.412616 18 H 3.892504 5.222022 5.465549 4.673714 3.918420 19 H 4.565286 2.675882 4.683750 5.504261 3.643273 16 17 18 19 16 O 0.000000 17 S 1.410186 0.000000 18 H 3.641778 3.285882 0.000000 19 H 4.521654 4.324897 5.366787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033329 0.5674809 0.5055866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0727511853 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000348 0.000177 -0.000109 Rot= 1.000000 -0.000041 -0.000032 -0.000046 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.306255982537E-03 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.75D-05 Max=5.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=3.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.84D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000377758 0.001051373 -0.000121152 2 6 -0.000910879 0.000457562 -0.000363202 3 6 -0.001324252 0.000377784 -0.000257189 4 6 -0.000814770 0.000637785 -0.001247298 5 1 -0.000014989 -0.000004665 -0.000084832 6 1 -0.000017420 0.000126162 0.000053798 7 6 -0.000559686 -0.000035209 -0.000504116 8 6 -0.001658024 -0.000043542 0.000695029 9 1 -0.000038174 0.000076084 -0.000216118 10 6 -0.001306255 -0.000414966 0.000780869 11 6 -0.000680065 -0.000472007 0.000159918 12 1 -0.000182822 -0.000001698 0.000098306 13 1 -0.000119650 -0.000056703 0.000110484 14 1 -0.000026080 -0.000073154 0.000020370 15 8 0.003092436 -0.000646071 -0.000218396 16 8 0.000860944 -0.000157967 0.000385828 17 16 0.004133230 -0.000970754 0.000823814 18 1 0.000010607 0.000103602 -0.000036874 19 1 -0.000066395 0.000046381 -0.000079239 ------------------------------------------------------------------- Cartesian Forces: Max 0.004133230 RMS 0.000877168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 72 Maximum DWI gradient std dev = 0.002201941 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 8.66368 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105334 -1.020877 -1.174282 2 6 0 -0.773625 -0.572149 -0.272551 3 6 0 -1.011003 0.861176 0.058558 4 6 0 -0.182018 1.672197 0.718181 5 1 0 -1.489606 -2.431362 0.684723 6 1 0 0.688057 -0.366835 -1.809322 7 6 0 -1.796869 -1.448687 0.343441 8 6 0 -2.399503 1.259537 -0.267386 9 1 0 0.797148 1.397333 1.075189 10 6 0 -3.383897 0.358260 -0.091270 11 6 0 -3.064479 -0.995202 0.388663 12 1 0 -2.564734 2.278790 -0.602441 13 1 0 -4.429354 0.585571 -0.282053 14 1 0 -3.887289 -1.591713 0.775282 15 8 0 2.422044 1.083340 -0.662414 16 8 0 2.459060 -0.785431 1.159968 17 16 0 2.601856 -0.207677 -0.118321 18 1 0 0.219123 -2.068653 -1.411854 19 1 0 -0.433335 2.696713 0.959648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336803 0.000000 3 C 2.511619 1.490101 0.000000 4 C 3.304034 2.523616 1.334194 0.000000 5 H 2.826517 2.210357 3.385550 4.306983 0.000000 6 H 1.081949 2.130805 2.807809 3.361987 3.901890 7 C 2.470805 1.481484 2.456463 3.533850 1.084681 8 C 3.506701 2.449200 1.480832 2.461477 3.918821 9 H 3.374385 2.857025 2.142525 1.077855 4.476675 10 C 3.905082 2.777057 2.430226 3.554388 3.460130 11 C 3.534285 2.421610 2.787808 3.941089 2.151844 12 H 4.282997 3.383009 2.204683 2.790938 4.999823 13 H 4.892867 3.834679 3.446317 4.496787 4.321882 14 H 4.479697 3.439821 3.847516 4.938158 2.542065 15 O 3.171259 3.620074 3.514964 3.005651 5.428528 16 O 3.323280 3.542295 3.995717 3.634612 4.304290 17 S 2.830013 3.398603 3.771801 3.461737 4.725433 18 H 1.080381 2.126754 3.501317 4.323416 2.728910 19 H 4.320220 3.509925 2.124820 1.082174 5.242943 6 7 8 9 10 6 H 0.000000 7 C 3.461163 0.000000 8 C 3.815190 2.840908 0.000000 9 H 3.382987 3.919721 3.469881 0.000000 10 C 4.478647 2.443909 1.346235 4.463344 0.000000 11 C 4.394031 1.347045 2.440583 4.594313 1.471130 12 H 4.363088 3.921530 1.085560 3.859230 2.149595 13 H 5.424714 3.385178 2.138865 5.460531 1.086761 14 H 5.395766 2.139346 3.380871 5.564916 2.192421 15 O 2.534781 5.022164 4.840910 2.399614 5.878852 16 O 3.482580 4.384012 5.461215 2.744740 6.083895 17 S 2.558797 4.593704 5.214262 2.693974 6.012509 18 H 1.809438 2.744019 4.386782 4.304946 4.540441 19 H 4.279024 4.407185 2.727069 1.793273 3.908786 11 12 13 14 15 11 C 0.000000 12 H 3.457030 0.000000 13 H 2.193533 2.538986 0.000000 14 H 1.087343 4.316024 2.480395 0.000000 15 O 5.960456 5.128416 6.879979 7.002183 0.000000 16 O 5.581075 6.142804 7.170030 6.408917 2.610508 17 S 5.743221 5.754176 7.077710 6.695005 1.412478 18 H 3.895665 5.225444 5.470804 4.676928 3.917854 19 H 4.569374 2.675377 4.686887 5.509481 3.658860 16 17 18 19 16 O 0.000000 17 S 1.410041 0.000000 18 H 3.643933 3.288447 0.000000 19 H 4.531160 4.337037 5.362690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1045470 0.5642932 0.5029426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8266561948 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000339 0.000181 -0.000115 Rot= 1.000000 -0.000040 -0.000033 -0.000046 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594683385771E-04 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.77D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.79D-06 Max=3.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=7.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.79D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.87D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000335542 0.001026503 -0.000090031 2 6 -0.000881938 0.000454953 -0.000359518 3 6 -0.001290789 0.000379750 -0.000265208 4 6 -0.000781288 0.000660942 -0.001300381 5 1 -0.000014935 -0.000005884 -0.000089874 6 1 -0.000014378 0.000122237 0.000054267 7 6 -0.000544120 -0.000040725 -0.000531881 8 6 -0.001626307 -0.000036328 0.000727746 9 1 -0.000036481 0.000080215 -0.000221558 10 6 -0.001278788 -0.000403727 0.000807510 11 6 -0.000660645 -0.000475865 0.000130764 12 1 -0.000180225 -0.000000839 0.000104483 13 1 -0.000116986 -0.000054359 0.000115673 14 1 -0.000024761 -0.000074589 0.000014801 15 8 0.002968139 -0.000640396 -0.000182283 16 8 0.000852386 -0.000171830 0.000380729 17 16 0.004016085 -0.000970007 0.000822190 18 1 0.000014248 0.000100948 -0.000031464 19 1 -0.000063675 0.000049003 -0.000085965 ------------------------------------------------------------------- Cartesian Forces: Max 0.004016085 RMS 0.000857194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 23 Maximum DWI gradient std dev = 0.002378857 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 8.89170 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103330 -1.014421 -1.174788 2 6 0 -0.779192 -0.569227 -0.274799 3 6 0 -1.019196 0.863513 0.056776 4 6 0 -0.186889 1.676574 0.709761 5 1 0 -1.490618 -2.432157 0.677827 6 1 0 0.687366 -0.357368 -1.805481 7 6 0 -1.800248 -1.448980 0.339969 8 6 0 -2.409817 1.259333 -0.262659 9 1 0 0.795702 1.403369 1.058656 10 6 0 -3.391985 0.355730 -0.086045 11 6 0 -3.068673 -0.998253 0.389426 12 1 0 -2.578458 2.279152 -0.594431 13 1 0 -4.438428 0.581634 -0.273153 14 1 0 -3.889320 -1.597577 0.776317 15 8 0 2.435969 1.080315 -0.663220 16 8 0 2.463121 -0.786306 1.161812 17 16 0 2.611347 -0.210003 -0.116360 18 1 0 0.220358 -2.061361 -1.414152 19 1 0 -0.438159 2.700650 0.952903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336795 0.000000 3 C 2.510667 1.490064 0.000000 4 C 3.298061 2.522659 1.334239 0.000000 5 H 2.825390 2.210007 3.386648 4.310731 0.000000 6 H 1.081938 2.130413 2.805513 3.350774 3.900664 7 C 2.471222 1.481371 2.457207 3.536773 1.084737 8 C 3.509678 2.450044 1.480722 2.461930 3.918741 9 H 3.363534 2.854738 2.142209 1.077892 4.481467 10 C 3.908952 2.778105 2.430715 3.556766 3.459915 11 C 3.536753 2.422185 2.788761 3.944870 2.151629 12 H 4.286773 3.384197 2.204406 2.789915 4.999847 13 H 4.897744 3.835948 3.446659 4.498955 4.321676 14 H 4.481979 3.440239 3.848678 4.942924 2.541652 15 O 3.176606 3.634435 3.536038 3.019932 5.436355 16 O 3.328716 3.552965 4.008682 3.645913 4.309886 17 S 2.838575 3.413194 3.789888 3.474446 4.732316 18 H 1.080312 2.126896 3.500716 4.318451 2.727876 19 H 4.315325 3.509366 2.125022 1.082121 5.246813 6 7 8 9 10 6 H 0.000000 7 C 3.461617 0.000000 8 C 3.819235 2.840721 0.000000 9 H 3.363809 3.923182 3.470154 0.000000 10 C 4.483980 2.443787 1.346234 4.465939 0.000000 11 C 4.397291 1.347035 2.440492 4.598810 1.471011 12 H 4.368465 3.921439 1.085608 3.858063 2.149380 13 H 5.431713 3.385160 2.138843 5.463064 1.086777 14 H 5.399060 2.139323 3.380878 5.570891 2.192354 15 O 2.535608 5.034804 4.865608 2.399937 5.901119 16 O 3.484554 4.392137 5.473507 2.754198 6.094560 17 S 2.564478 4.604939 5.233778 2.698184 6.030006 18 H 1.809648 2.744959 4.389848 4.295364 4.544802 19 H 4.269304 4.410261 2.728080 1.793469 3.911925 11 12 13 14 15 11 C 0.000000 12 H 3.456830 0.000000 13 H 2.193464 2.538557 0.000000 14 H 1.087352 4.315824 2.480296 0.000000 15 O 5.977423 5.156203 6.903490 7.018024 0.000000 16 O 5.589476 6.156212 7.180651 6.415627 2.610700 17 S 5.756716 5.775684 7.095815 6.706780 1.412350 18 H 3.898822 5.229280 5.476458 4.680033 3.917009 19 H 4.573729 2.674469 4.689946 5.515111 3.673956 16 17 18 19 16 O 0.000000 17 S 1.409900 0.000000 18 H 3.645729 3.290686 0.000000 19 H 4.540917 4.349104 5.358483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1057536 0.5611727 0.5003281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.5846329507 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000332 0.000185 -0.000121 Rot= 1.000000 -0.000039 -0.000033 -0.000046 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.418737653206E-03 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=5.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=3.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=7.30D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.85D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.71D-08 Max=4.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.85D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298912 0.001004605 -0.000064492 2 6 -0.000854992 0.000452559 -0.000356888 3 6 -0.001259135 0.000381646 -0.000272756 4 6 -0.000751258 0.000681064 -0.001349238 5 1 -0.000014746 -0.000006795 -0.000094221 6 1 -0.000011781 0.000118776 0.000054504 7 6 -0.000528525 -0.000044938 -0.000555708 8 6 -0.001595239 -0.000030416 0.000756436 9 1 -0.000035175 0.000083821 -0.000226641 10 6 -0.001251576 -0.000394135 0.000831065 11 6 -0.000641196 -0.000478461 0.000105948 12 1 -0.000177602 -0.000000247 0.000109922 13 1 -0.000114290 -0.000052388 0.000120248 14 1 -0.000023377 -0.000075677 0.000010023 15 8 0.002850899 -0.000634755 -0.000148419 16 8 0.000845023 -0.000186549 0.000376245 17 16 0.003905755 -0.000968045 0.000822953 18 1 0.000017323 0.000098634 -0.000026895 19 1 -0.000061197 0.000051302 -0.000092086 ------------------------------------------------------------------- Cartesian Forces: Max 0.003905755 RMS 0.000838713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 12 Maximum DWI gradient std dev = 0.002563012 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 9.11972 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101516 -1.007991 -1.175156 2 6 0 -0.784684 -0.566271 -0.277070 3 6 0 -1.027333 0.865890 0.054909 4 6 0 -0.191650 1.681157 0.700902 5 1 0 -1.491619 -2.433051 0.670510 6 1 0 0.686842 -0.348004 -1.801559 7 6 0 -1.803580 -1.449301 0.336296 8 6 0 -2.420108 1.259158 -0.257678 9 1 0 0.794395 1.409768 1.041489 10 6 0 -3.400033 0.353218 -0.080589 11 6 0 -3.072810 -1.001371 0.390054 12 1 0 -2.592226 2.279600 -0.585906 13 1 0 -4.447474 0.577787 -0.263779 14 1 0 -3.891284 -1.603624 0.777034 15 8 0 2.449573 1.077264 -0.663877 16 8 0 2.467216 -0.787269 1.163665 17 16 0 2.620734 -0.212362 -0.114361 18 1 0 0.221836 -2.054111 -1.416167 19 1 0 -0.442876 2.704820 0.945595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336797 0.000000 3 C 2.509739 1.490024 0.000000 4 C 3.291968 2.521716 1.334291 0.000000 5 H 2.824068 2.209645 3.387851 4.314806 0.000000 6 H 1.081928 2.130046 2.803285 3.339394 3.899261 7 C 2.471565 1.481253 2.458017 3.539919 1.084796 8 C 3.512879 2.450955 1.480606 2.462313 3.918678 9 H 3.352484 2.852510 2.141923 1.077931 4.486729 10 C 3.913031 2.779229 2.431233 3.559195 3.459694 11 C 3.539247 2.422785 2.789796 3.948882 2.151401 12 H 4.290887 3.385494 2.204112 2.788687 4.999899 13 H 4.902918 3.837326 3.447017 4.501119 4.321471 14 H 4.484225 3.440668 3.849958 4.948017 2.541198 15 O 3.181676 3.648458 3.556713 3.033705 5.443886 16 O 3.333967 3.563623 4.021709 3.657436 4.315574 17 S 2.846888 3.427623 3.807844 3.487058 4.739086 18 H 1.080246 2.127038 3.500127 4.313372 2.726490 19 H 4.310326 3.508814 2.125223 1.082070 5.251024 6 7 8 9 10 6 H 0.000000 7 C 3.462006 0.000000 8 C 3.823569 2.840540 0.000000 9 H 3.344287 3.926964 3.470382 0.000000 10 C 4.489543 2.443671 1.346232 4.468621 0.000000 11 C 4.400573 1.347024 2.440404 4.603611 1.470881 12 H 4.374289 3.921367 1.085661 3.856711 2.149149 13 H 5.439031 3.385166 2.138812 5.465629 1.086795 14 H 5.402310 2.139292 3.380904 5.577280 2.192276 15 O 2.536322 5.047098 4.889978 2.399677 5.923036 16 O 3.486436 4.400287 5.485801 2.764096 6.105201 17 S 2.570015 4.616023 5.253190 2.702372 6.047368 18 H 1.809850 2.745766 4.393144 4.285598 4.549388 19 H 4.259443 4.413557 2.728965 1.793654 3.915081 11 12 13 14 15 11 C 0.000000 12 H 3.456621 0.000000 13 H 2.193385 2.538086 0.000000 14 H 1.087364 4.315621 2.480160 0.000000 15 O 5.994015 5.183766 6.926674 7.033481 0.000000 16 O 5.597874 6.169654 7.191238 6.422339 2.610882 17 S 5.770045 5.797170 7.113805 6.718376 1.412232 18 H 3.901972 5.233481 5.482457 4.683036 3.915898 19 H 4.578322 2.673203 4.692937 5.521107 3.688577 16 17 18 19 16 O 0.000000 17 S 1.409764 0.000000 18 H 3.647211 3.292636 0.000000 19 H 4.550920 4.361097 5.354174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1069427 0.5581188 0.4977454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.3466448959 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000324 0.000189 -0.000128 Rot= 1.000000 -0.000037 -0.000034 -0.000046 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772091334170E-03 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=5.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.83D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.52D-08 Max=4.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=6.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267121 0.000985241 -0.000043817 2 6 -0.000829826 0.000450363 -0.000355224 3 6 -0.001229129 0.000383463 -0.000279971 4 6 -0.000724394 0.000698463 -0.001394310 5 1 -0.000014441 -0.000007443 -0.000097966 6 1 -0.000009572 0.000115708 0.000054530 7 6 -0.000512939 -0.000047988 -0.000576123 8 6 -0.001564768 -0.000025630 0.000781549 9 1 -0.000034221 0.000086951 -0.000231392 10 6 -0.001224611 -0.000385929 0.000852005 11 6 -0.000621726 -0.000479906 0.000084974 12 1 -0.000174956 0.000000121 0.000114703 13 1 -0.000111572 -0.000050736 0.000124297 14 1 -0.000021939 -0.000076461 0.000005945 15 8 0.002739975 -0.000629087 -0.000116416 16 8 0.000838718 -0.000201926 0.000372317 17 16 0.003801555 -0.000965127 0.000825620 18 1 0.000019911 0.000096609 -0.000023052 19 1 -0.000058944 0.000053313 -0.000097668 ------------------------------------------------------------------- Cartesian Forces: Max 0.003801555 RMS 0.000821533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002752007 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 9.34775 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099872 -1.001580 -1.175409 2 6 0 -0.790104 -0.563281 -0.279366 3 6 0 -1.035413 0.868303 0.052960 4 6 0 -0.196311 1.685929 0.691624 5 1 0 -1.492599 -2.434027 0.662813 6 1 0 0.686465 -0.338730 -1.797575 7 6 0 -1.806862 -1.449645 0.332440 8 6 0 -2.430367 1.259008 -0.252466 9 1 0 0.793206 1.416497 1.023715 10 6 0 -3.408029 0.350720 -0.074917 11 6 0 -3.076884 -1.004547 0.390566 12 1 0 -2.606018 2.280118 -0.576909 13 1 0 -4.456479 0.574013 -0.253964 14 1 0 -3.893172 -1.609830 0.777474 15 8 0 2.462857 1.074191 -0.664390 16 8 0 2.471346 -0.788323 1.165527 17 16 0 2.630019 -0.214749 -0.112321 18 1 0 0.223526 -2.046893 -1.417940 19 1 0 -0.447496 2.709205 0.937756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336808 0.000000 3 C 2.508830 1.489984 0.000000 4 C 3.285763 2.520785 1.334352 0.000000 5 H 2.822575 2.209274 3.389148 4.319170 0.000000 6 H 1.081920 2.129703 2.801120 3.327859 3.897704 7 C 2.471843 1.481129 2.458887 3.543262 1.084858 8 C 3.516276 2.451923 1.480483 2.462635 3.918629 9 H 3.341250 2.850335 2.141665 1.077971 4.492403 10 C 3.917291 2.780419 2.431779 3.561671 3.459470 11 C 3.541761 2.423404 2.790905 3.953100 2.151160 12 H 4.295298 3.386886 2.203805 2.787279 4.999977 13 H 4.908349 3.838801 3.447390 4.503279 4.321269 14 H 4.486438 3.441106 3.851344 4.953401 2.540708 15 O 3.186481 3.662146 3.576992 3.046994 5.451119 16 O 3.339064 3.574271 4.034796 3.669183 4.321334 17 S 2.854978 3.441891 3.825665 3.499578 4.745735 18 H 1.080181 2.127181 3.499549 4.308188 2.724792 19 H 4.305230 3.508267 2.125425 1.082021 5.255537 6 7 8 9 10 6 H 0.000000 7 C 3.462337 0.000000 8 C 3.828155 2.840365 0.000000 9 H 3.324438 3.931028 3.470570 0.000000 10 C 4.495305 2.443561 1.346229 4.471381 0.000000 11 C 4.403870 1.347014 2.440319 4.608679 1.470741 12 H 4.380506 3.921313 1.085717 3.855199 2.148905 13 H 5.446623 3.385193 2.138773 5.468220 1.086814 14 H 5.405520 2.139253 3.380948 5.584033 2.192189 15 O 2.536932 5.059043 4.914008 2.398876 5.944593 16 O 3.488253 4.408451 5.498096 2.774437 6.115813 17 S 2.575432 4.626952 5.272486 2.706552 6.064583 18 H 1.810044 2.746454 4.396642 4.275662 4.554168 19 H 4.249448 4.417048 2.729739 1.793829 3.918254 11 12 13 14 15 11 C 0.000000 12 H 3.456406 0.000000 13 H 2.193297 2.537576 0.000000 14 H 1.087378 4.315416 2.479989 0.000000 15 O 6.010226 5.211085 6.949520 7.048549 0.000000 16 O 5.606262 6.183125 7.201783 6.429040 2.611059 17 S 5.783201 5.818616 7.131666 6.729785 1.412123 18 H 3.905111 5.238003 5.488755 4.685944 3.914538 19 H 4.583127 2.671619 4.695869 5.527426 3.702742 16 17 18 19 16 O 0.000000 17 S 1.409631 0.000000 18 H 3.648424 3.294328 0.000000 19 H 4.561164 4.373016 5.349771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1081052 0.5551302 0.4951966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1126332563 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000317 0.000192 -0.000134 Rot= 1.000000 -0.000036 -0.000034 -0.000046 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111998472499E-02 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=7.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.83D-07 Max=1.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.76D-08 Max=3.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.81D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239512 0.000968009 -0.000027372 2 6 -0.000806238 0.000448337 -0.000354443 3 6 -0.001200607 0.000385194 -0.000286965 4 6 -0.000700417 0.000713418 -0.001435999 5 1 -0.000014041 -0.000007865 -0.000101189 6 1 -0.000007699 0.000112971 0.000054365 7 6 -0.000497404 -0.000050005 -0.000593599 8 6 -0.001534834 -0.000021807 0.000803503 9 1 -0.000033589 0.000089653 -0.000235828 10 6 -0.001197878 -0.000378878 0.000870728 11 6 -0.000602250 -0.000480305 0.000067386 12 1 -0.000172290 0.000000298 0.000118902 13 1 -0.000108841 -0.000049354 0.000127903 14 1 -0.000020459 -0.000076979 0.000002485 15 8 0.002634682 -0.000623341 -0.000085974 16 8 0.000833341 -0.000217803 0.000368887 17 16 0.003702861 -0.000961435 0.000829816 18 1 0.000022079 0.000094825 -0.000019831 19 1 -0.000056900 0.000055066 -0.000102774 ------------------------------------------------------------------- Cartesian Forces: Max 0.003702861 RMS 0.000805490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002943713 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 9.57578 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098379 -0.995184 -1.175571 2 6 0 -0.795452 -0.560260 -0.281694 3 6 0 -1.043434 0.870752 0.050929 4 6 0 -0.200883 1.690874 0.681946 5 1 0 -1.493549 -2.435069 0.654770 6 1 0 0.686215 -0.329532 -1.793547 7 6 0 -1.810086 -1.450003 0.328419 8 6 0 -2.440583 1.258877 -0.247038 9 1 0 0.792115 1.423528 1.005355 10 6 0 -3.415965 0.348232 -0.069044 11 6 0 -3.080888 -1.007771 0.390980 12 1 0 -2.619819 2.280692 -0.567476 13 1 0 -4.465430 0.570299 -0.243738 14 1 0 -3.894977 -1.616174 0.777673 15 8 0 2.475822 1.071100 -0.664760 16 8 0 2.475513 -0.789472 1.167399 17 16 0 2.639199 -0.217161 -0.110240 18 1 0 0.225402 -2.039701 -1.419507 19 1 0 -0.452025 2.713788 0.929415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336828 0.000000 3 C 2.507939 1.489942 0.000000 4 C 3.279456 2.519865 1.334419 0.000000 5 H 2.820931 2.208894 3.390528 4.323786 0.000000 6 H 1.081914 2.129383 2.799010 3.316179 3.896012 7 C 2.472061 1.481001 2.459809 3.546777 1.084922 8 C 3.519843 2.452941 1.480355 2.462903 3.918593 9 H 3.329846 2.848206 2.141431 1.078013 4.498437 10 C 3.921706 2.781666 2.432349 3.564187 3.459241 11 C 3.544288 2.424041 2.792078 3.957496 2.150909 12 H 4.299970 3.388362 2.203485 2.785712 5.000077 13 H 4.914001 3.840358 3.447776 4.505435 4.321068 14 H 4.488617 3.441550 3.852824 4.959038 2.540187 15 O 3.191033 3.675501 3.596876 3.059818 5.458048 16 O 3.344039 3.584916 4.047943 3.681152 4.327150 17 S 2.862869 3.456001 3.843347 3.512011 4.752259 18 H 1.080119 2.127324 3.498981 4.302908 2.722818 19 H 4.300045 3.507723 2.125626 1.081973 5.260317 6 7 8 9 10 6 H 0.000000 7 C 3.462617 0.000000 8 C 3.832962 2.840196 0.000000 9 H 3.304282 3.935337 3.470725 0.000000 10 C 4.501239 2.443454 1.346227 4.474207 0.000000 11 C 4.407179 1.347004 2.440236 4.613981 1.470592 12 H 4.387069 3.921273 1.085777 3.853546 2.148648 13 H 5.454452 3.385238 2.138728 5.470833 1.086835 14 H 5.408691 2.139208 3.381008 5.591105 2.192092 15 O 2.537444 5.070638 4.937691 2.397573 5.965783 16 O 3.490034 4.416622 5.510388 2.785222 6.126392 17 S 2.580755 4.637722 5.291653 2.710744 6.081642 18 H 1.810230 2.747035 4.400316 4.265568 4.559115 19 H 4.239329 4.420711 2.730416 1.793996 3.921443 11 12 13 14 15 11 C 0.000000 12 H 3.456185 0.000000 13 H 2.193200 2.537033 0.000000 14 H 1.087394 4.315208 2.479790 0.000000 15 O 6.026053 5.238142 6.972019 7.063224 0.000000 16 O 5.614631 6.196621 7.212280 6.435718 2.611233 17 S 5.796178 5.840001 7.149383 6.741000 1.412020 18 H 3.908235 5.242809 5.495311 4.688763 3.912942 19 H 4.588119 2.669754 4.698751 5.534032 3.716464 16 17 18 19 16 O 0.000000 17 S 1.409502 0.000000 18 H 3.649405 3.295792 0.000000 19 H 4.571647 4.384862 5.345279 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1092321 0.5522058 0.4926831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8825243021 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000310 0.000196 -0.000140 Rot= 1.000000 -0.000035 -0.000035 -0.000046 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146280365175E-02 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.62D-07 Max=7.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.82D-07 Max=1.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.77D-08 Max=3.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.79D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215512 0.000952545 -0.000014601 2 6 -0.000784056 0.000446451 -0.000354466 3 6 -0.001173421 0.000386829 -0.000293827 4 6 -0.000679058 0.000726174 -0.001474659 5 1 -0.000013565 -0.000008097 -0.000103963 6 1 -0.000006117 0.000110508 0.000054028 7 6 -0.000481961 -0.000051115 -0.000608551 8 6 -0.001505372 -0.000018807 0.000822678 9 1 -0.000033251 0.000091968 -0.000239970 10 6 -0.001171358 -0.000372773 0.000887586 11 6 -0.000582785 -0.000479757 0.000052775 12 1 -0.000169604 0.000000319 0.000122589 13 1 -0.000106101 -0.000048199 0.000131132 14 1 -0.000018948 -0.000077265 -0.000000433 15 8 0.002534402 -0.000617471 -0.000056851 16 8 0.000828774 -0.000234048 0.000365908 17 16 0.003609093 -0.000957090 0.000835228 18 1 0.000023884 0.000093240 -0.000017146 19 1 -0.000055046 0.000056588 -0.000107457 ------------------------------------------------------------------- Cartesian Forces: Max 0.003609093 RMS 0.000790444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.003136731 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 9.80381 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097018 -0.988798 -1.175662 2 6 0 -0.800730 -0.557208 -0.284055 3 6 0 -1.051396 0.873234 0.048818 4 6 0 -0.205375 1.695979 0.671885 5 1 0 -1.494462 -2.436162 0.646413 6 1 0 0.686074 -0.320401 -1.789489 7 6 0 -1.813251 -1.450372 0.324247 8 6 0 -2.450749 1.258762 -0.241414 9 1 0 0.791101 1.430833 0.986430 10 6 0 -3.423833 0.345750 -0.062980 11 6 0 -3.084817 -1.011036 0.391310 12 1 0 -2.633613 2.281312 -0.557644 13 1 0 -4.474317 0.566633 -0.233127 14 1 0 -3.896693 -1.622633 0.777665 15 8 0 2.488471 1.067993 -0.664988 16 8 0 2.479717 -0.790721 1.169282 17 16 0 2.648275 -0.219594 -0.108113 18 1 0 0.227441 -2.032528 -1.420900 19 1 0 -0.456472 2.718554 0.920597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336856 0.000000 3 C 2.507063 1.489900 0.000000 4 C 3.273056 2.518952 1.334493 0.000000 5 H 2.819154 2.208507 3.391980 4.328624 0.000000 6 H 1.081908 2.129084 2.796952 3.304366 3.894201 7 C 2.472227 1.480868 2.460778 3.550442 1.084988 8 C 3.523558 2.454002 1.480222 2.463124 3.918569 9 H 3.318284 2.846115 2.141221 1.078057 4.504782 10 C 3.926254 2.782961 2.432940 3.566737 3.459009 11 C 3.546825 2.424692 2.793309 3.962050 2.150649 12 H 4.304870 3.389912 2.203155 2.784007 5.000197 13 H 4.919842 3.841986 3.448172 4.507586 4.320869 14 H 4.490764 3.442000 3.854386 4.964897 2.539639 15 O 3.195344 3.688527 3.616366 3.072198 5.464671 16 O 3.348918 3.595560 4.061150 3.693346 4.333010 17 S 2.870583 3.469953 3.860889 3.524364 4.758650 18 H 1.080058 2.127468 3.498420 4.297539 2.720598 19 H 4.294777 3.507181 2.125827 1.081928 5.265330 6 7 8 9 10 6 H 0.000000 7 C 3.462852 0.000000 8 C 3.837962 2.840032 0.000000 9 H 3.283836 3.939858 3.470851 0.000000 10 C 4.507320 2.443352 1.346224 4.477090 0.000000 11 C 4.410497 1.346994 2.440156 4.619485 1.470435 12 H 4.393937 3.921248 1.085840 3.851772 2.148380 13 H 5.462484 3.385299 2.138677 5.473463 1.086857 14 H 5.411824 2.139157 3.381081 5.598451 2.191988 15 O 2.537868 5.081885 4.961019 2.395808 5.986600 16 O 3.491802 4.424794 5.522675 2.796455 6.136932 17 S 2.586004 4.648329 5.310683 2.714964 6.098536 18 H 1.810409 2.747520 4.404143 4.255329 4.564203 19 H 4.229093 4.424525 2.731008 1.794157 3.924647 11 12 13 14 15 11 C 0.000000 12 H 3.455959 0.000000 13 H 2.193097 2.536459 0.000000 14 H 1.087411 4.314998 2.479564 0.000000 15 O 6.041495 5.264923 6.994161 7.077502 0.000000 16 O 5.622973 6.210137 7.222725 6.442363 2.611406 17 S 5.808971 5.861310 7.166945 6.752016 1.411923 18 H 3.911343 5.247862 5.502088 4.691500 3.911124 19 H 4.593276 2.667643 4.701588 5.540890 3.729761 16 17 18 19 16 O 0.000000 17 S 1.409375 0.000000 18 H 3.650189 3.297056 0.000000 19 H 4.582364 4.396637 5.340705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1103149 0.5493442 0.4902060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6562348555 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000303 0.000199 -0.000147 Rot= 1.000000 -0.000034 -0.000036 -0.000046 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.180087624040E-02 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=5.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=7.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.82D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.40D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.78D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194631 0.000938527 -0.000005017 2 6 -0.000763119 0.000444668 -0.000355221 3 6 -0.001147424 0.000388351 -0.000300620 4 6 -0.000660063 0.000736945 -0.001510605 5 1 -0.000013028 -0.000008166 -0.000106350 6 1 -0.000004784 0.000108271 0.000053535 7 6 -0.000466652 -0.000051432 -0.000621340 8 6 -0.001476311 -0.000016499 0.000839407 9 1 -0.000033177 0.000093931 -0.000243833 10 6 -0.001145028 -0.000367434 0.000902880 11 6 -0.000563350 -0.000478351 0.000040766 12 1 -0.000166900 0.000000208 0.000125826 13 1 -0.000103352 -0.000047234 0.000134044 14 1 -0.000017413 -0.000077350 -0.000002875 15 8 0.002438582 -0.000611447 -0.000028855 16 8 0.000824914 -0.000250553 0.000363344 17 16 0.003519722 -0.000952154 0.000841597 18 1 0.000025377 0.000091816 -0.000014918 19 1 -0.000053364 0.000057903 -0.000111765 ------------------------------------------------------------------- Cartesian Forces: Max 0.003519722 RMS 0.000776269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 25 Maximum DWI gradient std dev = 0.003329713 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 10.03184 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095775 -0.982418 -1.175699 2 6 0 -0.805940 -0.554127 -0.286456 3 6 0 -1.059296 0.875747 0.046626 4 6 0 -0.209798 1.701230 0.661456 5 1 0 -1.495332 -2.437294 0.637767 6 1 0 0.686029 -0.311329 -1.785418 7 6 0 -1.816351 -1.450745 0.319938 8 6 0 -2.460858 1.258657 -0.235607 9 1 0 0.790147 1.438387 0.966960 10 6 0 -3.431625 0.343272 -0.056734 11 6 0 -3.088665 -1.014335 0.391571 12 1 0 -2.647388 2.281964 -0.547441 13 1 0 -4.483130 0.563005 -0.222153 14 1 0 -3.898313 -1.629192 0.777480 15 8 0 2.500806 1.064874 -0.665077 16 8 0 2.483959 -0.792070 1.171176 17 16 0 2.657247 -0.222046 -0.105941 18 1 0 0.229620 -2.025368 -1.422148 19 1 0 -0.460844 2.723489 0.911324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336891 0.000000 3 C 2.506201 1.489857 0.000000 4 C 3.266571 2.518046 1.334573 0.000000 5 H 2.817259 2.208114 3.393497 4.333653 0.000000 6 H 1.081904 2.128804 2.794941 3.292430 3.892286 7 C 2.472344 1.480732 2.461788 3.554236 1.085057 8 C 3.527401 2.455101 1.480084 2.463303 3.918555 9 H 3.306575 2.844056 2.141032 1.078105 4.511395 10 C 3.930914 2.784299 2.433548 3.569316 3.458773 11 C 3.549368 2.425355 2.794591 3.966738 2.150380 12 H 4.309970 3.391527 2.202816 2.782181 5.000335 13 H 4.925845 3.843676 3.448578 4.509732 4.320670 14 H 4.492879 3.442454 3.856019 4.970947 2.539067 15 O 3.199424 3.701228 3.635466 3.084155 5.470988 16 O 3.353727 3.606209 4.074419 3.705764 4.338900 17 S 2.878140 3.483752 3.878288 3.536642 4.764907 18 H 1.079999 2.127612 3.497867 4.292090 2.718160 19 H 4.289433 3.506641 2.126028 1.081883 5.270548 6 7 8 9 10 6 H 0.000000 7 C 3.463047 0.000000 8 C 3.843132 2.839873 0.000000 9 H 3.263117 3.944560 3.470951 0.000000 10 C 4.513526 2.443254 1.346222 4.480021 0.000000 11 C 4.413820 1.346985 2.440079 4.625160 1.470271 12 H 4.401071 3.921235 1.085906 3.849894 2.148103 13 H 5.470691 3.385374 2.138620 5.476106 1.086880 14 H 5.414923 2.139101 3.381168 5.606032 2.191877 15 O 2.538211 5.092783 4.983984 2.393618 6.007040 16 O 3.493582 4.432960 5.534956 2.808139 6.147431 17 S 2.591200 4.658772 5.329567 2.719230 6.115257 18 H 1.810581 2.747918 4.408103 4.244953 4.569412 19 H 4.218750 4.428472 2.731526 1.794314 3.927863 11 12 13 14 15 11 C 0.000000 12 H 3.455728 0.000000 13 H 2.192986 2.535859 0.000000 14 H 1.087430 4.314785 2.479316 0.000000 15 O 6.056550 5.291412 7.015940 7.091381 0.000000 16 O 5.631282 6.223669 7.233113 6.448966 2.611581 17 S 5.821576 5.882529 7.184344 6.762829 1.411833 18 H 3.914432 5.253133 5.509054 4.694161 3.909097 19 H 4.598577 2.665317 4.704385 5.547966 3.742648 16 17 18 19 16 O 0.000000 17 S 1.409249 0.000000 18 H 3.650808 3.298143 0.000000 19 H 4.593315 4.408344 5.336054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1113455 0.5465440 0.4877664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4336766162 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000296 0.000202 -0.000153 Rot= 1.000000 -0.000033 -0.000036 -0.000046 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213448232188E-02 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=5.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.64D-07 Max=7.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.82D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.54D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.76D-09 Max=6.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176437 0.000925669 0.000001796 2 6 -0.000743295 0.000442951 -0.000356635 3 6 -0.001122478 0.000389744 -0.000307394 4 6 -0.000643193 0.000745910 -0.001544105 5 1 -0.000012447 -0.000008099 -0.000108407 6 1 -0.000003665 0.000106215 0.000052903 7 6 -0.000451512 -0.000051062 -0.000632282 8 6 -0.001447580 -0.000014772 0.000853992 9 1 -0.000033342 0.000095574 -0.000247428 10 6 -0.001118857 -0.000362701 0.000916855 11 6 -0.000543969 -0.000476167 0.000031034 12 1 -0.000164174 -0.000000010 0.000128666 13 1 -0.000100596 -0.000046423 0.000136688 14 1 -0.000015865 -0.000077257 -0.000004900 15 8 0.002346720 -0.000605215 -0.000001851 16 8 0.000821665 -0.000267217 0.000361147 17 16 0.003434266 -0.000946690 0.000848743 18 1 0.000026598 0.000090520 -0.000013082 19 1 -0.000051839 0.000059030 -0.000115741 ------------------------------------------------------------------- Cartesian Forces: Max 0.003434266 RMS 0.000762860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 25 Maximum DWI gradient std dev = 0.003521793 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 10.25987 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094635 -0.976043 -1.175700 2 6 0 -0.811083 -0.551017 -0.288899 3 6 0 -1.067135 0.878291 0.044353 4 6 0 -0.214160 1.706616 0.650674 5 1 0 -1.496155 -2.438454 0.628858 6 1 0 0.686063 -0.302311 -1.781346 7 6 0 -1.819385 -1.451118 0.315502 8 6 0 -2.470901 1.258560 -0.229631 9 1 0 0.789234 1.446166 0.946963 10 6 0 -3.439335 0.340797 -0.050316 11 6 0 -3.092429 -1.017660 0.391775 12 1 0 -2.661130 2.282641 -0.536896 13 1 0 -4.491858 0.559407 -0.210833 14 1 0 -3.899832 -1.635833 0.777146 15 8 0 2.512829 1.061747 -0.665028 16 8 0 2.488240 -0.793523 1.173082 17 16 0 2.666115 -0.224513 -0.103721 18 1 0 0.231920 -2.018219 -1.423276 19 1 0 -0.465149 2.728577 0.901619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336932 0.000000 3 C 2.505352 1.489812 0.000000 4 C 3.260008 2.517145 1.334659 0.000000 5 H 2.815259 2.207717 3.395069 4.338846 0.000000 6 H 1.081901 2.128545 2.792974 3.280382 3.890278 7 C 2.472419 1.480593 2.462833 3.558142 1.085127 8 C 3.531356 2.456233 1.479943 2.463447 3.918551 9 H 3.294732 2.842026 2.140863 1.078156 4.518237 10 C 3.935671 2.785671 2.434173 3.571919 3.458534 11 C 3.551913 2.426028 2.795916 3.971541 2.150105 12 H 4.315244 3.393199 2.202469 2.780250 5.000488 13 H 4.931987 3.845419 3.448991 4.511871 4.320473 14 H 4.494963 3.442912 3.857716 4.977161 2.538474 15 O 3.203285 3.713606 3.654178 3.095706 5.476997 16 O 3.358487 3.616868 4.087748 3.718410 4.344811 17 S 2.885558 3.497400 3.895544 3.548853 4.771027 18 H 1.079941 2.127756 3.497320 4.286566 2.715528 19 H 4.284019 3.506101 2.126230 1.081839 5.275944 6 7 8 9 10 6 H 0.000000 7 C 3.463207 0.000000 8 C 3.848449 2.839719 0.000000 9 H 3.242142 3.949417 3.471030 0.000000 10 C 4.519842 2.443158 1.346220 4.482991 0.000000 11 C 4.417147 1.346976 2.440005 4.630980 1.470100 12 H 4.408439 3.921234 1.085974 3.847927 2.147818 13 H 5.479046 3.385462 2.138560 5.478756 1.086904 14 H 5.417988 2.139040 3.381265 5.613812 2.191761 15 O 2.538482 5.103333 5.006582 2.391040 6.027097 16 O 3.495394 4.441116 5.547228 2.820276 6.157884 17 S 2.596360 4.669049 5.348298 2.723562 6.131799 18 H 1.810746 2.748237 4.412178 4.234453 4.574723 19 H 4.208310 4.432533 2.731981 1.794467 3.931089 11 12 13 14 15 11 C 0.000000 12 H 3.455494 0.000000 13 H 2.192871 2.535235 0.000000 14 H 1.087450 4.314571 2.479047 0.000000 15 O 6.071217 5.317598 7.037349 7.104858 0.000000 16 O 5.639552 6.237213 7.243440 6.455518 2.611758 17 S 5.833989 5.903644 7.201569 6.773434 1.411746 18 H 3.917502 5.258594 5.516182 4.696749 3.906875 19 H 4.604002 2.662803 4.707147 5.555233 3.755137 16 17 18 19 16 O 0.000000 17 S 1.409126 0.000000 18 H 3.651292 3.299077 0.000000 19 H 4.604497 4.419985 5.331333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1123160 0.5438039 0.4853649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2147589169 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000290 0.000205 -0.000159 Rot= 1.000000 -0.000031 -0.000037 -0.000046 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246386086843E-02 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.75D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.75D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.91D-05 Max=5.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.73D-06 Max=4.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.65D-07 Max=7.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.57D-08 Max=4.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=6.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160583 0.000913715 0.000006212 2 6 -0.000724450 0.000441261 -0.000358650 3 6 -0.001098459 0.000390992 -0.000314184 4 6 -0.000628223 0.000753217 -0.001575382 5 1 -0.000011838 -0.000007919 -0.000110179 6 1 -0.000002729 0.000104305 0.000052141 7 6 -0.000436587 -0.000050103 -0.000641645 8 6 -0.001419099 -0.000013531 0.000866688 9 1 -0.000033721 0.000096925 -0.000250767 10 6 -0.001092814 -0.000358431 0.000929728 11 6 -0.000524661 -0.000473274 0.000023286 12 1 -0.000161421 -0.000000317 0.000131158 13 1 -0.000097831 -0.000045739 0.000139108 14 1 -0.000014309 -0.000077009 -0.000006563 15 8 0.002258371 -0.000598771 0.000024281 16 8 0.000818937 -0.000283951 0.000359272 17 16 0.003352288 -0.000940683 0.000856503 18 1 0.000027584 0.000089325 -0.000011584 19 1 -0.000050454 0.000059988 -0.000119421 ------------------------------------------------------------------- Cartesian Forces: Max 0.003352288 RMS 0.000750122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 25 Maximum DWI gradient std dev = 0.003712225 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 10.48790 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093587 -0.969670 -1.175677 2 6 0 -0.816161 -0.547882 -0.291388 3 6 0 -1.074912 0.880862 0.042000 4 6 0 -0.218470 1.712124 0.639550 5 1 0 -1.496927 -2.439631 0.619704 6 1 0 0.686167 -0.293341 -1.777287 7 6 0 -1.822351 -1.451488 0.310950 8 6 0 -2.480873 1.258469 -0.223498 9 1 0 0.788344 1.454147 0.926457 10 6 0 -3.446957 0.338322 -0.043732 11 6 0 -3.096103 -1.021006 0.391935 12 1 0 -2.674828 2.283333 -0.526033 13 1 0 -4.500494 0.555832 -0.199182 14 1 0 -3.901246 -1.642540 0.776686 15 8 0 2.524542 1.058613 -0.664841 16 8 0 2.492561 -0.795082 1.175001 17 16 0 2.674880 -0.226994 -0.101451 18 1 0 0.234326 -2.011077 -1.424305 19 1 0 -0.469392 2.733809 0.891498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336980 0.000000 3 C 2.504515 1.489768 0.000000 4 C 3.253375 2.516248 1.334749 0.000000 5 H 2.813168 2.207316 3.396691 4.344181 0.000000 6 H 1.081899 2.128303 2.791049 3.268234 3.888190 7 C 2.472454 1.480451 2.463911 3.562141 1.085198 8 C 3.535406 2.457393 1.479798 2.463559 3.918556 9 H 3.282765 2.840017 2.140711 1.078212 4.525270 10 C 3.940508 2.787074 2.434810 3.574540 3.458293 11 C 3.554458 2.426709 2.797279 3.976441 2.149823 12 H 4.320671 3.394920 2.202117 2.778230 5.000655 13 H 4.938247 3.847207 3.449410 4.514002 4.320276 14 H 4.497018 3.443372 3.859467 4.983514 2.537862 15 O 3.206934 3.725666 3.672504 3.106867 5.482698 16 O 3.363220 3.627540 4.101139 3.731283 4.350737 17 S 2.892854 3.510899 3.912655 3.561002 4.777008 18 H 1.079884 2.127901 3.496779 4.280974 2.712723 19 H 4.278542 3.505561 2.126432 1.081795 5.281494 6 7 8 9 10 6 H 0.000000 7 C 3.463336 0.000000 8 C 3.853896 2.839569 0.000000 9 H 3.220929 3.954401 3.471090 0.000000 10 C 4.526249 2.443065 1.346219 4.485990 0.000000 11 C 4.420474 1.346967 2.439933 4.636920 1.469925 12 H 4.416014 3.921243 1.086044 3.845886 2.147525 13 H 5.487528 3.385561 2.138495 5.481409 1.086929 14 H 5.421021 2.138975 3.381373 5.621757 2.191639 15 O 2.538689 5.113536 5.028807 2.388107 6.046768 16 O 3.497257 4.449261 5.559489 2.832871 6.168290 17 S 2.601501 4.679161 5.366870 2.727975 6.148155 18 H 1.810904 2.748485 4.416353 4.223836 4.580121 19 H 4.197781 4.436693 2.732379 1.794619 3.934324 11 12 13 14 15 11 C 0.000000 12 H 3.455256 0.000000 13 H 2.192749 2.534591 0.000000 14 H 1.087471 4.314355 2.478761 0.000000 15 O 6.085494 5.343468 7.058382 7.117933 0.000000 16 O 5.647779 6.250765 7.253701 6.462013 2.611939 17 S 5.846207 5.924643 7.218613 6.783829 1.411664 18 H 3.920552 5.264221 5.523447 4.699270 3.904468 19 H 4.609534 2.660126 4.709878 5.562664 3.767242 16 17 18 19 16 O 0.000000 17 S 1.409004 0.000000 18 H 3.651666 3.299878 0.000000 19 H 4.615908 4.431564 5.326547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1132188 0.5411226 0.4830021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9993913578 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000285 0.000207 -0.000165 Rot= 1.000000 -0.000030 -0.000037 -0.000046 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.278921572516E-02 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.75D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.75D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.73D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.67D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.57D-08 Max=4.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=6.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146755 0.000902441 0.000008536 2 6 -0.000706482 0.000439555 -0.000361201 3 6 -0.001075246 0.000392072 -0.000321005 4 6 -0.000614950 0.000758995 -0.001604627 5 1 -0.000011212 -0.000007644 -0.000111708 6 1 -0.000001951 0.000102509 0.000051261 7 6 -0.000421910 -0.000048644 -0.000649657 8 6 -0.001390791 -0.000012687 0.000877717 9 1 -0.000034291 0.000098003 -0.000253855 10 6 -0.001066865 -0.000354507 0.000941664 11 6 -0.000505452 -0.000469732 0.000017260 12 1 -0.000158639 -0.000000694 0.000133343 13 1 -0.000095056 -0.000045156 0.000141339 14 1 -0.000012753 -0.000076624 -0.000007910 15 8 0.002173134 -0.000592082 0.000049623 16 8 0.000816647 -0.000300674 0.000357696 17 16 0.003273398 -0.000934131 0.000864735 18 1 0.000028365 0.000088206 -0.000010374 19 1 -0.000049193 0.000060793 -0.000122837 ------------------------------------------------------------------- Cartesian Forces: Max 0.003273398 RMS 0.000737973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 25 Maximum DWI gradient std dev = 0.003900720 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 10.71593 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092620 -0.963300 -1.175646 2 6 0 -0.821174 -0.544721 -0.293927 3 6 0 -1.082626 0.883460 0.039564 4 6 0 -0.222735 1.717743 0.628096 5 1 0 -1.497646 -2.440817 0.610323 6 1 0 0.686328 -0.284417 -1.773252 7 6 0 -1.825246 -1.451851 0.306291 8 6 0 -2.490767 1.258380 -0.217219 9 1 0 0.787462 1.462309 0.905457 10 6 0 -3.454486 0.335848 -0.036987 11 6 0 -3.099686 -1.024366 0.392060 12 1 0 -2.688471 2.284033 -0.514873 13 1 0 -4.509030 0.552273 -0.187212 14 1 0 -3.902551 -1.649301 0.776123 15 8 0 2.535947 1.055477 -0.664517 16 8 0 2.496923 -0.796747 1.176933 17 16 0 2.683543 -0.229486 -0.099132 18 1 0 0.236821 -2.003940 -1.425256 19 1 0 -0.473582 2.739170 0.880980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337033 0.000000 3 C 2.503689 1.489722 0.000000 4 C 3.246679 2.515353 1.334845 0.000000 5 H 2.810994 2.206912 3.398356 4.349637 0.000000 6 H 1.081898 2.128080 2.789165 3.255997 3.886030 7 C 2.472454 1.480306 2.465015 3.566220 1.085271 8 C 3.539539 2.458577 1.479650 2.463644 3.918568 9 H 3.270684 2.838028 2.140576 1.078273 4.532462 10 C 3.945414 2.788503 2.435458 3.577175 3.458049 11 C 3.557000 2.427396 2.798675 3.981422 2.149536 12 H 4.326229 3.396684 2.201759 2.776133 5.000834 13 H 4.944608 3.849034 3.449834 4.516123 4.320079 14 H 4.499043 3.443833 3.861265 4.989984 2.537234 15 O 3.210383 3.737410 3.690446 3.117654 5.488092 16 O 3.367943 3.638230 4.114593 3.744386 4.356672 17 S 2.900042 3.524253 3.929620 3.573096 4.782849 18 H 1.079829 2.128046 3.496243 4.275321 2.709763 19 H 4.273006 3.505020 2.126635 1.081752 5.287176 6 7 8 9 10 6 H 0.000000 7 C 3.463438 0.000000 8 C 3.859456 2.839425 0.000000 9 H 3.199494 3.959491 3.471134 0.000000 10 C 4.532735 2.442975 1.346218 4.489012 0.000000 11 C 4.423800 1.346958 2.439864 4.642957 1.469744 12 H 4.423768 3.921262 1.086116 3.843784 2.147226 13 H 5.496118 3.385668 2.138427 5.484060 1.086955 14 H 5.424024 2.138907 3.381489 5.629837 2.191512 15 O 2.538838 5.123393 5.050653 2.384855 6.066048 16 O 3.499189 4.457390 5.571738 2.845926 6.178644 17 S 2.606638 4.689106 5.385274 2.732489 6.164321 18 H 1.811054 2.748668 4.420614 4.213112 4.585591 19 H 4.187173 4.440937 2.732731 1.794771 3.937564 11 12 13 14 15 11 C 0.000000 12 H 3.455016 0.000000 13 H 2.192624 2.533928 0.000000 14 H 1.087492 4.314137 2.478459 0.000000 15 O 6.099382 5.369011 7.079034 7.130604 0.000000 16 O 5.655958 6.264321 7.263891 6.468443 2.612125 17 S 5.858228 5.945515 7.235469 6.794010 1.411586 18 H 3.923579 5.269995 5.530829 4.701727 3.901889 19 H 4.615157 2.657309 4.712578 5.570234 3.778974 16 17 18 19 16 O 0.000000 17 S 1.408884 0.000000 18 H 3.651954 3.300567 0.000000 19 H 4.627548 4.443082 5.321700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1140467 0.5384987 0.4806783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.7874848887 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000279 0.000210 -0.000171 Rot= 1.000000 -0.000029 -0.000038 -0.000046 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.311071998470E-02 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.75D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.75D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=5.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.73D-06 Max=4.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.68D-07 Max=8.56D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.56D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.72D-09 Max=6.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134695 0.000891649 0.000009036 2 6 -0.000689293 0.000437792 -0.000364228 3 6 -0.001052728 0.000392962 -0.000327870 4 6 -0.000603183 0.000763341 -0.001631983 5 1 -0.000010583 -0.000007291 -0.000113028 6 1 -0.000001306 0.000100798 0.000050276 7 6 -0.000407512 -0.000046764 -0.000656517 8 6 -0.001362578 -0.000012169 0.000887264 9 1 -0.000035032 0.000098829 -0.000256694 10 6 -0.001040970 -0.000350818 0.000952807 11 6 -0.000486362 -0.000465589 0.000012735 12 1 -0.000155820 -0.000001129 0.000135256 13 1 -0.000092265 -0.000044650 0.000143408 14 1 -0.000011204 -0.000076116 -0.000008980 15 8 0.002090657 -0.000585126 0.000074234 16 8 0.000814714 -0.000317308 0.000356386 17 16 0.003197240 -0.000927006 0.000873328 18 1 0.000028963 0.000087140 -0.000009414 19 1 -0.000048042 0.000061455 -0.000126016 ------------------------------------------------------------------- Cartesian Forces: Max 0.003197240 RMS 0.000726337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 25 Maximum DWI gradient std dev = 0.004086777 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 10.94396 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091724 -0.956932 -1.175617 2 6 0 -0.826125 -0.541536 -0.296519 3 6 0 -1.090277 0.886082 0.037047 4 6 0 -0.226963 1.723465 0.616322 5 1 0 -1.498309 -2.442005 0.600731 6 1 0 0.686539 -0.275538 -1.769252 7 6 0 -1.828070 -1.452202 0.301530 8 6 0 -2.500578 1.258293 -0.210802 9 1 0 0.786571 1.470633 0.883981 10 6 0 -3.461914 0.333373 -0.030085 11 6 0 -3.103173 -1.027736 0.392159 12 1 0 -2.702046 2.284735 -0.503435 13 1 0 -4.517456 0.548727 -0.174935 14 1 0 -3.903744 -1.656102 0.775476 15 8 0 2.547045 1.052341 -0.664057 16 8 0 2.501326 -0.798521 1.178880 17 16 0 2.692103 -0.231987 -0.096761 18 1 0 0.239391 -1.996809 -1.426146 19 1 0 -0.477722 2.744652 0.870078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337092 0.000000 3 C 2.502874 1.489677 0.000000 4 C 3.239928 2.514459 1.334945 0.000000 5 H 2.808748 2.206506 3.400058 4.355193 0.000000 6 H 1.081898 2.127874 2.787320 3.243680 3.883807 7 C 2.472422 1.480159 2.466144 3.570364 1.085344 8 C 3.543743 2.459781 1.479500 2.463705 3.918588 9 H 3.258501 2.836053 2.140457 1.078340 4.539785 10 C 3.950377 2.789953 2.436116 3.579819 3.457803 11 C 3.559537 2.428089 2.800099 3.986469 2.149243 12 H 4.331903 3.398486 2.201398 2.773971 5.001024 13 H 4.951052 3.850894 3.450262 4.518233 4.319883 14 H 4.501041 3.444295 3.863104 4.996550 2.536591 15 O 3.213638 3.748841 3.708005 3.128083 5.493181 16 O 3.372674 3.648941 4.128108 3.757718 4.362612 17 S 2.907137 3.537464 3.946439 3.585140 4.788552 18 H 1.079775 2.128191 3.495712 4.269613 2.706664 19 H 4.267418 3.504478 2.126839 1.081709 5.292972 6 7 8 9 10 6 H 0.000000 7 C 3.463515 0.000000 8 C 3.865115 2.839284 0.000000 9 H 3.177856 3.964665 3.471165 0.000000 10 C 4.539288 2.442887 1.346218 4.492049 0.000000 11 C 4.427123 1.346950 2.439797 4.649070 1.469559 12 H 4.431682 3.921289 1.086190 3.841632 2.146922 13 H 5.504800 3.385785 2.138356 5.486704 1.086981 14 H 5.426997 2.138836 3.381614 5.638023 2.191382 15 O 2.538937 5.132907 5.072116 2.381315 6.084935 16 O 3.501206 4.465502 5.583971 2.859442 6.188943 17 S 2.611783 4.698886 5.403506 2.737120 6.180292 18 H 1.811197 2.748791 4.424949 4.202291 4.591121 19 H 4.176495 4.445253 2.733041 1.794924 3.940807 11 12 13 14 15 11 C 0.000000 12 H 3.454773 0.000000 13 H 2.192494 2.533249 0.000000 14 H 1.087515 4.313918 2.478143 0.000000 15 O 6.112878 5.394215 7.099299 7.142871 0.000000 16 O 5.664087 6.277877 7.274008 6.474805 2.612316 17 S 5.870050 5.966249 7.252129 6.803977 1.411511 18 H 3.926585 5.275895 5.538310 4.704124 3.899149 19 H 4.620856 2.654370 4.715251 5.577921 3.790343 16 17 18 19 16 O 0.000000 17 S 1.408765 0.000000 18 H 3.652178 3.301160 0.000000 19 H 4.639413 4.454542 5.316798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1147923 0.5359311 0.4783939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.5789523979 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000274 0.000212 -0.000177 Rot= 1.000000 -0.000027 -0.000039 -0.000046 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.342851929156E-02 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.75D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.75D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.96D-05 Max=5.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=4.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.55D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.05D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.55D-08 Max=4.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.71D-09 Max=6.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124181 0.000881161 0.000007940 2 6 -0.000672802 0.000435929 -0.000367679 3 6 -0.001030800 0.000393639 -0.000334777 4 6 -0.000592752 0.000766336 -0.001657558 5 1 -0.000009962 -0.000006875 -0.000114167 6 1 -0.000000777 0.000099148 0.000049191 7 6 -0.000393428 -0.000044535 -0.000662383 8 6 -0.001334380 -0.000011911 0.000895485 9 1 -0.000035922 0.000099417 -0.000259284 10 6 -0.001015092 -0.000347269 0.000963262 11 6 -0.000467411 -0.000460889 0.000009511 12 1 -0.000152959 -0.000001609 0.000136927 13 1 -0.000089457 -0.000044203 0.000145339 14 1 -0.000009668 -0.000075499 -0.000009812 15 8 0.002010624 -0.000577885 0.000098156 16 8 0.000813065 -0.000333775 0.000355313 17 16 0.003123493 -0.000919277 0.000882184 18 1 0.000029398 0.000086109 -0.000008669 19 1 -0.000046989 0.000061987 -0.000128979 ------------------------------------------------------------------- Cartesian Forces: Max 0.003123493 RMS 0.000715149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 25 Maximum DWI gradient std dev = 0.004270319 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 11.17199 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090890 -0.950566 -1.175602 2 6 0 -0.831014 -0.538330 -0.299167 3 6 0 -1.097863 0.888727 0.034447 4 6 0 -0.231161 1.729278 0.604238 5 1 0 -1.498918 -2.443189 0.590939 6 1 0 0.686790 -0.266704 -1.765298 7 6 0 -1.830823 -1.452541 0.296676 8 6 0 -2.510299 1.258204 -0.204257 9 1 0 0.785657 1.479100 0.862044 10 6 0 -3.469239 0.330898 -0.023032 11 6 0 -3.106564 -1.031109 0.392241 12 1 0 -2.715545 2.285433 -0.491737 13 1 0 -4.525767 0.545191 -0.162357 14 1 0 -3.904823 -1.662932 0.774762 15 8 0 2.557839 1.049208 -0.663462 16 8 0 2.505771 -0.800403 1.180842 17 16 0 2.700562 -0.234494 -0.094339 18 1 0 0.242023 -1.989683 -1.426989 19 1 0 -0.481818 2.750242 0.858806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337155 0.000000 3 C 2.502069 1.489630 0.000000 4 C 3.233127 2.513565 1.335050 0.000000 5 H 2.806436 2.206099 3.401793 4.360832 0.000000 6 H 1.081899 2.127686 2.785513 3.231296 3.881528 7 C 2.472360 1.480010 2.467292 3.574560 1.085419 8 C 3.548008 2.461004 1.479347 2.463745 3.918614 9 H 3.246226 2.834089 2.140352 1.078412 4.547212 10 C 3.955387 2.791422 2.436781 3.582468 3.457554 11 C 3.562069 2.428786 2.801548 3.991568 2.148947 12 H 4.337677 3.400320 2.201034 2.771756 5.001223 13 H 4.957568 3.852783 3.450692 4.520328 4.319686 14 H 4.503011 3.444757 3.864978 5.003194 2.535936 15 O 3.216709 3.759961 3.725182 3.138165 5.497966 16 O 3.377429 3.659678 4.141686 3.771280 4.368554 17 S 2.914151 3.550536 3.963110 3.597139 4.794119 18 H 1.079722 2.128336 3.495187 4.263854 2.703438 19 H 4.261783 3.503933 2.127044 1.081666 5.298865 6 7 8 9 10 6 H 0.000000 7 C 3.463570 0.000000 8 C 3.870861 2.839148 0.000000 9 H 3.156031 3.969903 3.471184 0.000000 10 C 4.545898 2.442801 1.346218 4.495093 0.000000 11 C 4.430443 1.346942 2.439733 4.655239 1.469371 12 H 4.439734 3.921324 1.086264 3.839441 2.146613 13 H 5.513560 3.385908 2.138283 5.489336 1.087008 14 H 5.429941 2.138763 3.381746 5.646290 2.191248 15 O 2.538994 5.142078 5.093188 2.377520 6.103423 16 O 3.503322 4.473598 5.596188 2.873423 6.199185 17 S 2.616948 4.708501 5.421559 2.741885 6.196063 18 H 1.811333 2.748860 4.429347 4.191380 4.596700 19 H 4.165756 4.449628 2.733315 1.795078 3.944052 11 12 13 14 15 11 C 0.000000 12 H 3.454529 0.000000 13 H 2.192360 2.532556 0.000000 14 H 1.087538 4.313698 2.477816 0.000000 15 O 6.125984 5.419069 7.119172 7.154731 0.000000 16 O 5.672161 6.291426 7.284047 6.481093 2.612514 17 S 5.881672 5.986833 7.268588 6.813728 1.411439 18 H 3.929567 5.281905 5.545872 4.706464 3.896259 19 H 4.626618 2.651329 4.717896 5.585707 3.801359 16 17 18 19 16 O 0.000000 17 S 1.408646 0.000000 18 H 3.652359 3.301675 0.000000 19 H 4.651503 4.465946 5.311844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1154489 0.5334187 0.4761490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3737091119 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000268 0.000214 -0.000183 Rot= 1.000000 -0.000026 -0.000039 -0.000046 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.374273420738E-02 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.75D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=4.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.07D-07 Max=8.38D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.06D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.54D-08 Max=4.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.70D-09 Max=6.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115036 0.000870822 0.000005440 2 6 -0.000656931 0.000433924 -0.000371498 3 6 -0.001009364 0.000394079 -0.000341719 4 6 -0.000583503 0.000768041 -0.001681427 5 1 -0.000009358 -0.000006407 -0.000115151 6 1 -0.000000346 0.000097536 0.000048016 7 6 -0.000379686 -0.000042021 -0.000667395 8 6 -0.001306123 -0.000011861 0.000902504 9 1 -0.000036942 0.000099781 -0.000261619 10 6 -0.000989189 -0.000343775 0.000973114 11 6 -0.000448619 -0.000455666 0.000007414 12 1 -0.000150049 -0.000002122 0.000138379 13 1 -0.000086626 -0.000043797 0.000147151 14 1 -0.000008150 -0.000074781 -0.000010434 15 8 0.001932756 -0.000570346 0.000121417 16 8 0.000811629 -0.000349999 0.000354452 17 16 0.003051870 -0.000910901 0.000891213 18 1 0.000029688 0.000085094 -0.000008111 19 1 -0.000046021 0.000062397 -0.000131745 ------------------------------------------------------------------- Cartesian Forces: Max 0.003051870 RMS 0.000704345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 25 Maximum DWI gradient std dev = 0.004451172 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 11.40002 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090111 -0.944205 -1.175610 2 6 0 -0.835843 -0.535104 -0.301875 3 6 0 -1.105384 0.891393 0.031762 4 6 0 -0.235336 1.735173 0.591852 5 1 0 -1.499472 -2.444362 0.580960 6 1 0 0.687074 -0.257915 -1.761399 7 6 0 -1.833504 -1.452865 0.291732 8 6 0 -2.519924 1.258114 -0.197591 9 1 0 0.784707 1.487692 0.839662 10 6 0 -3.476453 0.328424 -0.015829 11 6 0 -3.109855 -1.034482 0.392313 12 1 0 -2.728955 2.286123 -0.479792 13 1 0 -4.533955 0.541663 -0.149486 14 1 0 -3.905786 -1.669779 0.773997 15 8 0 2.568327 1.046081 -0.662732 16 8 0 2.510258 -0.802395 1.182821 17 16 0 2.708920 -0.237004 -0.091864 18 1 0 0.244706 -1.982563 -1.427801 19 1 0 -0.485876 2.755932 0.847175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337223 0.000000 3 C 2.501275 1.489584 0.000000 4 C 3.226283 2.512671 1.335159 0.000000 5 H 2.804065 2.205690 3.403555 4.366540 0.000000 6 H 1.081901 2.127515 2.783746 3.218855 3.879199 7 C 2.472270 1.479859 2.468459 3.578798 1.085494 8 C 3.552325 2.462242 1.479193 2.463768 3.918647 9 H 3.233869 2.832135 2.140261 1.078491 4.554717 10 C 3.960436 2.792906 2.437451 3.585117 3.457304 11 C 3.564592 2.429487 2.803016 3.996707 2.148647 12 H 4.343537 3.402183 2.200668 2.769495 5.001431 13 H 4.964143 3.854696 3.451124 4.522408 4.319489 14 H 4.504954 3.445220 3.866881 5.009898 2.535269 15 O 3.219602 3.770774 3.741979 3.147913 5.502450 16 O 3.382221 3.670444 4.155325 3.785073 4.374497 17 S 2.921096 3.563470 3.979633 3.609098 4.799551 18 H 1.079670 2.128481 3.494666 4.258051 2.700099 19 H 4.256106 3.503386 2.127250 1.081624 5.304839 6 7 8 9 10 6 H 0.000000 7 C 3.463606 0.000000 8 C 3.876684 2.839016 0.000000 9 H 3.134037 3.975189 3.471194 0.000000 10 C 4.552556 2.442716 1.346220 4.498138 0.000000 11 C 4.433757 1.346934 2.439672 4.661447 1.469179 12 H 4.447909 3.921366 1.086340 3.837222 2.146300 13 H 5.522384 3.386037 2.138208 5.491953 1.087035 14 H 5.432859 2.138687 3.381886 5.654614 2.191111 15 O 2.539013 5.150908 5.113866 2.373502 6.121510 16 O 3.505551 4.481676 5.608384 2.887868 6.209366 17 S 2.622145 4.717953 5.439427 2.746800 6.211629 18 H 1.811461 2.748878 4.433800 4.180389 4.602320 19 H 4.154966 4.454053 2.733560 1.795236 3.947294 11 12 13 14 15 11 C 0.000000 12 H 3.454283 0.000000 13 H 2.192223 2.531851 0.000000 14 H 1.087562 4.313477 2.477478 0.000000 15 O 6.138698 5.443562 7.138646 7.166186 0.000000 16 O 5.680179 6.304965 7.294002 6.487304 2.612719 17 S 5.893093 6.007257 7.284839 6.823261 1.411369 18 H 3.932525 5.288011 5.553504 4.708750 3.893229 19 H 4.632430 2.648200 4.720515 5.593574 3.812030 16 17 18 19 16 O 0.000000 17 S 1.408529 0.000000 18 H 3.652515 3.302129 0.000000 19 H 4.663815 4.477296 5.306845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1160095 0.5309602 0.4739438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.1716724609 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000263 0.000215 -0.000189 Rot= 1.000000 -0.000025 -0.000040 -0.000046 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.405346201006E-02 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.75D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=4.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.32D-07 Max=8.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.52D-08 Max=4.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.68D-09 Max=6.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107103 0.000860487 0.000001698 2 6 -0.000641612 0.000431734 -0.000375638 3 6 -0.000988332 0.000394255 -0.000348682 4 6 -0.000575294 0.000768506 -0.001703628 5 1 -0.000008781 -0.000005898 -0.000115998 6 1 -0.000000001 0.000095946 0.000046754 7 6 -0.000366309 -0.000039279 -0.000671660 8 6 -0.001277730 -0.000011969 0.000908421 9 1 -0.000038076 0.000099931 -0.000263695 10 6 -0.000963222 -0.000340265 0.000982420 11 6 -0.000430002 -0.000449945 0.000006294 12 1 -0.000147082 -0.000002662 0.000139632 13 1 -0.000083768 -0.000043417 0.000148855 14 1 -0.000006655 -0.000073970 -0.000010875 15 8 0.001856808 -0.000562494 0.000144029 16 8 0.000810339 -0.000365904 0.000353776 17 16 0.002982107 -0.000901830 0.000900339 18 1 0.000029844 0.000084082 -0.000007718 19 1 -0.000045129 0.000062690 -0.000134326 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982107 RMS 0.000693870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 25 Maximum DWI gradient std dev = 0.004629235 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 11.62805 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089378 -0.937850 -1.175650 2 6 0 -0.840613 -0.531859 -0.304646 3 6 0 -1.112839 0.894078 0.028993 4 6 0 -0.239492 1.741142 0.579174 5 1 0 -1.499973 -2.445521 0.570802 6 1 0 0.687385 -0.249173 -1.757564 7 6 0 -1.836114 -1.453171 0.286704 8 6 0 -2.529449 1.258020 -0.190810 9 1 0 0.783706 1.496390 0.816851 10 6 0 -3.483553 0.325950 -0.008478 11 6 0 -3.113046 -1.037849 0.392382 12 1 0 -2.742266 2.286801 -0.467616 13 1 0 -4.542012 0.538142 -0.136327 14 1 0 -3.906632 -1.676635 0.773193 15 8 0 2.578512 1.042962 -0.661869 16 8 0 2.514788 -0.804496 1.184816 17 16 0 2.717177 -0.239515 -0.089335 18 1 0 0.247428 -1.975452 -1.428592 19 1 0 -0.489899 2.761713 0.835195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337296 0.000000 3 C 2.500491 1.489537 0.000000 4 C 3.219404 2.511776 1.335272 0.000000 5 H 2.801642 2.205281 3.405342 4.372303 0.000000 6 H 1.081903 2.127360 2.782017 3.206369 3.876825 7 C 2.472155 1.479706 2.469640 3.583068 1.085570 8 C 3.556685 2.463492 1.479037 2.463774 3.918685 9 H 3.221441 2.830188 2.140183 1.078577 4.562280 10 C 3.965516 2.794402 2.438126 3.587762 3.457053 11 C 3.567105 2.430190 2.804500 4.001874 2.148343 12 H 4.349471 3.404069 2.200302 2.767199 5.001647 13 H 4.970766 3.856629 3.451558 4.524470 4.319291 14 H 4.506871 3.445681 3.868809 5.016648 2.534592 15 O 3.222326 3.781282 3.758395 3.157339 5.506636 16 O 3.387064 3.681243 4.169024 3.799097 4.380443 17 S 2.927983 3.576269 3.996006 3.621022 4.804852 18 H 1.079619 2.128626 3.494151 4.252210 2.696655 19 H 4.250392 3.502836 2.127458 1.081581 5.310880 6 7 8 9 10 6 H 0.000000 7 C 3.463624 0.000000 8 C 3.882573 2.838889 0.000000 9 H 3.111894 3.980506 3.471195 0.000000 10 C 4.559254 2.442634 1.346222 4.501178 0.000000 11 C 4.437066 1.346927 2.439614 4.667678 1.468984 12 H 4.456191 3.921415 1.086417 3.834982 2.145984 13 H 5.531263 3.386172 2.138131 5.494549 1.087063 14 H 5.435749 2.138609 3.382032 5.662973 2.190971 15 O 2.539001 5.159399 5.134142 2.369291 6.139191 16 O 3.507904 4.489737 5.620556 2.902778 6.219482 17 S 2.627383 4.727243 5.457105 2.751881 6.226986 18 H 1.811581 2.748848 4.438299 4.169329 4.607971 19 H 4.144133 4.458518 2.733778 1.795397 3.950531 11 12 13 14 15 11 C 0.000000 12 H 3.454037 0.000000 13 H 2.192082 2.531135 0.000000 14 H 1.087586 4.313256 2.477130 0.000000 15 O 6.151021 5.467683 7.157717 7.177235 0.000000 16 O 5.688139 6.318486 7.303871 6.493435 2.612931 17 S 5.904311 6.027511 7.300876 6.832577 1.411302 18 H 3.935458 5.294199 5.561191 4.710983 3.890070 19 H 4.638282 2.644998 4.723108 5.601504 3.822363 16 17 18 19 16 O 0.000000 17 S 1.408412 0.000000 18 H 3.652665 3.302537 0.000000 19 H 4.676348 4.488593 5.301804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1164675 0.5285547 0.4717784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9727616813 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000259 0.000217 -0.000194 Rot= 1.000000 -0.000023 -0.000041 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.436077786776E-02 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.76D-04 Max=1.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=5.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.51D-07 Max=7.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.51D-08 Max=4.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100259 0.000850028 -0.000003147 2 6 -0.000626786 0.000429323 -0.000380049 3 6 -0.000967618 0.000394142 -0.000355647 4 6 -0.000567998 0.000767766 -0.001724172 5 1 -0.000008239 -0.000005357 -0.000116724 6 1 0.000000270 0.000094358 0.000045412 7 6 -0.000353325 -0.000036360 -0.000675268 8 6 -0.001249128 -0.000012194 0.000913309 9 1 -0.000039306 0.000099877 -0.000265499 10 6 -0.000937153 -0.000336673 0.000991219 11 6 -0.000411577 -0.000443748 0.000006019 12 1 -0.000144052 -0.000003219 0.000140702 13 1 -0.000080878 -0.000043049 0.000150464 14 1 -0.000005187 -0.000073073 -0.000011157 15 8 0.001782563 -0.000554320 0.000165996 16 8 0.000809130 -0.000381413 0.000353260 17 16 0.002913970 -0.000892019 0.000909485 18 1 0.000029878 0.000083059 -0.000007468 19 1 -0.000044304 0.000062873 -0.000136732 ------------------------------------------------------------------- Cartesian Forces: Max 0.002913970 RMS 0.000683670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 25 Maximum DWI gradient std dev = 0.004804418 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 11.85609 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088684 -0.931505 -1.175732 2 6 0 -0.845326 -0.528599 -0.307483 3 6 0 -1.120227 0.896780 0.026138 4 6 0 -0.243635 1.747175 0.566210 5 1 0 -1.500422 -2.446662 0.560472 6 1 0 0.687717 -0.240482 -1.753804 7 6 0 -1.838654 -1.453458 0.281594 8 6 0 -2.538866 1.257923 -0.183922 9 1 0 0.782644 1.505180 0.793626 10 6 0 -3.490534 0.323480 -0.000982 11 6 0 -3.116134 -1.041207 0.392453 12 1 0 -2.755469 2.287462 -0.455219 13 1 0 -4.549932 0.534627 -0.122882 14 1 0 -3.907359 -1.683490 0.772364 15 8 0 2.588394 1.039855 -0.660874 16 8 0 2.519362 -0.806706 1.186829 17 16 0 2.725335 -0.242025 -0.086752 18 1 0 0.250179 -1.968353 -1.429376 19 1 0 -0.493892 2.767576 0.822878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337372 0.000000 3 C 2.499717 1.489490 0.000000 4 C 3.212495 2.510880 1.335388 0.000000 5 H 2.799172 2.204872 3.407150 4.378107 0.000000 6 H 1.081906 2.127223 2.780327 3.193848 3.874410 7 C 2.472017 1.479553 2.470833 3.587359 1.085647 8 C 3.561082 2.464753 1.478880 2.463767 3.918729 9 H 3.208953 2.828247 2.140118 1.078670 4.569880 10 C 3.970621 2.795909 2.438804 3.590400 3.456799 11 C 3.569608 2.430895 2.805999 4.007059 2.148037 12 H 4.355467 3.405976 2.199935 2.764875 5.001870 13 H 4.977429 3.858580 3.451991 4.526512 4.319093 14 H 4.508761 3.446142 3.870757 5.023429 2.533905 15 O 3.224886 3.791486 3.774431 3.166453 5.510527 16 O 3.391970 3.692077 4.182784 3.813349 4.386393 17 S 2.934823 3.588936 4.012228 3.632914 4.810026 18 H 1.079569 2.128771 3.493640 4.246335 2.693117 19 H 4.244648 3.502283 2.127667 1.081538 5.316976 6 7 8 9 10 6 H 0.000000 7 C 3.463626 0.000000 8 C 3.888520 2.838765 0.000000 9 H 3.089619 3.985839 3.471190 0.000000 10 C 4.565985 2.442553 1.346226 4.504205 0.000000 11 C 4.440367 1.346921 2.439559 4.673916 1.468787 12 H 4.464566 3.921470 1.086494 3.832730 2.145665 13 H 5.540187 3.386312 2.138053 5.497120 1.087091 14 H 5.438614 2.138530 3.382184 5.671348 2.190830 15 O 2.538963 5.167554 5.154011 2.364917 6.156462 16 O 3.510393 4.497782 5.632701 2.918153 6.229532 17 S 2.632670 4.736375 5.474587 2.757144 6.242130 18 H 1.811693 2.748774 4.442835 4.158207 4.613647 19 H 4.133267 4.463014 2.733974 1.795562 3.953760 11 12 13 14 15 11 C 0.000000 12 H 3.453790 0.000000 13 H 2.191939 2.530411 0.000000 14 H 1.087611 4.313035 2.476774 0.000000 15 O 6.162951 5.491419 7.176377 7.187878 0.000000 16 O 5.696038 6.331985 7.313647 6.499483 2.613151 17 S 5.915327 6.047585 7.316694 6.841676 1.411236 18 H 3.938366 5.300459 5.568923 4.713165 3.886793 19 H 4.644163 2.641736 4.725673 5.609483 3.832365 16 17 18 19 16 O 0.000000 17 S 1.408296 0.000000 18 H 3.652827 3.302914 0.000000 19 H 4.689099 4.499839 5.296726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1168163 0.5262011 0.4696528 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.7768974324 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000254 0.000218 -0.000200 Rot= 1.000000 -0.000022 -0.000041 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.466473573925E-02 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.76D-04 Max=1.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=5.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.65D-07 Max=7.55D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.50D-08 Max=4.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094397 0.000839328 -0.000008981 2 6 -0.000612397 0.000426651 -0.000384687 3 6 -0.000947144 0.000393716 -0.000362589 4 6 -0.000561502 0.000765845 -0.001743038 5 1 -0.000007739 -0.000004791 -0.000117343 6 1 0.000000476 0.000092758 0.000043993 7 6 -0.000340751 -0.000033308 -0.000678289 8 6 -0.001220251 -0.000012503 0.000917222 9 1 -0.000040616 0.000099626 -0.000267021 10 6 -0.000910941 -0.000332939 0.000999528 11 6 -0.000393358 -0.000437091 0.000006475 12 1 -0.000140952 -0.000003788 0.000141598 13 1 -0.000077951 -0.000042683 0.000151982 14 1 -0.000003752 -0.000072095 -0.000011302 15 8 0.001709831 -0.000545819 0.000187310 16 8 0.000807940 -0.000396450 0.000352878 17 16 0.002847247 -0.000881419 0.000918580 18 1 0.000029796 0.000082012 -0.000007347 19 1 -0.000043538 0.000062950 -0.000138970 ------------------------------------------------------------------- Cartesian Forces: Max 0.002847247 RMS 0.000673694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 25 Maximum DWI gradient std dev = 0.004976789 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 12.08412 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088025 -0.925172 -1.175862 2 6 0 -0.849981 -0.525325 -0.310387 3 6 0 -1.127547 0.899497 0.023196 4 6 0 -0.247771 1.753265 0.552969 5 1 0 -1.500824 -2.447782 0.549976 6 1 0 0.688064 -0.231845 -1.750126 7 6 0 -1.841125 -1.453724 0.276407 8 6 0 -2.548170 1.257822 -0.176931 9 1 0 0.781507 1.514044 0.770006 10 6 0 -3.497391 0.321013 0.006658 11 6 0 -3.119121 -1.044551 0.392531 12 1 0 -2.768551 2.288105 -0.442612 13 1 0 -4.557708 0.531120 -0.109155 14 1 0 -3.907969 -1.690335 0.771520 15 8 0 2.597973 1.036762 -0.659746 16 8 0 2.523980 -0.809024 1.188861 17 16 0 2.733393 -0.244531 -0.084114 18 1 0 0.252949 -1.961268 -1.430161 19 1 0 -0.497859 2.773511 0.810231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337453 0.000000 3 C 2.498954 1.489443 0.000000 4 C 3.205564 2.509983 1.335509 0.000000 5 H 2.796659 2.204464 3.408975 4.383942 0.000000 6 H 1.081909 2.127102 2.778678 3.181304 3.871960 7 C 2.471856 1.479398 2.472036 3.591663 1.085724 8 C 3.565508 2.466023 1.478722 2.463748 3.918779 9 H 3.196418 2.826310 2.140065 1.078770 4.577500 10 C 3.975744 2.797425 2.439484 3.593026 3.456545 11 C 3.572099 2.431600 2.807507 4.012251 2.147727 12 H 4.361517 3.407900 2.199569 2.762529 5.002099 13 H 4.984123 3.860545 3.452423 4.528532 4.318895 14 H 4.510625 3.446601 3.872721 5.030228 2.533211 15 O 3.227290 3.801389 3.790086 3.175266 5.514128 16 O 3.396952 3.702951 4.196602 3.827831 4.392350 17 S 2.941625 3.601475 4.028297 3.644778 4.815078 18 H 1.079520 2.128915 3.493135 4.240434 2.689490 19 H 4.238877 3.501728 2.127877 1.081494 5.323117 6 7 8 9 10 6 H 0.000000 7 C 3.463614 0.000000 8 C 3.894517 2.838646 0.000000 9 H 3.067233 3.991176 3.471180 0.000000 10 C 4.572743 2.442473 1.346230 4.507216 0.000000 11 C 4.443661 1.346915 2.439506 4.680148 1.468588 12 H 4.473023 3.921530 1.086572 3.830473 2.145345 13 H 5.549146 3.386456 2.137973 5.499662 1.087119 14 H 5.441453 2.138449 3.382342 5.679721 2.190687 15 O 2.538906 5.175375 5.173468 2.360410 6.173318 16 O 3.513028 4.505813 5.644816 2.933990 6.239511 17 S 2.638016 4.745350 5.491866 2.762601 6.257057 18 H 1.811796 2.748658 4.447403 4.147035 4.619340 19 H 4.122379 4.467534 2.734151 1.795732 3.956978 11 12 13 14 15 11 C 0.000000 12 H 3.453543 0.000000 13 H 2.191794 2.529679 0.000000 14 H 1.087636 4.312815 2.476411 0.000000 15 O 6.174489 5.514761 7.194623 7.198115 0.000000 16 O 5.703875 6.345455 7.323328 6.505447 2.613380 17 S 5.926140 6.067467 7.332286 6.850558 1.411171 18 H 3.941247 5.306777 5.576690 4.715298 3.883409 19 H 4.650063 2.638423 4.728210 5.617497 3.842044 16 17 18 19 16 O 0.000000 17 S 1.408181 0.000000 18 H 3.653016 3.303276 0.000000 19 H 4.702067 4.511034 5.291616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1170496 0.5238984 0.4675670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5840012989 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000249 0.000219 -0.000205 Rot= 1.000000 -0.000021 -0.000042 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.496536898152E-02 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.76D-04 Max=1.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=4.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=7.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.49D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.64D-09 Max=6.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089431 0.000828283 -0.000015706 2 6 -0.000598396 0.000423681 -0.000389511 3 6 -0.000926838 0.000392950 -0.000369478 4 6 -0.000555702 0.000762764 -0.001760183 5 1 -0.000007287 -0.000004208 -0.000117863 6 1 0.000000626 0.000091134 0.000042500 7 6 -0.000328606 -0.000030161 -0.000680771 8 6 -0.001191033 -0.000012864 0.000920191 9 1 -0.000041991 0.000099185 -0.000268247 10 6 -0.000884553 -0.000329013 0.001007351 11 6 -0.000375358 -0.000429984 0.000007563 12 1 -0.000137775 -0.000004362 0.000142329 13 1 -0.000074983 -0.000042309 0.000153414 14 1 -0.000002353 -0.000071038 -0.000011326 15 8 0.001638445 -0.000536986 0.000207960 16 8 0.000806712 -0.000410943 0.000352610 17 16 0.002781744 -0.000869981 0.000927549 18 1 0.000029606 0.000080931 -0.000007340 19 1 -0.000042826 0.000062923 -0.000141041 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781744 RMS 0.000663895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 25 Maximum DWI gradient std dev = 0.005146370 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 12.31215 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087393 -0.918854 -1.176049 2 6 0 -0.854582 -0.522040 -0.313363 3 6 0 -1.134797 0.902227 0.020167 4 6 0 -0.251904 1.759403 0.539459 5 1 0 -1.501180 -2.448878 0.539321 6 1 0 0.688423 -0.223267 -1.746538 7 6 0 -1.843529 -1.453970 0.271143 8 6 0 -2.557356 1.257716 -0.169843 9 1 0 0.780285 1.522967 0.746006 10 6 0 -3.504120 0.318552 0.014441 11 6 0 -3.122003 -1.047876 0.392621 12 1 0 -2.781503 2.288728 -0.429806 13 1 0 -4.565332 0.527621 -0.095148 14 1 0 -3.908461 -1.697161 0.770670 15 8 0 2.607249 1.033686 -0.658488 16 8 0 2.528642 -0.811450 1.190914 17 16 0 2.741353 -0.247031 -0.081421 18 1 0 0.255728 -1.954201 -1.430958 19 1 0 -0.501803 2.779512 0.797262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337537 0.000000 3 C 2.498202 1.489395 0.000000 4 C 3.198616 2.509085 1.335632 0.000000 5 H 2.794106 2.204056 3.410815 4.389797 0.000000 6 H 1.081913 2.126998 2.777069 3.168750 3.869478 7 C 2.471674 1.479242 2.473248 3.595974 1.085801 8 C 3.569958 2.467300 1.478564 2.463718 3.918834 9 H 3.183847 2.824377 2.140023 1.078878 4.585123 10 C 3.980880 2.798947 2.440165 3.595637 3.456290 11 C 3.574576 2.432307 2.809024 4.017443 2.147416 12 H 4.367611 3.409839 2.199205 2.760168 5.002334 13 H 4.990841 3.862522 3.452854 4.530527 4.318695 14 H 4.512463 3.447059 3.874698 5.037032 2.532509 15 O 3.229544 3.810993 3.805359 3.183787 5.517444 16 O 3.402020 3.713867 4.210477 3.842539 4.398319 17 S 2.948400 3.613887 4.044212 3.656618 4.820015 18 H 1.079472 2.129059 3.492635 4.234512 2.685783 19 H 4.233086 3.501169 2.128088 1.081450 5.329292 6 7 8 9 10 6 H 0.000000 7 C 3.463589 0.000000 8 C 3.900559 2.838531 0.000000 9 H 3.044757 3.996505 3.471165 0.000000 10 C 4.579523 2.442395 1.346236 4.510203 0.000000 11 C 4.446946 1.346909 2.439456 4.686360 1.468387 12 H 4.481550 3.921595 1.086650 3.828219 2.145023 13 H 5.558135 3.386604 2.137893 5.502170 1.087148 14 H 5.444267 2.138366 3.382506 5.688072 2.190542 15 O 2.538834 5.182864 5.192505 2.355800 6.189757 16 O 3.515820 4.513833 5.656896 2.950287 6.249416 17 S 2.643427 4.754172 5.508938 2.768269 6.271763 18 H 1.811891 2.748502 4.451995 4.135823 4.625045 19 H 4.111477 4.472069 2.734311 1.795907 3.960182 11 12 13 14 15 11 C 0.000000 12 H 3.453296 0.000000 13 H 2.191646 2.528940 0.000000 14 H 1.087661 4.312596 2.476041 0.000000 15 O 6.185634 5.537696 7.212446 7.207947 0.000000 16 O 5.711651 6.358889 7.332907 6.511326 2.613617 17 S 5.936751 6.087149 7.347648 6.859224 1.411108 18 H 3.944101 5.313146 5.584483 4.717383 3.879927 19 H 4.655973 2.635071 4.730717 5.625533 3.851405 16 17 18 19 16 O 0.000000 17 S 1.408066 0.000000 18 H 3.653249 3.303637 0.000000 19 H 4.715248 4.522179 5.286479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1171609 0.5216457 0.4655209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3939951748 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000245 0.000220 -0.000211 Rot= 1.000000 -0.000019 -0.000042 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.526269076443E-02 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.76D-04 Max=1.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=5.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=4.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.84D-07 Max=7.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.48D-08 Max=4.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.63D-09 Max=6.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085291 0.000816796 -0.000023239 2 6 -0.000584736 0.000420379 -0.000394471 3 6 -0.000906634 0.000391821 -0.000376286 4 6 -0.000550506 0.000758535 -0.001775540 5 1 -0.000006890 -0.000003611 -0.000118291 6 1 0.000000726 0.000089472 0.000040934 7 6 -0.000316905 -0.000026952 -0.000682755 8 6 -0.001161417 -0.000013253 0.000922233 9 1 -0.000043416 0.000098561 -0.000269162 10 6 -0.000857954 -0.000324850 0.001014674 11 6 -0.000357588 -0.000422435 0.000009197 12 1 -0.000134514 -0.000004938 0.000142899 13 1 -0.000071970 -0.000041917 0.000154758 14 1 -0.000000994 -0.000069907 -0.000011243 15 8 0.001568261 -0.000527818 0.000227923 16 8 0.000805391 -0.000424816 0.000352423 17 16 0.002717286 -0.000857664 0.000936329 18 1 0.000029311 0.000079804 -0.000007437 19 1 -0.000042162 0.000062794 -0.000142946 ------------------------------------------------------------------- Cartesian Forces: Max 0.002717286 RMS 0.000654226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 25 Maximum DWI gradient std dev = 0.005313292 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 12.54018 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086783 -0.912556 -1.176299 2 6 0 -0.859128 -0.518746 -0.316413 3 6 0 -1.141976 0.904966 0.017050 4 6 0 -0.256039 1.765580 0.525686 5 1 0 -1.501496 -2.449949 0.528509 6 1 0 0.688788 -0.214753 -1.743050 7 6 0 -1.845868 -1.454193 0.265806 8 6 0 -2.566417 1.257605 -0.162662 9 1 0 0.778968 1.531935 0.721644 10 6 0 -3.510716 0.316099 0.022368 11 6 0 -3.124782 -1.051181 0.392728 12 1 0 -2.794314 2.289327 -0.416810 13 1 0 -4.572799 0.524133 -0.080860 14 1 0 -3.908835 -1.703961 0.769824 15 8 0 2.616223 1.030629 -0.657100 16 8 0 2.533348 -0.813981 1.192987 17 16 0 2.749215 -0.249521 -0.078672 18 1 0 0.258506 -1.947157 -1.431776 19 1 0 -0.505729 2.785570 0.783980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337624 0.000000 3 C 2.497462 1.489348 0.000000 4 C 3.191660 2.508186 1.335759 0.000000 5 H 2.791518 2.203650 3.412667 4.395663 0.000000 6 H 1.081918 2.126911 2.775503 3.156197 3.866966 7 C 2.471473 1.479086 2.474465 3.600283 1.085879 8 C 3.574427 2.468582 1.478406 2.463678 3.918894 9 H 3.171253 2.822448 2.139993 1.078994 4.592735 10 C 3.986025 2.800474 2.440845 3.598229 3.456033 11 C 3.577040 2.433014 2.810546 4.022625 2.147102 12 H 4.373740 3.411788 2.198843 2.757798 5.002573 13 H 4.997576 3.864509 3.453283 4.532495 4.318495 14 H 4.514275 3.447515 3.876684 5.043832 2.531800 15 O 3.231656 3.820300 3.820252 3.192025 5.520480 16 O 3.407185 3.724828 4.224407 3.857474 4.404303 17 S 2.955156 3.626175 4.059972 3.668437 4.824842 18 H 1.079425 2.129202 3.492142 4.228574 2.682000 19 H 4.227280 3.500608 2.128301 1.081406 5.335492 6 7 8 9 10 6 H 0.000000 7 C 3.463552 0.000000 8 C 3.906638 2.838420 0.000000 9 H 3.022213 4.001814 3.471146 0.000000 10 C 4.586321 2.442318 1.346243 4.513162 0.000000 11 C 4.450222 1.346904 2.439410 4.692541 1.468184 12 H 4.490137 3.921666 1.086728 3.825973 2.144700 13 H 5.567147 3.386755 2.137812 5.504642 1.087177 14 H 5.447056 2.138282 3.382675 5.696388 2.190396 15 O 2.538753 5.190024 5.211117 2.351116 6.205772 16 O 3.518777 4.521843 5.668938 2.967041 6.259244 17 S 2.648910 4.762845 5.525797 2.774160 6.286245 18 H 1.811977 2.748307 4.456607 4.124583 4.630756 19 H 4.100572 4.476614 2.734455 1.796088 3.963368 11 12 13 14 15 11 C 0.000000 12 H 3.453050 0.000000 13 H 2.191495 2.528197 0.000000 14 H 1.087687 4.312378 2.475665 0.000000 15 O 6.196387 5.560213 7.229842 7.217373 0.000000 16 O 5.719363 6.372280 7.342381 6.517120 2.613862 17 S 5.947161 6.106620 7.362774 6.867676 1.411045 18 H 3.946927 5.319555 5.592295 4.719420 3.876359 19 H 4.661885 2.631687 4.733192 5.633580 3.860455 16 17 18 19 16 O 0.000000 17 S 1.407952 0.000000 18 H 3.653543 3.304012 0.000000 19 H 4.728640 4.533277 5.281320 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1171440 0.5194418 0.4635144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2068008489 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000241 0.000221 -0.000216 Rot= 1.000000 -0.000018 -0.000043 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.555669451023E-02 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.76D-04 Max=1.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=4.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.89D-07 Max=7.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.47D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.62D-09 Max=6.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081917 0.000804780 -0.000031513 2 6 -0.000571377 0.000416713 -0.000399529 3 6 -0.000886473 0.000390305 -0.000382977 4 6 -0.000545826 0.000753168 -0.001789023 5 1 -0.000006551 -0.000003005 -0.000118631 6 1 0.000000780 0.000087761 0.000039299 7 6 -0.000305660 -0.000023710 -0.000684263 8 6 -0.001131348 -0.000013645 0.000923349 9 1 -0.000044877 0.000097760 -0.000269749 10 6 -0.000831115 -0.000320412 0.001021468 11 6 -0.000340057 -0.000414451 0.000011304 12 1 -0.000131164 -0.000005510 0.000143309 13 1 -0.000068907 -0.000041501 0.000156014 14 1 0.000000322 -0.000068702 -0.000011067 15 8 0.001499154 -0.000518314 0.000247174 16 8 0.000803926 -0.000437997 0.000352298 17 16 0.002653716 -0.000844431 0.000944845 18 1 0.000028916 0.000078624 -0.000007627 19 1 -0.000041542 0.000062565 -0.000144681 ------------------------------------------------------------------- Cartesian Forces: Max 0.002653716 RMS 0.000644644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 25 Maximum DWI gradient std dev = 0.005477683 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 12.76821 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086189 -0.906282 -1.176619 2 6 0 -0.863622 -0.515446 -0.319539 3 6 0 -1.149083 0.907714 0.013843 4 6 0 -0.260179 1.771790 0.511660 5 1 0 -1.501776 -2.450992 0.517544 6 1 0 0.689155 -0.206308 -1.739669 7 6 0 -1.848143 -1.454394 0.260397 8 6 0 -2.575348 1.257489 -0.155394 9 1 0 0.777546 1.540933 0.696940 10 6 0 -3.517174 0.313656 0.030437 11 6 0 -3.127458 -1.054459 0.392855 12 1 0 -2.806973 2.289903 -0.403632 13 1 0 -4.580100 0.520659 -0.066294 14 1 0 -3.909093 -1.710727 0.768990 15 8 0 2.624893 1.027593 -0.655585 16 8 0 2.538100 -0.816616 1.195082 17 16 0 2.756981 -0.251998 -0.075866 18 1 0 0.261275 -1.940141 -1.432624 19 1 0 -0.509639 2.791677 0.770392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337715 0.000000 3 C 2.496734 1.489300 0.000000 4 C 3.184702 2.507286 1.335889 0.000000 5 H 2.788898 2.203245 3.414529 4.401533 0.000000 6 H 1.081923 2.126841 2.773981 3.143659 3.864427 7 C 2.471252 1.478929 2.475687 3.604585 1.085957 8 C 3.578909 2.469868 1.478248 2.463630 3.918958 9 H 3.158649 2.820524 2.139973 1.079118 4.600321 10 C 3.991173 2.802006 2.441524 3.600799 3.455775 11 C 3.579488 2.433720 2.812071 4.027790 2.146786 12 H 4.379897 3.413747 2.198484 2.755424 5.002818 13 H 5.004322 3.866505 3.453710 4.534433 4.318293 14 H 4.516061 3.447969 3.878677 5.050616 2.531085 15 O 3.233630 3.829312 3.834762 3.199989 5.523240 16 O 3.412458 3.735838 4.238390 3.872632 4.410310 17 S 2.961903 3.638343 4.075575 3.680239 4.829567 18 H 1.079379 2.129345 3.491655 4.222628 2.678147 19 H 4.221466 3.500045 2.128514 1.081362 5.341708 6 7 8 9 10 6 H 0.000000 7 C 3.463505 0.000000 8 C 3.912750 2.838313 0.000000 9 H 2.999622 4.007093 3.471125 0.000000 10 C 4.593130 2.442243 1.346251 4.516089 0.000000 11 C 4.453488 1.346899 2.439367 4.698679 1.467981 12 H 4.498775 3.921740 1.086807 3.823740 2.144376 13 H 5.576174 3.386908 2.137730 5.507073 1.087206 14 H 5.449820 2.138197 3.382850 5.704654 2.190249 15 O 2.538667 5.196858 5.229297 2.346387 6.221360 16 O 3.521908 4.529848 5.680937 2.984248 6.268992 17 S 2.654474 4.771372 5.542437 2.780287 6.300499 18 H 1.812053 2.748075 4.461232 4.113327 4.636467 19 H 4.089674 4.481162 2.734586 1.796275 3.966534 11 12 13 14 15 11 C 0.000000 12 H 3.452804 0.000000 13 H 2.191343 2.527449 0.000000 14 H 1.087713 4.312163 2.475284 0.000000 15 O 6.206747 5.582301 7.246804 7.226395 0.000000 16 O 5.727013 6.385620 7.351744 6.522828 2.614117 17 S 5.957370 6.125869 7.377658 6.875915 1.410984 18 H 3.949723 5.325997 5.600117 4.721409 3.872715 19 H 4.667791 2.628280 4.735633 5.641625 3.869199 16 17 18 19 16 O 0.000000 17 S 1.407839 0.000000 18 H 3.653912 3.304416 0.000000 19 H 4.742242 4.544329 5.276144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1169926 0.5172860 0.4615475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0223394936 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000237 0.000221 -0.000221 Rot= 1.000000 -0.000017 -0.000044 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584735425650E-02 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.75D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=4.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.93D-07 Max=7.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.46D-08 Max=4.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.60D-09 Max=6.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079260 0.000792158 -0.000040467 2 6 -0.000558281 0.000412657 -0.000404643 3 6 -0.000866299 0.000388379 -0.000389513 4 6 -0.000541583 0.000746674 -0.001800528 5 1 -0.000006276 -0.000002394 -0.000118887 6 1 0.000000795 0.000085993 0.000037595 7 6 -0.000294881 -0.000020459 -0.000685303 8 6 -0.001100785 -0.000014024 0.000923522 9 1 -0.000046358 0.000096789 -0.000269992 10 6 -0.000804010 -0.000315665 0.001027697 11 6 -0.000322777 -0.000406034 0.000013819 12 1 -0.000127721 -0.000006075 0.000143560 13 1 -0.000065791 -0.000041054 0.000157176 14 1 0.000001592 -0.000067425 -0.000010807 15 8 0.001431015 -0.000508480 0.000265687 16 8 0.000802267 -0.000450417 0.000352205 17 16 0.002590893 -0.000830242 0.000953025 18 1 0.000028422 0.000077382 -0.000007905 19 1 -0.000040963 0.000062237 -0.000146241 ------------------------------------------------------------------- Cartesian Forces: Max 0.002590893 RMS 0.000635106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 25 Maximum DWI gradient std dev = 0.005639712 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 12.99625 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085607 -0.900037 -1.177017 2 6 0 -0.868063 -0.512142 -0.322744 3 6 0 -1.156116 0.910467 0.010546 4 6 0 -0.264328 1.778025 0.497386 5 1 0 -1.502025 -2.452007 0.506428 6 1 0 0.689522 -0.197940 -1.736404 7 6 0 -1.850358 -1.454571 0.254916 8 6 0 -2.584142 1.257369 -0.148041 9 1 0 0.776009 1.549949 0.671911 10 6 0 -3.523491 0.311226 0.038648 11 6 0 -3.130029 -1.057709 0.393006 12 1 0 -2.819470 2.290452 -0.390280 13 1 0 -4.587229 0.517200 -0.051447 14 1 0 -3.909237 -1.717452 0.768174 15 8 0 2.633261 1.024580 -0.653942 16 8 0 2.542897 -0.819354 1.197200 17 16 0 2.764650 -0.254462 -0.073002 18 1 0 0.264025 -1.933158 -1.433510 19 1 0 -0.513540 2.797827 0.756506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337808 0.000000 3 C 2.496018 1.489252 0.000000 4 C 3.177750 2.506387 1.336022 0.000000 5 H 2.786247 2.202842 3.416399 4.407397 0.000000 6 H 1.081927 2.126788 2.772504 3.131147 3.861864 7 C 2.471012 1.478772 2.476912 3.608872 1.086035 8 C 3.583399 2.471157 1.478090 2.463574 3.919028 9 H 3.146049 2.818605 2.139965 1.079250 4.607871 10 C 3.996322 2.803540 2.442201 3.603343 3.455517 11 C 3.581920 2.434426 2.813597 4.032930 2.146469 12 H 4.386074 3.415711 2.198128 2.753050 5.003066 13 H 5.011074 3.868506 3.454134 4.536339 4.318090 14 H 4.517821 3.448421 3.880674 5.057375 2.530365 15 O 3.235475 3.838030 3.848888 3.207687 5.525731 16 O 3.417849 3.746900 4.252426 3.888011 4.416346 17 S 2.968651 3.650394 4.091020 3.692026 4.834197 18 H 1.079333 2.129486 3.491175 4.216681 2.674228 19 H 4.215648 3.499480 2.128729 1.081316 5.347934 6 7 8 9 10 6 H 0.000000 7 C 3.463447 0.000000 8 C 3.918889 2.838210 0.000000 9 H 2.977008 4.012335 3.471101 0.000000 10 C 4.599949 2.442168 1.346260 4.518978 0.000000 11 C 4.456743 1.346895 2.439327 4.704764 1.467776 12 H 4.507457 3.921818 1.086885 3.821527 2.144053 13 H 5.585213 3.387064 2.137648 5.509460 1.087236 14 H 5.452559 2.138111 3.383029 5.712854 2.190101 15 O 2.538582 5.203369 5.247039 2.341641 6.236517 16 O 3.525222 4.537850 5.692889 3.001902 6.278655 17 S 2.660124 4.779759 5.558852 2.786662 6.314522 18 H 1.812119 2.747807 4.465865 4.102068 4.642175 19 H 4.078795 4.485707 2.734705 1.796467 3.969674 11 12 13 14 15 11 C 0.000000 12 H 3.452560 0.000000 13 H 2.191189 2.526699 0.000000 14 H 1.087739 4.311949 2.474898 0.000000 15 O 6.216714 5.603947 7.263326 7.235014 0.000000 16 O 5.734599 6.398904 7.360991 6.528451 2.614380 17 S 5.967379 6.144888 7.392297 6.883944 1.410922 18 H 3.952490 5.332462 5.607942 4.723352 3.869007 19 H 4.673683 2.624855 4.738037 5.649658 3.877644 16 17 18 19 16 O 0.000000 17 S 1.407726 0.000000 18 H 3.654374 3.304864 0.000000 19 H 4.756050 4.555335 5.270958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1167006 0.5151772 0.4596200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.8405314999 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000233 0.000221 -0.000226 Rot= 1.000000 -0.000015 -0.000045 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.613462511529E-02 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.75D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=4.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.07D-07 Max=2.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.45D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=6.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077280 0.000778864 -0.000050049 2 6 -0.000545412 0.000408183 -0.000409771 3 6 -0.000846065 0.000386025 -0.000395854 4 6 -0.000537704 0.000739059 -0.001809941 5 1 -0.000006066 -0.000001781 -0.000119056 6 1 0.000000772 0.000084160 0.000035825 7 6 -0.000284575 -0.000017221 -0.000685877 8 6 -0.001069689 -0.000014373 0.000922730 9 1 -0.000047847 0.000095654 -0.000269874 10 6 -0.000776620 -0.000310581 0.001033308 11 6 -0.000305755 -0.000397188 0.000016687 12 1 -0.000124179 -0.000006630 0.000143647 13 1 -0.000062619 -0.000040572 0.000158237 14 1 0.000002812 -0.000066077 -0.000010472 15 8 0.001363755 -0.000498321 0.000283428 16 8 0.000800372 -0.000462011 0.000352119 17 16 0.002528690 -0.000815071 0.000960795 18 1 0.000027832 0.000076071 -0.000008262 19 1 -0.000040423 0.000061810 -0.000147618 ------------------------------------------------------------------- Cartesian Forces: Max 0.002528690 RMS 0.000625573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 25 Maximum DWI gradient std dev = 0.005799920 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 13.22428 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085030 -0.893825 -1.177499 2 6 0 -0.872455 -0.508837 -0.326032 3 6 0 -1.163074 0.913223 0.007159 4 6 0 -0.268492 1.784277 0.482874 5 1 0 -1.502249 -2.452993 0.495164 6 1 0 0.689883 -0.189653 -1.733262 7 6 0 -1.852515 -1.454725 0.249366 8 6 0 -2.592794 1.257244 -0.140610 9 1 0 0.774350 1.558969 0.646579 10 6 0 -3.529661 0.308810 0.047002 11 6 0 -3.132498 -1.060927 0.393184 12 1 0 -2.831794 2.290976 -0.376763 13 1 0 -4.594180 0.513760 -0.036321 14 1 0 -3.909267 -1.724129 0.767383 15 8 0 2.641325 1.021592 -0.652174 16 8 0 2.547740 -0.822192 1.199342 17 16 0 2.772225 -0.256907 -0.070081 18 1 0 0.266746 -1.926213 -1.434442 19 1 0 -0.517433 2.804011 0.742329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337905 0.000000 3 C 2.495316 1.489205 0.000000 4 C 3.170812 2.505488 1.336158 0.000000 5 H 2.783569 2.202441 3.418274 4.413249 0.000000 6 H 1.081932 2.126752 2.771074 3.118676 3.859278 7 C 2.470755 1.478615 2.478139 3.613141 1.086113 8 C 3.587894 2.472447 1.477933 2.463509 3.919102 9 H 3.133468 2.816693 2.139967 1.079390 4.615373 10 C 4.001466 2.805075 2.442875 3.605858 3.455258 11 C 3.584334 2.435132 2.815122 4.038039 2.146150 12 H 4.392266 3.417680 2.197777 2.750679 5.003318 13 H 5.017827 3.870513 3.454554 4.538210 4.317885 14 H 4.519555 3.448872 3.882672 5.064099 2.529641 15 O 3.237196 3.846457 3.862631 3.215129 5.527959 16 O 3.423368 3.758017 4.266511 3.903610 4.422419 17 S 2.975409 3.662331 4.106306 3.703802 4.838742 18 H 1.079289 2.129626 3.490702 4.210738 2.670247 19 H 4.209834 3.498914 2.128945 1.081271 5.354162 6 7 8 9 10 6 H 0.000000 7 C 3.463381 0.000000 8 C 3.925051 2.838111 0.000000 9 H 2.954396 4.017530 3.471076 0.000000 10 C 4.606773 2.442095 1.346271 4.521825 0.000000 11 C 4.459987 1.346891 2.439290 4.710788 1.467570 12 H 4.516173 3.921900 1.086964 3.819337 2.143730 13 H 5.594258 3.387222 2.137566 5.511799 1.087265 14 H 5.455274 2.138025 3.383214 5.720978 2.189953 15 O 2.538502 5.209560 5.264336 2.336905 6.251238 16 O 3.528726 4.545855 5.704789 3.019998 6.288232 17 S 2.665866 4.788009 5.575039 2.793297 6.328311 18 H 1.812175 2.747504 4.470501 4.090819 4.647872 19 H 4.067947 4.490244 2.734811 1.796664 3.972786 11 12 13 14 15 11 C 0.000000 12 H 3.452317 0.000000 13 H 2.191033 2.525946 0.000000 14 H 1.087765 4.311738 2.474509 0.000000 15 O 6.226290 5.625141 7.279402 7.243230 0.000000 16 O 5.742124 6.412122 7.370119 6.533989 2.614653 17 S 5.977191 6.163667 7.406685 6.891764 1.410861 18 H 3.955224 5.338944 5.615765 4.725247 3.865246 19 H 4.679553 2.621419 4.740402 5.657669 3.885795 16 17 18 19 16 O 0.000000 17 S 1.407613 0.000000 18 H 3.654944 3.305373 0.000000 19 H 4.770063 4.566298 5.265766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1162618 0.5131145 0.4577318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6612963971 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000230 0.000221 -0.000231 Rot= 1.000000 -0.000014 -0.000045 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.641844389622E-02 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.75D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=7.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.07D-07 Max=2.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.44D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.58D-09 Max=6.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075946 0.000764835 -0.000060215 2 6 -0.000532735 0.000403273 -0.000414864 3 6 -0.000825734 0.000383221 -0.000401965 4 6 -0.000534109 0.000730341 -0.001817145 5 1 -0.000005926 -0.000001170 -0.000119140 6 1 0.000000714 0.000082258 0.000033986 7 6 -0.000274748 -0.000014017 -0.000685975 8 6 -0.001038031 -0.000014678 0.000920942 9 1 -0.000049331 0.000094361 -0.000269384 10 6 -0.000748931 -0.000305134 0.001038250 11 6 -0.000289004 -0.000387917 0.000019863 12 1 -0.000120537 -0.000007173 0.000143562 13 1 -0.000059390 -0.000040051 0.000159185 14 1 0.000003981 -0.000064659 -0.000010073 15 8 0.001297300 -0.000487854 0.000300368 16 8 0.000798203 -0.000472707 0.000351995 17 16 0.002466993 -0.000798896 0.000968094 18 1 0.000027150 0.000074682 -0.000008693 19 1 -0.000039919 0.000061286 -0.000148793 ------------------------------------------------------------------- Cartesian Forces: Max 0.002466993 RMS 0.000616006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 25 Maximum DWI gradient std dev = 0.005958229 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 13.45231 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084453 -0.887653 -1.178072 2 6 0 -0.876798 -0.505534 -0.329404 3 6 0 -1.169956 0.915980 0.003679 4 6 0 -0.272672 1.790539 0.468131 5 1 0 -1.502453 -2.453949 0.483752 6 1 0 0.690236 -0.181457 -1.730252 7 6 0 -1.854617 -1.454855 0.243745 8 6 0 -2.601299 1.257115 -0.133103 9 1 0 0.772560 1.567982 0.620962 10 6 0 -3.535681 0.306413 0.055498 11 6 0 -3.134863 -1.064109 0.393392 12 1 0 -2.843934 2.291473 -0.363088 13 1 0 -4.600944 0.510343 -0.020913 14 1 0 -3.909185 -1.730751 0.766624 15 8 0 2.649085 1.018632 -0.650282 16 8 0 2.552630 -0.825129 1.201510 17 16 0 2.779706 -0.259332 -0.067100 18 1 0 0.269430 -1.919313 -1.435429 19 1 0 -0.521325 2.810223 0.727869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338004 0.000000 3 C 2.494629 1.489157 0.000000 4 C 3.163896 2.504592 1.336296 0.000000 5 H 2.780866 2.202042 3.420153 4.419082 0.000000 6 H 1.081937 2.126734 2.769694 3.106260 3.856673 7 C 2.470480 1.478458 2.479365 3.617385 1.086192 8 C 3.592388 2.473736 1.477777 2.463438 3.919180 9 H 3.120922 2.814790 2.139980 1.079537 4.622818 10 C 4.006602 2.806612 2.443545 3.608341 3.454999 11 C 3.586730 2.435836 2.816645 4.043110 2.145830 12 H 4.398464 3.419650 2.197430 2.748317 5.003573 13 H 5.024575 3.872523 3.454971 4.540044 4.317680 14 H 4.521262 3.449320 3.884668 5.070780 2.528911 15 O 3.238799 3.854594 3.875987 3.222321 5.529930 16 O 3.429026 3.769193 4.280643 3.919425 4.428536 17 S 2.982186 3.674158 4.121432 3.715570 4.843209 18 H 1.079246 2.129766 3.490237 4.204809 2.666208 19 H 4.204030 3.498347 2.129162 1.081225 5.360384 6 7 8 9 10 6 H 0.000000 7 C 3.463305 0.000000 8 C 3.931231 2.838015 0.000000 9 H 2.931811 4.022672 3.471049 0.000000 10 C 4.613600 2.442023 1.346283 4.524627 0.000000 11 C 4.463219 1.346888 2.439256 4.716741 1.467364 12 H 4.524917 3.921985 1.087042 3.817175 2.143407 13 H 5.603304 3.387382 2.137484 5.514087 1.087295 14 H 5.457965 2.137937 3.383404 5.729014 2.189804 15 O 2.538432 5.215434 5.281181 2.332207 6.265518 16 O 3.532429 4.553866 5.716635 3.038529 6.297719 17 S 2.671708 4.796128 5.590992 2.800203 6.341862 18 H 1.812220 2.747166 4.475135 4.079596 4.653557 19 H 4.057141 4.494767 2.734906 1.796867 3.975864 11 12 13 14 15 11 C 0.000000 12 H 3.452076 0.000000 13 H 2.190876 2.525192 0.000000 14 H 1.087791 4.311531 2.474115 0.000000 15 O 6.235473 5.645871 7.295024 7.251044 0.000000 16 O 5.749587 6.425268 7.379121 6.539445 2.614936 17 S 5.986806 6.182195 7.420817 6.899380 1.410800 18 H 3.957925 5.345434 5.623578 4.727094 3.861442 19 H 4.685393 2.617977 4.742723 5.665647 3.893661 16 17 18 19 16 O 0.000000 17 S 1.407502 0.000000 18 H 3.655638 3.305956 0.000000 19 H 4.784278 4.577221 5.260576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1156703 0.5110970 0.4558825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4845519627 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000226 0.000220 -0.000236 Rot= 1.000000 -0.000013 -0.000046 -0.000043 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669872984275E-02 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.75D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.15D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=4.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=7.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.06D-07 Max=2.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.43D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.56D-09 Max=6.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075221 0.000750028 -0.000070917 2 6 -0.000520232 0.000397905 -0.000419896 3 6 -0.000805259 0.000379956 -0.000407788 4 6 -0.000530745 0.000720518 -0.001821998 5 1 -0.000005856 -0.000000557 -0.000119132 6 1 0.000000626 0.000080277 0.000032087 7 6 -0.000265402 -0.000010854 -0.000685578 8 6 -0.001005799 -0.000014932 0.000918114 9 1 -0.000050795 0.000092920 -0.000268502 10 6 -0.000720934 -0.000299315 0.001042441 11 6 -0.000272523 -0.000378224 0.000023301 12 1 -0.000116793 -0.000007699 0.000143306 13 1 -0.000056100 -0.000039487 0.000160018 14 1 0.000005096 -0.000063172 -0.000009611 15 8 0.001231586 -0.000477074 0.000316464 16 8 0.000795718 -0.000482463 0.000351838 17 16 0.002405711 -0.000781704 0.000974821 18 1 0.000026373 0.000073216 -0.000009195 19 1 -0.000039450 0.000060662 -0.000149775 ------------------------------------------------------------------- Cartesian Forces: Max 0.002405711 RMS 0.000606368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 25 Maximum DWI gradient std dev = 0.006115091 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 13.68035 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083871 -0.881525 -1.178742 2 6 0 -0.881093 -0.502236 -0.332863 3 6 0 -1.176761 0.918735 0.000108 4 6 0 -0.276874 1.796804 0.453167 5 1 0 -1.502645 -2.454876 0.472194 6 1 0 0.690578 -0.173358 -1.727383 7 6 0 -1.856667 -1.454961 0.238055 8 6 0 -2.609650 1.256983 -0.125526 9 1 0 0.770633 1.576975 0.595081 10 6 0 -3.541546 0.304035 0.064138 11 6 0 -3.137127 -1.067251 0.393633 12 1 0 -2.855879 2.291942 -0.349263 13 1 0 -4.607515 0.506951 -0.005222 14 1 0 -3.908995 -1.737312 0.765903 15 8 0 2.656540 1.015701 -0.648267 16 8 0 2.557568 -0.828160 1.203704 17 16 0 2.787095 -0.261734 -0.064061 18 1 0 0.272067 -1.912463 -1.436479 19 1 0 -0.525219 2.816456 0.713134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338106 0.000000 3 C 2.493956 1.489109 0.000000 4 C 3.157010 2.503699 1.336437 0.000000 5 H 2.778139 2.201646 3.422034 4.424891 0.000000 6 H 1.081942 2.126734 2.768365 3.093913 3.854048 7 C 2.470189 1.478302 2.480589 3.621601 1.086270 8 C 3.596879 2.475025 1.477622 2.463359 3.919263 9 H 3.108426 2.812898 2.140004 1.079692 4.630196 10 C 4.011727 2.808148 2.444211 3.610788 3.454739 11 C 3.589107 2.436540 2.818162 4.048136 2.145508 12 H 4.404664 3.421619 2.197088 2.745965 5.003830 13 H 5.031314 3.874536 3.455383 4.541838 4.317472 14 H 4.522941 3.449767 3.886661 5.077409 2.528178 15 O 3.240292 3.862442 3.888957 3.229272 5.531650 16 O 3.434832 3.780430 4.294822 3.935455 4.434708 17 S 2.988993 3.685879 4.136397 3.727333 4.847609 18 H 1.079204 2.129903 3.489781 4.198900 2.662112 19 H 4.198243 3.497780 2.129379 1.081179 5.366596 6 7 8 9 10 6 H 0.000000 7 C 3.463222 0.000000 8 C 3.937426 2.837924 0.000000 9 H 2.909281 4.027755 3.471021 0.000000 10 C 4.620425 2.441953 1.346296 4.527380 0.000000 11 C 4.466439 1.346885 2.439226 4.722616 1.467157 12 H 4.533682 3.922072 1.087120 3.815043 2.143085 13 H 5.612348 3.387543 2.137401 5.516321 1.087325 14 H 5.460631 2.137848 3.383599 5.736950 2.189656 15 O 2.538377 5.220994 5.297569 2.327572 6.279352 16 O 3.536338 4.561888 5.728422 3.057489 6.307113 17 S 2.677655 4.804122 5.606705 2.807390 6.355174 18 H 1.812254 2.746794 4.479763 4.068414 4.659223 19 H 4.046389 4.499273 2.734988 1.797075 3.978905 11 12 13 14 15 11 C 0.000000 12 H 3.451837 0.000000 13 H 2.190717 2.524438 0.000000 14 H 1.087817 4.311327 2.473719 0.000000 15 O 6.244263 5.666124 7.310187 7.258458 0.000000 16 O 5.756989 6.438335 7.387993 6.544820 2.615228 17 S 5.996228 6.200465 7.434689 6.906793 1.410738 18 H 3.960592 5.351926 5.631375 4.728894 3.857608 19 H 4.691197 2.614532 4.744996 5.673582 3.901246 16 17 18 19 16 O 0.000000 17 S 1.407391 0.000000 18 H 3.656473 3.306631 0.000000 19 H 4.798694 4.588105 5.255395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1149199 0.5091236 0.4540721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.3102156893 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000223 0.000220 -0.000240 Rot= 1.000000 -0.000012 -0.000047 -0.000043 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.697538558364E-02 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.75D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=4.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=7.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.06D-07 Max=2.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.42D-08 Max=4.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.55D-09 Max=6.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075077 0.000734407 -0.000082113 2 6 -0.000507875 0.000392066 -0.000424817 3 6 -0.000784619 0.000376214 -0.000413286 4 6 -0.000527540 0.000709612 -0.001824377 5 1 -0.000005857 0.000000053 -0.000119030 6 1 0.000000508 0.000078214 0.000030128 7 6 -0.000256538 -0.000007746 -0.000684663 8 6 -0.000972983 -0.000015123 0.000914204 9 1 -0.000052225 0.000091335 -0.000267218 10 6 -0.000692630 -0.000293109 0.001045812 11 6 -0.000256326 -0.000368116 0.000026964 12 1 -0.000112946 -0.000008205 0.000142871 13 1 -0.000052751 -0.000038877 0.000160721 14 1 0.000006156 -0.000061615 -0.000009091 15 8 0.001166567 -0.000466005 0.000331688 16 8 0.000792888 -0.000491219 0.000351604 17 16 0.002344758 -0.000763490 0.000980909 18 1 0.000025502 0.000071666 -0.000009765 19 1 -0.000039013 0.000059940 -0.000150542 ------------------------------------------------------------------- Cartesian Forces: Max 0.002344758 RMS 0.000596627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 25 Maximum DWI gradient std dev = 0.006271256 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 13.90838 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083279 -0.875446 -1.179517 2 6 0 -0.885342 -0.498945 -0.336412 3 6 0 -1.183486 0.921486 -0.003556 4 6 0 -0.281100 1.803066 0.437989 5 1 0 -1.502830 -2.455772 0.460489 6 1 0 0.690904 -0.165363 -1.724662 7 6 0 -1.858669 -1.455043 0.232296 8 6 0 -2.617842 1.256846 -0.117881 9 1 0 0.768561 1.585940 0.568959 10 6 0 -3.547252 0.301681 0.072920 11 6 0 -3.139289 -1.070352 0.393910 12 1 0 -2.867619 2.292385 -0.335295 13 1 0 -4.613886 0.503590 0.010752 14 1 0 -3.908697 -1.743805 0.765226 15 8 0 2.663690 1.012799 -0.646132 16 8 0 2.562555 -0.831285 1.205925 17 16 0 2.794394 -0.264110 -0.060961 18 1 0 0.274646 -1.905671 -1.437600 19 1 0 -0.529120 2.822702 0.698132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338211 0.000000 3 C 2.493300 1.489062 0.000000 4 C 3.150163 2.502810 1.336580 0.000000 5 H 2.775391 2.201253 3.423915 4.430669 0.000000 6 H 1.081947 2.126751 2.767090 3.081649 3.851406 7 C 2.469880 1.478146 2.481811 3.625783 1.086349 8 C 3.601361 2.476311 1.477469 2.463272 3.919350 9 H 3.095998 2.811021 2.140037 1.079854 4.637502 10 C 4.016838 2.809683 2.444872 3.613196 3.454478 11 C 3.591463 2.437242 2.819674 4.053112 2.145185 12 H 4.410858 3.423586 2.196752 2.743626 5.004090 13 H 5.038040 3.876550 3.455791 4.543590 4.317263 14 H 4.524594 3.450211 3.888648 5.083979 2.527441 15 O 3.241680 3.870004 3.901538 3.235989 5.533127 16 O 3.440798 3.791734 4.309045 3.951696 4.440944 17 S 2.995838 3.697497 4.151200 3.739095 4.851951 18 H 1.079162 2.130040 3.489334 4.193020 2.657965 19 H 4.192481 3.497215 2.129597 1.081132 5.372790 6 7 8 9 10 6 H 0.000000 7 C 3.463132 0.000000 8 C 3.943632 2.837836 0.000000 9 H 2.886830 4.032773 3.470991 0.000000 10 C 4.627246 2.441883 1.346310 4.530080 0.000000 11 C 4.469645 1.346883 2.439198 4.728406 1.466950 12 H 4.542461 3.922162 1.087197 3.812945 2.142765 13 H 5.621385 3.387706 2.137319 5.518498 1.087355 14 H 5.463273 2.137759 3.383799 5.744778 2.189507 15 O 2.538341 5.226242 5.313491 2.323026 6.292736 16 O 3.540461 4.569928 5.740145 3.076868 6.316412 17 S 2.683714 4.811997 5.622175 2.814868 6.368243 18 H 1.812277 2.746389 4.484380 4.057287 4.664867 19 H 4.035706 4.503754 2.735058 1.797288 3.981904 11 12 13 14 15 11 C 0.000000 12 H 3.451600 0.000000 13 H 2.190558 2.523684 0.000000 14 H 1.087844 4.311127 2.473320 0.000000 15 O 6.252661 5.685890 7.324883 7.265471 0.000000 16 O 5.764334 6.451315 7.396732 6.550115 2.615529 17 S 6.005458 6.218466 7.448297 6.914009 1.410676 18 H 3.963223 5.358412 5.639150 4.730645 3.853754 19 H 4.696956 2.611089 4.747219 5.681464 3.908558 16 17 18 19 16 O 0.000000 17 S 1.407280 0.000000 18 H 3.657466 3.307414 0.000000 19 H 4.813308 4.598954 5.250229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1140048 0.5071936 0.4523003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1382042123 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000220 0.000219 -0.000245 Rot= 1.000000 -0.000011 -0.000047 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.724829837333E-02 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=4.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=7.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.06D-07 Max=2.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.41D-08 Max=4.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.53D-09 Max=6.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075493 0.000717945 -0.000093765 2 6 -0.000495640 0.000385746 -0.000429583 3 6 -0.000763791 0.000371987 -0.000418411 4 6 -0.000524425 0.000697641 -0.001824156 5 1 -0.000005930 0.000000659 -0.000118828 6 1 0.000000362 0.000076069 0.000028112 7 6 -0.000248154 -0.000004707 -0.000683200 8 6 -0.000939590 -0.000015246 0.000909166 9 1 -0.000053609 0.000089616 -0.000265523 10 6 -0.000664026 -0.000286509 0.001048284 11 6 -0.000240419 -0.000357601 0.000030823 12 1 -0.000108998 -0.000008691 0.000142248 13 1 -0.000049341 -0.000038221 0.000161281 14 1 0.000007158 -0.000059991 -0.000008520 15 8 0.001102209 -0.000454665 0.000346002 16 8 0.000789688 -0.000498927 0.000351262 17 16 0.002284065 -0.000744255 0.000986289 18 1 0.000024541 0.000070030 -0.000010397 19 1 -0.000038608 0.000059120 -0.000151082 ------------------------------------------------------------------- Cartesian Forces: Max 0.002284065 RMS 0.000586752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.006427003 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 14.13641 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082672 -0.869424 -1.180403 2 6 0 -0.889547 -0.495664 -0.340054 3 6 0 -1.190130 0.924230 -0.007314 4 6 0 -0.285353 1.809317 0.422607 5 1 0 -1.503016 -2.456639 0.448639 6 1 0 0.691213 -0.157481 -1.722098 7 6 0 -1.860626 -1.455100 0.226468 8 6 0 -2.625869 1.256708 -0.110174 9 1 0 0.766340 1.594866 0.542615 10 6 0 -3.552795 0.299352 0.081846 11 6 0 -3.141350 -1.073407 0.394226 12 1 0 -2.879144 2.292800 -0.321193 13 1 0 -4.620050 0.500263 0.027011 14 1 0 -3.908295 -1.750224 0.764598 15 8 0 2.670533 1.009930 -0.643878 16 8 0 2.567592 -0.834500 1.208175 17 16 0 2.801604 -0.266457 -0.057800 18 1 0 0.277160 -1.898943 -1.438801 19 1 0 -0.533034 2.828955 0.682872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338317 0.000000 3 C 2.492660 1.489014 0.000000 4 C 3.143364 2.501927 1.336724 0.000000 5 H 2.772622 2.200864 3.425793 4.436412 0.000000 6 H 1.081951 2.126786 2.765870 3.069485 3.848748 7 C 2.469556 1.477991 2.483028 3.629928 1.086427 8 C 3.605832 2.477593 1.477318 2.463178 3.919440 9 H 3.083653 2.809161 2.140082 1.080023 4.644727 10 C 4.021931 2.811216 2.445528 3.615562 3.454217 11 C 3.593797 2.437943 2.821178 4.058031 2.144862 12 H 4.417041 3.425548 2.196422 2.741303 5.004351 13 H 5.044748 3.878564 3.456194 4.545296 4.317053 14 H 4.526218 3.450654 3.890626 5.090481 2.526701 15 O 3.242970 3.877279 3.913730 3.242480 5.534365 16 O 3.446934 3.803108 4.323311 3.968146 4.447254 17 S 3.002732 3.709016 4.165840 3.750857 4.856246 18 H 1.079122 2.130174 3.488897 4.187177 2.653767 19 H 4.186752 3.496652 2.129815 1.081085 5.378962 6 7 8 9 10 6 H 0.000000 7 C 3.463034 0.000000 8 C 3.949844 2.837751 0.000000 9 H 2.864488 4.037721 3.470961 0.000000 10 C 4.634060 2.441814 1.346325 4.532724 0.000000 11 C 4.472839 1.346881 2.439174 4.734104 1.466743 12 H 4.551248 3.922253 1.087274 3.810883 2.142447 13 H 5.630411 3.387869 2.137237 5.520616 1.087385 14 H 5.465890 2.137669 3.384003 5.752487 2.189359 15 O 2.538330 5.231183 5.328942 2.318592 6.305665 16 O 3.544807 4.577991 5.751803 3.096659 6.325612 17 S 2.689891 4.819758 5.637396 2.822644 6.381068 18 H 1.812288 2.745950 4.488982 4.046234 4.670484 19 H 4.025104 4.508208 2.735113 1.797504 3.984856 11 12 13 14 15 11 C 0.000000 12 H 3.451365 0.000000 13 H 2.190397 2.522932 0.000000 14 H 1.087870 4.310932 2.472918 0.000000 15 O 6.260666 5.705155 7.339104 7.272086 0.000000 16 O 5.771621 6.464201 7.405332 6.555335 2.615840 17 S 6.014499 6.236190 7.461635 6.921029 1.410613 18 H 3.965817 5.364886 5.646898 4.732347 3.849894 19 H 4.702665 2.607651 4.749385 5.689284 3.915604 16 17 18 19 16 O 0.000000 17 S 1.407170 0.000000 18 H 3.658633 3.308322 0.000000 19 H 4.828118 4.609770 5.245086 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129191 0.5053058 0.4505668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.9684338129 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000217 0.000218 -0.000249 Rot= 1.000000 -0.000010 -0.000048 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751734147548E-02 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.20D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=4.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.97D-07 Max=7.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.06D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.41D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.52D-09 Max=6.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076440 0.000700633 -0.000105829 2 6 -0.000483511 0.000378941 -0.000434151 3 6 -0.000742762 0.000367268 -0.000423115 4 6 -0.000521333 0.000684630 -0.001821216 5 1 -0.000006074 0.000001261 -0.000118520 6 1 0.000000189 0.000073842 0.000026042 7 6 -0.000240248 -0.000001743 -0.000681154 8 6 -0.000905636 -0.000015296 0.000902955 9 1 -0.000054935 0.000087770 -0.000263411 10 6 -0.000635140 -0.000279514 0.001049772 11 6 -0.000224812 -0.000346693 0.000034847 12 1 -0.000104951 -0.000009153 0.000141429 13 1 -0.000045874 -0.000037518 0.000161684 14 1 0.000008101 -0.000058302 -0.000007901 15 8 0.001038489 -0.000443075 0.000359375 16 8 0.000786095 -0.000505546 0.000350787 17 16 0.002223579 -0.000724016 0.000990878 18 1 0.000023493 0.000068307 -0.000011090 19 1 -0.000038230 0.000058204 -0.000151382 ------------------------------------------------------------------- Cartesian Forces: Max 0.002223579 RMS 0.000576715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.006585745 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 14.36444 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082043 -0.863463 -1.181407 2 6 0 -0.893710 -0.492397 -0.343792 3 6 0 -1.196692 0.926964 -0.011165 4 6 0 -0.289638 1.815552 0.407030 5 1 0 -1.503209 -2.457475 0.436644 6 1 0 0.691500 -0.149720 -1.719701 7 6 0 -1.862541 -1.455134 0.220570 8 6 0 -2.633727 1.256567 -0.102408 9 1 0 0.763964 1.603743 0.516074 10 6 0 -3.558170 0.297053 0.090915 11 6 0 -3.143312 -1.076413 0.394582 12 1 0 -2.890442 2.293187 -0.306966 13 1 0 -4.625999 0.496975 0.043555 14 1 0 -3.907790 -1.756563 0.764025 15 8 0 2.677068 1.007093 -0.641505 16 8 0 2.572680 -0.837803 1.210454 17 16 0 2.808726 -0.268772 -0.054578 18 1 0 0.279597 -1.892286 -1.440090 19 1 0 -0.536965 2.835208 0.667364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338426 0.000000 3 C 2.492039 1.488967 0.000000 4 C 3.136622 2.501052 1.336871 0.000000 5 H 2.769835 2.200477 3.427668 4.442115 0.000000 6 H 1.081955 2.126839 2.764708 3.057435 3.846076 7 C 2.469215 1.477837 2.484240 3.634031 1.086505 8 C 3.610287 2.478870 1.477170 2.463076 3.919534 9 H 3.071410 2.807321 2.140136 1.080199 4.651867 10 C 4.027003 2.812747 2.446177 3.617882 3.453956 11 C 3.596110 2.438643 2.822672 4.062889 2.144537 12 H 4.423207 3.427503 2.196099 2.738998 5.004614 13 H 5.051434 3.880577 3.456592 4.546954 4.316840 14 H 4.527814 3.451094 3.892594 5.096908 2.525958 15 O 3.244168 3.884271 3.925528 3.248750 5.535373 16 O 3.453250 3.814557 4.337618 3.984802 4.453649 17 S 3.009685 3.720441 4.180317 3.762625 4.860504 18 H 1.079083 2.130307 3.488470 4.181380 2.649522 19 H 4.181064 3.496092 2.130033 1.081038 5.385105 6 7 8 9 10 6 H 0.000000 7 C 3.462930 0.000000 8 C 3.956060 2.837669 0.000000 9 H 2.842283 4.042596 3.470929 0.000000 10 C 4.640865 2.441747 1.346342 4.535310 0.000000 11 C 4.476018 1.346879 2.439153 4.739704 1.466536 12 H 4.560035 3.922345 1.087350 3.808859 2.142130 13 H 5.639422 3.388032 2.137156 5.522672 1.087415 14 H 5.468483 2.137579 3.384212 5.760071 2.189212 15 O 2.538347 5.235818 5.343913 2.314292 6.318132 16 O 3.549382 4.586083 5.763390 3.116852 6.334713 17 S 2.696193 4.827411 5.652366 2.830726 6.393645 18 H 1.812287 2.745478 4.493564 4.035270 4.676070 19 H 4.014598 4.512628 2.735154 1.797724 3.987757 11 12 13 14 15 11 C 0.000000 12 H 3.451133 0.000000 13 H 2.190235 2.522182 0.000000 14 H 1.087897 4.310742 2.472515 0.000000 15 O 6.268277 5.723908 7.352844 7.278301 0.000000 16 O 5.778854 6.476988 7.413789 6.560481 2.616160 17 S 6.023353 6.253627 7.474700 6.927858 1.410550 18 H 3.968372 5.371341 5.654612 4.733999 3.846037 19 H 4.708315 2.604219 4.751491 5.697031 3.922391 16 17 18 19 16 O 0.000000 17 S 1.407061 0.000000 18 H 3.659993 3.309371 0.000000 19 H 4.843125 4.620557 5.239975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1116572 0.5034593 0.4488714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8008211958 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000214 0.000216 -0.000253 Rot= 1.000000 -0.000009 -0.000049 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778237588304E-02 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.73D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=7.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.40D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.50D-09 Max=6.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077892 0.000682472 -0.000118256 2 6 -0.000471478 0.000371648 -0.000438476 3 6 -0.000721526 0.000362053 -0.000427353 4 6 -0.000518198 0.000670607 -0.001815449 5 1 -0.000006289 0.000001859 -0.000118100 6 1 -0.000000011 0.000071534 0.000023925 7 6 -0.000232809 0.000001136 -0.000678488 8 6 -0.000871153 -0.000015270 0.000895532 9 1 -0.000056191 0.000085806 -0.000260878 10 6 -0.000605995 -0.000272120 0.001050192 11 6 -0.000209513 -0.000335407 0.000039008 12 1 -0.000100811 -0.000009590 0.000140408 13 1 -0.000042352 -0.000036769 0.000161915 14 1 0.000008983 -0.000056550 -0.000007237 15 8 0.000975401 -0.000431259 0.000371773 16 8 0.000782090 -0.000511042 0.000350150 17 16 0.002163262 -0.000702795 0.000994603 18 1 0.000022359 0.000066497 -0.000011839 19 1 -0.000037877 0.000057190 -0.000151429 ------------------------------------------------------------------- Cartesian Forces: Max 0.002163262 RMS 0.000566494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.006746590 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 14.59248 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081388 -0.857569 -1.182537 2 6 0 -0.897831 -0.489145 -0.347628 3 6 0 -1.203172 0.929687 -0.015112 4 6 0 -0.293956 1.821764 0.391269 5 1 0 -1.503417 -2.458281 0.424503 6 1 0 0.691762 -0.142086 -1.717478 7 6 0 -1.864419 -1.455144 0.214603 8 6 0 -2.641408 1.256424 -0.094588 9 1 0 0.761428 1.612564 0.489355 10 6 0 -3.563373 0.294785 0.100128 11 6 0 -3.145175 -1.079367 0.394983 12 1 0 -2.901504 2.293548 -0.292620 13 1 0 -4.631726 0.493728 0.060386 14 1 0 -3.907185 -1.762815 0.763513 15 8 0 2.683293 1.004290 -0.639017 16 8 0 2.577822 -0.841191 1.212765 17 16 0 2.815763 -0.271053 -0.051293 18 1 0 0.281948 -1.885706 -1.441477 19 1 0 -0.540919 2.841455 0.651617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338536 0.000000 3 C 2.491437 1.488920 0.000000 4 C 3.129948 2.500187 1.337019 0.000000 5 H 2.767031 2.200095 3.429538 4.447773 0.000000 6 H 1.081959 2.126910 2.763607 3.045514 3.843391 7 C 2.468858 1.477684 2.485445 3.638089 1.086583 8 C 3.614723 2.480142 1.477023 2.462966 3.919632 9 H 3.059286 2.805505 2.140201 1.080380 4.658917 10 C 4.032050 2.814275 2.446820 3.620154 3.453695 11 C 3.598398 2.439342 2.824155 4.067681 2.144212 12 H 4.429349 3.429448 2.195783 2.736712 5.004877 13 H 5.058093 3.882588 3.456985 4.548562 4.316625 14 H 4.529381 3.451534 3.894549 5.103254 2.525213 15 O 3.245280 3.890978 3.936932 3.254806 5.536155 16 O 3.459758 3.826085 4.351966 4.001661 4.460140 17 S 3.016707 3.731777 4.194630 3.774400 4.864737 18 H 1.079046 2.130438 3.488056 4.175638 2.645232 19 H 4.175424 3.495536 2.130250 1.080991 5.391213 6 7 8 9 10 6 H 0.000000 7 C 3.462820 0.000000 8 C 3.962275 2.837590 0.000000 9 H 2.820242 4.047393 3.470896 0.000000 10 C 4.647657 2.441680 1.346359 4.537834 0.000000 11 C 4.479182 1.346878 2.439135 4.745202 1.466330 12 H 4.568817 3.922438 1.087425 3.806875 2.141816 13 H 5.648414 3.388196 2.137074 5.524664 1.087445 14 H 5.471050 2.137489 3.384426 5.767521 2.189065 15 O 2.538396 5.240150 5.358397 2.310149 6.330132 16 O 3.554194 4.594211 5.774905 3.137439 6.343712 17 S 2.702626 4.834964 5.667079 2.839121 6.405972 18 H 1.812273 2.744973 4.498122 4.024414 4.681621 19 H 4.004202 4.517012 2.735178 1.797946 3.990600 11 12 13 14 15 11 C 0.000000 12 H 3.450903 0.000000 13 H 2.190072 2.521435 0.000000 14 H 1.087923 4.310557 2.472111 0.000000 15 O 6.275494 5.742137 7.366094 7.284118 0.000000 16 O 5.786034 6.489668 7.422100 6.565557 2.616490 17 S 6.032024 6.270770 7.487487 6.934501 1.410485 18 H 3.970886 5.377769 5.662286 4.735601 3.842197 19 H 4.713900 2.600797 4.753533 5.704697 3.928926 16 17 18 19 16 O 0.000000 17 S 1.406953 0.000000 18 H 3.661564 3.310579 0.000000 19 H 4.858324 4.631318 5.234902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1102135 0.5016533 0.4472138 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.6352839181 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000211 0.000215 -0.000257 Rot= 1.000000 -0.000008 -0.000050 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.804325222089E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.73D-06 Max=4.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.94D-07 Max=7.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.39D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.48D-09 Max=6.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079819 0.000663478 -0.000130996 2 6 -0.000459525 0.000363875 -0.000442516 3 6 -0.000700081 0.000356345 -0.000431072 4 6 -0.000514949 0.000655604 -0.001806765 5 1 -0.000006572 0.000002451 -0.000117561 6 1 -0.000000241 0.000069149 0.000021766 7 6 -0.000225839 0.000003925 -0.000675167 8 6 -0.000836184 -0.000015163 0.000886858 9 1 -0.000057365 0.000083731 -0.000257925 10 6 -0.000576626 -0.000264354 0.001049458 11 6 -0.000194535 -0.000323762 0.000043278 12 1 -0.000096583 -0.000009998 0.000139179 13 1 -0.000038780 -0.000035973 0.000161961 14 1 0.000009805 -0.000054736 -0.000006530 15 8 0.000912946 -0.000419251 0.000383169 16 8 0.000777661 -0.000515383 0.000349319 17 16 0.002103085 -0.000680623 0.000997396 18 1 0.000021144 0.000064601 -0.000012641 19 1 -0.000037544 0.000056083 -0.000151212 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103085 RMS 0.000556069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.006909673 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 14.82051 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080701 -0.851749 -1.183799 2 6 0 -0.901913 -0.485912 -0.351566 3 6 0 -1.209566 0.932395 -0.019153 4 6 0 -0.298310 1.827947 0.375333 5 1 0 -1.503647 -2.459057 0.412218 6 1 0 0.691996 -0.134589 -1.715439 7 6 0 -1.866263 -1.455130 0.208567 8 6 0 -2.648909 1.256281 -0.086719 9 1 0 0.758730 1.621320 0.462482 10 6 0 -3.568400 0.292552 0.109484 11 6 0 -3.146940 -1.082266 0.395429 12 1 0 -2.912318 2.293883 -0.278167 13 1 0 -4.637223 0.490528 0.077504 14 1 0 -3.906484 -1.768975 0.763067 15 8 0 2.689207 1.001521 -0.636414 16 8 0 2.583020 -0.844661 1.215108 17 16 0 2.822717 -0.273297 -0.047945 18 1 0 0.284203 -1.879211 -1.442971 19 1 0 -0.544901 2.847688 0.635644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338648 0.000000 3 C 2.490855 1.488874 0.000000 4 C 3.123349 2.499333 1.337169 0.000000 5 H 2.764212 2.199716 3.431401 4.453381 0.000000 6 H 1.081962 2.126998 2.762567 3.033739 3.840693 7 C 2.468486 1.477533 2.486641 3.642099 1.086661 8 C 3.619136 2.481406 1.476880 2.462846 3.919732 9 H 3.047300 2.803718 2.140276 1.080566 4.665871 10 C 4.037071 2.815799 2.447456 3.622375 3.453434 11 C 3.600662 2.440039 2.825625 4.072400 2.143886 12 H 4.435464 3.431382 2.195474 2.734447 5.005140 13 H 5.064721 3.884595 3.457372 4.550117 4.316408 14 H 4.530920 3.451971 3.896490 5.109511 2.524466 15 O 3.246312 3.897401 3.947939 3.260654 5.536719 16 O 3.466468 3.837697 4.366352 4.018720 4.466738 17 S 3.023810 3.743028 4.208780 3.786185 4.868955 18 H 1.079009 2.130567 3.487654 4.169960 2.640900 19 H 4.169842 3.494986 2.130466 1.080944 5.397282 6 7 8 9 10 6 H 0.000000 7 C 3.462704 0.000000 8 C 3.968487 2.837513 0.000000 9 H 2.798393 4.052112 3.470861 0.000000 10 C 4.654434 2.441614 1.346378 4.540295 0.000000 11 C 4.482330 1.346877 2.439120 4.750593 1.466124 12 H 4.577587 3.922530 1.087499 3.804931 2.141505 13 H 5.657383 3.388360 2.136994 5.526591 1.087474 14 H 5.473593 2.137397 3.384643 5.774831 2.188919 15 O 2.538482 5.244181 5.372387 2.306179 6.341659 16 O 3.559252 4.602381 5.786345 3.158407 6.352607 17 S 2.709197 4.842424 5.681532 2.847833 6.418048 18 H 1.812247 2.744435 4.502651 4.013682 4.687133 19 H 3.993930 4.521353 2.735184 1.798171 3.993382 11 12 13 14 15 11 C 0.000000 12 H 3.450676 0.000000 13 H 2.189909 2.520692 0.000000 14 H 1.087949 4.310377 2.471706 0.000000 15 O 6.282315 5.759828 7.378846 7.289535 0.000000 16 O 5.793166 6.502235 7.430261 6.570567 2.616829 17 S 6.040515 6.287611 7.499992 6.940961 1.410419 18 H 3.973358 5.384165 5.669915 4.737152 3.838384 19 H 4.719412 2.597386 4.755504 5.712272 3.935215 16 17 18 19 16 O 0.000000 17 S 1.406845 0.000000 18 H 3.663364 3.311965 0.000000 19 H 4.873716 4.642057 5.229878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1085826 0.4998868 0.4455938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.4717414362 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000209 0.000213 -0.000261 Rot= 1.000000 -0.000007 -0.000050 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.829981286080E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.73D-06 Max=4.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.91D-07 Max=7.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.39D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.46D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082197 0.000643682 -0.000143996 2 6 -0.000447649 0.000355630 -0.000446222 3 6 -0.000678438 0.000350148 -0.000434227 4 6 -0.000511515 0.000639660 -0.001795089 5 1 -0.000006921 0.000003038 -0.000116895 6 1 -0.000000489 0.000066693 0.000019573 7 6 -0.000219328 0.000006616 -0.000671151 8 6 -0.000800785 -0.000014974 0.000876905 9 1 -0.000058448 0.000081553 -0.000254555 10 6 -0.000547077 -0.000256223 0.001047485 11 6 -0.000179887 -0.000311781 0.000047634 12 1 -0.000092276 -0.000010376 0.000137736 13 1 -0.000035162 -0.000035133 0.000161806 14 1 0.000010565 -0.000052865 -0.000005783 15 8 0.000851142 -0.000407082 0.000393532 16 8 0.000772800 -0.000518546 0.000348270 17 16 0.002043039 -0.000657545 0.000999190 18 1 0.000019853 0.000062623 -0.000013493 19 1 -0.000037226 0.000054882 -0.000150721 ------------------------------------------------------------------- Cartesian Forces: Max 0.002043039 RMS 0.000545425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.007075664 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 15.04854 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079976 -0.846008 -1.185202 2 6 0 -0.905957 -0.482701 -0.355608 3 6 0 -1.215875 0.935086 -0.023290 4 6 0 -0.302703 1.834095 0.359232 5 1 0 -1.503907 -2.459804 0.399789 6 1 0 0.692198 -0.127235 -1.713591 7 6 0 -1.868077 -1.455093 0.202462 8 6 0 -2.656223 1.256138 -0.078806 9 1 0 0.755867 1.630005 0.435475 10 6 0 -3.573246 0.290357 0.118983 11 6 0 -3.148609 -1.085108 0.395925 12 1 0 -2.922876 2.294193 -0.263614 13 1 0 -4.642483 0.487378 0.094907 14 1 0 -3.905687 -1.775037 0.762694 15 8 0 2.694805 0.998788 -0.633698 16 8 0 2.588275 -0.848209 1.217484 17 16 0 2.829590 -0.275501 -0.044533 18 1 0 0.286351 -1.872807 -1.444581 19 1 0 -0.548916 2.853900 0.619454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338761 0.000000 3 C 2.490294 1.488827 0.000000 4 C 3.116837 2.498492 1.337320 0.000000 5 H 2.761380 2.199341 3.433254 4.458936 0.000000 6 H 1.081964 2.127104 2.761591 3.022125 3.837985 7 C 2.468098 1.477384 2.487828 3.646057 1.086739 8 C 3.623523 2.482662 1.476740 2.462716 3.919835 9 H 3.035467 2.801963 2.140360 1.080757 4.672728 10 C 4.042061 2.817319 2.448084 3.624542 3.453172 11 C 3.602900 2.440734 2.827081 4.077043 2.143559 12 H 4.441543 3.433302 2.195172 2.732203 5.005403 13 H 5.071314 3.886598 3.457754 4.551617 4.316189 14 H 4.532428 3.452407 3.898414 5.115674 2.523718 15 O 3.247269 3.903541 3.958545 3.266298 5.537069 16 O 3.473393 3.849398 4.380778 4.035976 4.473457 17 S 3.031003 3.754199 4.222766 3.797984 4.873171 18 H 1.078974 2.130693 3.487265 4.164355 2.636530 19 H 4.164326 3.494444 2.130681 1.080897 5.403305 6 7 8 9 10 6 H 0.000000 7 C 3.462582 0.000000 8 C 3.974690 2.837438 0.000000 9 H 2.776766 4.056748 3.470824 0.000000 10 C 4.661193 2.441549 1.346397 4.542691 0.000000 11 C 4.485462 1.346877 2.439108 4.755873 1.465918 12 H 4.586339 3.922622 1.087573 3.803028 2.141196 13 H 5.666325 3.388523 2.136913 5.528451 1.087504 14 H 5.476110 2.137306 3.384864 5.781995 2.188774 15 O 2.538608 5.247913 5.385874 2.302401 6.352706 16 O 3.564563 4.610602 5.797707 3.179748 6.361397 17 S 2.715913 4.849796 5.695721 2.856866 6.429871 18 H 1.812209 2.743866 4.507148 4.003092 4.692600 19 H 3.983796 4.525648 2.735170 1.798396 3.996098 11 12 13 14 15 11 C 0.000000 12 H 3.450452 0.000000 13 H 2.189745 2.519954 0.000000 14 H 1.087975 4.310204 2.471301 0.000000 15 O 6.288738 5.776970 7.391090 7.294554 0.000000 16 O 5.800251 6.514685 7.438268 6.575514 2.617178 17 S 6.048828 6.304140 7.512210 6.947243 1.410352 18 H 3.975787 5.390520 5.677491 4.738650 3.834610 19 H 4.724844 2.593987 4.757402 5.719746 3.941264 16 17 18 19 16 O 0.000000 17 S 1.406738 0.000000 18 H 3.665411 3.313546 0.000000 19 H 4.889297 4.652777 5.224909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1067596 0.4981589 0.4440112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3101158349 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000206 0.000211 -0.000265 Rot= 1.000000 -0.000006 -0.000051 -0.000039 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.855189429188E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.27D-05 Max=6.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.73D-06 Max=4.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.89D-07 Max=7.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.45D-09 Max=6.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084987 0.000623129 -0.000157191 2 6 -0.000435851 0.000346927 -0.000449550 3 6 -0.000656614 0.000343472 -0.000436771 4 6 -0.000507824 0.000622817 -0.001780372 5 1 -0.000007333 0.000003619 -0.000116095 6 1 -0.000000762 0.000064172 0.000017352 7 6 -0.000213265 0.000009202 -0.000666403 8 6 -0.000765024 -0.000014705 0.000865657 9 1 -0.000059428 0.000079282 -0.000250779 10 6 -0.000517401 -0.000247744 0.001044194 11 6 -0.000165583 -0.000299498 0.000052046 12 1 -0.000087899 -0.000010722 0.000136076 13 1 -0.000031507 -0.000034252 0.000161438 14 1 0.000011263 -0.000050941 -0.000005001 15 8 0.000790018 -0.000394791 0.000402839 16 8 0.000767501 -0.000520520 0.000346977 17 16 0.001983125 -0.000633609 0.000999920 18 1 0.000018491 0.000060569 -0.000014390 19 1 -0.000036918 0.000053592 -0.000149946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983125 RMS 0.000534551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.007245540 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 15.27657 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079208 -0.840352 -1.186752 2 6 0 -0.909966 -0.479515 -0.359758 3 6 0 -1.222096 0.937758 -0.027522 4 6 0 -0.307136 1.840203 0.342979 5 1 0 -1.504204 -2.460521 0.387217 6 1 0 0.692364 -0.120032 -1.711944 7 6 0 -1.869866 -1.455032 0.196288 8 6 0 -2.663346 1.255996 -0.070854 9 1 0 0.752837 1.638611 0.408357 10 6 0 -3.577908 0.288201 0.128623 11 6 0 -3.150181 -1.087889 0.396473 12 1 0 -2.933167 2.294477 -0.248972 13 1 0 -4.647499 0.484282 0.112597 14 1 0 -3.904799 -1.780995 0.762400 15 8 0 2.700086 0.996089 -0.630871 16 8 0 2.593590 -0.851834 1.219894 17 16 0 2.836383 -0.277662 -0.041056 18 1 0 0.288383 -1.866501 -1.446317 19 1 0 -0.552969 2.860086 0.603062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338876 0.000000 3 C 2.489756 1.488781 0.000000 4 C 3.110421 2.497666 1.337471 0.000000 5 H 2.758535 2.198971 3.435097 4.464432 0.000000 6 H 1.081965 2.127228 2.760681 3.010686 3.835268 7 C 2.467695 1.477237 2.489004 3.649961 1.086817 8 C 3.627879 2.483909 1.476602 2.462576 3.919940 9 H 3.023807 2.800244 2.140454 1.080952 4.679483 10 C 4.047017 2.818833 2.448705 3.626652 3.452910 11 C 3.605112 2.441428 2.828521 4.081604 2.143232 12 H 4.447583 3.435207 2.194878 2.729983 5.005664 13 H 5.077866 3.888596 3.458130 4.553059 4.315968 14 H 4.533907 3.452841 3.900319 5.121735 2.522969 15 O 3.248157 3.909397 3.968746 3.271743 5.537212 16 O 3.480545 3.861195 4.395241 4.053426 4.480307 17 S 3.038298 3.765295 4.236589 3.809797 4.877396 18 H 1.078939 2.130817 3.486890 4.158832 2.632124 19 H 4.158885 3.493909 2.130894 1.080850 5.409278 6 7 8 9 10 6 H 0.000000 7 C 3.462455 0.000000 8 C 3.980882 2.837366 0.000000 9 H 2.755387 4.061301 3.470784 0.000000 10 C 4.667930 2.441485 1.346417 4.545020 0.000000 11 C 4.488577 1.346876 2.439097 4.761039 1.465714 12 H 4.595065 3.922713 1.087646 3.801166 2.140890 13 H 5.675235 3.388685 2.136834 5.530242 1.087534 14 H 5.478602 2.137215 3.385089 5.789008 2.188630 15 O 2.538778 5.251347 5.398850 2.298828 6.363266 16 O 3.570136 4.618881 5.808989 3.201450 6.370082 17 S 2.722781 4.857089 5.709643 2.866224 6.441438 18 H 1.812157 2.743264 4.511607 3.992661 4.698020 19 H 3.973816 4.529892 2.735134 1.798622 3.998742 11 12 13 14 15 11 C 0.000000 12 H 3.450231 0.000000 13 H 2.189581 2.519221 0.000000 14 H 1.088001 4.310036 2.470896 0.000000 15 O 6.294762 5.793548 7.402817 7.299172 0.000000 16 O 5.807294 6.527012 7.446119 6.580403 2.617535 17 S 6.056968 6.320351 7.524139 6.953351 1.410284 18 H 3.978170 5.396829 5.685009 4.740097 3.830886 19 H 4.730190 2.590601 4.759220 5.727109 3.947081 16 17 18 19 16 O 0.000000 17 S 1.406633 0.000000 18 H 3.667725 3.315339 0.000000 19 H 4.905065 4.663482 5.220005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1047394 0.4964686 0.4424656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.1503328283 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000204 0.000209 -0.000269 Rot= 1.000000 -0.000005 -0.000052 -0.000039 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.879932953035E-02 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.29D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.73D-06 Max=4.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=7.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.04D-07 Max=2.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.37D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.43D-09 Max=6.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088158 0.000601878 -0.000170518 2 6 -0.000424128 0.000337785 -0.000452453 3 6 -0.000634631 0.000336331 -0.000438657 4 6 -0.000503806 0.000605123 -0.001762588 5 1 -0.000007805 0.000004193 -0.000115157 6 1 -0.000001058 0.000061596 0.000015115 7 6 -0.000207639 0.000011678 -0.000660893 8 6 -0.000728980 -0.000014353 0.000853106 9 1 -0.000060298 0.000076924 -0.000246607 10 6 -0.000487661 -0.000238945 0.001039511 11 6 -0.000151639 -0.000286944 0.000056486 12 1 -0.000083464 -0.000011035 0.000134198 13 1 -0.000027822 -0.000033331 0.000160841 14 1 0.000011899 -0.000048969 -0.000004185 15 8 0.000729612 -0.000382419 0.000411067 16 8 0.000761763 -0.000521292 0.000345418 17 16 0.001923361 -0.000608878 0.000999525 18 1 0.000017064 0.000058443 -0.000015329 19 1 -0.000036611 0.000052214 -0.000148880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001923361 RMS 0.000523443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.007420399 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 15.50461 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078391 -0.834787 -1.188458 2 6 0 -0.913941 -0.476356 -0.364018 3 6 0 -1.228229 0.940408 -0.031849 4 6 0 -0.311612 1.846265 0.326583 5 1 0 -1.504547 -2.461208 0.374502 6 1 0 0.692491 -0.112987 -1.710507 7 6 0 -1.871633 -1.454947 0.190045 8 6 0 -2.670273 1.255855 -0.062867 9 1 0 0.749639 1.647132 0.381148 10 6 0 -3.582381 0.286090 0.138404 11 6 0 -3.151660 -1.090606 0.397074 12 1 0 -2.943181 2.294738 -0.234251 13 1 0 -4.652263 0.481245 0.130569 14 1 0 -3.903821 -1.786842 0.762190 15 8 0 2.705047 0.993427 -0.627933 16 8 0 2.598969 -0.855531 1.222340 17 16 0 2.843100 -0.279777 -0.037512 18 1 0 0.290289 -1.860300 -1.448190 19 1 0 -0.557064 2.866238 0.586480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338991 0.000000 3 C 2.489241 1.488735 0.000000 4 C 3.104109 2.496857 1.337624 0.000000 5 H 2.755682 2.198606 3.436927 4.469868 0.000000 6 H 1.081966 2.127368 2.759837 2.999438 3.832543 7 C 2.467278 1.477092 2.490167 3.653807 1.086894 8 C 3.632203 2.485146 1.476469 2.462425 3.920047 9 H 3.012334 2.798566 2.140557 1.081150 4.686135 10 C 4.051936 2.820341 2.449316 3.628703 3.452649 11 C 3.607296 2.442120 2.829943 4.086080 2.142905 12 H 4.453576 3.437094 2.194592 2.727786 5.005924 13 H 5.084374 3.890587 3.458500 4.554443 4.315745 14 H 4.535356 3.453274 3.902203 5.127688 2.522219 15 O 3.248980 3.914969 3.978541 3.276990 5.537152 16 O 3.487934 3.873092 4.409743 4.071065 4.487301 17 S 3.045706 3.776321 4.250248 3.821627 4.881642 18 H 1.078906 2.130939 3.486530 4.153400 2.627686 19 H 4.153528 3.493385 2.131106 1.080804 5.415195 6 7 8 9 10 6 H 0.000000 7 C 3.462324 0.000000 8 C 3.987058 2.837294 0.000000 9 H 2.734283 4.065769 3.470741 0.000000 10 C 4.674641 2.441421 1.346438 4.547280 0.000000 11 C 4.491674 1.346876 2.439089 4.766088 1.465511 12 H 4.603758 3.922803 1.087717 3.799346 2.140588 13 H 5.684107 3.388847 2.136755 5.531964 1.087563 14 H 5.481068 2.137123 3.385316 5.795866 2.188488 15 O 2.538995 5.254485 5.411306 2.295473 6.373331 16 O 3.575978 4.627225 5.820191 3.223500 6.378660 17 S 2.729807 4.864310 5.723294 2.875906 6.452748 18 H 1.812093 2.742632 4.516024 3.982407 4.703387 19 H 3.964003 4.534081 2.735075 1.798847 4.001310 11 12 13 14 15 11 C 0.000000 12 H 3.450013 0.000000 13 H 2.189418 2.518494 0.000000 14 H 1.088026 4.309875 2.470492 0.000000 15 O 6.300384 5.809550 7.414018 7.303388 0.000000 16 O 5.814298 6.539211 7.453811 6.585238 2.617901 17 S 6.064936 6.336236 7.535773 6.959290 1.410214 18 H 3.980508 5.403084 5.692463 4.741491 3.827223 19 H 4.735442 2.587231 4.760956 5.734354 3.952668 16 17 18 19 16 O 0.000000 17 S 1.406528 0.000000 18 H 3.670326 3.317365 0.000000 19 H 4.921019 4.674173 5.215175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1025179 0.4948150 0.4409568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.9923225755 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000202 0.000207 -0.000272 Rot= 1.000000 -0.000004 -0.000053 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.904195068500E-02 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=6.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=4.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=7.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.04D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.37D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.41D-09 Max=6.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091670 0.000580000 -0.000183902 2 6 -0.000412487 0.000328226 -0.000454885 3 6 -0.000612518 0.000328742 -0.000439840 4 6 -0.000499389 0.000586632 -0.001741739 5 1 -0.000008331 0.000004759 -0.000114075 6 1 -0.000001376 0.000058975 0.000012870 7 6 -0.000202438 0.000014038 -0.000654591 8 6 -0.000692745 -0.000013923 0.000839260 9 1 -0.000061050 0.000074489 -0.000242057 10 6 -0.000457926 -0.000229852 0.001033369 11 6 -0.000138069 -0.000274160 0.000060922 12 1 -0.000078985 -0.000011311 0.000132101 13 1 -0.000024118 -0.000032373 0.000160003 14 1 0.000012473 -0.000046955 -0.000003341 15 8 0.000669980 -0.000370013 0.000418197 16 8 0.000755591 -0.000520859 0.000343571 17 16 0.001863776 -0.000583421 0.000997958 18 1 0.000015581 0.000056255 -0.000016304 19 1 -0.000036297 0.000050752 -0.000147518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001863776 RMS 0.000512099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.007601134 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 15.73264 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077520 -0.829318 -1.190326 2 6 0 -0.917885 -0.473226 -0.368391 3 6 0 -1.234272 0.943034 -0.036271 4 6 0 -0.316132 1.852275 0.310058 5 1 0 -1.504942 -2.461867 0.361647 6 1 0 0.692575 -0.106106 -1.709287 7 6 0 -1.873382 -1.454839 0.183733 8 6 0 -2.676999 1.255717 -0.054851 9 1 0 0.746272 1.655562 0.353869 10 6 0 -3.586662 0.284024 0.148324 11 6 0 -3.153045 -1.093256 0.397732 12 1 0 -2.952909 2.294976 -0.219462 13 1 0 -4.656767 0.478270 0.148822 14 1 0 -3.902757 -1.792575 0.762071 15 8 0 2.709682 0.990800 -0.624887 16 8 0 2.604414 -0.859299 1.224822 17 16 0 2.849742 -0.281845 -0.033902 18 1 0 0.292058 -1.854210 -1.450211 19 1 0 -0.561204 2.872348 0.569724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339108 0.000000 3 C 2.488749 1.488690 0.000000 4 C 3.097911 2.496068 1.337776 0.000000 5 H 2.752821 2.198245 3.438742 4.475237 0.000000 6 H 1.081966 2.127524 2.759061 2.988394 3.829812 7 C 2.466847 1.476949 2.491317 3.657593 1.086971 8 C 3.636489 2.486370 1.476339 2.462262 3.920155 9 H 3.001067 2.796930 2.140669 1.081350 4.692680 10 C 4.056814 2.821842 2.449920 3.630694 3.452387 11 C 3.609451 2.442810 2.831347 4.090467 2.142578 12 H 4.459517 3.438961 2.194315 2.725614 5.006181 13 H 5.090833 3.892570 3.458864 4.555766 4.315519 14 H 4.536774 3.453706 3.904064 5.133529 2.521469 15 O 3.249743 3.920255 3.987922 3.282043 5.536895 16 O 3.495574 3.885096 4.424283 4.088889 4.494453 17 S 3.053238 3.787284 4.263743 3.833475 4.885921 18 H 1.078875 2.131059 3.486185 4.148068 2.623220 19 H 4.148262 3.492871 2.131315 1.080758 5.421050 6 7 8 9 10 6 H 0.000000 7 C 3.462188 0.000000 8 C 3.993213 2.837224 0.000000 9 H 2.713479 4.070151 3.470694 0.000000 10 C 4.681323 2.441358 1.346460 4.549471 0.000000 11 C 4.494751 1.346876 2.439083 4.771017 1.465309 12 H 4.612410 3.922889 1.087788 3.797565 2.140289 13 H 5.692937 3.389007 2.136677 5.533615 1.087593 14 H 5.483508 2.137031 3.385546 5.802564 2.188347 15 O 2.539260 5.257327 5.423233 2.292346 6.382894 16 O 3.582098 4.635644 5.831311 3.245886 6.387132 17 S 2.736999 4.871466 5.736672 2.885913 6.463800 18 H 1.812016 2.741970 4.520396 3.972344 4.708697 19 H 3.954370 4.538210 2.734991 1.799071 4.003797 11 12 13 14 15 11 C 0.000000 12 H 3.449797 0.000000 13 H 2.189254 2.517774 0.000000 14 H 1.088052 4.309720 2.470089 0.000000 15 O 6.305601 5.824962 7.424681 7.307200 0.000000 16 O 5.821267 6.551279 7.461342 6.590024 2.618276 17 S 6.072738 6.351787 7.547108 6.965064 1.410143 18 H 3.982798 5.409279 5.699846 4.742833 3.823630 19 H 4.740595 2.583878 4.762605 5.741470 3.958032 16 17 18 19 16 O 0.000000 17 S 1.406424 0.000000 18 H 3.673233 3.319640 0.000000 19 H 4.937154 4.684853 5.210427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1000910 0.4931973 0.4394846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.8360205953 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000200 0.000204 -0.000276 Rot= 1.000000 -0.000004 -0.000053 -0.000037 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.927959153836E-02 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.32D-05 Max=6.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.80D-07 Max=7.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.04D-07 Max=2.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.36D-08 Max=4.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.39D-09 Max=6.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095481 0.000557578 -0.000197265 2 6 -0.000400937 0.000318279 -0.000456803 3 6 -0.000590312 0.000320727 -0.000440279 4 6 -0.000494503 0.000567401 -0.001717856 5 1 -0.000008908 0.000005317 -0.000112843 6 1 -0.000001717 0.000056321 0.000010630 7 6 -0.000197650 0.000016273 -0.000647476 8 6 -0.000656418 -0.000013414 0.000824142 9 1 -0.000061677 0.000071984 -0.000237147 10 6 -0.000428275 -0.000220498 0.001025711 11 6 -0.000124893 -0.000261191 0.000065321 12 1 -0.000074474 -0.000011551 0.000129790 13 1 -0.000020406 -0.000031383 0.000158913 14 1 0.000012985 -0.000044904 -0.000002472 15 8 0.000611186 -0.000357623 0.000424214 16 8 0.000748989 -0.000519227 0.000341418 17 16 0.001804412 -0.000557311 0.000995171 18 1 0.000014049 0.000054012 -0.000017310 19 1 -0.000035969 0.000049212 -0.000145858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001804412 RMS 0.000500524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.007788901 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 15.96067 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076587 -0.823950 -1.192366 2 6 0 -0.921799 -0.470130 -0.372880 3 6 0 -1.240225 0.945633 -0.040788 4 6 0 -0.320695 1.858227 0.293414 5 1 0 -1.505398 -2.462496 0.348653 6 1 0 0.692611 -0.099395 -1.708293 7 6 0 -1.875117 -1.454709 0.177354 8 6 0 -2.683520 1.255583 -0.046812 9 1 0 0.742739 1.663895 0.326540 10 6 0 -3.590746 0.282007 0.158381 11 6 0 -3.154338 -1.095837 0.398450 12 1 0 -2.962342 2.295193 -0.204615 13 1 0 -4.661005 0.475362 0.167353 14 1 0 -3.901609 -1.798186 0.762049 15 8 0 2.713988 0.988208 -0.621734 16 8 0 2.609930 -0.863134 1.227343 17 16 0 2.856312 -0.283861 -0.030225 18 1 0 0.293681 -1.848237 -1.452389 19 1 0 -0.565393 2.878411 0.552808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339224 0.000000 3 C 2.488283 1.488645 0.000000 4 C 3.091836 2.495299 1.337929 0.000000 5 H 2.749954 2.197890 3.440541 4.480538 0.000000 6 H 1.081965 2.127697 2.758353 2.977566 3.827077 7 C 2.466402 1.476810 2.492452 3.661316 1.087047 8 C 3.640734 2.487582 1.476213 2.462087 3.920264 9 H 2.990018 2.795342 2.140789 1.081552 4.699118 10 C 4.061648 2.823335 2.450513 3.632621 3.452126 11 C 3.611577 2.443499 2.832730 4.094760 2.142250 12 H 4.465400 3.440805 2.194046 2.723467 5.006435 13 H 5.097237 3.894543 3.459221 4.557027 4.315290 14 H 4.538162 3.454136 3.905900 5.139252 2.520720 15 O 3.250449 3.925255 3.996887 3.286903 5.536445 16 O 3.503477 3.897214 4.438861 4.106895 4.501775 17 S 3.060905 3.798188 4.277076 3.845341 4.890247 18 H 1.078844 2.131176 3.485856 4.142844 2.618731 19 H 4.143097 3.492370 2.131522 1.080712 5.426838 6 7 8 9 10 6 H 0.000000 7 C 3.462047 0.000000 8 C 3.999343 2.837154 0.000000 9 H 2.693000 4.074447 3.470642 0.000000 10 C 4.687972 2.441295 1.346481 4.551591 0.000000 11 C 4.497808 1.346876 2.439079 4.775824 1.465108 12 H 4.621015 3.922973 1.087857 3.795825 2.139994 13 H 5.701718 3.389165 2.136600 5.535196 1.087622 14 H 5.485922 2.136940 3.385779 5.809099 2.188208 15 O 2.539577 5.259873 5.434622 2.289454 6.391945 16 O 3.588505 4.644145 5.842348 3.268596 6.395499 17 S 2.744365 4.878565 5.749773 2.896243 6.474591 18 H 1.811927 2.741280 4.524717 3.962488 4.713946 19 H 3.944931 4.542276 2.734881 1.799293 4.006201 11 12 13 14 15 11 C 0.000000 12 H 3.449585 0.000000 13 H 2.189091 2.517062 0.000000 14 H 1.088077 4.309572 2.469689 0.000000 15 O 6.310409 5.839770 7.434795 7.310606 0.000000 16 O 5.828207 6.563211 7.468710 6.594767 2.618660 17 S 6.080376 6.366997 7.558141 6.970679 1.410070 18 H 3.985040 5.415407 5.707152 4.744122 3.820116 19 H 4.745641 2.580542 4.764164 5.748449 3.963175 16 17 18 19 16 O 0.000000 17 S 1.406321 0.000000 18 H 3.676466 3.322183 0.000000 19 H 4.953466 4.695525 5.205768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0974552 0.4916147 0.4380488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.6813686429 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000198 0.000201 -0.000279 Rot= 1.000000 -0.000003 -0.000054 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951209009435E-02 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=4.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.77D-07 Max=7.09D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.03D-07 Max=2.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=6.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099550 0.000534706 -0.000210524 2 6 -0.000389487 0.000307976 -0.000458163 3 6 -0.000568052 0.000312312 -0.000439937 4 6 -0.000489085 0.000547492 -0.001690995 5 1 -0.000009530 0.000005864 -0.000111460 6 1 -0.000002079 0.000053644 0.000008403 7 6 -0.000193259 0.000018376 -0.000639530 8 6 -0.000620107 -0.000012830 0.000807787 9 1 -0.000062173 0.000069415 -0.000231903 10 6 -0.000398793 -0.000210920 0.001016493 11 6 -0.000112129 -0.000248083 0.000069646 12 1 -0.000069948 -0.000011752 0.000127268 13 1 -0.000016699 -0.000030364 0.000157562 14 1 0.000013435 -0.000042826 -0.000001585 15 8 0.000553309 -0.000345303 0.000429106 16 8 0.000741965 -0.000516403 0.000338944 17 16 0.001745319 -0.000530631 0.000991130 18 1 0.000012480 0.000051726 -0.000018340 19 1 -0.000035615 0.000047598 -0.000143901 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745319 RMS 0.000488728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.007984653 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 16.18870 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075588 -0.818689 -1.194584 2 6 0 -0.925687 -0.467069 -0.377487 3 6 0 -1.246085 0.948203 -0.045399 4 6 0 -0.325302 1.864115 0.276665 5 1 0 -1.505923 -2.463096 0.335523 6 1 0 0.692595 -0.092859 -1.707533 7 6 0 -1.876844 -1.454555 0.170908 8 6 0 -2.689830 1.255453 -0.038755 9 1 0 0.739040 1.672123 0.299181 10 6 0 -3.594629 0.280042 0.168571 11 6 0 -3.155539 -1.098347 0.399229 12 1 0 -2.971470 2.295390 -0.189722 13 1 0 -4.664968 0.472523 0.186155 14 1 0 -3.900379 -1.803670 0.762130 15 8 0 2.717959 0.985650 -0.618476 16 8 0 2.615519 -0.867032 1.229902 17 16 0 2.862811 -0.285823 -0.026479 18 1 0 0.295147 -1.842386 -1.454737 19 1 0 -0.569632 2.884418 0.535749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339341 0.000000 3 C 2.487841 1.488601 0.000000 4 C 3.085891 2.494553 1.338081 0.000000 5 H 2.747086 2.197540 3.442322 4.485765 0.000000 6 H 1.081963 2.127884 2.757713 2.966968 3.824341 7 C 2.465945 1.476673 2.493570 3.664974 1.087123 8 C 3.644934 2.488780 1.476091 2.461899 3.920374 9 H 2.979203 2.793804 2.140915 1.081754 4.705446 10 C 4.066435 2.824820 2.451097 3.634483 3.451865 11 C 3.613673 2.444185 2.834091 4.098956 2.141923 12 H 4.471219 3.442625 2.193785 2.721345 5.006686 13 H 5.103581 3.896504 3.459573 4.558225 4.315059 14 H 4.539519 3.454566 3.907708 5.144852 2.519972 15 O 3.251103 3.929965 4.005430 3.291568 5.535806 16 O 3.511655 3.909451 4.453477 4.125076 4.509281 17 S 3.068718 3.809039 4.290246 3.857226 4.894630 18 H 1.078815 2.131291 3.485544 4.137736 2.614224 19 H 4.138039 3.491883 2.131725 1.080667 5.432554 6 7 8 9 10 6 H 0.000000 7 C 3.461903 0.000000 8 C 4.005442 2.837085 0.000000 9 H 2.672867 4.078654 3.470586 0.000000 10 C 4.694583 2.441233 1.346504 4.553640 0.000000 11 C 4.500843 1.346877 2.439075 4.780509 1.464909 12 H 4.629563 3.923054 1.087925 3.794123 2.139703 13 H 5.710445 3.389321 2.136523 5.536706 1.087650 14 H 5.488308 2.136848 3.386012 5.815469 2.188070 15 O 2.539946 5.262123 5.445462 2.286801 6.400476 16 O 3.595206 4.652738 5.853303 3.291615 6.403760 17 S 2.751911 4.885614 5.762595 2.906890 6.485120 18 H 1.811826 2.740562 4.528985 3.952853 4.719130 19 H 3.935697 4.546273 2.734743 1.799513 4.008516 11 12 13 14 15 11 C 0.000000 12 H 3.449376 0.000000 13 H 2.188928 2.516359 0.000000 14 H 1.088102 4.309430 2.469291 0.000000 15 O 6.314804 5.853960 7.444349 7.313603 0.000000 16 O 5.835121 6.575005 7.475915 6.599472 2.619051 17 S 6.087854 6.381861 7.568868 6.976139 1.409995 18 H 3.987232 5.421461 5.714374 4.745360 3.816692 19 H 4.750576 2.577225 4.765630 5.755284 3.968099 16 17 18 19 16 O 0.000000 17 S 1.406219 0.000000 18 H 3.680045 3.325013 0.000000 19 H 4.969951 4.706187 5.201208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0946076 0.4900662 0.4366490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5283153082 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000196 0.000199 -0.000282 Rot= 1.000000 -0.000002 -0.000055 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973929101428E-02 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=4.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=7.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.03D-07 Max=2.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.41D-08 Max=4.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.34D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103831 0.000511484 -0.000223591 2 6 -0.000378151 0.000297352 -0.000458921 3 6 -0.000545784 0.000303526 -0.000438780 4 6 -0.000483071 0.000526974 -0.001661244 5 1 -0.000010191 0.000006401 -0.000109924 6 1 -0.000002462 0.000050960 0.000006202 7 6 -0.000189249 0.000020341 -0.000630748 8 6 -0.000583926 -0.000012173 0.000790248 9 1 -0.000062533 0.000066792 -0.000226347 10 6 -0.000369571 -0.000201154 0.001005683 11 6 -0.000099797 -0.000234889 0.000073856 12 1 -0.000065424 -0.000011913 0.000124543 13 1 -0.000013010 -0.000029319 0.000155942 14 1 0.000013823 -0.000040727 -0.000000686 15 8 0.000496436 -0.000333107 0.000432862 16 8 0.000734532 -0.000512401 0.000336139 17 16 0.001686557 -0.000503471 0.000985805 18 1 0.000010881 0.000049406 -0.000019387 19 1 -0.000035228 0.000045917 -0.000141651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001686557 RMS 0.000476722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.008189396 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 16.41674 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074516 -0.813539 -1.196989 2 6 0 -0.929550 -0.464047 -0.382215 3 6 0 -1.251853 0.950741 -0.050102 4 6 0 -0.329953 1.869934 0.259822 5 1 0 -1.506524 -2.463668 0.322260 6 1 0 0.692522 -0.086504 -1.707014 7 6 0 -1.878565 -1.454379 0.164396 8 6 0 -2.695925 1.255329 -0.030685 9 1 0 0.735178 1.680242 0.271809 10 6 0 -3.598307 0.278131 0.178893 11 6 0 -3.156651 -1.100781 0.400071 12 1 0 -2.980285 2.295569 -0.174795 13 1 0 -4.668649 0.469759 0.205222 14 1 0 -3.899071 -1.809022 0.762321 15 8 0 2.721591 0.983127 -0.615115 16 8 0 2.621186 -0.870991 1.232502 17 16 0 2.869243 -0.287728 -0.022663 18 1 0 0.296447 -1.836663 -1.457266 19 1 0 -0.573922 2.890363 0.518565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339459 0.000000 3 C 2.487426 1.488558 0.000000 4 C 3.080084 2.493832 1.338233 0.000000 5 H 2.744217 2.197195 3.444082 4.490916 0.000000 6 H 1.081960 2.128085 2.757141 2.956610 3.821605 7 C 2.465476 1.476540 2.494671 3.668564 1.087198 8 C 3.649086 2.489962 1.475973 2.461698 3.920483 9 H 2.968634 2.792319 2.141049 1.081957 4.711663 10 C 4.071170 2.826294 2.451671 3.636279 3.451605 11 C 3.615736 2.444868 2.835429 4.103053 2.141596 12 H 4.476968 3.444419 2.193533 2.719249 5.006933 13 H 5.109859 3.898453 3.459918 4.559359 4.314826 14 H 4.540846 3.454993 3.909488 5.150323 2.519226 15 O 3.251706 3.934385 4.013545 3.296037 5.534982 16 O 3.520121 3.921816 4.468133 4.143428 4.516985 17 S 3.076690 3.819843 4.303253 3.869129 4.899084 18 H 1.078787 2.131403 3.485250 4.132751 2.609704 19 H 4.133097 3.491410 2.131925 1.080622 5.438192 6 7 8 9 10 6 H 0.000000 7 C 3.461755 0.000000 8 C 4.011505 2.837015 0.000000 9 H 2.653102 4.082774 3.470523 0.000000 10 C 4.701151 2.441171 1.346526 4.555617 0.000000 11 C 4.503854 1.346877 2.439073 4.785068 1.464712 12 H 4.638047 3.923130 1.087992 3.792459 2.139416 13 H 5.719111 3.389475 2.136448 5.538145 1.087679 14 H 5.490666 2.136757 3.386247 5.821670 2.187935 15 O 2.540368 5.264077 5.455743 2.284390 6.408477 16 O 3.602210 4.661433 5.864175 3.314928 6.411916 17 S 2.759645 4.892622 5.775136 2.917851 6.495386 18 H 1.811714 2.739819 4.533194 3.943452 4.724245 19 H 3.926680 4.550200 2.734577 1.799729 4.010740 11 12 13 14 15 11 C 0.000000 12 H 3.449170 0.000000 13 H 2.188766 2.515665 0.000000 14 H 1.088126 4.309295 2.468897 0.000000 15 O 6.318782 5.867518 7.453331 7.316187 0.000000 16 O 5.842016 6.586658 7.482954 6.604145 2.619451 17 S 6.095176 6.396370 7.579283 6.981448 1.409919 18 H 3.989375 5.427435 5.721506 4.746547 3.813365 19 H 4.755393 2.573928 4.767001 5.761967 3.972806 16 17 18 19 16 O 0.000000 17 S 1.406118 0.000000 18 H 3.683990 3.328148 0.000000 19 H 4.986603 4.716840 5.196752 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0915459 0.4885511 0.4352851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.3768165651 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000195 0.000196 -0.000286 Rot= 1.000000 -0.000002 -0.000056 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996104791733E-02 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=4.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.69D-07 Max=7.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.03D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.45D-08 Max=4.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.32D-09 Max=6.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108275 0.000488021 -0.000236376 2 6 -0.000366942 0.000286448 -0.000459040 3 6 -0.000523558 0.000294402 -0.000436780 4 6 -0.000476408 0.000505920 -0.001628715 5 1 -0.000010887 0.000006924 -0.000108235 6 1 -0.000002865 0.000048279 0.000004038 7 6 -0.000185606 0.000022161 -0.000621130 8 6 -0.000547991 -0.000011456 0.000771594 9 1 -0.000062756 0.000064121 -0.000220508 10 6 -0.000340701 -0.000191241 0.000993260 11 6 -0.000087919 -0.000221662 0.000077906 12 1 -0.000060917 -0.000012033 0.000121627 13 1 -0.000009354 -0.000028253 0.000154048 14 1 0.000014150 -0.000038616 0.000000221 15 8 0.000440667 -0.000321097 0.000435479 16 8 0.000726701 -0.000507241 0.000332992 17 16 0.001628196 -0.000475918 0.000979178 18 1 0.000009263 0.000047066 -0.000020444 19 1 -0.000034797 0.000044176 -0.000139115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628715 RMS 0.000464525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.008404157 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 16.64477 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073366 -0.808505 -1.199586 2 6 0 -0.933391 -0.461067 -0.387066 3 6 0 -1.257525 0.953245 -0.054897 4 6 0 -0.334645 1.875678 0.242899 5 1 0 -1.507210 -2.464211 0.308867 6 1 0 0.692387 -0.080333 -1.706743 7 6 0 -1.880286 -1.454182 0.157819 8 6 0 -2.701802 1.255212 -0.022609 9 1 0 0.731157 1.688245 0.244443 10 6 0 -3.601778 0.276278 0.189341 11 6 0 -3.157675 -1.103139 0.400979 12 1 0 -2.988778 2.295732 -0.159844 13 1 0 -4.672041 0.467072 0.224548 14 1 0 -3.897688 -1.814237 0.762627 15 8 0 2.724877 0.980636 -0.611652 16 8 0 2.626936 -0.875007 1.235143 17 16 0 2.875610 -0.289574 -0.018778 18 1 0 0.297572 -1.831073 -1.459987 19 1 0 -0.578263 2.896238 0.501272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339576 0.000000 3 C 2.487036 1.488515 0.000000 4 C 3.074422 2.493136 1.338384 0.000000 5 H 2.741353 2.196857 3.445820 4.495986 0.000000 6 H 1.081956 2.128300 2.756635 2.946502 3.818873 7 C 2.464996 1.476410 2.495753 3.672085 1.087273 8 C 3.653186 2.491129 1.475860 2.461484 3.920592 9 H 2.958322 2.790889 2.141188 1.082159 4.717767 10 C 4.075850 2.827757 2.452235 3.638008 3.451345 11 C 3.617768 2.445549 2.836742 4.107046 2.141270 12 H 4.482642 3.446184 2.193290 2.717180 5.007174 13 H 5.116067 3.900387 3.460256 4.560429 4.314591 14 H 4.542142 3.455419 3.911236 5.155663 2.518482 15 O 3.252261 3.938511 4.021225 3.300308 5.533975 16 O 3.528887 3.934315 4.482827 4.161943 4.524899 17 S 3.084830 3.830605 4.316099 3.881047 4.903622 18 H 1.078760 2.131513 3.484973 4.127895 2.605177 19 H 4.128276 3.490954 2.132122 1.080579 5.443747 6 7 8 9 10 6 H 0.000000 7 C 3.461603 0.000000 8 C 4.017525 2.836945 0.000000 9 H 2.633723 4.086806 3.470453 0.000000 10 C 4.707670 2.441110 1.346548 4.557523 0.000000 11 C 4.506839 1.346878 2.439071 4.789503 1.464516 12 H 4.646456 3.923202 1.088058 3.790832 2.139134 13 H 5.727707 3.389626 2.136374 5.539514 1.087707 14 H 5.492996 2.136667 3.386482 5.827701 2.187801 15 O 2.540845 5.265733 5.465456 2.282220 6.415939 16 O 3.609526 4.670237 5.874965 3.338520 6.419971 17 S 2.767575 4.899597 5.787392 2.929118 6.505387 18 H 1.811590 2.739053 4.537341 3.934295 4.729286 19 H 3.917889 4.554051 2.734381 1.799942 4.012872 11 12 13 14 15 11 C 0.000000 12 H 3.448967 0.000000 13 H 2.188606 2.514981 0.000000 14 H 1.088150 4.309167 2.468506 0.000000 15 O 6.322337 5.880430 7.461727 7.318355 0.000000 16 O 5.848896 6.598167 7.489829 6.608793 2.619857 17 S 6.102345 6.410519 7.589385 6.986613 1.409841 18 H 3.991468 5.433322 5.728541 4.747684 3.810143 19 H 4.760088 2.570655 4.768275 5.768489 3.977293 16 17 18 19 16 O 0.000000 17 S 1.406018 0.000000 18 H 3.688323 3.331604 0.000000 19 H 5.003413 4.727482 5.192408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0882685 0.4870686 0.4339570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2268365003 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000193 0.000192 -0.000289 Rot= 1.000000 -0.000001 -0.000056 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101772254816E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=7.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=4.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.65D-07 Max=7.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.04D-07 Max=2.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.48D-08 Max=4.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112836 0.000464424 -0.000248787 2 6 -0.000355875 0.000275302 -0.000458486 3 6 -0.000501420 0.000284973 -0.000433915 4 6 -0.000469051 0.000484405 -0.001593549 5 1 -0.000011610 0.000007432 -0.000106394 6 1 -0.000003286 0.000045616 0.000001922 7 6 -0.000182309 0.000023828 -0.000610683 8 6 -0.000512424 -0.000010665 0.000751904 9 1 -0.000062837 0.000061409 -0.000214416 10 6 -0.000312285 -0.000181226 0.000979227 11 6 -0.000076517 -0.000208461 0.000081757 12 1 -0.000056446 -0.000012112 0.000118532 13 1 -0.000005747 -0.000027170 0.000151879 14 1 0.000014417 -0.000036502 0.000001122 15 8 0.000386109 -0.000309330 0.000436955 16 8 0.000718487 -0.000500948 0.000329501 17 16 0.001570306 -0.000448070 0.000971238 18 1 0.000007637 0.000044715 -0.000021502 19 1 -0.000034313 0.000042381 -0.000136302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001593549 RMS 0.000452158 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.008630027 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 16.87280 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072131 -0.803591 -1.202385 2 6 0 -0.937213 -0.458130 -0.392042 3 6 0 -1.263103 0.955712 -0.059781 4 6 0 -0.339378 1.881340 0.225909 5 1 0 -1.507987 -2.464726 0.295349 6 1 0 0.692185 -0.074349 -1.706728 7 6 0 -1.882011 -1.453962 0.151179 8 6 0 -2.707456 1.255104 -0.014532 9 1 0 0.726981 1.696124 0.217100 10 6 0 -3.605037 0.274484 0.199912 11 6 0 -3.158611 -1.105417 0.401955 12 1 0 -2.996941 2.295880 -0.144883 13 1 0 -4.675138 0.464466 0.244122 14 1 0 -3.896232 -1.819310 0.763054 15 8 0 2.727810 0.978176 -0.608090 16 8 0 2.632772 -0.879075 1.237826 17 16 0 2.881915 -0.291356 -0.014822 18 1 0 0.298512 -1.825620 -1.462912 19 1 0 -0.582652 2.902035 0.483891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339692 0.000000 3 C 2.486673 1.488473 0.000000 4 C 3.068911 2.492467 1.338534 0.000000 5 H 2.738495 2.196524 3.447533 4.500973 0.000000 6 H 1.081952 2.128526 2.756195 2.936652 3.816146 7 C 2.464506 1.476284 2.496814 3.675533 1.087347 8 C 3.657229 2.492277 1.475751 2.461256 3.920700 9 H 2.948277 2.789517 2.141332 1.082360 4.723757 10 C 4.080471 2.829208 2.452788 3.639669 3.451086 11 C 3.619766 2.446226 2.838028 4.110935 2.140945 12 H 4.488233 3.447919 2.193055 2.715138 5.007411 13 H 5.122199 3.902304 3.460588 4.561434 4.314353 14 H 4.543407 3.455844 3.912950 5.160867 2.517742 15 O 3.252770 3.942340 4.028466 3.304376 5.532790 16 O 3.537967 3.946955 4.497562 4.180615 4.533039 17 S 3.093149 3.841333 4.328784 3.892979 4.908257 18 H 1.078734 2.131621 3.484713 4.123175 2.600650 19 H 4.123583 3.490514 2.132315 1.080535 5.449213 6 7 8 9 10 6 H 0.000000 7 C 3.461449 0.000000 8 C 4.023498 2.836875 0.000000 9 H 2.614746 4.090749 3.470376 0.000000 10 C 4.714136 2.441049 1.346570 4.559357 0.000000 11 C 4.509798 1.346878 2.439069 4.793811 1.464323 12 H 4.654782 3.923269 1.088122 3.789239 2.138857 13 H 5.736227 3.389774 2.136301 5.540812 1.087734 14 H 5.495297 2.136577 3.386717 5.833562 2.187670 15 O 2.541375 5.267090 5.474589 2.280286 6.422850 16 O 3.617162 4.679163 5.885674 3.362376 6.427925 17 S 2.775708 4.906546 5.799362 2.940681 6.515123 18 H 1.811456 2.738265 4.541421 3.925392 4.734249 19 H 3.909333 4.557823 2.734155 1.800150 4.014907 11 12 13 14 15 11 C 0.000000 12 H 3.448767 0.000000 13 H 2.188447 2.514309 0.000000 14 H 1.088174 4.309045 2.468121 0.000000 15 O 6.325465 5.892681 7.469526 7.320103 0.000000 16 O 5.855769 6.609531 7.496540 6.613422 2.620271 17 S 6.109366 6.424302 7.599169 6.991639 1.409762 18 H 3.993510 5.439115 5.735474 4.748773 3.807031 19 H 4.764657 2.567406 4.769453 5.774847 3.981560 16 17 18 19 16 O 0.000000 17 S 1.405920 0.000000 18 H 3.693061 3.335401 0.000000 19 H 5.020375 4.738110 5.188181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0847747 0.4856177 0.4326643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0783469783 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000191 0.000189 -0.000292 Rot= 1.000000 -0.000001 -0.000057 -0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103877012477E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=4.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.61D-07 Max=7.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.06D-07 Max=2.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.51D-08 Max=4.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.27D-09 Max=6.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117466 0.000440804 -0.000260733 2 6 -0.000344965 0.000263960 -0.000457224 3 6 -0.000479426 0.000275277 -0.000430170 4 6 -0.000460961 0.000462511 -0.001555907 5 1 -0.000012355 0.000007925 -0.000104404 6 1 -0.000003723 0.000042983 -0.000000134 7 6 -0.000179342 0.000025334 -0.000599431 8 6 -0.000477340 -0.000009814 0.000731272 9 1 -0.000062777 0.000058664 -0.000208101 10 6 -0.000284418 -0.000171153 0.000963592 11 6 -0.000065612 -0.000195343 0.000085356 12 1 -0.000052027 -0.000012151 0.000115274 13 1 -0.000002205 -0.000026075 0.000149435 14 1 0.000014625 -0.000034393 0.000002013 15 8 0.000332878 -0.000297866 0.000437294 16 8 0.000709904 -0.000493549 0.000325667 17 16 0.001512966 -0.000420022 0.000961983 18 1 0.000006013 0.000042366 -0.000022554 19 1 -0.000033768 0.000040542 -0.000133227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001555907 RMS 0.000439645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.008867977 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 17.10083 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070806 -0.798800 -1.205392 2 6 0 -0.941018 -0.455241 -0.397144 3 6 0 -1.268583 0.958140 -0.064751 4 6 0 -0.344147 1.886915 0.208866 5 1 0 -1.508866 -2.465214 0.281710 6 1 0 0.691910 -0.068556 -1.706975 7 6 0 -1.883744 -1.453722 0.144477 8 6 0 -2.712884 1.255004 -0.006459 9 1 0 0.722654 1.703872 0.189797 10 6 0 -3.608081 0.272752 0.210599 11 6 0 -3.159463 -1.107613 0.402999 12 1 0 -3.004767 2.296016 -0.129922 13 1 0 -4.677934 0.461946 0.263935 14 1 0 -3.894708 -1.824236 0.763607 15 8 0 2.730386 0.975746 -0.604431 16 8 0 2.638701 -0.883194 1.240552 17 16 0 2.888158 -0.293074 -0.010794 18 1 0 0.299258 -1.820308 -1.466053 19 1 0 -0.587087 2.907748 0.466441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339808 0.000000 3 C 2.486335 1.488432 0.000000 4 C 3.063556 2.491825 1.338682 0.000000 5 H 2.735648 2.196198 3.449220 4.505873 0.000000 6 H 1.081948 2.128763 2.755818 2.927068 3.813430 7 C 2.464008 1.476161 2.497855 3.678907 1.087420 8 C 3.661213 2.493408 1.475646 2.461014 3.920806 9 H 2.938507 2.788202 2.141480 1.082559 4.729631 10 C 4.085029 2.830645 2.453329 3.641262 3.450829 11 C 3.621729 2.446899 2.839287 4.114716 2.140621 12 H 4.493737 3.449621 2.192829 2.713124 5.007642 13 H 5.128248 3.904203 3.460913 4.562376 4.314113 14 H 4.544643 3.456266 3.914630 5.165932 2.517006 15 O 3.253234 3.945870 4.035259 3.308237 5.531428 16 O 3.547372 3.959744 4.512338 4.199435 4.541417 17 S 3.101660 3.852032 4.341307 3.904919 4.913000 18 H 1.078709 2.131726 3.484472 4.118595 2.596130 19 H 4.119022 3.490091 2.132504 1.080493 5.454587 6 7 8 9 10 6 H 0.000000 7 C 3.461293 0.000000 8 C 4.029415 2.836803 0.000000 9 H 2.596188 4.094602 3.470291 0.000000 10 C 4.720540 2.440988 1.346592 4.561119 0.000000 11 C 4.512726 1.346879 2.439068 4.797993 1.464133 12 H 4.663016 3.923331 1.088185 3.787681 2.138584 13 H 5.744662 3.389919 2.136229 5.542042 1.087761 14 H 5.497567 2.136487 3.386950 5.839250 2.187540 15 O 2.541959 5.268147 5.483132 2.278585 6.429201 16 O 3.625127 4.688218 5.896303 3.386478 6.435782 17 S 2.784052 4.913478 5.811044 2.952530 6.524592 18 H 1.811312 2.737460 4.545432 3.916752 4.739131 19 H 3.901020 4.561513 2.733900 1.800353 4.016847 11 12 13 14 15 11 C 0.000000 12 H 3.448570 0.000000 13 H 2.188289 2.513648 0.000000 14 H 1.088197 4.308929 2.467741 0.000000 15 O 6.328160 5.904257 7.476713 7.321427 0.000000 16 O 5.862641 6.620749 7.503087 6.618041 2.620692 17 S 6.116242 6.437713 7.608632 6.996529 1.409681 18 H 3.995502 5.444810 5.742297 4.749815 3.804036 19 H 4.769095 2.564184 4.770532 5.781032 3.985602 16 17 18 19 16 O 0.000000 17 S 1.405823 0.000000 18 H 3.698227 3.339555 0.000000 19 H 5.037479 4.748720 5.184077 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0810643 0.4841979 0.4314069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.9313280468 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000190 0.000186 -0.000295 Rot= 1.000000 0.000000 -0.000058 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.105923671528E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=4.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.56D-07 Max=7.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.08D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.54D-08 Max=4.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.25D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122115 0.000417269 -0.000272120 2 6 -0.000334228 0.000252467 -0.000455232 3 6 -0.000457624 0.000265354 -0.000425536 4 6 -0.000452115 0.000440322 -0.001515970 5 1 -0.000013114 0.000008399 -0.000102271 6 1 -0.000004176 0.000040390 -0.000002122 7 6 -0.000176683 0.000026675 -0.000587400 8 6 -0.000442859 -0.000008909 0.000709805 9 1 -0.000062577 0.000055894 -0.000201593 10 6 -0.000257200 -0.000161063 0.000946386 11 6 -0.000055228 -0.000182364 0.000088655 12 1 -0.000047677 -0.000012149 0.000111870 13 1 0.000001257 -0.000024971 0.000146721 14 1 0.000014774 -0.000032299 0.000002884 15 8 0.000281098 -0.000286765 0.000436502 16 8 0.000700968 -0.000485077 0.000321494 17 16 0.001456253 -0.000391872 0.000951421 18 1 0.000004400 0.000040031 -0.000023590 19 1 -0.000033155 0.000038666 -0.000129905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515970 RMS 0.000427011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.009118885 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 17.32886 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069385 -0.794136 -1.208613 2 6 0 -0.944809 -0.452401 -0.402374 3 6 0 -1.273965 0.960526 -0.069806 4 6 0 -0.348950 1.892395 0.191784 5 1 0 -1.509852 -2.465674 0.267956 6 1 0 0.691556 -0.062956 -1.707490 7 6 0 -1.885490 -1.453462 0.137715 8 6 0 -2.718081 1.254915 0.001604 9 1 0 0.718184 1.711482 0.162549 10 6 0 -3.610907 0.271085 0.221398 11 6 0 -3.160230 -1.109726 0.404113 12 1 0 -3.012249 2.296143 -0.114973 13 1 0 -4.680421 0.459514 0.283975 14 1 0 -3.893117 -1.829011 0.764290 15 8 0 2.732595 0.973343 -0.600678 16 8 0 2.644727 -0.887357 1.243322 17 16 0 2.894343 -0.294722 -0.006695 18 1 0 0.299801 -1.815140 -1.469420 19 1 0 -0.591564 2.913367 0.448942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339923 0.000000 3 C 2.486023 1.488392 0.000000 4 C 3.058360 2.491213 1.338829 0.000000 5 H 2.732816 2.195878 3.450880 4.510683 0.000000 6 H 1.081942 2.129010 2.755503 2.917754 3.810726 7 C 2.463503 1.476042 2.498873 3.682206 1.087492 8 C 3.665133 2.494519 1.475546 2.460759 3.920911 9 H 2.929018 2.786947 2.141631 1.082755 4.735386 10 C 4.089520 2.832067 2.453859 3.642786 3.450572 11 C 3.623658 2.447568 2.840518 4.118388 2.140299 12 H 4.499148 3.451290 2.192611 2.711139 5.007866 13 H 5.134210 3.906080 3.461230 4.563254 4.313871 14 H 4.545848 3.456686 3.916272 5.170856 2.516275 15 O 3.253653 3.949097 4.041598 3.311883 5.529893 16 O 3.557114 3.972690 4.527154 4.218395 4.550049 17 S 3.110372 3.862708 4.353668 3.916864 4.917866 18 H 1.078685 2.131830 3.484248 4.114158 2.591624 19 H 4.114598 3.489687 2.132688 1.080451 5.459862 6 7 8 9 10 6 H 0.000000 7 C 3.461135 0.000000 8 C 4.035271 2.836731 0.000000 9 H 2.578058 4.098366 3.470198 0.000000 10 C 4.726878 2.440928 1.346614 4.562810 0.000000 11 C 4.515623 1.346879 2.439065 4.802048 1.463945 12 H 4.671148 3.923387 1.088246 3.786155 2.138316 13 H 5.753003 3.390060 2.136159 5.543203 1.087787 14 H 5.499806 2.136399 3.387182 5.844765 2.187413 15 O 2.542595 5.268901 5.491074 2.277107 6.434982 16 O 3.633429 4.697415 5.906852 3.410807 6.443545 17 S 2.792614 4.920401 5.822436 2.964654 6.533793 18 H 1.811160 2.736639 4.549370 3.908380 4.743927 19 H 3.892954 4.565118 2.733615 1.800552 4.018689 11 12 13 14 15 11 C 0.000000 12 H 3.448376 0.000000 13 H 2.188133 2.512999 0.000000 14 H 1.088219 4.308820 2.467366 0.000000 15 O 6.330416 5.915145 7.483277 7.322321 0.000000 16 O 5.869518 6.631818 7.509474 6.622657 2.621119 17 S 6.122978 6.450747 7.617770 7.001291 1.409598 18 H 3.997443 5.450399 5.749005 4.750812 3.801163 19 H 4.773399 2.560992 4.771516 5.787041 3.989414 16 17 18 19 16 O 0.000000 17 S 1.405726 0.000000 18 H 3.703839 3.344082 0.000000 19 H 5.054713 4.759306 5.180099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0771382 0.4828082 0.4301846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7857676720 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000188 0.000182 -0.000298 Rot= 1.000000 0.000000 -0.000059 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107911307490E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.66D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=7.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=4.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=7.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.09D-07 Max=2.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.57D-08 Max=4.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.22D-09 Max=6.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126737 0.000393924 -0.000282863 2 6 -0.000323674 0.000240871 -0.000452487 3 6 -0.000436069 0.000255244 -0.000420011 4 6 -0.000442496 0.000417924 -0.001473937 5 1 -0.000013883 0.000008854 -0.000099999 6 1 -0.000004640 0.000037850 -0.000004032 7 6 -0.000174314 0.000027843 -0.000574626 8 6 -0.000409091 -0.000007953 0.000687615 9 1 -0.000062238 0.000053108 -0.000194923 10 6 -0.000230725 -0.000151002 0.000927656 11 6 -0.000045386 -0.000169581 0.000091606 12 1 -0.000043412 -0.000012108 0.000108340 13 1 0.000004622 -0.000023863 0.000143742 14 1 0.000014865 -0.000030229 0.000003725 15 8 0.000230898 -0.000276086 0.000434594 16 8 0.000691695 -0.000475565 0.000316988 17 16 0.001400244 -0.000363716 0.000939567 18 1 0.000002808 0.000037721 -0.000024602 19 1 -0.000032468 0.000036764 -0.000126353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473937 RMS 0.000414286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 12 Maximum DWI gradient std dev = 0.009383874 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 17.55689 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067861 -0.789602 -1.212055 2 6 0 -0.948588 -0.449615 -0.407732 3 6 0 -1.279248 0.962868 -0.074942 4 6 0 -0.353781 1.897776 0.174676 5 1 0 -1.510955 -2.466107 0.254091 6 1 0 0.691117 -0.057550 -1.708278 7 6 0 -1.887254 -1.453182 0.130895 8 6 0 -2.723045 1.254839 0.009651 9 1 0 0.713576 1.718946 0.135373 10 6 0 -3.613513 0.269485 0.232302 11 6 0 -3.160916 -1.111754 0.405297 12 1 0 -3.019378 2.296262 -0.100047 13 1 0 -4.682594 0.457174 0.304228 14 1 0 -3.891465 -1.833630 0.765106 15 8 0 2.734432 0.970965 -0.596833 16 8 0 2.650855 -0.891561 1.246138 17 16 0 2.900473 -0.296299 -0.002523 18 1 0 0.300134 -1.810120 -1.473026 19 1 0 -0.596076 2.918886 0.431415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340036 0.000000 3 C 2.485736 1.488352 0.000000 4 C 3.053328 2.490630 1.338974 0.000000 5 H 2.730002 2.195565 3.452509 4.515399 0.000000 6 H 1.081937 2.129265 2.755246 2.908716 3.808039 7 C 2.462992 1.475927 2.499867 3.685427 1.087564 8 C 3.668986 2.495609 1.475450 2.460490 3.921013 9 H 2.919816 2.785751 2.141783 1.082948 4.741023 10 C 4.093940 2.833473 2.454377 3.644242 3.450317 11 C 3.625550 2.448232 2.841718 4.121949 2.139978 12 H 4.504461 3.452923 2.192401 2.709183 5.008084 13 H 5.140077 3.907935 3.461540 4.564071 4.313628 14 H 4.547023 3.457104 3.917877 5.175635 2.515550 15 O 3.254027 3.952017 4.047476 3.315308 5.528186 16 O 3.567207 3.985799 4.542012 4.237484 4.558949 17 S 3.119296 3.873367 4.365869 3.928808 4.922866 18 H 1.078662 2.131932 3.484042 4.109869 2.587140 19 H 4.110315 3.489302 2.132868 1.080411 5.465034 6 7 8 9 10 6 H 0.000000 7 C 3.460975 0.000000 8 C 4.041058 2.836657 0.000000 9 H 2.560369 4.102040 3.470095 0.000000 10 C 4.733143 2.440867 1.346635 4.564430 0.000000 11 C 4.518485 1.346880 2.439063 4.805977 1.463760 12 H 4.679168 3.923438 1.088306 3.784661 2.138054 13 H 5.761241 3.390197 2.136090 5.544297 1.087813 14 H 5.502013 2.136311 3.387411 5.850108 2.187289 15 O 2.543282 5.269350 5.498405 2.275843 6.440181 16 O 3.642076 4.706763 5.917325 3.435346 6.451217 17 S 2.801402 4.927323 5.833535 2.977037 6.542726 18 H 1.810999 2.735806 4.553231 3.900281 4.748634 19 H 3.885141 4.568636 2.733301 1.800745 4.020435 11 12 13 14 15 11 C 0.000000 12 H 3.448185 0.000000 13 H 2.187980 2.512363 0.000000 14 H 1.088241 4.308716 2.466998 0.000000 15 O 6.332228 5.925330 7.489203 7.322782 0.000000 16 O 5.876409 6.642739 7.515701 6.627279 2.621551 17 S 6.129578 6.463398 7.626580 7.005930 1.409514 18 H 3.999335 5.455878 5.755592 4.751766 3.798415 19 H 4.777567 2.557833 4.772404 5.792870 3.992990 16 17 18 19 16 O 0.000000 17 S 1.405632 0.000000 18 H 3.709918 3.349000 0.000000 19 H 5.072065 4.769860 5.176252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0729981 0.4814480 0.4289972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.6416613518 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000187 0.000179 -0.000301 Rot= 1.000000 0.000000 -0.000059 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109839160841E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.66D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=7.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.44D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.11D-07 Max=2.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.61D-08 Max=4.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.19D-09 Max=6.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131286 0.000370867 -0.000292879 2 6 -0.000313317 0.000229217 -0.000448973 3 6 -0.000414808 0.000244989 -0.000413603 4 6 -0.000432101 0.000395408 -0.001430017 5 1 -0.000014654 0.000009286 -0.000097599 6 1 -0.000005115 0.000035371 -0.000005854 7 6 -0.000172213 0.000028837 -0.000561158 8 6 -0.000376144 -0.000006957 0.000664823 9 1 -0.000061762 0.000050313 -0.000188123 10 6 -0.000205085 -0.000141012 0.000907461 11 6 -0.000036109 -0.000157047 0.000094160 12 1 -0.000039247 -0.000012030 0.000104704 13 1 0.000007874 -0.000022754 0.000140508 14 1 0.000014900 -0.000028191 0.000004528 15 8 0.000182409 -0.000265883 0.000431586 16 8 0.000682100 -0.000465052 0.000312164 17 16 0.001345013 -0.000335650 0.000926443 18 1 0.000001247 0.000035446 -0.000025579 19 1 -0.000031701 0.000034842 -0.000122593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430017 RMS 0.000401498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 12 Maximum DWI gradient std dev = 0.009663864 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 17.78492 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066229 -0.785202 -1.215724 2 6 0 -0.952360 -0.446883 -0.413219 3 6 0 -1.284430 0.965163 -0.080154 4 6 0 -0.358636 1.903050 0.157558 5 1 0 -1.512182 -2.466513 0.240122 6 1 0 0.690588 -0.052338 -1.709345 7 6 0 -1.889040 -1.452883 0.124020 8 6 0 -2.727772 1.254775 0.017678 9 1 0 0.708838 1.726256 0.108283 10 6 0 -3.615895 0.267955 0.243302 11 6 0 -3.161523 -1.113694 0.406551 12 1 0 -3.026149 2.296376 -0.085154 13 1 0 -4.684450 0.454931 0.324680 14 1 0 -3.889754 -1.838090 0.766059 15 8 0 2.735888 0.968608 -0.592900 16 8 0 2.657092 -0.895801 1.249001 17 16 0 2.906548 -0.297800 0.001722 18 1 0 0.300247 -1.805250 -1.476881 19 1 0 -0.600616 2.924297 0.413881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340149 0.000000 3 C 2.485474 1.488314 0.000000 4 C 3.048461 2.490076 1.339116 0.000000 5 H 2.727211 2.195259 3.454106 4.520018 0.000000 6 H 1.081931 2.129527 2.755044 2.899955 3.805372 7 C 2.462476 1.475815 2.500838 3.688570 1.087634 8 C 3.672769 2.496678 1.475358 2.460209 3.921113 9 H 2.910904 2.784614 2.141935 1.083137 4.746538 10 C 4.098285 2.834860 2.454883 3.645630 3.450064 11 C 3.627405 2.448890 2.842887 4.125399 2.139660 12 H 4.509669 3.454519 2.192199 2.707257 5.008295 13 H 5.145845 3.909764 3.461843 4.564826 4.313383 14 H 4.548169 3.457519 3.919441 5.180269 2.514831 15 O 3.254357 3.954628 4.052886 3.318502 5.526309 16 O 3.577663 3.999080 4.556911 4.256692 4.568130 17 S 3.128442 3.884015 4.377908 3.940743 4.928014 18 H 1.078641 2.132032 3.483854 4.105729 2.582686 19 H 4.106175 3.488936 2.133044 1.080370 5.470099 6 7 8 9 10 6 H 0.000000 7 C 3.460814 0.000000 8 C 4.046769 2.836582 0.000000 9 H 2.543128 4.105623 3.469984 0.000000 10 C 4.739326 2.440808 1.346656 4.565981 0.000000 11 C 4.521311 1.346880 2.439059 4.809779 1.463578 12 H 4.687066 3.923483 1.088364 3.783197 2.137797 13 H 5.769368 3.390330 2.136022 5.545326 1.087838 14 H 5.504186 2.136224 3.387638 5.855277 2.187167 15 O 2.544019 5.269493 5.505114 2.274780 6.444789 16 O 3.651078 4.716274 5.927722 3.460074 6.458802 17 S 2.810424 4.934252 5.844340 2.989664 6.551390 18 H 1.810830 2.734963 4.557012 3.892458 4.753249 19 H 3.877583 4.572063 2.732960 1.800933 4.022084 11 12 13 14 15 11 C 0.000000 12 H 3.447997 0.000000 13 H 2.187828 2.511741 0.000000 14 H 1.088262 4.308618 2.466638 0.000000 15 O 6.333589 5.934800 7.494480 7.322804 0.000000 16 O 5.883322 6.653510 7.521773 6.631918 2.621989 17 S 6.136046 6.475662 7.635061 7.010451 1.409429 18 H 4.001177 5.461241 5.762051 4.752679 3.795795 19 H 4.781598 2.554708 4.773199 5.798516 3.996322 16 17 18 19 16 O 0.000000 17 S 1.405538 0.000000 18 H 3.716483 3.354322 0.000000 19 H 5.089521 4.780375 5.172538 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0686466 0.4801163 0.4278445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.4990114783 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000185 0.000175 -0.000303 Rot= 1.000000 0.000000 -0.000060 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111706642373E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.65D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=4.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.41D-07 Max=7.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.12D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=4.64D-08 Max=4.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.16D-09 Max=6.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135718 0.000348189 -0.000302089 2 6 -0.000303168 0.000217552 -0.000444684 3 6 -0.000393890 0.000234629 -0.000406327 4 6 -0.000420942 0.000372861 -0.001384433 5 1 -0.000015421 0.000009694 -0.000095077 6 1 -0.000005597 0.000032962 -0.000007583 7 6 -0.000170357 0.000029651 -0.000547047 8 6 -0.000344116 -0.000005923 0.000641554 9 1 -0.000061155 0.000047518 -0.000181220 10 6 -0.000180368 -0.000131137 0.000885879 11 6 -0.000027415 -0.000144813 0.000096276 12 1 -0.000035196 -0.000011916 0.000100983 13 1 0.000010997 -0.000021648 0.000137033 14 1 0.000014878 -0.000026193 0.000005278 15 8 0.000135766 -0.000256207 0.000427500 16 8 0.000672199 -0.000453578 0.000307035 17 16 0.001290632 -0.000307769 0.000912082 18 1 -0.000000275 0.000033215 -0.000026513 19 1 -0.000030853 0.000032912 -0.000118645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384433 RMS 0.000388677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 12 Maximum DWI gradient std dev = 0.009959678 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 18.01296 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064483 -0.780937 -1.219626 2 6 0 -0.956127 -0.444210 -0.418835 3 6 0 -1.289510 0.967409 -0.085438 4 6 0 -0.363509 1.908210 0.140445 5 1 0 -1.513541 -2.466895 0.226056 6 1 0 0.689961 -0.047323 -1.710694 7 6 0 -1.890854 -1.452567 0.117091 8 6 0 -2.732259 1.254727 0.025680 9 1 0 0.703978 1.733402 0.081295 10 6 0 -3.618053 0.266497 0.254392 11 6 0 -3.162054 -1.115546 0.407873 12 1 0 -3.032556 2.296489 -0.070304 13 1 0 -4.685982 0.452788 0.345315 14 1 0 -3.887990 -1.842386 0.767149 15 8 0 2.736958 0.966270 -0.588883 16 8 0 2.663442 -0.900070 1.251911 17 16 0 2.912572 -0.299224 0.006039 18 1 0 0.300132 -1.800533 -1.480996 19 1 0 -0.605174 2.929591 0.396362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340259 0.000000 3 C 2.485235 1.488276 0.000000 4 C 3.043761 2.489552 1.339257 0.000000 5 H 2.724446 2.194960 3.455671 4.524538 0.000000 6 H 1.081925 2.129794 2.754895 2.891475 3.802729 7 C 2.461958 1.475708 2.501783 3.691633 1.087703 8 C 3.676477 2.497724 1.475270 2.459916 3.921211 9 H 2.902283 2.783535 2.142088 1.083321 4.751930 10 C 4.102550 2.836228 2.455376 3.646952 3.449812 11 C 3.629222 2.449541 2.844025 4.128737 2.139344 12 H 4.514769 3.456076 2.192006 2.705362 5.008499 13 H 5.151508 3.911566 3.462138 4.565523 4.313137 14 H 4.549285 3.457930 3.920963 5.184756 2.514120 15 O 3.254641 3.956924 4.057821 3.321456 5.524264 16 O 3.588492 4.012540 4.571850 4.276007 4.577609 17 S 3.137820 3.894659 4.389786 3.952662 4.933324 18 H 1.078619 2.132131 3.483683 4.101739 2.578270 19 H 4.102180 3.488589 2.133215 1.080331 5.475052 6 7 8 9 10 6 H 0.000000 7 C 3.460652 0.000000 8 C 4.052397 2.836505 0.000000 9 H 2.526342 4.109115 3.469863 0.000000 10 C 4.745422 2.440748 1.346676 4.567463 0.000000 11 C 4.524096 1.346881 2.439055 4.813456 1.463399 12 H 4.694834 3.923522 1.088420 3.781763 2.137545 13 H 5.777373 3.390458 2.135955 5.546291 1.087862 14 H 5.506323 2.136139 3.387861 5.860275 2.187048 15 O 2.544804 5.269328 5.511192 2.273904 6.448795 16 O 3.660442 4.725958 5.938046 3.484970 6.466305 17 S 2.819686 4.941197 5.854850 3.002518 6.559785 18 H 1.810655 2.734114 4.560710 3.884911 4.757768 19 H 3.870282 4.575399 2.732593 1.801116 4.023638 11 12 13 14 15 11 C 0.000000 12 H 3.447812 0.000000 13 H 2.187679 2.511134 0.000000 14 H 1.088283 4.308525 2.466284 0.000000 15 O 6.334495 5.943543 7.499095 7.322384 0.000000 16 O 5.890266 6.664131 7.527694 6.636582 2.622432 17 S 6.142388 6.487534 7.643209 7.014862 1.409342 18 H 4.002969 5.466484 5.768379 4.753554 3.793307 19 H 4.785489 2.551622 4.773903 5.803976 3.999399 16 17 18 19 16 O 0.000000 17 S 1.405446 0.000000 18 H 3.723553 3.360066 0.000000 19 H 5.107066 4.790839 5.168958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0640872 0.4788126 0.4267263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.3578268330 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000184 0.000171 -0.000306 Rot= 1.000000 0.000000 -0.000061 -0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113513335492E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=7.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=4.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.42D-07 Max=7.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.14D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=4.67D-08 Max=5.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.22D-09 Max=6.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139990 0.000325972 -0.000310423 2 6 -0.000293236 0.000205919 -0.000439617 3 6 -0.000373361 0.000224199 -0.000398206 4 6 -0.000409035 0.000350385 -0.001337405 5 1 -0.000016179 0.000010078 -0.000092448 6 1 -0.000006082 0.000030629 -0.000009212 7 6 -0.000168724 0.000030284 -0.000532357 8 6 -0.000313098 -0.000004862 0.000617934 9 1 -0.000060421 0.000044733 -0.000174245 10 6 -0.000156657 -0.000121414 0.000862997 11 6 -0.000019324 -0.000132927 0.000097906 12 1 -0.000031273 -0.000011768 0.000097198 13 1 0.000013979 -0.000020551 0.000133330 14 1 0.000014802 -0.000024243 0.000005974 15 8 0.000091103 -0.000247114 0.000422367 16 8 0.000662006 -0.000441179 0.000301614 17 16 0.001237163 -0.000280158 0.000896521 18 1 -0.000001750 0.000031037 -0.000027395 19 1 -0.000029922 0.000030981 -0.000114533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001337405 RMS 0.000375852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 12 Maximum DWI gradient std dev = 0.010272184 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 18.24099 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062617 -0.776811 -1.223764 2 6 0 -0.959891 -0.441598 -0.424579 3 6 0 -1.294487 0.969603 -0.090790 4 6 0 -0.368393 1.913251 0.123350 5 1 0 -1.515041 -2.467252 0.211899 6 1 0 0.689229 -0.042504 -1.712332 7 6 0 -1.892699 -1.452235 0.110111 8 6 0 -2.736504 1.254695 0.033653 9 1 0 0.699005 1.740374 0.054422 10 6 0 -3.619984 0.265114 0.265562 11 6 0 -3.162510 -1.117308 0.409264 12 1 0 -3.038592 2.296603 -0.055507 13 1 0 -4.687188 0.450748 0.366116 14 1 0 -3.886178 -1.846517 0.768378 15 8 0 2.737634 0.963945 -0.584787 16 8 0 2.669913 -0.904364 1.254870 17 16 0 2.918546 -0.300565 0.010429 18 1 0 0.299782 -1.795970 -1.485381 19 1 0 -0.609742 2.934762 0.378882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340368 0.000000 3 C 2.485020 1.488240 0.000000 4 C 3.039230 2.489058 1.339394 0.000000 5 H 2.721714 2.194668 3.457201 4.528956 0.000000 6 H 1.081918 2.130066 2.754793 2.883274 3.800115 7 C 2.461439 1.475605 2.502702 3.694614 1.087771 8 C 3.680107 2.498747 1.475187 2.459612 3.921305 9 H 2.893954 2.782514 2.142238 1.083502 4.757196 10 C 4.106732 2.837575 2.455856 3.648208 3.449563 11 C 3.631000 2.450185 2.845129 4.131963 2.139032 12 H 4.519755 3.457594 2.191820 2.703499 5.008695 13 H 5.157059 3.913338 3.462426 4.566162 4.312890 14 H 4.550371 3.458337 3.922443 5.189096 2.513418 15 O 3.254879 3.958903 4.062273 3.324161 5.522053 16 O 3.599706 4.026187 4.586831 4.295415 4.587400 17 S 3.147439 3.905304 4.401502 3.964555 4.938807 18 H 1.078599 2.132228 3.483528 4.097900 2.573900 19 H 4.098331 3.488261 2.133382 1.080293 5.479891 6 7 8 9 10 6 H 0.000000 7 C 3.460490 0.000000 8 C 4.057935 2.836427 0.000000 9 H 2.510014 4.112516 3.469732 0.000000 10 C 4.751422 2.440689 1.346695 4.568877 0.000000 11 C 4.526838 1.346881 2.439049 4.817007 1.463223 12 H 4.702460 3.923555 1.088476 3.780357 2.137299 13 H 5.785248 3.390582 2.135891 5.547194 1.087885 14 H 5.508423 2.136055 3.388079 5.865102 2.186931 15 O 2.545635 5.268851 5.516628 2.273200 6.452191 16 O 3.670176 4.735828 5.948298 3.510014 6.473732 17 S 2.829197 4.948167 5.865063 3.015582 6.567911 18 H 1.810475 2.733262 4.564323 3.877641 4.762188 19 H 3.863239 4.578642 2.732202 1.801293 4.025099 11 12 13 14 15 11 C 0.000000 12 H 3.447630 0.000000 13 H 2.187533 2.510541 0.000000 14 H 1.088303 4.308437 2.465939 0.000000 15 O 6.334939 5.951546 7.503037 7.321518 0.000000 16 O 5.897250 6.674601 7.533468 6.641284 2.622880 17 S 6.148608 6.499009 7.651024 7.019168 1.409254 18 H 4.004713 5.471602 5.774569 4.754392 3.790953 19 H 4.789240 2.548578 4.774521 5.809248 4.002212 16 17 18 19 16 O 0.000000 17 S 1.405355 0.000000 18 H 3.731146 3.366245 0.000000 19 H 5.124684 4.801241 5.165514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0593244 0.4775359 0.4256423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2181213353 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000182 0.000167 -0.000309 Rot= 1.000000 0.000000 -0.000061 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115258995264E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=4.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.43D-07 Max=7.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.15D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=4.71D-08 Max=5.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.27D-09 Max=6.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144064 0.000304290 -0.000317819 2 6 -0.000283523 0.000194367 -0.000433777 3 6 -0.000353258 0.000213750 -0.000389271 4 6 -0.000396422 0.000328048 -0.001289168 5 1 -0.000016922 0.000010435 -0.000089720 6 1 -0.000006567 0.000028378 -0.000010734 7 6 -0.000167293 0.000030738 -0.000517151 8 6 -0.000283169 -0.000003781 0.000594088 9 1 -0.000059566 0.000041967 -0.000167222 10 6 -0.000134019 -0.000111887 0.000838917 11 6 -0.000011854 -0.000121427 0.000099014 12 1 -0.000027488 -0.000011592 0.000093372 13 1 0.000016804 -0.000019464 0.000129418 14 1 0.000014672 -0.000022349 0.000006603 15 8 0.000048551 -0.000238629 0.000416213 16 8 0.000651532 -0.000427909 0.000295938 17 16 0.001184670 -0.000252915 0.000879796 18 1 -0.000003172 0.000028920 -0.000028216 19 1 -0.000028910 0.000029060 -0.000110282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289168 RMS 0.000363052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 12 Maximum DWI gradient std dev = 0.010603148 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 18.46902 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060626 -0.772824 -1.228144 2 6 0 -0.963657 -0.439051 -0.430451 3 6 0 -1.299358 0.971743 -0.096203 4 6 0 -0.373281 1.918164 0.106291 5 1 0 -1.516689 -2.467586 0.197658 6 1 0 0.688387 -0.037880 -1.714259 7 6 0 -1.894582 -1.451887 0.103083 8 6 0 -2.740504 1.254680 0.041592 9 1 0 0.693929 1.747165 0.027680 10 6 0 -3.621687 0.263807 0.276804 11 6 0 -3.162896 -1.118978 0.410719 12 1 0 -3.044252 2.296721 -0.040770 13 1 0 -4.688064 0.448815 0.387064 14 1 0 -3.884322 -1.850478 0.769743 15 8 0 2.737910 0.961630 -0.580614 16 8 0 2.676510 -0.908676 1.257879 17 16 0 2.924472 -0.301822 0.014892 18 1 0 0.299189 -1.791563 -1.490045 19 1 0 -0.614307 2.939802 0.361461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340475 0.000000 3 C 2.484826 1.488205 0.000000 4 C 3.034866 2.488593 1.339528 0.000000 5 H 2.719016 2.194384 3.458694 4.533269 0.000000 6 H 1.081913 2.130340 2.754736 2.875352 3.797533 7 C 2.460920 1.475506 2.503595 3.697514 1.087838 8 C 3.683657 2.499747 1.475108 2.459297 3.921395 9 H 2.885917 2.781548 2.142386 1.083677 4.762336 10 C 4.110828 2.838899 2.456323 3.649400 3.449317 11 C 3.632738 2.450821 2.846201 4.135077 2.138722 12 H 4.524624 3.459071 2.191642 2.701669 5.008883 13 H 5.162495 3.915079 3.462705 4.566746 4.312643 14 H 4.551429 3.458739 3.923880 5.193288 2.512725 15 O 3.255070 3.960562 4.066237 3.326605 5.519678 16 O 3.611318 4.040027 4.601851 4.314904 4.597519 17 S 3.157309 3.915955 4.413054 3.976413 4.944476 18 H 1.078579 2.132325 3.483390 4.094212 2.569584 19 H 4.094627 3.487953 2.133544 1.080255 5.484612 6 7 8 9 10 6 H 0.000000 7 C 3.460329 0.000000 8 C 4.063375 2.836348 0.000000 9 H 2.494147 4.115824 3.469591 0.000000 10 C 4.757320 2.440631 1.346714 4.570225 0.000000 11 C 4.529535 1.346881 2.439042 4.820435 1.463051 12 H 4.709938 3.923582 1.088529 3.778980 2.137060 13 H 5.792983 3.390701 2.135827 5.548037 1.087908 14 H 5.510485 2.135972 3.388293 5.869759 2.186817 15 O 2.546511 5.268063 5.521416 2.272652 6.454967 16 O 3.680288 4.745894 5.958481 3.535181 6.481089 17 S 2.838962 4.955170 5.874978 3.028834 6.575769 18 H 1.810289 2.732411 4.567849 3.870646 4.766506 19 H 3.856452 4.581790 2.731788 1.801464 4.026469 11 12 13 14 15 11 C 0.000000 12 H 3.447451 0.000000 13 H 2.187390 2.509963 0.000000 14 H 1.088322 4.308353 2.465603 0.000000 15 O 6.334918 5.958799 7.506295 7.320203 0.000000 16 O 5.904284 6.684921 7.539101 6.646035 2.623332 17 S 6.154711 6.510083 7.658503 7.023376 1.409165 18 H 4.006408 5.476592 5.780616 4.755195 3.788732 19 H 4.792852 2.545579 4.775056 5.814334 4.004751 16 17 18 19 16 O 0.000000 17 S 1.405265 0.000000 18 H 3.739282 3.372873 0.000000 19 H 5.142356 4.811569 5.162205 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0543636 0.4762854 0.4245922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0799133006 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000181 0.000163 -0.000312 Rot= 1.000000 0.000000 -0.000062 -0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116943544954E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=4.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.44D-07 Max=7.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=4.74D-08 Max=5.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.33D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147899 0.000283207 -0.000324221 2 6 -0.000274035 0.000182936 -0.000427180 3 6 -0.000333622 0.000203315 -0.000379560 4 6 -0.000383144 0.000305949 -0.001239947 5 1 -0.000017645 0.000010765 -0.000086907 6 1 -0.000007048 0.000026213 -0.000012144 7 6 -0.000166040 0.000031013 -0.000501503 8 6 -0.000254401 -0.000002688 0.000570139 9 1 -0.000058597 0.000039229 -0.000160178 10 6 -0.000112524 -0.000102591 0.000813752 11 6 -0.000005019 -0.000110352 0.000099571 12 1 -0.000023850 -0.000011390 0.000089526 13 1 0.000019461 -0.000018393 0.000125315 14 1 0.000014488 -0.000020516 0.000007159 15 8 0.000008238 -0.000230793 0.000409077 16 8 0.000640786 -0.000413805 0.000290027 17 16 0.001133203 -0.000226125 0.000861955 18 1 -0.000004534 0.000026871 -0.000028967 19 1 -0.000027819 0.000027156 -0.000105913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239947 RMS 0.000350304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 12 Maximum DWI gradient std dev = 0.010953188 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 18.69705 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058503 -0.768980 -1.232769 2 6 0 -0.967426 -0.436570 -0.436448 3 6 0 -1.304122 0.973825 -0.101672 4 6 0 -0.378164 1.922943 0.089282 5 1 0 -1.518494 -2.467898 0.183340 6 1 0 0.687427 -0.033453 -1.716481 7 6 0 -1.896507 -1.451525 0.096008 8 6 0 -2.744256 1.254684 0.049495 9 1 0 0.688759 1.753763 0.001084 10 6 0 -3.623163 0.262579 0.288108 11 6 0 -3.163215 -1.120557 0.412238 12 1 0 -3.049530 2.296846 -0.026101 13 1 0 -4.688608 0.446994 0.408141 14 1 0 -3.882429 -1.854268 0.771244 15 8 0 2.737779 0.959320 -0.576373 16 8 0 2.683239 -0.912997 1.260939 17 16 0 2.930352 -0.302991 0.019428 18 1 0 0.298346 -1.787313 -1.494999 19 1 0 -0.618857 2.944703 0.344123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340580 0.000000 3 C 2.484653 1.488171 0.000000 4 C 3.030668 2.488157 1.339660 0.000000 5 H 2.716358 2.194107 3.460151 4.537475 0.000000 6 H 1.081907 2.130616 2.754720 2.867708 3.794987 7 C 2.460403 1.475410 2.504461 3.700331 1.087903 8 C 3.687123 2.500721 1.475032 2.458973 3.921482 9 H 2.878168 2.780637 2.142530 1.083847 4.767347 10 C 4.114832 2.840198 2.456776 3.650529 3.449074 11 C 3.634435 2.451447 2.847238 4.138080 2.138417 12 H 4.529372 3.460506 2.191471 2.699873 5.009064 13 H 5.167809 3.916786 3.462977 4.567278 4.312396 14 H 4.552456 3.459137 3.925272 5.197333 2.512043 15 O 3.255211 3.961897 4.069707 3.328778 5.517141 16 O 3.623336 4.054068 4.616910 4.334458 4.607982 17 S 3.167438 3.926620 4.424443 3.988225 4.950345 18 H 1.078560 2.132420 3.483267 4.090674 2.565331 19 H 4.091069 3.487663 2.133701 1.080218 5.489211 6 7 8 9 10 6 H 0.000000 7 C 3.460168 0.000000 8 C 4.068712 2.836267 0.000000 9 H 2.478744 4.119039 3.469440 0.000000 10 C 4.763108 2.440573 1.346732 4.571508 0.000000 11 C 4.532182 1.346881 2.439033 4.823740 1.462883 12 H 4.717258 3.923603 1.088581 3.777629 2.136826 13 H 5.800569 3.390816 2.135766 5.548821 1.087930 14 H 5.512506 2.135891 3.388502 5.874248 2.186706 15 O 2.547428 5.266961 5.525546 2.272241 6.457117 16 O 3.690785 4.756171 5.968597 3.560449 6.488381 17 S 2.848990 4.962214 5.884593 3.042255 6.583359 18 H 1.810101 2.731563 4.571284 3.863924 4.770719 19 H 3.849919 4.584842 2.731353 1.801631 4.027751 11 12 13 14 15 11 C 0.000000 12 H 3.447276 0.000000 13 H 2.187250 2.509401 0.000000 14 H 1.088341 4.308274 2.465275 0.000000 15 O 6.334427 5.965293 7.508859 7.318435 0.000000 16 O 5.911379 6.695089 7.544599 6.650849 2.623787 17 S 6.160704 6.520753 7.665646 7.027494 1.409075 18 H 4.008056 5.481450 5.786517 4.755966 3.786648 19 H 4.796325 2.542628 4.775512 5.819232 4.007002 16 17 18 19 16 O 0.000000 17 S 1.405177 0.000000 18 H 3.747978 3.379964 0.000000 19 H 5.160062 4.821808 5.159032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0492112 0.4750603 0.4235759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.9432243752 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000179 0.000158 -0.000314 Rot= 1.000000 0.000000 -0.000063 -0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118567069892E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=4.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=7.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.17D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=4.77D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.38D-09 Max=6.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151464 0.000262778 -0.000329586 2 6 -0.000264776 0.000171664 -0.000419844 3 6 -0.000314489 0.000192928 -0.000369118 4 6 -0.000369252 0.000284170 -0.001189963 5 1 -0.000018343 0.000011066 -0.000084024 6 1 -0.000007520 0.000024137 -0.000013440 7 6 -0.000164944 0.000031113 -0.000485486 8 6 -0.000226853 -0.000001593 0.000546204 9 1 -0.000057521 0.000036528 -0.000153137 10 6 -0.000092225 -0.000093561 0.000787623 11 6 0.000001171 -0.000099732 0.000099551 12 1 -0.000020368 -0.000011165 0.000085680 13 1 0.000021941 -0.000017341 0.000121044 14 1 0.000014254 -0.000018750 0.000007635 15 8 -0.000029711 -0.000223634 0.000401004 16 8 0.000629781 -0.000398915 0.000283905 17 16 0.001082804 -0.000199865 0.000843046 18 1 -0.000005831 0.000024894 -0.000029643 19 1 -0.000026652 0.000025277 -0.000101452 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189963 RMS 0.000337634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 12 Maximum DWI gradient std dev = 0.011323595 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 18.92508 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056243 -0.765280 -1.237643 2 6 0 -0.971203 -0.434158 -0.442570 3 6 0 -1.308778 0.975848 -0.107190 4 6 0 -0.383034 1.927582 0.072341 5 1 0 -1.520464 -2.468189 0.168951 6 1 0 0.686342 -0.029220 -1.718998 7 6 0 -1.898481 -1.451151 0.088888 8 6 0 -2.747759 1.254709 0.057358 9 1 0 0.683506 1.760159 -0.025353 10 6 0 -3.624410 0.261432 0.299464 11 6 0 -3.163471 -1.122044 0.413814 12 1 0 -3.054424 2.296982 -0.011506 13 1 0 -4.688820 0.445289 0.429326 14 1 0 -3.880505 -1.857885 0.772874 15 8 0 2.737236 0.957009 -0.572067 16 8 0 2.690108 -0.917321 1.264053 17 16 0 2.936188 -0.304069 0.024035 18 1 0 0.297245 -1.783222 -1.500249 19 1 0 -0.623378 2.949457 0.326892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340683 0.000000 3 C 2.484499 1.488138 0.000000 4 C 3.026636 2.487749 1.339788 0.000000 5 H 2.713745 2.193838 3.461568 4.541573 0.000000 6 H 1.081902 2.130892 2.754740 2.860338 3.792481 7 C 2.459888 1.475319 2.505299 3.703065 1.087967 8 C 3.690503 2.501670 1.474960 2.458640 3.921566 9 H 2.870705 2.779777 2.142670 1.084011 4.772228 10 C 4.118743 2.841473 2.457216 3.651598 3.448834 11 C 3.636090 2.452064 2.848242 4.140972 2.138116 12 H 4.533995 3.461899 2.191307 2.698112 5.009236 13 H 5.172996 3.918457 3.463240 4.567760 4.312149 14 H 4.553455 3.459529 3.926619 5.201232 2.511372 15 O 3.255302 3.962908 4.072677 3.330669 5.514444 16 O 3.635773 4.068317 4.632006 4.354061 4.618804 17 S 3.177834 3.937302 4.435667 3.999978 4.956426 18 H 1.078541 2.132515 3.483159 4.087284 2.561147 19 H 4.087656 3.487393 2.133854 1.080181 5.493687 6 7 8 9 10 6 H 0.000000 7 C 3.460007 0.000000 8 C 4.073938 2.836186 0.000000 9 H 2.463802 4.122162 3.469280 0.000000 10 C 4.768779 2.440515 1.346749 4.572727 0.000000 11 C 4.534778 1.346881 2.439022 4.826923 1.462718 12 H 4.724413 3.923619 1.088631 3.776306 2.136598 13 H 5.807997 3.390926 2.135706 5.549550 1.087950 14 H 5.514484 2.135811 3.388705 5.878572 2.186597 15 O 2.548385 5.265545 5.529012 2.271949 6.458633 16 O 3.701674 4.766669 5.978647 3.585793 6.495616 17 S 2.859285 4.969308 5.893908 3.055822 6.590683 18 H 1.809909 2.730722 4.574628 3.857469 4.774825 19 H 3.843638 4.587798 2.730900 1.801792 4.028949 11 12 13 14 15 11 C 0.000000 12 H 3.447103 0.000000 13 H 2.187113 2.508855 0.000000 14 H 1.088359 4.308199 2.464956 0.000000 15 O 6.333464 5.971020 7.510723 7.316214 0.000000 16 O 5.918547 6.705105 7.549970 6.655740 2.624246 17 S 6.166591 6.531014 7.672453 7.031529 1.408984 18 H 4.009657 5.486174 5.792268 4.756707 3.784699 19 H 4.799661 2.539728 4.775895 5.823943 4.008953 16 17 18 19 16 O 0.000000 17 S 1.405090 0.000000 18 H 3.757253 3.387529 0.000000 19 H 5.177783 4.831942 5.155991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0438744 0.4738595 0.4225929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8080780081 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000178 0.000154 -0.000317 Rot= 1.000000 0.000000 -0.000063 -0.000022 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120129809387E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.61D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=4.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.46D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.19D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=4.80D-08 Max=5.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154726 0.000243048 -0.000333876 2 6 -0.000255743 0.000160590 -0.000411797 3 6 -0.000295889 0.000182623 -0.000357993 4 6 -0.000354810 0.000262792 -0.001139435 5 1 -0.000019013 0.000011340 -0.000081083 6 1 -0.000007979 0.000022153 -0.000014618 7 6 -0.000163983 0.000031043 -0.000469180 8 6 -0.000200574 -0.000000504 0.000522395 9 1 -0.000056347 0.000033875 -0.000146120 10 6 -0.000073171 -0.000084829 0.000760652 11 6 0.000006707 -0.000089593 0.000098941 12 1 -0.000017050 -0.000010924 0.000081853 13 1 0.000024233 -0.000016311 0.000116626 14 1 0.000013968 -0.000017056 0.000008024 15 8 -0.000065180 -0.000217169 0.000392038 16 8 0.000618523 -0.000383283 0.000277603 17 16 0.001033507 -0.000174218 0.000823126 18 1 -0.000007059 0.000022995 -0.000030235 19 1 -0.000025416 0.000023430 -0.000096922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139435 RMS 0.000325066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 12 Maximum DWI gradient std dev = 0.011716511 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 19.15311 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053841 -0.761726 -1.242767 2 6 0 -0.974991 -0.431819 -0.448813 3 6 0 -1.313323 0.977809 -0.112749 4 6 0 -0.387882 1.932073 0.055482 5 1 0 -1.522607 -2.468462 0.154499 6 1 0 0.685127 -0.025183 -1.721813 7 6 0 -1.900508 -1.450767 0.081727 8 6 0 -2.751012 1.254755 0.065179 9 1 0 0.678181 1.766342 -0.051614 10 6 0 -3.625430 0.260367 0.310860 11 6 0 -3.163669 -1.123437 0.415445 12 1 0 -3.058927 2.297131 0.003010 13 1 0 -4.688699 0.443702 0.450599 14 1 0 -3.878558 -1.861327 0.774631 15 8 0 2.736277 0.954691 -0.567704 16 8 0 2.697122 -0.921637 1.267222 17 16 0 2.941980 -0.305051 0.028713 18 1 0 0.295880 -1.779291 -1.505805 19 1 0 -0.627856 2.954058 0.309790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340783 0.000000 3 C 2.484363 1.488106 0.000000 4 C 3.022768 2.487368 1.339912 0.000000 5 H 2.711178 2.193577 3.462947 4.545560 0.000000 6 H 1.081897 2.131167 2.754793 2.853240 3.790019 7 C 2.459379 1.475232 2.506110 3.705716 1.088029 8 C 3.693795 2.502593 1.474892 2.458300 3.921645 9 H 2.863524 2.778966 2.142804 1.084170 4.776977 10 C 4.122557 2.842720 2.457642 3.652607 3.448597 11 C 3.637702 2.452670 2.849211 4.143756 2.137819 12 H 4.538490 3.463250 2.191150 2.696387 5.009401 13 H 5.178053 3.920090 3.463494 4.568194 4.311903 14 H 4.554425 3.459915 3.927921 5.204986 2.510713 15 O 3.255343 3.963591 4.075142 3.332267 5.511591 16 O 3.648637 4.082782 4.647138 4.373697 4.630003 17 S 3.188504 3.948007 4.446724 4.011661 4.962732 18 H 1.078522 2.132610 3.483065 4.084039 2.557041 19 H 4.084384 3.487140 2.134002 1.080145 5.498037 6 7 8 9 10 6 H 0.000000 7 C 3.459849 0.000000 8 C 4.079047 2.836103 0.000000 9 H 2.449321 4.125191 3.469110 0.000000 10 C 4.774327 2.440459 1.346764 4.573884 0.000000 11 C 4.537319 1.346881 2.439010 4.829987 1.462558 12 H 4.731394 3.923629 1.088679 3.775009 2.136376 13 H 5.815258 3.391031 2.135647 5.550225 1.087970 14 H 5.516419 2.135734 3.388901 5.882731 2.186491 15 O 2.549380 5.263816 5.531810 2.271758 6.459511 16 O 3.712962 4.777403 5.988635 3.611188 6.502802 17 S 2.869853 4.976461 5.902922 3.069513 6.597741 18 H 1.809715 2.729891 4.577879 3.851277 4.778823 19 H 3.837605 4.590658 2.730431 1.801948 4.030065 11 12 13 14 15 11 C 0.000000 12 H 3.446934 0.000000 13 H 2.186979 2.508325 0.000000 14 H 1.088376 4.308128 2.464647 0.000000 15 O 6.332027 5.975972 7.511879 7.313540 0.000000 16 O 5.925801 6.714968 7.555222 6.660723 2.624708 17 S 6.172380 6.540863 7.678925 7.035491 1.408892 18 H 4.011212 5.490762 5.797865 4.757420 3.782887 19 H 4.802861 2.536882 4.776208 5.828471 4.010593 16 17 18 19 16 O 0.000000 17 S 1.405005 0.000000 18 H 3.767123 3.395582 0.000000 19 H 5.195495 4.841955 5.153083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0383614 0.4726823 0.4216429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6744968069 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000176 0.000150 -0.000320 Rot= 1.000000 -0.000001 -0.000064 -0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121632146854E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.61D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.73D-06 Max=4.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.46D-07 Max=7.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.20D-07 Max=2.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=4.84D-08 Max=5.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.49D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157662 0.000224051 -0.000337065 2 6 -0.000246933 0.000149755 -0.000403064 3 6 -0.000277846 0.000172440 -0.000346252 4 6 -0.000339885 0.000241884 -0.001088566 5 1 -0.000019652 0.000011582 -0.000078106 6 1 -0.000008421 0.000020263 -0.000015676 7 6 -0.000163131 0.000030807 -0.000452647 8 6 -0.000175603 0.000000563 0.000498806 9 1 -0.000055087 0.000031282 -0.000139155 10 6 -0.000055398 -0.000076420 0.000732956 11 6 0.000011581 -0.000079955 0.000097738 12 1 -0.000013898 -0.000010670 0.000078065 13 1 0.000026331 -0.000015307 0.000112096 14 1 0.000013633 -0.000015438 0.000008319 15 8 -0.000098049 -0.000211493 0.000382274 16 8 0.000607032 -0.000366923 0.000271082 17 16 0.000985313 -0.000149213 0.000802272 18 1 -0.000008211 0.000021175 -0.000030735 19 1 -0.000024115 0.000021617 -0.000092341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088566 RMS 0.000312619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 31 Maximum DWI gradient std dev = 0.012137353 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 19.38114 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051292 -0.758319 -1.248144 2 6 0 -0.978792 -0.429555 -0.455174 3 6 0 -1.317757 0.979705 -0.118342 4 6 0 -0.392698 1.936410 0.038723 5 1 0 -1.524932 -2.468717 0.139989 6 1 0 0.683773 -0.021340 -1.724927 7 6 0 -1.902595 -1.450373 0.074525 8 6 0 -2.754012 1.254825 0.072955 9 1 0 0.672795 1.772301 -0.077685 10 6 0 -3.626224 0.259388 0.322288 11 6 0 -3.163815 -1.124737 0.417124 12 1 0 -3.063035 2.297297 0.017444 13 1 0 -4.688246 0.442238 0.471939 14 1 0 -3.876596 -1.864593 0.776505 15 8 0 2.734899 0.952358 -0.563291 16 8 0 2.704289 -0.925937 1.270448 17 16 0 2.947731 -0.305935 0.033461 18 1 0 0.294243 -1.775521 -1.511671 19 1 0 -0.632275 2.958498 0.292841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340880 0.000000 3 C 2.484245 1.488075 0.000000 4 C 3.019059 2.487013 1.340033 0.000000 5 H 2.708663 2.193324 3.464285 4.549435 0.000000 6 H 1.081893 2.131440 2.754874 2.846408 3.787604 7 C 2.458875 1.475148 2.506893 3.708284 1.088090 8 C 3.696996 2.503490 1.474827 2.457953 3.921721 9 H 2.856620 2.778203 2.142932 1.084323 4.781592 10 C 4.126270 2.843939 2.458054 3.653560 3.448365 11 C 3.639270 2.453264 2.850146 4.146432 2.137527 12 H 4.542855 3.464558 2.191000 2.694698 5.009557 13 H 5.182976 3.921685 3.463741 4.568584 4.311659 14 H 4.555365 3.460294 3.929178 5.208598 2.510068 15 O 3.255332 3.963947 4.077100 3.333562 5.508586 16 O 3.661938 4.097469 4.662302 4.393347 4.641597 17 S 3.199457 3.958741 4.457612 4.023258 4.969275 18 H 1.078504 2.132704 3.482984 4.080936 2.553018 19 H 4.081253 3.486905 2.134146 1.080110 5.502260 6 7 8 9 10 6 H 0.000000 7 C 3.459691 0.000000 8 C 4.084035 2.836019 0.000000 9 H 2.435298 4.128127 3.468930 0.000000 10 C 4.779746 2.440403 1.346779 4.574981 0.000000 11 C 4.539802 1.346881 2.438997 4.832933 1.462402 12 H 4.738197 3.923634 1.088726 3.773738 2.136161 13 H 5.822346 3.391131 2.135590 5.550848 1.087989 14 H 5.518307 2.135658 3.389091 5.886730 2.186388 15 O 2.550412 5.261775 5.533935 2.271649 6.459747 16 O 3.724654 4.788386 5.998562 3.636608 6.509945 17 S 2.880699 4.983682 5.911633 3.083303 6.604536 18 H 1.809520 2.729072 4.581036 3.845342 4.782710 19 H 3.831815 4.593421 2.729949 1.802099 4.031103 11 12 13 14 15 11 C 0.000000 12 H 3.446769 0.000000 13 H 2.186849 2.507811 0.000000 14 H 1.088392 4.308059 2.464347 0.000000 15 O 6.330115 5.980146 7.512323 7.310412 0.000000 16 O 5.933154 6.724677 7.560363 6.665815 2.625172 17 S 6.178076 6.550297 7.685062 7.039387 1.408799 18 H 4.012721 5.495211 5.803305 4.758106 3.781210 19 H 4.805928 2.534093 4.776457 5.832817 4.011909 16 17 18 19 16 O 0.000000 17 S 1.404920 0.000000 18 H 3.777605 3.404133 0.000000 19 H 5.213176 4.851830 5.150304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0326814 0.4715274 0.4207255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.5425068315 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000174 0.000145 -0.000322 Rot= 1.000000 -0.000001 -0.000064 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123074598814E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.73D-06 Max=4.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.46D-07 Max=7.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.21D-07 Max=2.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=4.87D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.54D-09 Max=6.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160231 0.000205820 -0.000339132 2 6 -0.000238350 0.000139176 -0.000393694 3 6 -0.000260396 0.000162392 -0.000333940 4 6 -0.000324551 0.000221527 -0.001037564 5 1 -0.000020254 0.000011801 -0.000075093 6 1 -0.000008843 0.000018463 -0.000016614 7 6 -0.000162378 0.000030415 -0.000435994 8 6 -0.000151969 0.000001611 0.000475545 9 1 -0.000053743 0.000028751 -0.000132247 10 6 -0.000038930 -0.000068374 0.000704707 11 6 0.000015795 -0.000070830 0.000095928 12 1 -0.000010917 -0.000010408 0.000074327 13 1 0.000028232 -0.000014333 0.000107454 14 1 0.000013251 -0.000013896 0.000008525 15 8 -0.000128245 -0.000206442 0.000371684 16 8 0.000595289 -0.000349950 0.000264506 17 16 0.000938290 -0.000125018 0.000780490 18 1 -0.000009290 0.000019442 -0.000031145 19 1 -0.000022760 0.000019855 -0.000087741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037564 RMS 0.000300316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 31 Maximum DWI gradient std dev = 0.012578901 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 19.60917 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048590 -0.755060 -1.253774 2 6 0 -0.982610 -0.427369 -0.461652 3 6 0 -1.322076 0.981534 -0.123961 4 6 0 -0.397472 1.940586 0.022082 5 1 0 -1.527449 -2.468958 0.125426 6 1 0 0.682277 -0.017690 -1.728339 7 6 0 -1.904747 -1.449972 0.067284 8 6 0 -2.756758 1.254918 0.080686 9 1 0 0.667360 1.778028 -0.103550 10 6 0 -3.626793 0.258495 0.333735 11 6 0 -3.163913 -1.125944 0.418844 12 1 0 -3.066746 2.297482 0.031792 13 1 0 -4.687462 0.440902 0.493324 14 1 0 -3.874627 -1.867681 0.778487 15 8 0 2.733099 0.950005 -0.558836 16 8 0 2.711614 -0.930208 1.273733 17 16 0 2.953442 -0.306718 0.038279 18 1 0 0.292327 -1.771911 -1.517855 19 1 0 -0.636619 2.962770 0.276070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340975 0.000000 3 C 2.484142 1.488046 0.000000 4 C 3.015508 2.486684 1.340150 0.000000 5 H 2.706203 2.193079 3.465583 4.553197 0.000000 6 H 1.081890 2.131709 2.754979 2.839838 3.785241 7 C 2.458378 1.475068 2.507648 3.710769 1.088149 8 C 3.700105 2.504360 1.474765 2.457602 3.921792 9 H 2.849987 2.777484 2.143053 1.084471 4.786074 10 C 4.129882 2.845128 2.458453 3.654459 3.448136 11 C 3.640794 2.453846 2.851046 4.149003 2.137241 12 H 4.547089 3.465822 2.190857 2.693046 5.009706 13 H 5.187761 3.923238 3.463978 4.568932 4.311417 14 H 4.556275 3.460665 3.930389 5.212068 2.509436 15 O 3.255268 3.963975 4.078548 3.334545 5.505432 16 O 3.675685 4.112384 4.677496 4.412993 4.653602 17 S 3.210697 3.969508 4.468330 4.034757 4.976068 18 H 1.078486 2.132798 3.482915 4.077974 2.549084 19 H 4.078259 3.486687 2.134285 1.080075 5.506355 6 7 8 9 10 6 H 0.000000 7 C 3.459536 0.000000 8 C 4.088895 2.835935 0.000000 9 H 2.421728 4.130969 3.468742 0.000000 10 C 4.785030 2.440348 1.346793 4.576019 0.000000 11 C 4.542224 1.346881 2.438981 4.835763 1.462250 12 H 4.744814 3.923635 1.088772 3.772493 2.135951 13 H 5.829253 3.391226 2.135535 5.551422 1.088007 14 H 5.520147 2.135584 3.389275 5.890572 2.186288 15 O 2.551479 5.259423 5.535385 2.271603 6.459341 16 O 3.736755 4.799632 6.008430 3.662025 6.517056 17 S 2.891828 4.990979 5.920042 3.097168 6.611071 18 H 1.809325 2.728268 4.584098 3.839659 4.786485 19 H 3.826263 4.596089 2.729455 1.802245 4.032068 11 12 13 14 15 11 C 0.000000 12 H 3.446606 0.000000 13 H 2.186722 2.507314 0.000000 14 H 1.088408 4.307994 2.464057 0.000000 15 O 6.327730 5.983539 7.512054 7.306834 0.000000 16 O 5.940620 6.734230 7.565402 6.671034 2.625637 17 S 6.183688 6.559312 7.690866 7.043227 1.408705 18 H 4.014184 5.499522 5.808587 4.758767 3.779671 19 H 4.808865 2.531363 4.776646 5.836984 4.012890 16 17 18 19 16 O 0.000000 17 S 1.404837 0.000000 18 H 3.788717 3.413191 0.000000 19 H 5.230801 4.861547 5.147652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0268441 0.4703939 0.4198401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.4121275810 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000173 0.000140 -0.000325 Rot= 1.000000 -0.000002 -0.000065 -0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124457802555E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=7.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.73D-06 Max=4.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.46D-07 Max=7.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.22D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=4.90D-08 Max=5.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=6.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162423 0.000188379 -0.000340073 2 6 -0.000229981 0.000128890 -0.000383732 3 6 -0.000243555 0.000152510 -0.000321127 4 6 -0.000308886 0.000201779 -0.000986616 5 1 -0.000020818 0.000011994 -0.000072063 6 1 -0.000009238 0.000016753 -0.000017427 7 6 -0.000161708 0.000029876 -0.000419278 8 6 -0.000129689 0.000002624 0.000452693 9 1 -0.000052327 0.000026293 -0.000125420 10 6 -0.000023785 -0.000060708 0.000676017 11 6 0.000019355 -0.000062231 0.000093520 12 1 -0.000008108 -0.000010143 0.000070655 13 1 0.000029929 -0.000013392 0.000102736 14 1 0.000012821 -0.000012436 0.000008637 15 8 -0.000155672 -0.000202080 0.000360365 16 8 0.000583304 -0.000332384 0.000257852 17 16 0.000892429 -0.000101662 0.000757853 18 1 -0.000010290 0.000017795 -0.000031455 19 1 -0.000021359 0.000018143 -0.000083137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986616 RMS 0.000288173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 23 Maximum DWI gradient std dev = 0.013047128 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 19.83720 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045731 -0.751952 -1.259657 2 6 0 -0.986450 -0.425264 -0.468241 3 6 0 -1.326280 0.983292 -0.129596 4 6 0 -0.402194 1.944594 0.005576 5 1 0 -1.530165 -2.469186 0.110816 6 1 0 0.680631 -0.014234 -1.732050 7 6 0 -1.906973 -1.449565 0.060005 8 6 0 -2.759250 1.255036 0.088371 9 1 0 0.661889 1.783511 -0.129192 10 6 0 -3.627141 0.257691 0.345190 11 6 0 -3.163972 -1.127058 0.420600 12 1 0 -3.070056 2.297690 0.046053 13 1 0 -4.686351 0.439696 0.514732 14 1 0 -3.872661 -1.870593 0.780569 15 8 0 2.730877 0.947623 -0.554347 16 8 0 2.719106 -0.934440 1.277080 17 16 0 2.959114 -0.307397 0.043163 18 1 0 0.290127 -1.768464 -1.524361 19 1 0 -0.640871 2.966867 0.259501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341067 0.000000 3 C 2.484054 1.488017 0.000000 4 C 3.012111 2.486380 1.340264 0.000000 5 H 2.703800 2.192842 3.466839 4.556847 0.000000 6 H 1.081888 2.131974 2.755106 2.833525 3.782930 7 C 2.457889 1.474992 2.508376 3.713171 1.088206 8 C 3.703120 2.505204 1.474706 2.457246 3.921860 9 H 2.843620 2.776807 2.143167 1.084612 4.790421 10 C 4.133388 2.846287 2.458837 3.655306 3.447912 11 C 3.642273 2.454415 2.851912 4.151470 2.136960 12 H 4.551189 3.467044 2.190719 2.691431 5.009847 13 H 5.192406 3.924750 3.464207 4.569240 4.311177 14 H 4.557156 3.461029 3.931554 5.215401 2.508818 15 O 3.255153 3.963678 4.079486 3.335206 5.502136 16 O 3.689888 4.127536 4.692716 4.432615 4.666040 17 S 3.222230 3.980313 4.478875 4.046142 4.983125 18 H 1.078469 2.132891 3.482859 4.075147 2.545247 19 H 4.075400 3.486486 2.134421 1.080040 5.510320 6 7 8 9 10 6 H 0.000000 7 C 3.459382 0.000000 8 C 4.093624 2.835851 0.000000 9 H 2.408608 4.133718 3.468546 0.000000 10 C 4.790174 2.440294 1.346806 4.577001 0.000000 11 C 4.544584 1.346880 2.438964 4.838480 1.462102 12 H 4.751242 3.923631 1.088815 3.771273 2.135748 13 H 5.835972 3.391317 2.135482 5.551949 1.088024 14 H 5.521937 2.135511 3.389451 5.894258 2.186190 15 O 2.552579 5.256765 5.536161 2.271602 6.458294 16 O 3.749270 4.811157 6.018241 3.687412 6.524144 17 S 2.903241 4.998362 5.928147 3.111084 6.617348 18 H 1.809130 2.727482 4.587064 3.834218 4.790148 19 H 3.820944 4.598662 2.728952 1.802387 4.032962 11 12 13 14 15 11 C 0.000000 12 H 3.446448 0.000000 13 H 2.186599 2.506833 0.000000 14 H 1.088422 4.307931 2.463776 0.000000 15 O 6.324876 5.986149 7.511071 7.302811 0.000000 16 O 5.948215 6.743626 7.570351 6.676399 2.626105 17 S 6.189222 6.567905 7.696340 7.047020 1.408611 18 H 4.015604 5.503694 5.813708 4.759405 3.778268 19 H 4.811674 2.528695 4.776782 5.840976 4.013525 16 17 18 19 16 O 0.000000 17 S 1.404756 0.000000 18 H 3.800475 3.422767 0.000000 19 H 5.248344 4.871088 5.145123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0208605 0.4692805 0.4189862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.2833760454 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000171 0.000135 -0.000327 Rot= 1.000000 -0.000003 -0.000065 -0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125782504045E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=4.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=7.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.23D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=4.93D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.63D-09 Max=6.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164216 0.000171742 -0.000339885 2 6 -0.000221829 0.000118916 -0.000373217 3 6 -0.000227335 0.000142819 -0.000307879 4 6 -0.000292972 0.000182698 -0.000935896 5 1 -0.000021343 0.000012163 -0.000069035 6 1 -0.000009602 0.000015134 -0.000018115 7 6 -0.000161089 0.000029202 -0.000402580 8 6 -0.000108778 0.000003592 0.000430321 9 1 -0.000050848 0.000023917 -0.000118690 10 6 -0.000009971 -0.000053446 0.000647018 11 6 0.000022262 -0.000054158 0.000090538 12 1 -0.000005474 -0.000009879 0.000067062 13 1 0.000031421 -0.000012488 0.000097965 14 1 0.000012347 -0.000011057 0.000008656 15 8 -0.000180257 -0.000198380 0.000348375 16 8 0.000571081 -0.000314276 0.000251153 17 16 0.000847734 -0.000079223 0.000734421 18 1 -0.000011210 0.000016237 -0.000031662 19 1 -0.000019920 0.000016485 -0.000078550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935896 RMS 0.000276203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 39 Maximum DWI gradient std dev = 0.013544644 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 20.06522 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042709 -0.748996 -1.265792 2 6 0 -0.990313 -0.423241 -0.474939 3 6 0 -1.330366 0.984978 -0.135238 4 6 0 -0.406854 1.948428 -0.010778 5 1 0 -1.533092 -2.469404 0.096164 6 1 0 0.678830 -0.010971 -1.736057 7 6 0 -1.909277 -1.449155 0.052688 8 6 0 -2.761487 1.255180 0.096009 9 1 0 0.656392 1.788740 -0.154596 10 6 0 -3.627270 0.256977 0.356642 11 6 0 -3.163997 -1.128079 0.422381 12 1 0 -3.072962 2.297923 0.060229 13 1 0 -4.684916 0.438624 0.536143 14 1 0 -3.870710 -1.873327 0.782736 15 8 0 2.728234 0.945203 -0.549835 16 8 0 2.726772 -0.938619 1.280493 17 16 0 2.964746 -0.307968 0.048113 18 1 0 0.287636 -1.765180 -1.531192 19 1 0 -0.645015 2.970783 0.243157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341156 0.000000 3 C 2.483979 1.487989 0.000000 4 C 3.008864 2.486098 1.340374 0.000000 5 H 2.701458 2.192612 3.468054 4.560382 0.000000 6 H 1.081886 2.132234 2.755250 2.827462 3.780677 7 C 2.457410 1.474919 2.509075 3.715492 1.088261 8 C 3.706041 2.506020 1.474650 2.456887 3.921923 9 H 2.837511 2.776170 2.143272 1.084747 4.794634 10 C 4.136789 2.847414 2.459208 3.656103 3.447693 11 C 3.643706 2.454971 2.852744 4.153837 2.136685 12 H 4.555157 3.468222 2.190587 2.689855 5.009980 13 H 5.196908 3.926218 3.464428 4.569513 4.310940 14 H 4.558008 3.461384 3.932675 5.218599 2.508216 15 O 3.254988 3.963059 4.079914 3.335538 5.498704 16 O 3.704553 4.142930 4.707959 4.452193 4.678929 17 S 3.234061 3.991161 4.489244 4.057398 4.990457 18 H 1.078451 2.132985 3.482813 4.072452 2.541509 19 H 4.072671 3.486300 2.134552 1.080006 5.514156 6 7 8 9 10 6 H 0.000000 7 C 3.459231 0.000000 8 C 4.098217 2.835766 0.000000 9 H 2.395931 4.136374 3.468341 0.000000 10 C 4.795173 2.440241 1.346818 4.577928 0.000000 11 C 4.546878 1.346880 2.438945 4.841085 1.461958 12 H 4.757476 3.923623 1.088857 3.770079 2.135552 13 H 5.842499 3.391403 2.135430 5.552432 1.088040 14 H 5.523676 2.135441 3.389620 5.897794 2.186095 15 O 2.553712 5.253807 5.536265 2.271628 6.456608 16 O 3.762202 4.822976 6.027996 3.712740 6.531217 17 S 2.914941 5.005840 5.935948 3.125024 6.623370 18 H 1.808936 2.726715 4.589936 3.829014 4.793697 19 H 3.815850 4.601140 2.728443 1.802524 4.033791 11 12 13 14 15 11 C 0.000000 12 H 3.446292 0.000000 13 H 2.186480 2.506369 0.000000 14 H 1.088436 4.307870 2.463505 0.000000 15 O 6.321557 5.987979 7.509378 7.298350 0.000000 16 O 5.955955 6.752863 7.575221 6.681931 2.626573 17 S 6.194687 6.576073 7.701487 7.050779 1.408516 18 H 4.016979 5.507726 5.818668 4.760021 3.777003 19 H 4.814360 2.526090 4.776868 5.844797 4.013803 16 17 18 19 16 O 0.000000 17 S 1.404675 0.000000 18 H 3.812894 3.432869 0.000000 19 H 5.265779 4.880433 5.142713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0147419 0.4681858 0.4181632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.1562636967 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000170 0.000130 -0.000329 Rot= 1.000000 -0.000004 -0.000066 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127049544567E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=7.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=4.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.44D-07 Max=7.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.24D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=4.97D-08 Max=5.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.68D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165590 0.000155919 -0.000338573 2 6 -0.000213886 0.000109279 -0.000362202 3 6 -0.000211759 0.000133339 -0.000294262 4 6 -0.000276891 0.000164336 -0.000885572 5 1 -0.000021828 0.000012313 -0.000066018 6 1 -0.000009934 0.000013602 -0.000018679 7 6 -0.000160511 0.000028403 -0.000385968 8 6 -0.000089234 0.000004507 0.000408492 9 1 -0.000049316 0.000021631 -0.000112070 10 6 0.000002516 -0.000046609 0.000617841 11 6 0.000024529 -0.000046612 0.000087002 12 1 -0.000003013 -0.000009622 0.000063561 13 1 0.000032709 -0.000011623 0.000093164 14 1 0.000011829 -0.000009760 0.000008580 15 8 -0.000201942 -0.000195313 0.000335774 16 8 0.000558619 -0.000295671 0.000244433 17 16 0.000804202 -0.000057775 0.000710258 18 1 -0.000012049 0.000014770 -0.000031765 19 1 -0.000018453 0.000014886 -0.000073996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885572 RMS 0.000264418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 37 Maximum DWI gradient std dev = 0.014074547 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 20.29325 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039521 -0.746192 -1.272178 2 6 0 -0.994204 -0.421304 -0.481740 3 6 0 -1.334332 0.986588 -0.140879 4 6 0 -0.411440 1.952081 -0.026960 5 1 0 -1.536238 -2.469614 0.081471 6 1 0 0.676869 -0.007901 -1.740357 7 6 0 -1.911668 -1.448744 0.045333 8 6 0 -2.763469 1.255350 0.103602 9 1 0 0.650883 1.793706 -0.179743 10 6 0 -3.627185 0.256353 0.368080 11 6 0 -3.163997 -1.129008 0.424180 12 1 0 -3.075461 2.298184 0.074319 13 1 0 -4.683162 0.437690 0.557533 14 1 0 -3.868784 -1.875884 0.784975 15 8 0 2.725173 0.942737 -0.545309 16 8 0 2.734617 -0.942729 1.283974 17 16 0 2.970341 -0.308429 0.053125 18 1 0 0.284848 -1.762058 -1.538353 19 1 0 -0.649033 2.974511 0.227064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341243 0.000000 3 C 2.483916 1.487963 0.000000 4 C 3.005763 2.485839 1.340479 0.000000 5 H 2.699178 2.192392 3.469227 4.563805 0.000000 6 H 1.081886 2.132488 2.755408 2.821644 3.778482 7 C 2.456940 1.474849 2.509748 3.717731 1.088315 8 C 3.708867 2.506810 1.474597 2.456526 3.921983 9 H 2.831653 2.775569 2.143369 1.084876 4.798712 10 C 4.140082 2.848509 2.459564 3.656852 3.447478 11 C 3.645094 2.455512 2.853543 4.156105 2.136417 12 H 4.558990 3.469358 2.190461 2.688317 5.010105 13 H 5.201265 3.927642 3.464640 4.569751 4.310706 14 H 4.558830 3.461731 3.933751 5.221665 2.507629 15 O 3.254772 3.962122 4.079837 3.335536 5.495144 16 O 3.719689 4.158574 4.723222 4.471706 4.692291 17 S 3.246194 4.002054 4.499436 4.068509 4.998077 18 H 1.078434 2.133079 3.482777 4.069884 2.537876 19 H 4.070069 3.486130 2.134679 1.079972 5.517864 6 7 8 9 10 6 H 0.000000 7 C 3.459082 0.000000 8 C 4.102672 2.835681 0.000000 9 H 2.383690 4.138939 3.468128 0.000000 10 C 4.800023 2.440189 1.346829 4.578803 0.000000 11 C 4.549105 1.346879 2.438925 4.843583 1.461819 12 H 4.763513 3.923611 1.088898 3.768910 2.135361 13 H 5.848828 3.391484 2.135379 5.552873 1.088055 14 H 5.525362 2.135373 3.389782 5.901184 2.186003 15 O 2.554877 5.250555 5.535702 2.271665 6.454289 16 O 3.775554 4.835106 6.037697 3.737980 6.538287 17 S 2.926928 5.013422 5.943445 3.138963 6.629143 18 H 1.808744 2.725970 4.592712 3.824038 4.797132 19 H 3.810977 4.603527 2.727929 1.802657 4.034558 11 12 13 14 15 11 C 0.000000 12 H 3.446140 0.000000 13 H 2.186364 2.505920 0.000000 14 H 1.088449 4.307811 2.463244 0.000000 15 O 6.317781 5.989033 7.506981 7.293459 0.000000 16 O 5.963858 6.761937 7.580022 6.687652 2.627042 17 S 6.200092 6.583814 7.706312 7.054513 1.408421 18 H 4.018310 5.511620 5.823466 4.760616 3.775876 19 H 4.816924 2.523549 4.776910 5.848452 4.013718 16 17 18 19 16 O 0.000000 17 S 1.404596 0.000000 18 H 3.825991 3.443504 0.000000 19 H 5.283078 4.889562 5.140420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0085006 0.4671085 0.4173704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.0307948778 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000168 0.000125 -0.000331 Rot= 1.000000 -0.000005 -0.000066 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128259848595E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.43D-07 Max=7.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.24D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.00D-08 Max=5.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.72D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166534 0.000140915 -0.000336151 2 6 -0.000206141 0.000100002 -0.000350737 3 6 -0.000196836 0.000124089 -0.000280347 4 6 -0.000260725 0.000146735 -0.000835794 5 1 -0.000022271 0.000012443 -0.000063025 6 1 -0.000010226 0.000012158 -0.000019119 7 6 -0.000159959 0.000027491 -0.000369507 8 6 -0.000071051 0.000005361 0.000387260 9 1 -0.000047741 0.000019440 -0.000105573 10 6 0.000013684 -0.000040217 0.000588610 11 6 0.000026170 -0.000039588 0.000082936 12 1 -0.000000723 -0.000009376 0.000060159 13 1 0.000033796 -0.000010802 0.000088358 14 1 0.000011269 -0.000008544 0.000008416 15 8 -0.000220681 -0.000192849 0.000322635 16 8 0.000545921 -0.000276614 0.000237710 17 16 0.000761821 -0.000037385 0.000685428 18 1 -0.000012806 0.000013393 -0.000031762 19 1 -0.000016968 0.000013347 -0.000069495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835794 RMS 0.000252829 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 39 Maximum DWI gradient std dev = 0.014640882 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 20.52128 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036162 -0.743542 -1.278813 2 6 0 -0.998126 -0.419455 -0.488640 3 6 0 -1.338178 0.988120 -0.146507 4 6 0 -0.415942 1.955547 -0.042953 5 1 0 -1.539614 -2.469819 0.066739 6 1 0 0.674745 -0.005024 -1.744947 7 6 0 -1.914154 -1.448334 0.037940 8 6 0 -2.765196 1.255548 0.111150 9 1 0 0.645375 1.798400 -0.204617 10 6 0 -3.626891 0.255822 0.379492 11 6 0 -3.163982 -1.129845 0.425985 12 1 0 -3.077550 2.298475 0.088328 13 1 0 -4.681097 0.436898 0.578882 14 1 0 -3.866896 -1.878266 0.787270 15 8 0 2.721699 0.940215 -0.540781 16 8 0 2.742651 -0.946755 1.287529 17 16 0 2.975899 -0.308779 0.058198 18 1 0 0.281756 -1.759100 -1.545845 19 1 0 -0.652907 2.978043 0.211247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341326 0.000000 3 C 2.483863 1.487937 0.000000 4 C 3.002803 2.485601 1.340581 0.000000 5 H 2.696963 2.192179 3.470359 4.567115 0.000000 6 H 1.081887 2.132735 2.755577 2.816064 3.776348 7 C 2.456482 1.474783 2.510394 3.719891 1.088366 8 C 3.711598 2.507572 1.474546 2.456164 3.922038 9 H 2.826040 2.775004 2.143458 1.084999 4.802656 10 C 4.143267 2.849571 2.459907 3.657557 3.447269 11 C 3.646434 2.456038 2.854310 4.158277 2.136155 12 H 4.562690 3.470452 2.190341 2.686818 5.010223 13 H 5.205477 3.929022 3.464844 4.569958 4.310476 14 H 4.559622 3.462068 3.934784 5.224603 2.507059 15 O 3.254510 3.960874 4.079258 3.335194 5.491466 16 O 3.735303 4.174474 4.738498 4.491129 4.706150 17 S 3.258631 4.012998 4.509446 4.079459 5.005999 18 H 1.078416 2.133174 3.482750 4.067441 2.534351 19 H 4.067590 3.485974 2.134802 1.079939 5.521443 6 7 8 9 10 6 H 0.000000 7 C 3.458935 0.000000 8 C 4.106986 2.835597 0.000000 9 H 2.371880 4.141413 3.467909 0.000000 10 C 4.804722 2.440138 1.346840 4.579627 0.000000 11 C 4.551263 1.346879 2.438904 4.845975 1.461684 12 H 4.769352 3.923596 1.088936 3.767766 2.135177 13 H 5.854956 3.391561 2.135330 5.553274 1.088069 14 H 5.526994 2.135307 3.389936 5.904430 2.185913 15 O 2.556073 5.247020 5.534480 2.271697 6.451348 16 O 3.789327 4.847565 6.047345 3.763102 6.545364 17 S 2.939202 5.021117 5.950638 3.152874 6.634670 18 H 1.808554 2.725247 4.595395 3.819282 4.800454 19 H 3.806316 4.605822 2.727412 1.802786 4.035266 11 12 13 14 15 11 C 0.000000 12 H 3.445992 0.000000 13 H 2.186252 2.505489 0.000000 14 H 1.088462 4.307754 2.462992 0.000000 15 O 6.313559 5.989319 7.503889 7.288150 0.000000 16 O 5.971942 6.770845 7.584768 6.693585 2.627511 17 S 6.205445 6.591124 7.710819 7.058235 1.408325 18 H 4.019600 5.515376 5.828102 4.761191 3.774888 19 H 4.819373 2.521074 4.776912 5.851945 4.013260 16 17 18 19 16 O 0.000000 17 S 1.404518 0.000000 18 H 3.839781 3.454678 0.000000 19 H 5.300211 4.898454 5.138239 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0021495 0.4660470 0.4166070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.9069657350 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000167 0.000119 -0.000333 Rot= 1.000000 -0.000006 -0.000066 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129414406555E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=7.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=4.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.42D-07 Max=7.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.25D-07 Max=1.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.03D-08 Max=5.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.76D-09 Max=6.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167033 0.000126735 -0.000332642 2 6 -0.000198590 0.000091101 -0.000338875 3 6 -0.000182578 0.000115082 -0.000266196 4 6 -0.000244554 0.000129937 -0.000786708 5 1 -0.000022671 0.000012561 -0.000060067 6 1 -0.000010477 0.000010796 -0.000019434 7 6 -0.000159417 0.000026481 -0.000353259 8 6 -0.000054217 0.000006144 0.000366666 9 1 -0.000046132 0.000017349 -0.000099211 10 6 0.000023554 -0.000034285 0.000559444 11 6 0.000027204 -0.000033077 0.000078377 12 1 0.000001398 -0.000009147 0.000056866 13 1 0.000034683 -0.000010027 0.000083567 14 1 0.000010670 -0.000007410 0.000008164 15 8 -0.000236445 -0.000190951 0.000309026 16 8 0.000532983 -0.000257164 0.000231025 17 16 0.000720578 -0.000018102 0.000659969 18 1 -0.000013481 0.000012108 -0.000031653 19 1 -0.000015475 0.000011870 -0.000065060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786708 RMS 0.000241441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 41 Maximum DWI gradient std dev = 0.015248006 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 20.74931 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032627 -0.741046 -1.285692 2 6 0 -1.002084 -0.417697 -0.495635 3 6 0 -1.341900 0.989571 -0.152112 4 6 0 -0.420348 1.958820 -0.058736 5 1 0 -1.543232 -2.470022 0.051969 6 1 0 0.672454 -0.002338 -1.749820 7 6 0 -1.916743 -1.447926 0.030507 8 6 0 -2.766669 1.255772 0.118657 9 1 0 0.639879 1.802811 -0.229199 10 6 0 -3.626394 0.255385 0.390867 11 6 0 -3.163960 -1.130592 0.427787 12 1 0 -3.079228 2.298797 0.102260 13 1 0 -4.678726 0.436250 0.600169 14 1 0 -3.865061 -1.880472 0.789604 15 8 0 2.717820 0.937628 -0.536263 16 8 0 2.750879 -0.950679 1.291162 17 16 0 2.981419 -0.309013 0.063329 18 1 0 0.278354 -1.756306 -1.553669 19 1 0 -0.656620 2.981375 0.195731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341407 0.000000 3 C 2.483821 1.487913 0.000000 4 C 2.999981 2.485383 1.340679 0.000000 5 H 2.694814 2.191974 3.471450 4.570313 0.000000 6 H 1.081888 2.132975 2.755754 2.810715 3.774277 7 C 2.456034 1.474720 2.511013 3.721973 1.088416 8 C 3.714235 2.508309 1.474498 2.455802 3.922089 9 H 2.820664 2.774470 2.143537 1.085117 4.806467 10 C 4.146343 2.850601 2.460237 3.658218 3.447065 11 C 3.647729 2.456549 2.855044 4.160358 2.135900 12 H 4.566257 3.471505 2.190225 2.685358 5.010334 13 H 5.209544 3.930357 3.465039 4.570137 4.310250 14 H 4.560386 3.462396 3.935773 5.227417 2.506504 15 O 3.254205 3.959323 4.078186 3.334511 5.487682 16 O 3.751402 4.190638 4.753783 4.510442 4.720529 17 S 3.271373 4.023997 4.519273 4.090230 5.014235 18 H 1.078399 2.133268 3.482732 4.065116 2.530936 19 H 4.065230 3.485831 2.134921 1.079906 5.524895 6 7 8 9 10 6 H 0.000000 7 C 3.458790 0.000000 8 C 4.111157 2.835513 0.000000 9 H 2.360490 4.143798 3.467683 0.000000 10 C 4.809267 2.440089 1.346849 4.580403 0.000000 11 C 4.553350 1.346878 2.438881 4.848265 1.461554 12 H 4.774992 3.923577 1.088974 3.766647 2.134999 13 H 5.860881 3.391634 2.135283 5.553638 1.088082 14 H 5.528571 2.135244 3.390083 5.907539 2.185826 15 O 2.557299 5.243212 5.532608 2.271711 6.447796 16 O 3.803521 4.860371 6.056941 3.788077 6.552460 17 S 2.951758 5.028936 5.957527 3.166731 6.639956 18 H 1.808367 2.724548 4.597984 3.814739 4.803663 19 H 3.801862 4.608028 2.726893 1.802911 4.035921 11 12 13 14 15 11 C 0.000000 12 H 3.445847 0.000000 13 H 2.186144 2.505073 0.000000 14 H 1.088473 4.307699 2.462750 0.000000 15 O 6.308903 5.988845 7.500117 7.282440 0.000000 16 O 5.980226 6.779582 7.589471 6.699756 2.627979 17 S 6.210757 6.598002 7.715013 7.061957 1.408229 18 H 4.020847 5.518997 5.832577 4.761747 3.774041 19 H 4.821709 2.518666 4.776878 5.855282 4.012426 16 17 18 19 16 O 0.000000 17 S 1.404442 0.000000 18 H 3.854281 3.466395 0.000000 19 H 5.317149 4.907088 5.136165 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9957020 0.4649996 0.4158721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.7847612194 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000166 0.000113 -0.000335 Rot= 1.000000 -0.000008 -0.000066 -0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130514278953E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=4.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.41D-07 Max=7.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.26D-07 Max=2.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.06D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.80D-09 Max=6.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167078 0.000113374 -0.000328066 2 6 -0.000191223 0.000082590 -0.000326671 3 6 -0.000168988 0.000106336 -0.000251879 4 6 -0.000228462 0.000113968 -0.000738442 5 1 -0.000023030 0.000012667 -0.000057153 6 1 -0.000010683 0.000009515 -0.000019626 7 6 -0.000158873 0.000025386 -0.000337279 8 6 -0.000038713 0.000006850 0.000346750 9 1 -0.000044499 0.000015365 -0.000092995 10 6 0.000032153 -0.000028825 0.000530457 11 6 0.000027652 -0.000027068 0.000073363 12 1 0.000003354 -0.000008940 0.000053684 13 1 0.000035378 -0.000009301 0.000078810 14 1 0.000010033 -0.000006356 0.000007831 15 8 -0.000249228 -0.000189550 0.000295010 16 8 0.000519797 -0.000237383 0.000224424 17 16 0.000680468 0.000000001 0.000633927 18 1 -0.000014075 0.000010914 -0.000031437 19 1 -0.000013982 0.000010457 -0.000060706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738442 RMS 0.000230261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.015901312 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 20.97734 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028915 -0.738707 -1.292812 2 6 0 -1.006081 -0.416031 -0.502719 3 6 0 -1.345499 0.990938 -0.157683 4 6 0 -0.424648 1.961893 -0.074292 5 1 0 -1.547103 -2.470225 0.037158 6 1 0 0.669994 0.000154 -1.754970 7 6 0 -1.919444 -1.447524 0.023031 8 6 0 -2.767887 1.256024 0.126124 9 1 0 0.634409 1.806932 -0.253471 10 6 0 -3.625699 0.255041 0.402195 11 6 0 -3.163942 -1.131251 0.429572 12 1 0 -3.080493 2.299154 0.116122 13 1 0 -4.676058 0.435749 0.621373 14 1 0 -3.863292 -1.882505 0.791956 15 8 0 2.713547 0.934965 -0.531767 16 8 0 2.759311 -0.954481 1.294879 17 16 0 2.986902 -0.309133 0.068513 18 1 0 0.274638 -1.753675 -1.561826 19 1 0 -0.660154 2.984499 0.180542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341485 0.000000 3 C 2.483787 1.487889 0.000000 4 C 2.997290 2.485183 1.340773 0.000000 5 H 2.692732 2.191776 3.472499 4.573400 0.000000 6 H 1.081891 2.133206 2.755937 2.805591 3.772269 7 C 2.455599 1.474660 2.511606 3.723978 1.088464 8 C 3.716777 2.509018 1.474452 2.455440 3.922137 9 H 2.815516 2.773967 2.143608 1.085228 4.810148 10 C 4.149311 2.851597 2.460553 3.658840 3.446866 11 C 3.648977 2.457045 2.855746 4.162348 2.135652 12 H 4.569694 3.472517 2.190115 2.683936 5.010438 13 H 5.213465 3.931646 3.465226 4.570290 4.310029 14 H 4.561119 3.462714 3.936721 5.230110 2.505967 15 O 3.253862 3.957482 4.076631 3.333487 5.483806 16 O 3.767992 4.207073 4.769072 4.529620 4.735455 17 S 3.284422 4.035052 4.528912 4.100808 5.022798 18 H 1.078382 2.133363 3.482722 4.062905 2.527634 19 H 4.062985 3.485701 2.135036 1.079874 5.528223 6 7 8 9 10 6 H 0.000000 7 C 3.458648 0.000000 8 C 4.115185 2.835429 0.000000 9 H 2.349513 4.146095 3.467450 0.000000 10 C 4.813658 2.440041 1.346857 4.581133 0.000000 11 C 4.555367 1.346878 2.438856 4.850457 1.461428 12 H 4.780432 3.923556 1.089009 3.765551 2.134827 13 H 5.866602 3.391703 2.135237 5.553967 1.088094 14 H 5.530093 2.135182 3.390223 5.910514 2.185742 15 O 2.558556 5.239147 5.530101 2.271694 6.443650 16 O 3.818135 4.873545 6.066485 3.812872 6.559587 17 S 2.964593 5.036888 5.964112 3.180507 6.645008 18 H 1.808183 2.723875 4.600481 3.810400 4.806760 19 H 3.797606 4.610146 2.726376 1.803032 4.036524 11 12 13 14 15 11 C 0.000000 12 H 3.445706 0.000000 13 H 2.186040 2.504672 0.000000 14 H 1.088484 4.307644 2.462517 0.000000 15 O 6.303832 5.987626 7.495679 7.276345 0.000000 16 O 5.988733 6.788145 7.594146 6.706194 2.628447 17 S 6.216038 6.604446 7.718903 7.065694 1.408132 18 H 4.022053 5.522484 5.836893 4.762285 3.773338 19 H 4.823936 2.516324 4.776813 5.858468 4.011214 16 17 18 19 16 O 0.000000 17 S 1.404367 0.000000 18 H 3.869505 3.478661 0.000000 19 H 5.333859 4.915443 5.134196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9891721 0.4639645 0.4151647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.6641547384 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000165 0.000108 -0.000337 Rot= 1.000000 -0.000010 -0.000066 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131560570468E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=4.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.39D-07 Max=7.34D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.26D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.09D-08 Max=5.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.84D-09 Max=6.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166661 0.000100829 -0.000322460 2 6 -0.000184034 0.000074481 -0.000314175 3 6 -0.000156074 0.000097862 -0.000237461 4 6 -0.000212522 0.000098855 -0.000691114 5 1 -0.000023348 0.000012768 -0.000054295 6 1 -0.000010842 0.000008314 -0.000019697 7 6 -0.000158313 0.000024218 -0.000321616 8 6 -0.000024515 0.000007470 0.000327540 9 1 -0.000042851 0.000013492 -0.000086934 10 6 0.000039517 -0.000023848 0.000501752 11 6 0.000027539 -0.000021544 0.000067938 12 1 0.000005148 -0.000008760 0.000050620 13 1 0.000035886 -0.000008628 0.000074103 14 1 0.000009362 -0.000005381 0.000007421 15 8 -0.000259042 -0.000188568 0.000280644 16 8 0.000506365 -0.000217325 0.000217928 17 16 0.000641475 0.000016845 0.000607368 18 1 -0.000014588 0.000009813 -0.000031116 19 1 -0.000012500 0.000009108 -0.000056446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691114 RMS 0.000219294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.016606018 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 21.20536 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025020 -0.736524 -1.300167 2 6 0 -1.010122 -0.414460 -0.509888 3 6 0 -1.348971 0.992217 -0.163209 4 6 0 -0.428831 1.964760 -0.089599 5 1 0 -1.551240 -2.470431 0.022305 6 1 0 0.667362 0.002455 -1.760389 7 6 0 -1.922267 -1.447129 0.015508 8 6 0 -2.768854 1.256303 0.133556 9 1 0 0.628976 1.810754 -0.277414 10 6 0 -3.624815 0.254791 0.413464 11 6 0 -3.163941 -1.131821 0.431329 12 1 0 -3.081343 2.299544 0.129921 13 1 0 -4.673103 0.435398 0.642476 14 1 0 -3.861608 -1.884367 0.794307 15 8 0 2.708892 0.932215 -0.527307 16 8 0 2.767952 -0.958140 1.298686 17 16 0 2.992347 -0.309136 0.073746 18 1 0 0.270601 -1.751207 -1.570314 19 1 0 -0.663493 2.987409 0.165706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341560 0.000000 3 C 2.483761 1.487866 0.000000 4 C 2.994727 2.485001 1.340864 0.000000 5 H 2.690718 2.191587 3.473508 4.576379 0.000000 6 H 1.081895 2.133430 2.756123 2.800683 3.770326 7 C 2.455176 1.474603 2.512174 3.725908 1.088510 8 C 3.719227 2.509702 1.474407 2.455080 3.922181 9 H 2.810589 2.773493 2.143669 1.085333 4.813701 10 C 4.152172 2.852559 2.460857 3.659423 3.446673 11 C 3.650179 2.457525 2.856419 4.164253 2.135411 12 H 4.573002 3.473490 2.190009 2.682552 5.010535 13 H 5.217242 3.932891 3.465404 4.570418 4.309812 14 H 4.561824 3.463022 3.937628 5.232688 2.505446 15 O 3.253486 3.955364 4.074606 3.332123 5.479854 16 O 3.785080 4.223787 4.784359 4.548638 4.750957 17 S 3.297777 4.046169 4.538360 4.111174 5.031703 18 H 1.078365 2.133459 3.482719 4.060804 2.524445 19 H 4.060851 3.485584 2.135148 1.079841 5.531426 6 7 8 9 10 6 H 0.000000 7 C 3.458509 0.000000 8 C 4.119070 2.835346 0.000000 9 H 2.338939 4.148306 3.467212 0.000000 10 C 4.817893 2.439994 1.346864 4.581819 0.000000 11 C 4.557311 1.346877 2.438831 4.852553 1.461307 12 H 4.785674 3.923533 1.089044 3.764479 2.134661 13 H 5.872117 3.391769 2.135193 5.554263 1.088105 14 H 5.531558 2.135122 3.390355 5.913361 2.185660 15 O 2.559842 5.234841 5.526976 2.271635 6.438928 16 O 3.833167 4.887107 6.075978 3.837458 6.566757 17 S 2.977700 5.044984 5.970395 3.194178 6.649832 18 H 1.808003 2.723227 4.602887 3.806256 4.809747 19 H 3.793543 4.612180 2.725860 1.803149 4.037080 11 12 13 14 15 11 C 0.000000 12 H 3.445568 0.000000 13 H 2.185939 2.504287 0.000000 14 H 1.088494 4.307591 2.462293 0.000000 15 O 6.298364 5.985679 7.490598 7.269888 0.000000 16 O 5.997485 6.796526 7.598807 6.712926 2.628913 17 S 6.221299 6.610452 7.722494 7.069460 1.408035 18 H 4.023219 5.525840 5.841052 4.762805 3.772781 19 H 4.826060 2.514048 4.776719 5.861509 4.009621 16 17 18 19 16 O 0.000000 17 S 1.404293 0.000000 18 H 3.885470 3.491476 0.000000 19 H 5.350310 4.923498 5.132326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9825745 0.4629396 0.4144836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.5451061822 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000164 0.000102 -0.000338 Rot= 1.000000 -0.000012 -0.000066 -0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132554426838E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.54D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=4.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=7.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.27D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.12D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.88D-09 Max=6.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165779 0.000089091 -0.000315859 2 6 -0.000177015 0.000066787 -0.000301438 3 6 -0.000143836 0.000089670 -0.000223003 4 6 -0.000196809 0.000084615 -0.000644833 5 1 -0.000023627 0.000012869 -0.000051499 6 1 -0.000010953 0.000007189 -0.000019649 7 6 -0.000157724 0.000022992 -0.000306311 8 6 -0.000011592 0.000007999 0.000309058 9 1 -0.000041196 0.000011732 -0.000081037 10 6 0.000045685 -0.000019361 0.000473423 11 6 0.000026895 -0.000016491 0.000062146 12 1 0.000006786 -0.000008612 0.000047675 13 1 0.000036214 -0.000008009 0.000069466 14 1 0.000008658 -0.000004480 0.000006939 15 8 -0.000265921 -0.000187928 0.000265990 16 8 0.000492684 -0.000197047 0.000211564 17 16 0.000603585 0.000032362 0.000580351 18 1 -0.000015021 0.000008803 -0.000030690 19 1 -0.000011036 0.000007821 -0.000052292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644833 RMS 0.000208542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 17 Maximum DWI gradient std dev = 0.017369559 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 94 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 21.43339 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020940 -0.734498 -1.307749 2 6 0 -1.014211 -0.412987 -0.517135 3 6 0 -1.352317 0.993407 -0.168678 4 6 0 -0.432887 1.967416 -0.104637 5 1 0 -1.555657 -2.470644 0.007404 6 1 0 0.664558 0.004562 -1.766066 7 6 0 -1.925223 -1.446744 0.007935 8 6 0 -2.769570 1.256607 0.140957 9 1 0 0.623593 1.814268 -0.301008 10 6 0 -3.623750 0.254636 0.424665 11 6 0 -3.163968 -1.132306 0.433043 12 1 0 -3.081776 2.299971 0.143669 13 1 0 -4.669872 0.435199 0.663457 14 1 0 -3.860026 -1.886059 0.796631 15 8 0 2.703870 0.929369 -0.522898 16 8 0 2.776812 -0.961632 1.302593 17 16 0 2.997755 -0.309022 0.079024 18 1 0 0.266239 -1.748902 -1.579130 19 1 0 -0.666617 2.990099 0.151249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341633 0.000000 3 C 2.483742 1.487844 0.000000 4 C 2.992286 2.484836 1.340950 0.000000 5 H 2.688771 2.191405 3.474478 4.579251 0.000000 6 H 1.081900 2.133645 2.756310 2.795984 3.768447 7 C 2.454765 1.474549 2.512718 3.727765 1.088554 8 C 3.721585 2.510361 1.474365 2.454721 3.922221 9 H 2.805874 2.773045 2.143722 1.085433 4.817128 10 C 4.154926 2.853489 2.461147 3.659971 3.446485 11 C 3.651335 2.457989 2.857062 4.166075 2.135177 12 H 4.576184 3.474424 2.189908 2.681205 5.010625 13 H 5.220877 3.934091 3.465575 4.570525 4.309601 14 H 4.562500 3.463320 3.938496 5.235155 2.504942 15 O 3.253085 3.952984 4.072128 3.330425 5.475845 16 O 3.802671 4.240788 4.799638 4.567471 4.767067 17 S 3.311435 4.057350 4.547615 4.121311 5.040962 18 H 1.078348 2.133555 3.482723 4.058809 2.521370 19 H 4.058822 3.485477 2.135256 1.079809 5.534510 6 7 8 9 10 6 H 0.000000 7 C 3.458372 0.000000 8 C 4.122813 2.835264 0.000000 9 H 2.328757 4.150435 3.466968 0.000000 10 C 4.821973 2.439949 1.346871 4.582464 0.000000 11 C 4.559184 1.346877 2.438805 4.854559 1.461190 12 H 4.790720 3.923507 1.089077 3.763429 2.134500 13 H 5.877429 3.391831 2.135150 5.554528 1.088115 14 H 5.532967 2.135065 3.390480 5.916086 2.185580 15 O 2.561158 5.230316 5.523254 2.271528 6.433655 16 O 3.848612 4.901082 6.085420 3.861802 6.573984 17 S 2.991070 5.053234 5.976376 3.207715 6.654435 18 H 1.807827 2.722606 4.605205 3.802299 4.812626 19 H 3.789664 4.614131 2.725346 1.803262 4.037593 11 12 13 14 15 11 C 0.000000 12 H 3.445434 0.000000 13 H 2.185842 2.503917 0.000000 14 H 1.088503 4.307538 2.462078 0.000000 15 O 6.292523 5.983023 7.484899 7.263093 0.000000 16 O 6.006507 6.804720 7.603469 6.719984 2.629376 17 S 6.226553 6.616020 7.725796 7.073271 1.407938 18 H 4.024345 5.529069 5.845056 4.763309 3.772374 19 H 4.828084 2.511837 4.776601 5.864410 4.007651 16 17 18 19 16 O 0.000000 17 S 1.404220 0.000000 18 H 3.902192 3.504841 0.000000 19 H 5.366468 4.931231 5.130552 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9759242 0.4619228 0.4138277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.4275605736 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000163 0.000095 -0.000339 Rot= 1.000000 -0.000014 -0.000066 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133497027878E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.35D-07 Max=7.30D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.27D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.14D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.91D-09 Max=6.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164428 0.000078149 -0.000308304 2 6 -0.000170154 0.000059511 -0.000288511 3 6 -0.000132274 0.000081770 -0.000208564 4 6 -0.000181392 0.000071262 -0.000599696 5 1 -0.000023866 0.000012974 -0.000048773 6 1 -0.000011013 0.000006136 -0.000019485 7 6 -0.000157094 0.000021724 -0.000291403 8 6 0.000000090 0.000008430 0.000291313 9 1 -0.000039544 0.000010088 -0.000075311 10 6 0.000050706 -0.000015371 0.000445563 11 6 0.000025749 -0.000011885 0.000056032 12 1 0.000008273 -0.000008500 0.000044851 13 1 0.000036371 -0.000007448 0.000064912 14 1 0.000007924 -0.000003653 0.000006394 15 8 -0.000269917 -0.000187548 0.000251113 16 8 0.000478756 -0.000176605 0.000205351 17 16 0.000566785 0.000046485 0.000552935 18 1 -0.000015375 0.000007885 -0.000030162 19 1 -0.000009599 0.000006597 -0.000048254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599696 RMS 0.000198009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 15 Maximum DWI gradient std dev = 0.018200043 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 95 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 21.66142 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016673 -0.732629 -1.315553 2 6 0 -1.018353 -0.411612 -0.524455 3 6 0 -1.355535 0.994504 -0.174077 4 6 0 -0.436804 1.969855 -0.119386 5 1 0 -1.560370 -2.470865 -0.007553 6 1 0 0.661583 0.006477 -1.771988 7 6 0 -1.928323 -1.446370 0.000306 8 6 0 -2.770037 1.256937 0.148332 9 1 0 0.618272 1.817469 -0.324233 10 6 0 -3.622513 0.254574 0.435787 11 6 0 -3.164039 -1.132706 0.434698 12 1 0 -3.081791 2.300433 0.157375 13 1 0 -4.666375 0.435154 0.684299 14 1 0 -3.858565 -1.887585 0.798904 15 8 0 2.698502 0.926414 -0.518556 16 8 0 2.785899 -0.964931 1.306607 17 16 0 3.003124 -0.308793 0.084342 18 1 0 0.261545 -1.746759 -1.588273 19 1 0 -0.669510 2.992563 0.137200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341703 0.000000 3 C 2.483729 1.487823 0.000000 4 C 2.989963 2.484687 1.341033 0.000000 5 H 2.686892 2.191231 3.475409 4.582020 0.000000 6 H 1.081906 2.133851 2.756498 2.791487 3.766634 7 C 2.454367 1.474498 2.513237 3.729552 1.088596 8 C 3.723853 2.510995 1.474325 2.454364 3.922257 9 H 2.801364 2.772622 2.143766 1.085526 4.820433 10 C 4.157576 2.854386 2.461426 3.660485 3.446303 11 C 3.652446 2.458438 2.857676 4.167818 2.134950 12 H 4.579242 3.475321 2.189811 2.679895 5.010710 13 H 5.224372 3.935246 3.465738 4.570612 4.309395 14 H 4.563148 3.463608 3.939326 5.237515 2.504454 15 O 3.252666 3.950362 4.069216 3.328400 5.471802 16 O 3.820772 4.258084 4.814902 4.586092 4.783817 17 S 3.325392 4.068597 4.556673 4.131204 5.050591 18 H 1.078331 2.133651 3.482732 4.056913 2.518408 19 H 4.056895 3.485382 2.135361 1.079778 5.537475 6 7 8 9 10 6 H 0.000000 7 C 3.458237 0.000000 8 C 4.126414 2.835183 0.000000 9 H 2.318957 4.152483 3.466720 0.000000 10 C 4.825899 2.439905 1.346877 4.583069 0.000000 11 C 4.560985 1.346876 2.438777 4.856478 1.461077 12 H 4.795573 3.923480 1.089108 3.762401 2.134345 13 H 5.882537 3.391889 2.135108 5.554766 1.088125 14 H 5.534320 2.135009 3.390598 5.918694 2.185503 15 O 2.562502 5.225594 5.518959 2.271365 6.427859 16 O 3.864466 4.915495 6.094811 3.885871 6.581281 17 S 3.004691 5.061651 5.982056 3.221094 6.658826 18 H 1.807655 2.722011 4.607437 3.798522 4.815399 19 H 3.785963 4.616003 2.724836 1.803371 4.038064 11 12 13 14 15 11 C 0.000000 12 H 3.445303 0.000000 13 H 2.185749 2.503561 0.000000 14 H 1.088511 4.307486 2.461871 0.000000 15 O 6.286339 5.979682 7.478611 7.255992 0.000000 16 O 6.015824 6.812717 7.608147 6.727404 2.629837 17 S 6.231812 6.621147 7.728818 7.077143 1.407841 18 H 4.025432 5.532174 5.848909 4.763797 3.772122 19 H 4.830012 2.509691 4.776462 5.867177 4.005308 16 17 18 19 16 O 0.000000 17 S 1.404149 0.000000 18 H 3.919687 3.518755 0.000000 19 H 5.382297 4.938622 5.128869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9692367 0.4609117 0.4131955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.3114467180 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000162 0.000089 -0.000340 Rot= 1.000000 -0.000017 -0.000066 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134389582705E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=4.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=7.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.27D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.17D-08 Max=5.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.94D-09 Max=6.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162604 0.000067992 -0.000299842 2 6 -0.000163449 0.000052666 -0.000275442 3 6 -0.000121381 0.000074168 -0.000194198 4 6 -0.000166334 0.000058801 -0.000555796 5 1 -0.000024066 0.000013092 -0.000046122 6 1 -0.000011021 0.000005154 -0.000019205 7 6 -0.000156411 0.000020424 -0.000276920 8 6 0.000010568 0.000008761 0.000274312 9 1 -0.000037904 0.000008562 -0.000069762 10 6 0.000054632 -0.000011881 0.000418248 11 6 0.000024134 -0.000007707 0.000049648 12 1 0.000009617 -0.000008431 0.000042148 13 1 0.000036365 -0.000006946 0.000060456 14 1 0.000007164 -0.000002895 0.000005789 15 8 -0.000271109 -0.000187340 0.000236069 16 8 0.000464581 -0.000156059 0.000199307 17 16 0.000531065 0.000059148 0.000525186 18 1 -0.000015650 0.000007058 -0.000029535 19 1 -0.000008196 0.000005434 -0.000044341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555796 RMS 0.000187697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 15 Maximum DWI gradient std dev = 0.019105555 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 96 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 21.88944 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012216 -0.730919 -1.323567 2 6 0 -1.022553 -0.410339 -0.531842 3 6 0 -1.358625 0.995504 -0.179393 4 6 0 -0.440572 1.972072 -0.133823 5 1 0 -1.565393 -2.471099 -0.022575 6 1 0 0.658438 0.008200 -1.778140 7 6 0 -1.931580 -1.446011 -0.007386 8 6 0 -2.770258 1.257290 0.155690 9 1 0 0.613024 1.820348 -0.347069 10 6 0 -3.621115 0.254606 0.446821 11 6 0 -3.164168 -1.133024 0.436279 12 1 0 -3.081388 2.300930 0.171056 13 1 0 -4.662627 0.435264 0.704985 14 1 0 -3.857248 -1.888948 0.801097 15 8 0 2.692809 0.923340 -0.514299 16 8 0 2.795220 -0.968008 1.310740 17 16 0 3.008453 -0.308450 0.089693 18 1 0 0.256517 -1.744777 -1.597738 19 1 0 -0.672156 2.994794 0.123586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341770 0.000000 3 C 2.483722 1.487803 0.000000 4 C 2.987752 2.484552 1.341113 0.000000 5 H 2.685080 2.191064 3.476302 4.584688 0.000000 6 H 1.081913 2.134049 2.756684 2.787184 3.764884 7 C 2.453982 1.474449 2.513734 3.731270 1.088636 8 C 3.726034 2.511604 1.474286 2.454010 3.922290 9 H 2.797049 2.772223 2.143802 1.085614 4.823621 10 C 4.160123 2.855250 2.461693 3.660968 3.446127 11 C 3.653514 2.458871 2.858263 4.169486 2.134731 12 H 4.582181 3.476182 2.189718 2.678620 5.010788 13 H 5.227730 3.936359 3.465894 4.570681 4.309194 14 H 4.563768 3.463886 3.940119 5.239773 2.503984 15 O 3.252241 3.947522 4.065893 3.326060 5.467750 16 O 3.839387 4.275687 4.830145 4.604474 4.801245 17 S 3.339644 4.079914 4.565531 4.140834 5.060604 18 H 1.078314 2.133748 3.482747 4.055113 2.515558 19 H 4.055065 3.485297 2.135462 1.079746 5.540326 6 7 8 9 10 6 H 0.000000 7 C 3.458105 0.000000 8 C 4.129876 2.835103 0.000000 9 H 2.309526 4.154455 3.466468 0.000000 10 C 4.829673 2.439863 1.346882 4.583639 0.000000 11 C 4.562714 1.346876 2.438749 4.858315 1.460968 12 H 4.800237 3.923451 1.089138 3.761395 2.134196 13 H 5.887447 3.391945 2.135068 5.554977 1.088133 14 H 5.535617 2.134956 3.390709 5.921190 2.185428 15 O 2.563873 5.220705 5.514119 2.271144 6.421572 16 O 3.880721 4.930373 6.104149 3.909634 6.588664 17 S 3.018549 5.070245 5.987436 3.234288 6.663012 18 H 1.807488 2.721441 4.609585 3.794916 4.818068 19 H 3.782432 4.617797 2.724331 1.803477 4.038498 11 12 13 14 15 11 C 0.000000 12 H 3.445175 0.000000 13 H 2.185660 2.503220 0.000000 14 H 1.088518 4.307434 2.461673 0.000000 15 O 6.279842 5.975685 7.471768 7.248619 0.000000 16 O 6.025464 6.820510 7.612857 6.735220 2.630295 17 S 6.237090 6.625831 7.731569 7.081095 1.407744 18 H 4.026481 5.535159 5.852614 4.764268 3.772030 19 H 4.831850 2.507607 4.776303 5.869818 4.002601 16 17 18 19 16 O 0.000000 17 S 1.404079 0.000000 18 H 3.937972 3.533215 0.000000 19 H 5.397762 4.945650 5.127273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9625280 0.4599038 0.4125856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.1966769934 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000162 0.000082 -0.000341 Rot= 1.000000 -0.000020 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.135233327607E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.58D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=4.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.30D-07 Max=7.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.27D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.19D-08 Max=5.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.96D-09 Max=6.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160310 0.000058606 -0.000290525 2 6 -0.000156886 0.000046256 -0.000262277 3 6 -0.000111156 0.000066874 -0.000179958 4 6 -0.000151695 0.000047235 -0.000513206 5 1 -0.000024231 0.000013203 -0.000043551 6 1 -0.000010977 0.000004237 -0.000018815 7 6 -0.000155660 0.000019123 -0.000262890 8 6 0.000019887 0.000008991 0.000258058 9 1 -0.000036281 0.000007153 -0.000064397 10 6 0.000057518 -0.000008894 0.000391549 11 6 0.000022085 -0.000003928 0.000043041 12 1 0.000010821 -0.000008409 0.000039565 13 1 0.000036205 -0.000006506 0.000056110 14 1 0.000006379 -0.000002203 0.000005136 15 8 -0.000269594 -0.000187229 0.000220923 16 8 0.000450169 -0.000135462 0.000193435 17 16 0.000496411 0.000070302 0.000497177 18 1 -0.000015849 0.000006324 -0.000028811 19 1 -0.000006836 0.000004329 -0.000040563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513206 RMS 0.000177610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 13 Maximum DWI gradient std dev = 0.020097801 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 97 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22803 NET REACTION COORDINATE UP TO THIS POINT = 22.11747 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007567 -0.729366 -1.331782 2 6 0 -1.026817 -0.409168 -0.539290 3 6 0 -1.361586 0.996404 -0.184612 4 6 0 -0.444181 1.974059 -0.147927 5 1 0 -1.570744 -2.471347 -0.037674 6 1 0 0.655127 0.009729 -1.784505 7 6 0 -1.935007 -1.445667 -0.015150 8 6 0 -2.770235 1.257666 0.163036 9 1 0 0.607863 1.822900 -0.369495 10 6 0 -3.619566 0.254731 0.457756 11 6 0 -3.164373 -1.133261 0.437768 12 1 0 -3.080564 2.301462 0.184725 13 1 0 -4.658641 0.435530 0.725495 14 1 0 -3.856096 -1.890149 0.803182 15 8 0 2.686818 0.920136 -0.510144 16 8 0 2.804785 -0.970831 1.315003 17 16 0 3.013741 -0.307997 0.095070 18 1 0 0.251148 -1.742956 -1.607518 19 1 0 -0.674538 2.996785 0.110438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341835 0.000000 3 C 2.483719 1.487783 0.000000 4 C 2.985648 2.484432 1.341188 0.000000 5 H 2.683334 2.190903 3.477159 4.587258 0.000000 6 H 1.081921 2.134238 2.756867 2.783067 3.763198 7 C 2.453610 1.474402 2.514208 3.732924 1.088675 8 C 3.728131 2.512191 1.474249 2.453659 3.922320 9 H 2.792922 2.771847 2.143829 1.085697 4.826695 10 C 4.162570 2.856083 2.461948 3.661422 3.445957 11 C 3.654537 2.459289 2.858824 4.171082 2.134519 12 H 4.585004 3.477009 2.189628 2.677380 5.010860 13 H 5.230954 3.937429 3.466043 4.570735 4.308999 14 H 4.564360 3.464153 3.940877 5.241935 2.503530 15 O 3.251819 3.944487 4.062186 3.323418 5.463718 16 O 3.858523 4.293604 4.845359 4.622588 4.819392 17 S 3.354182 4.091302 4.574184 4.150186 5.071017 18 H 1.078298 2.133845 3.482766 4.053404 2.512818 19 H 4.053328 3.485221 2.135560 1.079715 5.543067 6 7 8 9 10 6 H 0.000000 7 C 3.457975 0.000000 8 C 4.133203 2.835025 0.000000 9 H 2.300452 4.156354 3.466211 0.000000 10 C 4.833297 2.439822 1.346886 4.584174 0.000000 11 C 4.564374 1.346876 2.438720 4.860074 1.460863 12 H 4.804716 3.923421 1.089167 3.760408 2.134052 13 H 5.892160 3.391997 2.135028 5.555165 1.088141 14 H 5.536858 2.134904 3.390814 5.923583 2.185355 15 O 2.565268 5.215679 5.508768 2.270863 6.414832 16 O 3.897367 4.945746 6.113433 3.933056 6.596147 17 S 3.032624 5.079030 5.992519 3.247274 6.667005 18 H 1.807326 2.720898 4.611653 3.791473 4.820636 19 H 3.779064 4.619517 2.723830 1.803578 4.038896 11 12 13 14 15 11 C 0.000000 12 H 3.445051 0.000000 13 H 2.185574 2.502891 0.000000 14 H 1.088525 4.307382 2.461483 0.000000 15 O 6.273070 5.971063 7.464410 7.241012 0.000000 16 O 6.035459 6.828086 7.617618 6.743474 2.630747 17 S 6.242403 6.630072 7.734062 7.085146 1.407648 18 H 4.027494 5.538028 5.856175 4.764724 3.772104 19 H 4.833602 2.505584 4.776129 5.872337 3.999538 16 17 18 19 16 O 0.000000 17 S 1.404011 0.000000 18 H 3.957065 3.548215 0.000000 19 H 5.412821 4.952294 5.125759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9558147 0.4588962 0.4119963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.0831450984 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000162 0.000075 -0.000341 Rot= 1.000000 -0.000023 -0.000066 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.136029526482E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=4.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.27D-07 Max=7.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.27D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.22D-08 Max=5.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.99D-09 Max=6.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157545 0.000049973 -0.000280404 2 6 -0.000150472 0.000040272 -0.000249061 3 6 -0.000101577 0.000059884 -0.000165896 4 6 -0.000137523 0.000036561 -0.000471983 5 1 -0.000024359 0.000013364 -0.000041061 6 1 -0.000010877 0.000003385 -0.000018313 7 6 -0.000154830 0.000017810 -0.000249333 8 6 0.000028083 0.000009112 0.000242548 9 1 -0.000034687 0.000005861 -0.000059216 10 6 0.000059426 -0.000006408 0.000365523 11 6 0.000019639 -0.000000522 0.000036256 12 1 0.000011895 -0.000008438 0.000037106 13 1 0.000035906 -0.000006127 0.000051888 14 1 0.000005574 -0.000001572 0.000004441 15 8 -0.000265495 -0.000187133 0.000205736 16 8 0.000435534 -0.000114869 0.000187729 17 16 0.000462812 0.000079892 0.000468989 18 1 -0.000015978 0.000005681 -0.000028003 19 1 -0.000005525 0.000003275 -0.000036947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471983 RMS 0.000167752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 13 Maximum DWI gradient std dev = 0.021196956 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 98 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 22.34549 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002727 -0.727971 -1.340185 2 6 0 -1.031149 -0.408102 -0.546792 3 6 0 -1.364417 0.997201 -0.189721 4 6 0 -0.447621 1.975812 -0.161673 5 1 0 -1.576444 -2.471612 -0.052865 6 1 0 0.651655 0.011065 -1.791063 7 6 0 -1.938619 -1.445342 -0.022996 8 6 0 -2.769971 1.258061 0.170380 9 1 0 0.602798 1.825116 -0.391486 10 6 0 -3.617878 0.254946 0.468583 11 6 0 -3.164671 -1.133421 0.439145 12 1 0 -3.079318 2.302027 0.198402 13 1 0 -4.654433 0.435953 0.745814 14 1 0 -3.855137 -1.891193 0.805123 15 8 0 2.680557 0.916789 -0.506113 16 8 0 2.814602 -0.973364 1.319410 17 16 0 3.018986 -0.307436 0.100465 18 1 0 0.245436 -1.741292 -1.617607 19 1 0 -0.676638 2.998530 0.097784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341897 0.000000 3 C 2.483720 1.487764 0.000000 4 C 2.983646 2.484324 1.341261 0.000000 5 H 2.681653 2.190750 3.477980 4.589734 0.000000 6 H 1.081930 2.134418 2.757046 2.779127 3.761575 7 C 2.453250 1.474358 2.514661 3.734515 1.088712 8 C 3.730145 2.512755 1.474213 2.453312 3.922347 9 H 2.788973 2.771492 2.143849 1.085773 4.829663 10 C 4.164919 2.856885 2.462193 3.661849 3.445792 11 C 3.655519 2.459691 2.859360 4.172610 2.134314 12 H 4.587716 3.477802 2.189542 2.676172 5.010927 13 H 5.234048 3.938458 3.466185 4.570774 4.308809 14 H 4.564926 3.464411 3.941601 5.244005 2.503092 15 O 3.251413 3.941288 4.058126 3.320492 5.459740 16 O 3.878183 4.311848 4.860535 4.640403 4.838303 17 S 3.368997 4.102763 4.582631 4.159243 5.081845 18 H 1.078281 2.133942 3.482790 4.051781 2.510186 19 H 4.051679 3.485154 2.135654 1.079685 5.545701 6 7 8 9 10 6 H 0.000000 7 C 3.457847 0.000000 8 C 4.136397 2.834947 0.000000 9 H 2.291720 4.158183 3.465952 0.000000 10 C 4.836775 2.439783 1.346889 4.584677 0.000000 11 C 4.565964 1.346875 2.438690 4.861761 1.460762 12 H 4.809016 3.923389 1.089195 3.759440 2.133913 13 H 5.896681 3.392048 2.134991 5.555332 1.088148 14 H 5.538045 2.134855 3.390912 5.925877 2.185284 15 O 2.566685 5.210553 5.502942 2.270524 6.407680 16 O 3.914394 4.961646 6.122662 3.956101 6.603746 17 S 3.046896 5.088017 5.997307 3.260024 6.670814 18 H 1.807168 2.720380 4.613642 3.788185 4.823106 19 H 3.775851 4.621167 2.723334 1.803675 4.039263 11 12 13 14 15 11 C 0.000000 12 H 3.444930 0.000000 13 H 2.185491 2.502575 0.000000 14 H 1.088532 4.307331 2.461301 0.000000 15 O 6.266065 5.965852 7.456582 7.233216 0.000000 16 O 6.045841 6.835433 7.622446 6.752209 2.631195 17 S 6.247766 6.633867 7.736308 7.089316 1.407551 18 H 4.028470 5.540785 5.859597 4.765164 3.772351 19 H 4.835272 2.503620 4.775940 5.874741 3.996135 16 17 18 19 16 O 0.000000 17 S 1.403944 0.000000 18 H 3.976984 3.563748 0.000000 19 H 5.427437 4.958534 5.124324 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9491138 0.4578859 0.4114259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.9707306721 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000162 0.000068 -0.000341 Rot= 1.000000 -0.000027 -0.000066 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.136779474131E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=4.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.24D-07 Max=7.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.27D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.24D-08 Max=5.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.01D-09 Max=6.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154318 0.000042070 -0.000269545 2 6 -0.000144184 0.000034722 -0.000235829 3 6 -0.000092648 0.000053196 -0.000152065 4 6 -0.000123874 0.000026759 -0.000432221 5 1 -0.000024455 0.000013575 -0.000038659 6 1 -0.000010729 0.000002589 -0.000017711 7 6 -0.000153904 0.000016501 -0.000236271 8 6 0.000035217 0.000009132 0.000227775 9 1 -0.000033118 0.000004692 -0.000054233 10 6 0.000060420 -0.000004418 0.000340237 11 6 0.000016830 0.000002539 0.000029358 12 1 0.000012844 -0.000008525 0.000034760 13 1 0.000035471 -0.000005813 0.000047791 14 1 0.000004746 -0.000000998 0.000003706 15 8 -0.000258996 -0.000186896 0.000190523 16 8 0.000420685 -0.000094358 0.000182236 17 16 0.000430309 0.000087822 0.000440700 18 1 -0.000016029 0.000005130 -0.000027100 19 1 -0.000004265 0.000002279 -0.000033453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440700 RMS 0.000158131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 13 Maximum DWI gradient std dev = 0.022407131 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 99 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 22.57352 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002305 -0.726733 -1.348762 2 6 0 -1.035555 -0.407142 -0.554341 3 6 0 -1.367118 0.997890 -0.194702 4 6 0 -0.450881 1.977324 -0.175035 5 1 0 -1.582513 -2.471897 -0.068164 6 1 0 0.648029 0.012208 -1.797788 7 6 0 -1.942433 -1.445037 -0.030933 8 6 0 -2.769470 1.258472 0.177731 9 1 0 0.597843 1.826992 -0.413020 10 6 0 -3.616067 0.255251 0.479292 11 6 0 -3.165084 -1.133506 0.440390 12 1 0 -3.077649 2.302623 0.212106 13 1 0 -4.650020 0.436531 0.765925 14 1 0 -3.854398 -1.892084 0.806885 15 8 0 2.674061 0.913290 -0.502228 16 8 0 2.824681 -0.975570 1.323977 17 16 0 3.024187 -0.306775 0.105869 18 1 0 0.239376 -1.739784 -1.627997 19 1 0 -0.678440 3.000021 0.085659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341957 0.000000 3 C 2.483725 1.487746 0.000000 4 C 2.981741 2.484229 1.341331 0.000000 5 H 2.680034 2.190603 3.478768 4.592121 0.000000 6 H 1.081940 2.134590 2.757221 2.775357 3.760013 7 C 2.452902 1.474316 2.515094 3.736047 1.088747 8 C 3.732080 2.513297 1.474179 2.452967 3.922370 9 H 2.785194 2.771158 2.143862 1.085844 4.832528 10 C 4.167175 2.857656 2.462428 3.662251 3.445632 11 C 3.656460 2.460078 2.859872 4.174075 2.134116 12 H 4.590320 3.478564 2.189460 2.674996 5.010990 13 H 5.237016 3.939447 3.466320 4.570801 4.308626 14 H 4.565465 3.464659 3.942295 5.245990 2.502670 15 O 3.251035 3.937958 4.053746 3.317301 5.455852 16 O 3.898373 4.330429 4.875665 4.657889 4.858026 17 S 3.384076 4.114299 4.590866 4.167986 5.093105 18 H 1.078265 2.134039 3.482817 4.050240 2.507658 19 H 4.050113 3.485096 2.135746 1.079655 5.548234 6 7 8 9 10 6 H 0.000000 7 C 3.457721 0.000000 8 C 4.139463 2.834871 0.000000 9 H 2.283318 4.159948 3.465689 0.000000 10 C 4.840111 2.439746 1.346892 4.585153 0.000000 11 C 4.567487 1.346875 2.438659 4.863381 1.460665 12 H 4.813143 3.923357 1.089222 3.758490 2.133779 13 H 5.901017 3.392095 2.134954 5.555480 1.088155 14 H 5.539179 2.134807 3.391004 5.928081 2.185215 15 O 2.568118 5.205366 5.496684 2.270130 6.400164 16 O 3.931786 4.978108 6.131832 3.978733 6.611479 17 S 3.061338 5.097221 6.001802 3.272515 6.674450 18 H 1.807016 2.719886 4.615556 3.785045 4.825482 19 H 3.772787 4.622749 2.722843 1.803767 4.039599 11 12 13 14 15 11 C 0.000000 12 H 3.444813 0.000000 13 H 2.185412 2.502272 0.000000 14 H 1.088537 4.307280 2.461125 0.000000 15 O 6.258875 5.960091 7.448334 7.225280 0.000000 16 O 6.056646 6.842536 7.627360 6.761471 2.631635 17 S 6.253196 6.637216 7.738322 7.093628 1.407455 18 H 4.029410 5.543436 5.862884 4.765588 3.772777 19 H 4.836866 2.501710 4.775740 5.877037 3.992408 16 17 18 19 16 O 0.000000 17 S 1.403879 0.000000 18 H 3.997746 3.579801 0.000000 19 H 5.441564 4.964348 5.122964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9424435 0.4568699 0.4108725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.8592965976 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000163 0.000061 -0.000341 Rot= 1.000000 -0.000031 -0.000065 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137484503656E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.64D-06 Max=4.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=7.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.27D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.26D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.02D-09 Max=6.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150647 0.000034876 -0.000258016 2 6 -0.000138014 0.000029619 -0.000222615 3 6 -0.000084352 0.000046842 -0.000138504 4 6 -0.000110776 0.000017823 -0.000393953 5 1 -0.000024521 0.000013798 -0.000036348 6 1 -0.000010532 0.000001859 -0.000017018 7 6 -0.000152875 0.000015212 -0.000223703 8 6 0.000041332 0.000009045 0.000213731 9 1 -0.000031594 0.000003648 -0.000049442 10 6 0.000060576 -0.000002900 0.000315735 11 6 0.000013693 0.000005276 0.000022385 12 1 0.000013675 -0.000008682 0.000032524 13 1 0.000034908 -0.000005564 0.000043832 14 1 0.000003912 -0.000000472 0.000002947 15 8 -0.000250233 -0.000186474 0.000175367 16 8 0.000405650 -0.000073984 0.000176922 17 16 0.000398865 0.000094086 0.000412400 18 1 -0.000016007 0.000004664 -0.000026115 19 1 -0.000003060 0.000001328 -0.000030129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412400 RMS 0.000148755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 11 Maximum DWI gradient std dev = 0.023745044 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 100 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 22.80154 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461622 -1.112622 -0.925603 2 6 0 -0.622170 -0.633948 -0.185471 3 6 0 -0.810043 0.796210 0.029880 4 6 0 0.165155 1.603192 0.594515 5 1 0 -1.512841 -2.509840 0.515315 6 1 0 0.640970 -0.622920 -1.889291 7 6 0 -1.715736 -1.472380 0.265454 8 6 0 -2.147289 1.291221 -0.219564 9 1 0 0.810804 1.257403 1.405341 10 6 0 -3.202891 0.438742 -0.087705 11 6 0 -2.970937 -0.941377 0.277709 12 1 0 -2.276763 2.350954 -0.434061 13 1 0 -4.227554 0.768350 -0.227008 14 1 0 -3.838126 -1.548315 0.543448 15 8 0 1.817159 1.188251 -0.446746 16 8 0 2.340816 -0.733206 1.127589 17 16 0 2.293775 -0.222328 -0.228122 18 1 0 0.624523 -2.181539 -0.991050 19 1 0 0.118849 2.685749 0.494797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396972 0.000000 3 C 2.484697 1.458433 0.000000 4 C 3.126387 2.496609 1.386017 0.000000 5 H 2.815487 2.191658 3.414606 4.442856 0.000000 6 H 1.095749 2.121001 2.793311 3.369164 3.739184 7 C 2.507775 1.449892 2.454032 3.620107 1.086241 8 C 3.617095 2.456304 1.447579 2.471325 3.923090 9 H 3.342491 2.856800 2.175256 1.092644 4.514818 10 C 4.066628 2.796488 2.422257 3.628374 3.451672 11 C 3.641394 2.413660 2.783898 4.050959 2.154664 12 H 4.442604 3.421859 2.187176 2.753195 5.011208 13 H 5.100438 3.868716 3.427265 4.546180 4.320560 14 H 4.564623 3.421954 3.863915 5.095181 2.516401 15 O 2.713080 3.055978 2.698714 1.996376 5.068563 16 O 2.809079 3.242416 3.670421 3.236730 4.287421 17 S 2.153111 2.945163 3.276838 2.922375 4.502858 18 H 1.083238 2.144350 3.459374 4.129071 2.635383 19 H 4.069724 3.468755 2.156234 1.088126 5.445822 6 7 8 9 10 6 H 0.000000 7 C 3.304326 0.000000 8 C 3.771779 2.838833 0.000000 9 H 3.797243 3.890303 3.375170 0.000000 10 C 4.375855 2.447190 1.363233 4.359947 0.000000 11 C 4.224118 1.362954 2.431084 4.517493 1.446395 12 H 4.413025 3.927080 1.088947 3.756638 2.152726 13 H 5.329291 3.401855 2.144983 5.318720 1.085349 14 H 5.180432 2.141865 3.391767 5.497951 2.179512 15 O 2.597056 4.479680 3.972286 2.108971 5.088376 16 O 3.464563 4.212513 5.104528 2.525986 5.795091 17 S 2.377334 4.228761 4.691903 2.656503 5.538056 18 H 1.799000 2.749277 4.509789 4.195678 4.725569 19 H 4.111420 4.550641 2.755068 1.829772 4.052444 11 12 13 14 15 11 C 0.000000 12 H 3.439176 0.000000 13 H 2.181053 2.520533 0.000000 14 H 1.091334 4.312502 2.472285 0.000000 15 O 5.290180 4.255847 6.063262 6.360152 0.000000 16 O 5.383340 5.768261 6.872633 6.259789 2.538650 17 S 5.337610 5.249191 6.596148 6.320900 1.504890 18 H 4.009374 5.410286 5.729595 4.761397 3.615817 19 H 4.769690 2.591105 4.805064 5.795457 2.452194 16 17 18 19 16 O 0.000000 17 S 1.449538 0.000000 18 H 3.087388 2.684580 0.000000 19 H 4.126356 3.702678 5.114092 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2064764 0.6868761 0.5845582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5735111848 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.027879 -0.014543 0.017892 Rot= 0.999876 0.012047 0.008155 0.006019 Ang= 1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.397980633294E-01 A.U. after 21 cycles NFock= 20 Conv=0.82D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.73D-03 Max=3.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=5.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.82D-05 Max=1.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.31D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=5.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.92D-06 Max=2.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.67D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.62D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.14D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012581279 0.003044642 0.003262411 2 6 -0.003912664 0.002307129 0.002865987 3 6 -0.003446014 -0.004220203 -0.002475804 4 6 0.014664489 -0.000801846 -0.007509573 5 1 0.000015425 0.000022839 -0.000473207 6 1 -0.001703402 -0.000908719 -0.000490462 7 6 0.002013718 0.001183039 -0.003285540 8 6 0.003152208 -0.000524649 0.002961159 9 1 -0.001312011 0.000058786 0.001033581 10 6 -0.001061125 -0.002690334 0.000360553 11 6 -0.001935045 0.002598006 -0.000105913 12 1 0.000097135 -0.000032441 0.000465009 13 1 0.000018636 0.000035146 -0.000111605 14 1 0.000037091 0.000015295 0.000069084 15 8 -0.013937289 0.008734774 0.007103445 16 8 -0.000631412 0.000425170 0.001676427 17 16 -0.006093440 -0.009216055 -0.004723624 18 1 0.000429733 0.000119626 0.000389583 19 1 0.001022690 -0.000150206 -0.001011514 ------------------------------------------------------------------- Cartesian Forces: Max 0.014664489 RMS 0.004287111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017935 at pt 44 Maximum DWI gradient std dev = 0.035543595 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22797 NET REACTION COORDINATE UP TO THIS POINT = 0.22797 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475422 -1.109257 -0.921728 2 6 0 -0.626332 -0.631570 -0.182454 3 6 0 -0.813745 0.791789 0.027243 4 6 0 0.181317 1.602225 0.585732 5 1 0 -1.512610 -2.509504 0.508795 6 1 0 0.618185 -0.634105 -1.899123 7 6 0 -1.713644 -1.470982 0.261825 8 6 0 -2.143949 1.290546 -0.216278 9 1 0 0.795328 1.256936 1.422178 10 6 0 -3.204075 0.435740 -0.087325 11 6 0 -2.973024 -0.938508 0.277641 12 1 0 -2.275593 2.350650 -0.427877 13 1 0 -4.227205 0.768781 -0.228535 14 1 0 -3.837865 -1.548430 0.544442 15 8 0 1.805491 1.195819 -0.440828 16 8 0 2.340415 -0.732935 1.129070 17 16 0 2.291266 -0.226272 -0.230045 18 1 0 0.629826 -2.179664 -0.985857 19 1 0 0.132088 2.684652 0.481291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410167 0.000000 3 C 2.485251 1.450878 0.000000 4 C 3.116259 2.496447 1.399594 0.000000 5 H 2.821234 2.188596 3.408643 4.447654 0.000000 6 H 1.096108 2.120326 2.791861 3.371429 3.722295 7 C 2.514687 1.443692 2.446422 3.624969 1.086249 8 C 3.621852 2.449252 1.441354 2.479360 3.919783 9 H 3.345908 2.856994 2.179753 1.093561 4.510756 10 C 4.077002 2.791588 2.419416 3.643428 3.448316 11 C 3.655054 2.410988 2.778330 4.062033 2.157376 12 H 4.447801 3.416714 2.184990 2.761150 5.008054 13 H 5.110993 3.863858 3.423107 4.559905 4.319704 14 H 4.576786 3.418034 3.858681 5.107069 2.516296 15 O 2.704390 3.052846 2.691232 1.963908 5.063694 16 O 2.797426 3.245297 3.672537 3.226436 4.287976 17 S 2.134334 2.945999 3.277765 2.908741 4.497612 18 H 1.083385 2.149415 3.455402 4.119919 2.633023 19 H 4.059567 3.465990 2.164183 1.088568 5.448399 6 7 8 9 10 6 H 0.000000 7 C 3.287474 0.000000 8 C 3.763726 2.835451 0.000000 9 H 3.826023 3.883671 3.365266 0.000000 10 C 4.363124 2.445175 1.367914 4.352952 0.000000 11 C 4.210433 1.367413 2.428993 4.508927 1.440536 12 H 4.409907 3.923819 1.089002 3.748263 2.155211 13 H 5.313827 3.402203 2.147638 5.309331 1.085197 14 H 5.163659 2.144338 3.392319 5.486982 2.176638 15 O 2.623917 4.471002 3.956952 2.120131 5.079216 16 O 3.485082 4.210964 5.100387 2.536294 5.795411 17 S 2.398198 4.222623 4.687436 2.677232 5.536913 18 H 1.795256 2.747870 4.508706 4.199552 4.727208 19 H 4.113005 4.552383 2.758709 1.833993 4.063362 11 12 13 14 15 11 C 0.000000 12 H 3.435510 0.000000 13 H 2.178077 2.520087 0.000000 14 H 1.091392 4.311488 2.473570 0.000000 15 O 5.282590 4.241350 6.051517 6.352096 0.000000 16 O 5.385149 5.765424 6.872545 6.259230 2.543779 17 S 5.336458 5.247463 6.593982 6.317767 1.517481 18 H 4.014651 5.410781 5.732156 4.764507 3.615678 19 H 4.776033 2.595202 4.814338 5.803749 2.422231 16 17 18 19 16 O 0.000000 17 S 1.451315 0.000000 18 H 3.080918 2.673458 0.000000 19 H 4.120222 3.693444 5.105080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2093409 0.6878211 0.5851432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6506187096 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000190 -0.000116 -0.000025 Rot= 1.000000 0.000019 -0.000010 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.365115975527E-01 A.U. after 19 cycles NFock= 18 Conv=0.34D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.23D-03 Max=5.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.10D-04 Max=5.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.63D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.22D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.17D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.48D-07 Max=7.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.81D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.54D-08 Max=3.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=8.29D-09 Max=1.09D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.72D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026689286 0.006608275 0.007053223 2 6 -0.007978495 0.004424136 0.006109605 3 6 -0.007352097 -0.008380454 -0.005282326 4 6 0.032175947 -0.001908463 -0.017152963 5 1 0.000018063 0.000047036 -0.001089058 6 1 -0.003611260 -0.001894688 -0.001324940 7 6 0.004389640 0.002682776 -0.007208661 8 6 0.006646608 -0.001117374 0.006426021 9 1 -0.002764143 0.000103291 0.002422053 10 6 -0.002326290 -0.006123114 0.000805205 11 6 -0.004384325 0.005662231 -0.000149134 12 1 0.000175131 -0.000077614 0.001033493 13 1 0.000023378 0.000090044 -0.000240713 14 1 0.000090528 0.000010177 0.000157691 15 8 -0.030507973 0.019578522 0.015695221 16 8 -0.000768618 0.000680634 0.003724903 17 16 -0.013654830 -0.020281772 -0.009748391 18 1 0.000916927 0.000210443 0.000937004 19 1 0.002222521 -0.000314086 -0.002168235 ------------------------------------------------------------------- Cartesian Forces: Max 0.032175947 RMS 0.009352367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008089 at pt 12 Maximum DWI gradient std dev = 0.010346038 at pt 65 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22798 NET REACTION COORDINATE UP TO THIS POINT = 0.45595 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.488901 -1.106006 -0.918252 2 6 0 -0.630403 -0.629376 -0.179247 3 6 0 -0.817571 0.787607 0.024482 4 6 0 0.197823 1.601269 0.576823 5 1 0 -1.512562 -2.509277 0.502006 6 1 0 0.596765 -0.645316 -1.907816 7 6 0 -1.711342 -1.469599 0.258137 8 6 0 -2.140549 1.290008 -0.213009 9 1 0 0.779079 1.257452 1.437831 10 6 0 -3.205279 0.432516 -0.086896 11 6 0 -2.975307 -0.935584 0.277565 12 1 0 -2.274669 2.350286 -0.421636 13 1 0 -4.226976 0.769320 -0.229906 14 1 0 -3.837437 -1.548518 0.545440 15 8 0 1.793824 1.203364 -0.434794 16 8 0 2.340242 -0.732712 1.130471 17 16 0 2.288611 -0.230146 -0.231836 18 1 0 0.635257 -2.178310 -0.979974 19 1 0 0.145468 2.683160 0.468374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423427 0.000000 3 C 2.486239 1.443738 0.000000 4 C 3.106334 2.496673 1.413559 0.000000 5 H 2.827040 2.185484 3.403012 4.452819 0.000000 6 H 1.096862 2.119940 2.790590 3.373386 3.705517 7 C 2.521341 1.437258 2.438934 3.629972 1.086240 8 C 3.626604 2.442481 1.434950 2.487710 3.916654 9 H 3.349815 2.856869 2.183483 1.094259 4.507287 10 C 4.087195 2.786778 2.416536 3.658908 3.444741 11 C 3.668754 2.408530 2.772952 4.073565 2.160209 12 H 4.453077 3.411854 2.182687 2.769687 5.004925 13 H 5.121539 3.859308 3.418931 4.574035 4.318904 14 H 4.588617 3.413951 3.853371 5.119127 2.515947 15 O 2.696246 3.049772 2.683872 1.931040 5.059000 16 O 2.786410 3.248195 3.675100 3.216201 4.288968 17 S 2.115952 2.946657 3.278702 2.894720 4.492424 18 H 1.084005 2.154590 3.452001 4.110984 2.630386 19 H 4.049501 3.463276 2.172005 1.088573 5.450835 6 7 8 9 10 6 H 0.000000 7 C 3.270803 0.000000 8 C 3.756427 2.832247 0.000000 9 H 3.853196 3.876942 3.354186 0.000000 10 C 4.351208 2.443141 1.372897 4.345160 0.000000 11 C 4.197599 1.372281 2.427085 4.500115 1.434370 12 H 4.407664 3.920580 1.088900 3.738620 2.157759 13 H 5.299534 3.402845 2.150483 5.299076 1.085244 14 H 5.147464 2.146870 3.392919 5.475586 2.173469 15 O 2.649597 4.462182 3.941572 2.130576 5.070135 16 O 3.504075 4.209430 5.096452 2.548029 5.795907 17 S 2.417358 4.216152 4.682807 2.698040 5.535608 18 H 1.792329 2.746219 4.508056 4.203680 4.729030 19 H 4.114451 4.553828 2.762432 1.836833 4.074460 11 12 13 14 15 11 C 0.000000 12 H 3.431722 0.000000 13 H 2.175063 2.519468 0.000000 14 H 1.091198 4.310238 2.474929 0.000000 15 O 5.275145 4.227084 6.039901 6.343879 0.000000 16 O 5.387361 5.762926 6.872778 6.258715 2.548925 17 S 5.335350 5.245777 6.591798 6.314327 1.530018 18 H 4.020192 5.411802 5.735193 4.767444 3.615967 19 H 4.782359 2.599997 4.823759 5.811761 2.392193 16 17 18 19 16 O 0.000000 17 S 1.452969 0.000000 18 H 3.074200 2.662449 0.000000 19 H 4.113829 3.683844 5.096224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2120705 0.6887539 0.5857038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7296363370 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000185 -0.000115 -0.000012 Rot= 1.000000 0.000025 -0.000007 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.309776639236E-01 A.U. after 18 cycles NFock= 17 Conv=0.91D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=4.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.77D-04 Max=5.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.48D-05 Max=1.08D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.03D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.08D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.35D-07 Max=8.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.82D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.25D-08 Max=3.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.05D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036988080 0.009419268 0.009768762 2 6 -0.010280448 0.005334800 0.008690584 3 6 -0.010104499 -0.010613008 -0.007596688 4 6 0.046958917 -0.003355380 -0.025796403 5 1 -0.000024222 0.000037420 -0.001664831 6 1 -0.004778563 -0.002658404 -0.001728369 7 6 0.006396107 0.003839246 -0.010420745 8 6 0.009357171 -0.001378921 0.009249531 9 1 -0.004001240 0.000296622 0.003341623 10 6 -0.003269803 -0.008993388 0.001229895 11 6 -0.006469483 0.007974442 -0.000191678 12 1 0.000197205 -0.000111023 0.001511282 13 1 0.000031247 0.000159676 -0.000295958 14 1 0.000136812 -0.000020289 0.000216880 15 8 -0.044469918 0.028201403 0.023369514 16 8 -0.000339952 0.000835940 0.005096422 17 16 -0.020923262 -0.028762484 -0.013242171 18 1 0.001352674 0.000271595 0.001507732 19 1 0.003243176 -0.000477513 -0.003045381 ------------------------------------------------------------------- Cartesian Forces: Max 0.046958917 RMS 0.013462057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000019798 at pt 18 Maximum DWI gradient std dev = 0.006824243 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22800 NET REACTION COORDINATE UP TO THIS POINT = 0.68394 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501812 -1.102697 -0.914797 2 6 0 -0.633841 -0.627638 -0.176168 3 6 0 -0.821058 0.784068 0.021761 4 6 0 0.214686 1.599949 0.567369 5 1 0 -1.512800 -2.509212 0.494745 6 1 0 0.577618 -0.656237 -1.914975 7 6 0 -1.709049 -1.468245 0.254416 8 6 0 -2.137242 1.289558 -0.209708 9 1 0 0.762397 1.258857 1.452031 10 6 0 -3.206422 0.429308 -0.086442 11 6 0 -2.977616 -0.932792 0.277492 12 1 0 -2.273966 2.349898 -0.415159 13 1 0 -4.226788 0.770051 -0.231019 14 1 0 -3.836888 -1.548712 0.546330 15 8 0 1.781810 1.210872 -0.428399 16 8 0 2.340246 -0.732498 1.131781 17 16 0 2.285705 -0.233945 -0.233556 18 1 0 0.641105 -2.177129 -0.973227 19 1 0 0.159403 2.681171 0.455496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435605 0.000000 3 C 2.487370 1.437755 0.000000 4 C 3.095732 2.496997 1.426925 0.000000 5 H 2.832624 2.182433 3.398222 4.458103 0.000000 6 H 1.097920 2.119410 2.789573 3.374038 3.689189 7 C 2.527566 1.431116 2.432194 3.634902 1.086225 8 C 3.631067 2.436593 1.428790 2.496348 3.913673 9 H 3.353613 2.856462 2.185961 1.094969 4.504582 10 C 4.096854 2.782689 2.414026 3.674485 3.441080 11 C 3.681961 2.406700 2.768348 4.085290 2.162864 12 H 4.458139 3.407764 2.180291 2.778700 5.001825 13 H 5.131705 3.855621 3.415127 4.588337 4.318104 14 H 4.599798 3.410263 3.848671 5.131253 2.515274 15 O 2.688416 3.046163 2.675767 1.897054 5.054273 16 O 2.775854 3.250680 3.677765 3.205757 4.290512 17 S 2.097878 2.946529 3.279254 2.879890 4.487305 18 H 1.084998 2.159100 3.449146 4.101414 2.627648 19 H 4.038887 3.460702 2.179089 1.088399 5.453245 6 7 8 9 10 6 H 0.000000 7 C 3.254913 0.000000 8 C 3.750270 2.829176 0.000000 9 H 3.877945 3.870324 3.342188 0.000000 10 C 4.340610 2.441110 1.377813 4.336654 0.000000 11 C 4.186058 1.377136 2.425373 4.491164 1.428327 12 H 4.406567 3.917356 1.088680 3.727770 2.160138 13 H 5.286996 3.403619 2.153263 5.288057 1.085429 14 H 5.132485 2.149276 3.393548 5.464079 2.170358 15 O 2.673216 4.453089 3.925938 2.139515 5.060655 16 O 3.520709 4.208074 5.092760 2.560793 5.796497 17 S 2.433734 4.209474 4.678043 2.718479 5.533986 18 H 1.789981 2.744604 4.507782 4.207445 4.731106 19 H 4.114891 4.555129 2.766525 1.838386 4.085750 11 12 13 14 15 11 C 0.000000 12 H 3.427965 0.000000 13 H 2.172254 2.518598 0.000000 14 H 1.090862 4.308869 2.476480 0.000000 15 O 5.267420 4.212705 6.027979 6.335233 0.000000 16 O 5.389766 5.760655 6.873195 6.258270 2.553957 17 S 5.334051 5.244028 6.589429 6.310545 1.542520 18 H 4.025893 5.413230 5.738739 4.770366 3.616158 19 H 4.788873 2.605584 4.833461 5.819837 2.361198 16 17 18 19 16 O 0.000000 17 S 1.454535 0.000000 18 H 3.066773 2.650998 0.000000 19 H 4.106893 3.673398 5.086882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2148989 0.6897481 0.5862827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8224404416 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000160 -0.000111 -0.000002 Rot= 1.000000 0.000030 -0.000004 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.239041930415E-01 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.42D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.97D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.24D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.77D-07 Max=7.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.66D-07 Max=1.58D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.99D-08 Max=3.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041495626 0.011211715 0.011638525 2 6 -0.009824536 0.004697059 0.009614044 3 6 -0.010461850 -0.010198874 -0.008698534 4 6 0.056275459 -0.005345159 -0.032333782 5 1 -0.000110134 -0.000002059 -0.002084755 6 1 -0.004956776 -0.003022530 -0.001643887 7 6 0.007310616 0.004379108 -0.012283709 8 6 0.010580380 -0.001389602 0.010954783 9 1 -0.004721347 0.000555183 0.003566286 10 6 -0.003609465 -0.010279971 0.001508292 11 6 -0.007494362 0.008791835 -0.000214414 12 1 0.000170736 -0.000112615 0.001848018 13 1 0.000051906 0.000234577 -0.000269328 14 1 0.000165963 -0.000078227 0.000223142 15 8 -0.054053251 0.033068712 0.029189992 16 8 0.000301293 0.000978977 0.005564811 17 16 -0.026759211 -0.033201804 -0.014980414 18 1 0.001696173 0.000340760 0.001985827 19 1 0.003942780 -0.000627083 -0.003584897 ------------------------------------------------------------------- Cartesian Forces: Max 0.056275459 RMS 0.015946027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018659 at pt 45 Maximum DWI gradient std dev = 0.005000324 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22798 NET REACTION COORDINATE UP TO THIS POINT = 0.91193 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.514025 -1.099310 -0.911208 2 6 0 -0.636454 -0.626433 -0.173370 3 6 0 -0.823961 0.781316 0.019168 4 6 0 0.231837 1.598112 0.557244 5 1 0 -1.513357 -2.509325 0.487044 6 1 0 0.561133 -0.666726 -1.920471 7 6 0 -1.706885 -1.466951 0.250706 8 6 0 -2.134110 1.289171 -0.206385 9 1 0 0.745721 1.261070 1.464499 10 6 0 -3.207464 0.426283 -0.085975 11 6 0 -2.979835 -0.930248 0.277424 12 1 0 -2.273466 2.349567 -0.408373 13 1 0 -4.226560 0.770978 -0.231829 14 1 0 -3.836289 -1.549097 0.547057 15 8 0 1.769318 1.218337 -0.421559 16 8 0 2.340384 -0.732269 1.132982 17 16 0 2.282538 -0.237662 -0.235222 18 1 0 0.647423 -2.175868 -0.965723 19 1 0 0.173829 2.678799 0.442523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446243 0.000000 3 C 2.488485 1.433173 0.000000 4 C 3.084164 2.497264 1.439233 0.000000 5 H 2.837873 2.179539 3.394480 4.463370 0.000000 6 H 1.099073 2.118537 2.788819 3.372981 3.673528 7 C 2.533307 1.425530 2.426494 3.639674 1.086209 8 C 3.635139 2.431789 1.423124 2.505250 3.910850 9 H 3.356942 2.855817 2.187018 1.095805 4.502747 10 C 4.105840 2.779557 2.412092 3.689946 3.437462 11 C 3.694386 2.405609 2.764768 4.097041 2.165175 12 H 4.462925 3.404645 2.177904 2.788125 4.998836 13 H 5.141272 3.852926 3.411860 4.602618 4.317249 14 H 4.610214 3.407238 3.844946 5.143411 2.514290 15 O 2.680859 3.041794 2.666519 1.861755 5.049453 16 O 2.765686 3.252587 3.680299 3.195015 4.292608 17 S 2.080152 2.945417 3.279232 2.864165 4.482291 18 H 1.086160 2.162617 3.446725 4.090852 2.625013 19 H 4.027708 3.458387 2.185236 1.088306 5.455750 6 7 8 9 10 6 H 0.000000 7 C 3.240105 0.000000 8 C 3.745392 2.826245 0.000000 9 H 3.899808 3.864023 3.329576 0.000000 10 C 4.331555 2.439145 1.382448 4.327645 0.000000 11 C 4.175960 1.381726 2.423869 4.482276 1.422691 12 H 4.406747 3.914232 1.088421 3.715907 2.162247 13 H 5.276411 3.404399 2.155811 5.276486 1.085655 14 H 5.119043 2.151496 3.394238 5.452848 2.167550 15 O 2.694423 4.443726 3.909996 2.146345 5.050577 16 O 3.534630 4.206965 5.089324 2.574151 5.797130 17 S 2.446916 4.202710 4.673203 2.738075 5.532017 18 H 1.787876 2.743178 4.507772 4.210485 4.733423 19 H 4.114157 4.556438 2.771053 1.838873 4.097107 11 12 13 14 15 11 C 0.000000 12 H 3.424392 0.000000 13 H 2.169754 2.517477 0.000000 14 H 1.090499 4.307533 2.478250 0.000000 15 O 5.259226 4.198090 6.015537 6.326116 0.000000 16 O 5.392208 5.758567 6.873661 6.257939 2.558823 17 S 5.332452 5.242223 6.586784 6.306494 1.555008 18 H 4.031623 5.414960 5.742666 4.773366 3.615991 19 H 4.795631 2.611833 4.843342 5.828128 2.329200 16 17 18 19 16 O 0.000000 17 S 1.456009 0.000000 18 H 3.058539 2.638915 0.000000 19 H 4.099522 3.662204 5.076932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2178841 0.6908321 0.5868951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9332053820 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000126 -0.000102 0.000005 Rot= 1.000000 0.000035 -0.000001 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.160167079405E-01 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=4.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=2.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.95D-06 Max=7.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.92D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=5.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.38D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.37D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.83D-09 Max=9.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041901921 0.012140714 0.012982366 2 6 -0.007655737 0.003289596 0.009289357 3 6 -0.008971158 -0.008212515 -0.008870132 4 6 0.061086628 -0.007558494 -0.036959517 5 1 -0.000212425 -0.000056394 -0.002350660 6 1 -0.004491451 -0.003077137 -0.001309385 7 6 0.007313566 0.004422748 -0.013064724 8 6 0.010674262 -0.001284133 0.011773788 9 1 -0.004965825 0.000812319 0.003297842 10 6 -0.003481580 -0.010207648 0.001659644 11 6 -0.007588561 0.008444440 -0.000230780 12 1 0.000124839 -0.000089231 0.002068866 13 1 0.000078963 0.000303532 -0.000194001 14 1 0.000181219 -0.000147719 0.000187590 15 8 -0.060120340 0.035097337 0.033346964 16 8 0.000904502 0.001140219 0.005396698 17 16 -0.031059884 -0.034677649 -0.015490288 18 1 0.001948827 0.000409550 0.002328661 19 1 0.004332233 -0.000749535 -0.003862288 ------------------------------------------------------------------- Cartesian Forces: Max 0.061086628 RMS 0.017205036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013106 at pt 34 Maximum DWI gradient std dev = 0.003775061 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22796 NET REACTION COORDINATE UP TO THIS POINT = 1.13989 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525495 -1.095890 -0.907442 2 6 0 -0.638233 -0.625704 -0.170890 3 6 0 -0.826161 0.779337 0.016718 4 6 0 0.249169 1.595738 0.546461 5 1 0 -1.514223 -2.509620 0.478983 6 1 0 0.547438 -0.676662 -1.924411 7 6 0 -1.704898 -1.465747 0.247035 8 6 0 -2.131183 1.288834 -0.203056 9 1 0 0.729490 1.264020 1.475020 10 6 0 -3.208382 0.423537 -0.085497 11 6 0 -2.981896 -0.928013 0.277353 12 1 0 -2.273136 2.349340 -0.401274 13 1 0 -4.226259 0.772080 -0.232319 14 1 0 -3.835673 -1.549691 0.547589 15 8 0 1.756340 1.225722 -0.414272 16 8 0 2.340629 -0.732013 1.134058 17 16 0 2.279121 -0.241282 -0.236832 18 1 0 0.654187 -2.174456 -0.957607 19 1 0 0.188513 2.676149 0.429491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455282 0.000000 3 C 2.489482 1.429913 0.000000 4 C 3.071653 2.497374 1.450336 0.000000 5 H 2.842755 2.176887 3.391807 4.468565 0.000000 6 H 1.100209 2.117368 2.788312 3.370160 3.658754 7 C 2.538556 1.420602 2.421906 3.644273 1.086199 8 C 3.638820 2.428043 1.418087 2.514368 3.908206 9 H 3.359601 2.854950 2.186690 1.096798 4.501855 10 C 4.114133 2.777385 2.410813 3.705144 3.433981 11 C 3.705902 2.405217 2.762276 4.108713 2.167072 12 H 4.467454 3.402480 2.175629 2.797881 4.996028 13 H 5.150172 3.851170 3.409214 4.616749 4.316324 14 H 4.619831 3.404936 3.842312 5.155547 2.513027 15 O 2.673589 3.036608 2.655997 1.825235 5.044528 16 O 2.755874 3.253891 3.682552 3.184007 4.295217 17 S 2.062832 2.943311 3.278524 2.847612 4.477410 18 H 1.087374 2.165158 3.444653 4.079293 2.622619 19 H 4.016121 3.456327 2.190397 1.088415 5.458384 6 7 8 9 10 6 H 0.000000 7 C 3.226585 0.000000 8 C 3.741824 2.823477 0.000000 9 H 3.918612 3.858215 3.316626 0.000000 10 C 4.324145 2.437301 1.386693 4.318386 0.000000 11 C 4.167390 1.385930 2.422585 4.473678 1.417619 12 H 4.408205 3.911277 1.088169 3.703263 2.164051 13 H 5.267847 3.405131 2.158063 5.264643 1.085870 14 H 5.107311 2.153504 3.394993 5.442225 2.165161 15 O 2.713122 4.434129 3.893768 2.150654 5.039847 16 O 3.545819 4.206122 5.086138 2.587696 5.797770 17 S 2.456869 4.195932 4.668316 2.756397 5.529699 18 H 1.785915 2.742028 4.507995 4.212655 4.735989 19 H 4.112301 4.557806 2.775923 1.838449 4.108329 11 12 13 14 15 11 C 0.000000 12 H 3.421099 0.000000 13 H 2.167608 2.516145 0.000000 14 H 1.090159 4.306310 2.480209 0.000000 15 O 5.250505 4.183224 6.002532 6.316542 0.000000 16 O 5.394593 5.756631 6.874104 6.257735 2.563484 17 S 5.330505 5.240362 6.583835 6.302218 1.567445 18 H 4.037307 5.416960 5.746902 4.776484 3.615406 19 H 4.802564 2.618528 4.853214 5.836587 2.296466 16 17 18 19 16 O 0.000000 17 S 1.457374 0.000000 18 H 3.049556 2.626231 0.000000 19 H 4.091893 3.650483 5.066484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2210287 0.6920143 0.5875461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0628567929 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000088 -0.000090 0.000008 Rot= 1.000000 0.000040 0.000002 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.778611163611E-02 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.97D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.04D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.51D-04 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=8.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.68D-05 Max=2.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.77D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.42D-07 Max=4.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.15D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.65D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.29D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040183516 0.012398741 0.013931092 2 6 -0.004949053 0.001850064 0.008386073 3 6 -0.006556729 -0.005800248 -0.008602582 4 6 0.062941599 -0.009589635 -0.040065250 5 1 -0.000307925 -0.000112241 -0.002500574 6 1 -0.003745983 -0.002955789 -0.000917398 7 6 0.006824324 0.004164543 -0.013202355 8 6 0.010193023 -0.001133892 0.012055028 9 1 -0.004875407 0.001036964 0.002777291 10 6 -0.003085894 -0.009335737 0.001753846 11 6 -0.007109573 0.007476097 -0.000268000 12 1 0.000080141 -0.000053867 0.002207276 13 1 0.000107018 0.000359445 -0.000099748 14 1 0.000187401 -0.000213810 0.000129298 15 8 -0.063747013 0.035392480 0.036197357 16 8 0.001403398 0.001311822 0.004875977 17 16 -0.034129682 -0.034428272 -0.015244553 18 1 0.002119441 0.000463242 0.002545763 19 1 0.004467398 -0.000829907 -0.003958541 ------------------------------------------------------------------- Cartesian Forces: Max 0.063747013 RMS 0.017729419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008245 at pt 34 Maximum DWI gradient std dev = 0.002678174 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22796 NET REACTION COORDINATE UP TO THIS POINT = 1.36785 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536239 -1.092499 -0.903497 2 6 0 -0.639248 -0.625345 -0.168714 3 6 0 -0.827618 0.778031 0.014390 4 6 0 0.266574 1.592876 0.535093 5 1 0 -1.515363 -2.510088 0.470644 6 1 0 0.536457 -0.685979 -1.927010 7 6 0 -1.703100 -1.464650 0.243412 8 6 0 -2.128454 1.288544 -0.199725 9 1 0 0.714052 1.267632 1.483508 10 6 0 -3.209161 0.421120 -0.084999 11 6 0 -2.983758 -0.926108 0.277268 12 1 0 -2.272935 2.349232 -0.393884 13 1 0 -4.225873 0.773334 -0.232489 14 1 0 -3.835050 -1.550480 0.547904 15 8 0 1.742917 1.232987 -0.406573 16 8 0 2.340964 -0.731725 1.134998 17 16 0 2.275467 -0.244790 -0.238376 18 1 0 0.661331 -2.172915 -0.949025 19 1 0 0.203162 2.673318 0.416483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462842 0.000000 3 C 2.490282 1.427752 0.000000 4 C 3.058349 2.497271 1.460260 0.000000 5 H 2.847260 2.174537 3.390116 4.473675 0.000000 6 H 1.101289 2.116025 2.788021 3.365704 3.645008 7 C 2.543331 1.416355 2.418375 3.648719 1.086196 8 C 3.642149 2.425215 1.413733 2.523635 3.905749 9 H 3.361493 2.853879 2.185123 1.097958 4.501928 10 C 4.121772 2.776068 2.410189 3.719981 3.430695 11 C 3.716486 2.405429 2.760821 4.120244 2.168541 12 H 4.471765 3.401139 2.173546 2.807878 4.993428 13 H 5.158420 3.850228 3.407214 4.630649 4.315335 14 H 4.628658 3.403318 3.840736 5.167608 2.511526 15 O 2.666625 3.030624 2.644210 1.787692 5.039495 16 O 2.746389 3.254634 3.684432 3.172813 4.298279 17 S 2.045950 2.940278 3.277070 2.830356 4.472659 18 H 1.088586 2.166878 3.442850 4.066893 2.620524 19 H 4.004332 3.454460 2.194607 1.088782 5.461132 6 7 8 9 10 6 H 0.000000 7 C 3.214448 0.000000 8 C 3.739519 2.820881 0.000000 9 H 3.934434 3.853028 3.303566 0.000000 10 C 4.318371 2.435611 1.390509 4.309106 0.000000 11 C 4.160338 1.389697 2.421518 4.465569 1.413176 12 H 4.410857 3.908523 1.087949 3.690061 2.165537 13 H 5.261253 3.405795 2.160019 5.252793 1.086053 14 H 5.097317 2.155295 3.395803 5.432443 2.163217 15 O 2.729414 4.424337 3.877291 2.152248 5.028481 16 O 3.554466 4.205538 5.083175 2.601102 5.798390 17 S 2.463795 4.189173 4.663381 2.773143 5.527034 18 H 1.784104 2.741182 4.508441 4.213949 4.738804 19 H 4.109492 4.559229 2.780961 1.837255 4.119203 11 12 13 14 15 11 C 0.000000 12 H 3.418124 0.000000 13 H 2.165827 2.514651 0.000000 14 H 1.089855 4.305221 2.482311 0.000000 15 O 5.241258 4.168121 5.988993 6.306539 0.000000 16 O 5.396864 5.754810 6.874486 6.257650 2.567916 17 S 5.328182 5.238424 6.580580 6.297736 1.579786 18 H 4.042894 5.419217 5.751397 4.779714 3.614450 19 H 4.809543 2.625411 4.862865 5.845075 2.263366 16 17 18 19 16 O 0.000000 17 S 1.458613 0.000000 18 H 3.039959 2.613068 0.000000 19 H 4.084211 3.638495 5.055740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2243166 0.6932948 0.5882374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2110136830 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000050 -0.000078 0.000008 Rot= 1.000000 0.000043 0.000004 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517274554170E-03 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.02D-03 Max=4.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.27D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=4.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=9.58D-08 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.28D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.39D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037558361 0.012145202 0.014537056 2 6 -0.002378235 0.000736744 0.007332792 3 6 -0.003877037 -0.003606051 -0.008218383 4 6 0.062852265 -0.011173028 -0.041916590 5 1 -0.000383359 -0.000161508 -0.002568498 6 1 -0.002939585 -0.002751393 -0.000560488 7 6 0.006151683 0.003754074 -0.013008872 8 6 0.009517400 -0.000971232 0.012044663 9 1 -0.004574327 0.001219920 0.002164560 10 6 -0.002549638 -0.008097720 0.001846666 11 6 -0.006335553 0.006274716 -0.000346262 12 1 0.000047552 -0.000016623 0.002285884 13 1 0.000133505 0.000400437 -0.000003450 14 1 0.000188836 -0.000267579 0.000061978 15 8 -0.065565073 0.034630738 0.037961223 16 8 0.001808260 0.001480264 0.004186450 17 16 -0.036271379 -0.033225416 -0.014532582 18 1 0.002215784 0.000491747 0.002661817 19 1 0.004400541 -0.000863293 -0.003927962 ------------------------------------------------------------------- Cartesian Forces: Max 0.065565073 RMS 0.017803343 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005518 at pt 45 Maximum DWI gradient std dev = 0.001970616 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22797 NET REACTION COORDINATE UP TO THIS POINT = 1.59582 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546322 -1.089193 -0.899380 2 6 0 -0.639606 -0.625241 -0.166807 3 6 0 -0.828348 0.777268 0.012142 4 6 0 0.283951 1.589612 0.523231 5 1 0 -1.516726 -2.510708 0.462082 6 1 0 0.527969 -0.694686 -1.928513 7 6 0 -1.701476 -1.463664 0.239826 8 6 0 -2.125887 1.288295 -0.196382 9 1 0 0.699635 1.271840 1.490003 10 6 0 -3.209787 0.419042 -0.084466 11 6 0 -2.985404 -0.924524 0.277154 12 1 0 -2.272811 2.349241 -0.386224 13 1 0 -4.225397 0.774716 -0.232348 14 1 0 -3.834420 -1.551433 0.547995 15 8 0 1.729116 1.240100 -0.398518 16 8 0 2.341379 -0.731398 1.135797 17 16 0 2.271585 -0.248183 -0.239848 18 1 0 0.668765 -2.171300 -0.940092 19 1 0 0.217481 2.670410 0.403590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469130 0.000000 3 C 2.490837 1.426421 0.000000 4 C 3.044447 2.496935 1.469123 0.000000 5 H 2.851395 2.172516 3.389262 4.478705 0.000000 6 H 1.102310 2.114631 2.787899 3.359852 3.632308 7 C 2.547669 1.412753 2.415775 3.653044 1.086201 8 C 3.645183 2.423123 1.410049 2.532973 3.903469 9 H 3.362609 2.852631 2.182523 1.099282 4.502949 10 C 4.128828 2.775453 2.410169 3.734400 3.427624 11 C 3.726183 2.406125 2.760293 4.131599 2.169607 12 H 4.475900 3.400449 2.171698 2.818010 4.991032 13 H 5.166081 3.849944 3.405837 4.644262 4.314295 14 H 4.636751 3.402294 3.840111 5.179551 2.509840 15 O 2.659976 3.023910 2.631250 1.749366 5.034350 16 O 2.737187 3.254891 3.685897 3.161540 4.301721 17 S 2.029486 2.936416 3.274848 2.812555 4.468000 18 H 1.089773 2.167972 3.441242 4.053869 2.618713 19 H 3.992554 3.452719 2.197948 1.089430 5.463962 6 7 8 9 10 6 H 0.000000 7 C 3.203661 0.000000 8 C 3.738374 2.818453 0.000000 9 H 3.947524 3.848540 3.290553 0.000000 10 C 4.314130 2.434081 1.393903 4.299977 0.000000 11 C 4.154705 1.393031 2.420655 4.458086 1.409356 12 H 4.414580 3.905971 1.087766 3.676474 2.166715 13 H 5.256482 3.406387 2.161712 5.241141 1.086202 14 H 5.088962 2.156877 3.396650 5.423643 2.161699 15 O 2.743544 4.414384 3.860599 2.151127 5.016526 16 O 3.560871 4.205194 5.080386 2.614144 5.798966 17 S 2.468025 4.182427 4.658370 2.788168 5.524018 18 H 1.782468 2.740620 4.509100 4.214443 4.741849 19 H 4.105968 4.560678 2.785961 1.835419 4.129531 11 12 13 14 15 11 C 0.000000 12 H 3.415464 0.000000 13 H 2.164392 2.513045 0.000000 14 H 1.089586 4.304259 2.484505 0.000000 15 O 5.231522 4.152803 5.974983 6.296147 0.000000 16 O 5.398998 5.753055 6.874790 6.257672 2.572118 17 S 5.325472 5.236370 6.577017 6.293047 1.591991 18 H 4.048344 5.421710 5.756104 4.783023 3.613212 19 H 4.816431 2.632207 4.872087 5.853435 2.230292 16 17 18 19 16 O 0.000000 17 S 1.459715 0.000000 18 H 3.029896 2.599568 0.000000 19 H 4.076686 3.626505 5.044928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2277221 0.6946704 0.5889692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3767148452 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000016 -0.000065 0.000005 Rot= 1.000000 0.000046 0.000005 0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.872331222291E-02 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=4.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.16D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=2.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.38D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=4.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.68D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.95D-08 Max=8.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.95D-08 Max=2.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034630410 0.011510360 0.014843626 2 6 -0.000209627 0.000025537 0.006321890 3 6 -0.001297873 -0.001865925 -0.007864101 4 6 0.061317288 -0.012179600 -0.042656751 5 1 -0.000433039 -0.000200011 -0.002578824 6 1 -0.002180135 -0.002518632 -0.000268391 7 6 0.005460468 0.003286959 -0.012663270 8 6 0.008845347 -0.000814390 0.011884633 9 1 -0.004152401 0.001360907 0.001551010 10 6 -0.001937211 -0.006749654 0.001968789 11 6 -0.005431167 0.005056688 -0.000474212 12 1 0.000031723 0.000016575 0.002319113 13 1 0.000158394 0.000427744 0.000087355 14 1 0.000188543 -0.000305633 -0.000006869 15 8 -0.065855876 0.033161277 0.038732242 16 8 0.002143318 0.001636514 0.003436610 17 16 -0.037697152 -0.031490306 -0.013528259 18 1 0.002245335 0.000492496 0.002701081 19 1 0.004173654 -0.000850906 -0.003805668 ------------------------------------------------------------------- Cartesian Forces: Max 0.065855876 RMS 0.017551231 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0011831234 Current lowest Hessian eigenvalue = 0.0003033354 Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004207 at pt 45 Maximum DWI gradient std dev = 0.001562130 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22798 NET REACTION COORDINATE UP TO THIS POINT = 1.82380 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.555843 -1.086017 -0.895098 2 6 0 -0.639414 -0.625288 -0.165122 3 6 0 -0.828391 0.776916 0.009922 4 6 0 0.301206 1.586052 0.510967 5 1 0 -1.518251 -2.511457 0.453313 6 1 0 0.521685 -0.702856 -1.929142 7 6 0 -1.699999 -1.462786 0.236246 8 6 0 -2.123429 1.288081 -0.193001 9 1 0 0.686348 1.276596 1.494627 10 6 0 -3.210249 0.417292 -0.083878 11 6 0 -2.986828 -0.923234 0.276992 12 1 0 -2.272708 2.349353 -0.378294 13 1 0 -4.224822 0.776211 -0.231905 14 1 0 -3.833773 -1.552517 0.547855 15 8 0 1.715010 1.247041 -0.390168 16 8 0 2.341873 -0.731031 1.136456 17 16 0 2.267470 -0.251468 -0.241244 18 1 0 0.676410 -2.169675 -0.930871 19 1 0 0.231208 2.667525 0.390871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474373 0.000000 3 C 2.491121 1.425668 0.000000 4 C 3.030150 2.496376 1.477070 0.000000 5 H 2.855163 2.170817 3.389085 4.483674 0.000000 6 H 1.103280 2.113277 2.787903 3.352886 3.620562 7 C 2.551610 1.409730 2.413957 3.657282 1.086214 8 C 3.647983 2.421582 1.406980 2.542286 3.901340 9 H 3.362998 2.851241 2.179096 1.100765 4.504879 10 C 4.135391 2.775386 2.410679 3.748354 3.424763 11 C 3.735079 2.407195 2.760560 4.142757 2.170313 12 H 4.479905 3.400233 2.170097 2.828152 4.988813 13 H 5.173246 3.850170 3.405029 4.657535 4.313214 14 H 4.644186 3.401767 3.840306 5.191342 2.508017 15 O 2.653636 3.016551 2.617247 1.710501 5.029090 16 O 2.728210 3.254744 3.686944 3.150307 4.305480 17 S 2.013371 2.931811 3.271852 2.794369 4.463367 18 H 1.090932 2.168617 3.439756 4.040442 2.617120 19 H 3.980977 3.451048 2.200517 1.090370 5.466842 6 7 8 9 10 6 H 0.000000 7 C 3.194101 0.000000 8 C 3.738268 2.816170 0.000000 9 H 3.958224 3.844787 3.277662 0.000000 10 C 4.311272 2.432700 1.396910 4.291101 0.000000 11 C 4.150333 1.395961 2.419973 4.451305 1.406113 12 H 4.419247 3.903596 1.087620 3.662601 2.167608 13 H 5.253340 3.406905 2.163186 5.229807 1.086321 14 H 5.082072 2.158274 3.397520 5.415879 2.160559 15 O 2.755824 4.404299 3.843719 2.147434 5.004046 16 O 3.565357 4.205065 5.077716 2.626712 5.799475 17 S 2.469923 4.175655 4.653229 2.801460 5.520635 18 H 1.781024 2.740288 4.509949 4.214253 4.745094 19 H 4.101988 4.562120 2.790715 1.833061 4.139149 11 12 13 14 15 11 C 0.000000 12 H 3.413092 0.000000 13 H 2.163266 2.511365 0.000000 14 H 1.089348 4.303402 2.486749 0.000000 15 O 5.221349 4.137285 5.960565 6.285413 0.000000 16 O 5.400988 5.751312 6.875003 6.257787 2.576104 17 S 5.322358 5.234145 6.573132 6.288130 1.604033 18 H 4.053624 5.424413 5.760979 4.786363 3.611787 19 H 4.823098 2.638643 4.880688 5.861524 2.197605 16 17 18 19 16 O 0.000000 17 S 1.460676 0.000000 18 H 3.019488 2.585842 0.000000 19 H 4.069519 3.614755 5.034254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2312163 0.6961386 0.5897421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5589637197 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000015 -0.000054 0.000001 Rot= 1.000000 0.000048 0.000006 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166996460250E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.08D-04 Max=7.91D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=6.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.50D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=8.34D-08 Max=7.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.88D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.06D-09 Max=5.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031659538 0.010593766 0.014892733 2 6 0.001503826 -0.000339182 0.005413699 3 6 0.000999653 -0.000604456 -0.007583317 4 6 0.058520548 -0.012554935 -0.042341344 5 1 -0.000455949 -0.000226368 -0.002548050 6 1 -0.001512465 -0.002287583 -0.000042635 7 6 0.004823379 0.002817908 -0.012258712 8 6 0.008258673 -0.000674171 0.011648276 9 1 -0.003671417 0.001462713 0.000986997 10 6 -0.001279959 -0.005424040 0.002132828 11 6 -0.004483717 0.003926961 -0.000652634 12 1 0.000033514 0.000043335 0.002316659 13 1 0.000182851 0.000443780 0.000170353 14 1 0.000188043 -0.000328117 -0.000073694 15 8 -0.064694693 0.031150520 0.038523172 16 8 0.002427853 0.001776608 0.002690119 17 16 -0.038536498 -0.029448390 -0.012341759 18 1 0.002216021 0.000467815 0.002683099 19 1 0.003820797 -0.000796164 -0.003615790 ------------------------------------------------------------------- Cartesian Forces: Max 0.064694693 RMS 0.017012537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003677 at pt 67 Maximum DWI gradient std dev = 0.001338655 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22799 NET REACTION COORDINATE UP TO THIS POINT = 2.05180 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564917 -1.083001 -0.890637 2 6 0 -0.638762 -0.625409 -0.163617 3 6 0 -0.827797 0.776864 0.007675 4 6 0 0.318239 1.582311 0.498386 5 1 0 -1.519882 -2.512314 0.444304 6 1 0 0.517314 -0.710615 -1.929076 7 6 0 -1.698634 -1.462005 0.232625 8 6 0 -2.121020 1.287897 -0.189542 9 1 0 0.674193 1.281885 1.497549 10 6 0 -3.210530 0.415849 -0.083206 11 6 0 -2.988033 -0.922207 0.276763 12 1 0 -2.272562 2.349556 -0.370057 13 1 0 -4.224130 0.777817 -0.231158 14 1 0 -3.833098 -1.553707 0.547476 15 8 0 1.700675 1.253799 -0.381590 16 8 0 2.342449 -0.730617 1.136982 17 16 0 2.263100 -0.254664 -0.242563 18 1 0 0.684212 -2.168099 -0.921368 19 1 0 0.244124 2.664763 0.378339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478780 0.000000 3 C 2.491127 1.425288 0.000000 4 C 3.015646 2.495621 1.484230 0.000000 5 H 2.858565 2.169413 3.389443 4.488604 0.000000 6 H 1.104216 2.112017 2.787996 3.345102 3.609601 7 C 2.555196 1.407207 2.412778 3.661457 1.086236 8 C 3.650609 2.420434 1.404448 2.551452 3.899324 9 H 3.362745 2.849752 2.175027 1.102400 4.507686 10 C 4.141557 2.775730 2.411640 3.761793 3.422089 11 C 3.743278 2.408547 2.761498 4.153692 2.170709 12 H 4.483830 3.400343 2.168729 2.838152 4.986731 13 H 5.180012 3.850776 3.404720 4.670392 4.312096 14 H 4.651051 3.401643 3.841196 5.202943 2.506101 15 O 2.647585 3.008637 2.602338 1.671350 5.023713 16 O 2.719381 3.254265 3.687587 3.139246 4.309507 17 S 1.997490 2.926514 3.268075 2.775962 4.458668 18 H 1.092069 2.168949 3.438328 4.026812 2.615640 19 H 3.969753 3.449410 2.202400 1.091607 5.469753 6 7 8 9 10 6 H 0.000000 7 C 3.185587 0.000000 8 C 3.739095 2.814000 0.000000 9 H 3.966916 3.841780 3.264893 0.000000 10 C 4.309637 2.431443 1.399573 4.282507 0.000000 11 C 4.147041 1.398528 2.419444 4.445249 1.403380 12 H 4.424770 3.901360 1.087506 3.648456 2.168245 13 H 5.251633 3.407349 2.164482 5.218820 1.086415 14 H 5.076436 2.159509 3.398399 5.409149 2.159746 15 O 2.766582 4.394104 3.826670 2.141406 4.991105 16 O 3.568225 4.205133 5.075098 2.638798 5.799898 17 S 2.469814 4.168790 4.647883 2.813112 5.516847 18 H 1.779773 2.740114 4.510965 4.213508 4.748506 19 H 4.097801 4.563524 2.795023 1.830284 4.147923 11 12 13 14 15 11 C 0.000000 12 H 3.410968 0.000000 13 H 2.162406 2.509636 0.000000 14 H 1.089134 4.302627 2.489012 0.000000 15 O 5.210798 4.121581 5.945797 6.274385 0.000000 16 O 5.402844 5.749518 6.875110 6.257985 2.579892 17 S 5.318807 5.231677 6.568889 6.282938 1.615893 18 H 4.058713 5.427307 5.765989 4.789684 3.610255 19 H 4.829441 2.644458 4.888491 5.869228 2.165607 16 17 18 19 16 O 0.000000 17 S 1.461497 0.000000 18 H 3.008805 2.571944 0.000000 19 H 4.062895 3.603448 5.023890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2347693 0.6977007 0.5905585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7569926621 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000041 -0.000043 -0.000003 Rot= 1.000000 0.000049 0.000007 0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.243212147073E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.02D-04 Max=7.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=2.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=6.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.21D-06 Max=4.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=8.51D-08 Max=7.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.85D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.49D-09 Max=5.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028733131 0.009465430 0.014719510 2 6 0.002797690 -0.000451660 0.004609121 3 6 0.002930893 0.000235235 -0.007370606 4 6 0.054475159 -0.012273343 -0.040964995 5 1 -0.000453615 -0.000240935 -0.002487011 6 1 -0.000949566 -0.002073863 0.000125200 7 6 0.004265288 0.002374234 -0.011839735 8 6 0.007775427 -0.000555055 0.011368363 9 1 -0.003173657 0.001528960 0.000500438 10 6 -0.000594947 -0.004181979 0.002341185 11 6 -0.003536553 0.002928272 -0.000878390 12 1 0.000051715 0.000063430 0.002285380 13 1 0.000207987 0.000451151 0.000245852 14 1 0.000188040 -0.000336694 -0.000137246 15 8 -0.062040001 0.028669539 0.037297402 16 8 0.002673403 0.001900044 0.001985136 17 16 -0.038856617 -0.027220951 -0.011045895 18 1 0.002135855 0.000421454 0.002622362 19 1 0.003370368 -0.000703270 -0.003376071 ------------------------------------------------------------------- Cartesian Forces: Max 0.062040001 RMS 0.016186428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003691 at pt 29 Maximum DWI gradient std dev = 0.001238653 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22800 NET REACTION COORDINATE UP TO THIS POINT = 2.27980 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573676 -1.080170 -0.885962 2 6 0 -0.637707 -0.625546 -0.162255 3 6 0 -0.826605 0.777023 0.005336 4 6 0 0.334925 1.578512 0.485567 5 1 0 -1.521571 -2.513265 0.434962 6 1 0 0.514600 -0.718136 -1.928440 7 6 0 -1.697343 -1.461308 0.228892 8 6 0 -2.118589 1.287734 -0.185943 9 1 0 0.663089 1.287735 1.498956 10 6 0 -3.210606 0.414691 -0.082414 11 6 0 -2.989018 -0.921407 0.276438 12 1 0 -2.272309 2.349838 -0.361427 13 1 0 -4.223292 0.779547 -0.230084 14 1 0 -3.832377 -1.554988 0.546834 15 8 0 1.686192 1.260363 -0.372851 16 8 0 2.343119 -0.730147 1.137382 17 16 0 2.258423 -0.257801 -0.243812 18 1 0 0.692150 -2.166625 -0.911517 19 1 0 0.256044 2.662225 0.365950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482526 0.000000 3 C 2.490856 1.425120 0.000000 4 C 3.001113 2.494706 1.490691 0.000000 5 H 2.861584 2.168264 3.390214 4.493527 0.000000 6 H 1.105133 2.110875 2.788157 3.336810 3.599187 7 C 2.558455 1.405106 2.412113 3.665584 1.086266 8 C 3.653120 2.419548 1.402368 2.560314 3.897378 9 H 3.361964 2.848216 2.170465 1.104174 4.511366 10 C 4.147420 2.776379 2.412975 3.774636 3.419569 11 C 3.750889 2.410114 2.763004 4.164364 2.170839 12 H 4.487730 3.400662 2.167562 2.847809 4.984739 13 H 5.186485 3.851663 3.404837 4.682718 4.310939 14 H 4.657430 3.401850 3.842676 5.214306 2.504123 15 O 2.641793 3.000252 2.586657 1.632184 5.018225 16 O 2.710602 3.253509 3.687851 3.128516 4.313785 17 S 1.981672 2.920524 3.263485 2.757514 4.453786 18 H 1.093194 2.169064 3.436902 4.013166 2.614140 19 H 3.959002 3.447787 2.203670 1.093144 5.472694 6 7 8 9 10 6 H 0.000000 7 C 3.177905 0.000000 8 C 3.740788 2.811898 0.000000 9 H 3.973992 3.839524 3.252171 0.000000 10 C 4.309091 2.430278 1.401936 4.274161 0.000000 11 C 4.144652 1.400778 2.419039 4.439904 1.401084 12 H 4.431124 3.899218 1.087423 3.633958 2.168650 13 H 5.251199 3.407714 2.165636 5.208124 1.086489 14 H 5.071835 2.160609 3.399280 5.403409 2.159211 15 O 2.776139 4.383823 3.809468 2.133343 4.977766 16 O 3.569719 4.205388 5.072463 2.650488 5.800209 17 S 2.467955 4.161726 4.642226 2.823299 5.512584 18 H 1.778701 2.740015 4.512129 4.212342 4.752064 19 H 4.093644 4.564870 2.798695 1.827187 4.155732 11 12 13 14 15 11 C 0.000000 12 H 3.409045 0.000000 13 H 2.161768 2.507868 0.000000 14 H 1.088941 4.301909 2.491279 0.000000 15 O 5.199932 4.105706 5.930732 6.263117 0.000000 16 O 5.404581 5.747601 6.875093 6.258264 2.583503 17 S 5.314760 5.228877 6.564215 6.277393 1.627551 18 H 4.063595 5.430383 5.771123 4.792936 3.608674 19 H 4.835376 2.649384 4.895323 5.876461 2.134565 16 17 18 19 16 O 0.000000 17 S 1.462183 0.000000 18 H 2.997858 2.557860 0.000000 19 H 4.056991 3.592755 5.013971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2383472 0.6993638 0.5914228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9703590591 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000063 -0.000032 -0.000006 Rot= 1.000000 0.000051 0.000008 0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.314568483421E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=4.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.15D-06 Max=4.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=3.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=8.48D-08 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.79D-08 Max=1.84D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.93D-09 Max=4.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025854076 0.008168535 0.014348377 2 6 0.003733319 -0.000403287 0.003886197 3 6 0.004454479 0.000727112 -0.007198843 4 6 0.049111306 -0.011315209 -0.038483748 5 1 -0.000428675 -0.000244957 -0.002402474 6 1 -0.000489769 -0.001884883 0.000245124 7 6 0.003789138 0.001965800 -0.011424310 8 6 0.007379613 -0.000455961 0.011053795 9 1 -0.002688170 0.001563419 0.000107381 10 6 0.000105527 -0.003046706 0.002591341 11 6 -0.002609518 0.002071567 -0.001147302 12 1 0.000083989 0.000077776 0.002230089 13 1 0.000234366 0.000452108 0.000315434 14 1 0.000188792 -0.000333402 -0.000197512 15 8 -0.057785858 0.025741123 0.034990539 16 8 0.002884944 0.002008043 0.001345930 17 16 -0.038676154 -0.024871414 -0.009689103 18 1 0.002012098 0.000357014 0.002529000 19 1 0.002846497 -0.000576678 -0.003099915 ------------------------------------------------------------------- Cartesian Forces: Max 0.057785858 RMS 0.015055292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003894 at pt 19 Maximum DWI gradient std dev = 0.001244572 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22801 NET REACTION COORDINATE UP TO THIS POINT = 2.50781 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.582265 -1.077550 -0.881001 2 6 0 -0.636275 -0.625663 -0.161007 3 6 0 -0.824836 0.777319 0.002831 4 6 0 0.351088 1.574806 0.472589 5 1 0 -1.523275 -2.514308 0.425119 6 1 0 0.513348 -0.725652 -1.927313 7 6 0 -1.696082 -1.460682 0.224945 8 6 0 -2.116054 1.287589 -0.182116 9 1 0 0.652882 1.294242 1.499040 10 6 0 -3.210443 0.413803 -0.081452 11 6 0 -2.989776 -0.920809 0.275980 12 1 0 -2.271872 2.350201 -0.352244 13 1 0 -4.222260 0.781437 -0.228622 14 1 0 -3.831582 -1.556358 0.545884 15 8 0 1.671662 1.266728 -0.364029 16 8 0 2.343906 -0.729605 1.137662 17 16 0 2.253355 -0.260922 -0.244999 18 1 0 0.700252 -2.165310 -0.901166 19 1 0 0.266795 2.660028 0.353590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485744 0.000000 3 C 2.490308 1.425046 0.000000 4 C 2.986744 2.493670 1.496481 0.000000 5 H 2.864179 2.167323 3.391305 4.498481 0.000000 6 H 1.106052 2.109851 2.788389 3.328358 3.589020 7 C 2.561401 1.403355 2.411857 3.669662 1.086305 8 C 3.655578 2.418827 1.400651 2.568642 3.895451 9 H 3.360801 2.846703 2.165527 1.106073 4.515974 10 C 4.153077 2.777257 2.414615 3.786738 3.417160 11 C 3.758012 2.411852 2.764997 4.174699 2.170739 12 H 4.491678 3.401105 2.166553 2.856835 4.982784 13 H 5.192774 3.852764 3.405301 4.694320 4.309737 14 H 4.663401 3.402333 3.844668 5.225350 2.502106 15 O 2.636225 2.991477 2.570333 1.593348 5.012644 16 O 2.701748 3.252510 3.687761 3.118325 4.318329 17 S 1.965686 2.913770 3.258009 2.739243 4.448566 18 H 1.094325 2.169021 3.435428 3.999698 2.612452 19 H 3.948826 3.446173 2.204378 1.094976 5.475693 6 7 8 9 10 6 H 0.000000 7 C 3.170815 0.000000 8 C 3.743341 2.809817 0.000000 9 H 3.979867 3.838042 3.239343 0.000000 10 C 4.309545 2.429169 1.404038 4.265960 0.000000 11 C 4.143002 1.402751 2.418731 4.435233 1.399157 12 H 4.438374 3.897116 1.087367 3.618908 2.168843 13 H 5.251938 3.407990 2.166670 5.197576 1.086549 14 H 5.068056 2.161600 3.400155 5.398597 2.158911 15 O 2.784802 4.373483 3.792139 2.123605 4.964099 16 O 3.570018 4.205833 5.069726 2.661975 5.800380 17 S 2.464504 4.154314 4.636117 2.832265 5.507730 18 H 1.777787 2.739898 4.513437 4.210907 4.755763 19 H 4.089760 4.566146 2.801524 1.823867 4.162447 11 12 13 14 15 11 C 0.000000 12 H 3.407280 0.000000 13 H 2.161315 2.506056 0.000000 14 H 1.088765 4.301224 2.493547 0.000000 15 O 5.188827 4.089684 5.915417 6.251675 0.000000 16 O 5.406220 5.745470 6.874919 6.258623 2.586954 17 S 5.310112 5.225624 6.558992 6.271372 1.638978 18 H 4.068262 5.433661 5.776396 4.796070 3.607081 19 H 4.840833 2.653116 4.900988 5.883160 2.104736 16 17 18 19 16 O 0.000000 17 S 1.462741 0.000000 18 H 2.986581 2.543497 0.000000 19 H 4.052008 3.582831 5.004616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2419069 0.7011438 0.5923433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1989379236 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000082 -0.000022 -0.000008 Rot= 1.000000 0.000052 0.000008 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.379654036043E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.95D-04 Max=7.16D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.41D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.15D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=8.37D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.73D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022981074 0.006722395 0.013790096 2 6 0.004369746 -0.000269552 0.003215501 3 6 0.005542761 0.000937216 -0.007029215 4 6 0.042340660 -0.009662234 -0.034840650 5 1 -0.000384014 -0.000240012 -0.002298096 6 1 -0.000125824 -0.001723745 0.000325774 7 6 0.003388587 0.001591344 -0.011015510 8 6 0.007035159 -0.000371049 0.010698247 9 1 -0.002234748 0.001569937 -0.000182811 10 6 0.000809143 -0.002023024 0.002878841 11 6 -0.001710163 0.001352888 -0.001455925 12 1 0.000127387 0.000087792 0.002153799 13 1 0.000261712 0.000448288 0.000381335 14 1 0.000190338 -0.000320112 -0.000255114 15 8 -0.051804807 0.022368519 0.031533073 16 8 0.003062248 0.002102018 0.000790374 17 16 -0.037970023 -0.022426516 -0.008301706 18 1 0.001850460 0.000276968 0.002409497 19 1 0.002270304 -0.000421121 -0.002797511 ------------------------------------------------------------------- Cartesian Forces: Max 0.051804807 RMS 0.013600546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004177 at pt 19 Maximum DWI gradient std dev = 0.001375744 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22800 NET REACTION COORDINATE UP TO THIS POINT = 2.73581 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590856 -1.075186 -0.875633 2 6 0 -0.634447 -0.625736 -0.159854 3 6 0 -0.822484 0.777692 0.000064 4 6 0 0.366441 1.571400 0.459554 5 1 0 -1.524952 -2.515453 0.414490 6 1 0 0.513447 -0.733487 -1.925725 7 6 0 -1.694798 -1.460116 0.220629 8 6 0 -2.113314 1.287456 -0.177926 9 1 0 0.643348 1.301610 1.497990 10 6 0 -3.209977 0.413182 -0.080238 11 6 0 -2.990282 -0.920391 0.275328 12 1 0 -2.271150 2.350658 -0.342232 13 1 0 -4.220958 0.783555 -0.226651 14 1 0 -3.830671 -1.557829 0.544535 15 8 0 1.657233 1.272874 -0.355230 16 8 0 2.344846 -0.728964 1.137827 17 16 0 2.247752 -0.264090 -0.246137 18 1 0 0.708593 -2.164232 -0.890043 19 1 0 0.276164 2.658323 0.341053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488527 0.000000 3 C 2.489484 1.424971 0.000000 4 C 2.972794 2.492559 1.501548 0.000000 5 H 2.866257 2.166541 3.392641 4.503528 0.000000 6 H 1.106998 2.108927 2.788734 3.320192 3.578698 7 C 2.564015 1.401892 2.411921 3.673674 1.086354 8 C 3.658060 2.418197 1.399207 2.576080 3.893487 9 H 3.359464 2.845324 2.160309 1.108067 4.521666 10 C 4.158633 2.778317 2.416493 3.797843 3.414816 11 C 3.764733 2.413744 2.767418 4.184561 2.170433 12 H 4.495776 3.401614 2.165646 2.864785 4.980811 13 H 5.199004 3.854040 3.406033 4.704871 4.308475 14 H 4.669017 3.403058 3.847115 5.235937 2.500058 15 O 2.630848 2.982396 2.553514 1.555357 5.007014 16 O 2.692652 3.251280 3.687343 3.108989 4.323205 17 S 1.949217 2.906081 3.251504 2.721462 4.442787 18 H 1.095486 2.168848 3.433861 3.986656 2.610343 19 H 3.939346 3.444585 2.204557 1.097084 5.478811 6 7 8 9 10 6 H 0.000000 7 C 3.164043 0.000000 8 C 3.746850 2.807696 0.000000 9 H 3.985012 3.837409 3.226155 0.000000 10 C 4.310982 2.428073 1.405905 4.257725 0.000000 11 C 4.141942 1.404483 2.418491 4.431191 1.397537 12 H 4.446727 3.894996 1.087339 3.602946 2.168836 13 H 5.253842 3.408167 2.167592 5.186930 1.086598 14 H 5.064887 2.162502 3.401016 5.394656 2.158816 15 O 2.792881 4.363136 3.774741 2.112631 4.950194 16 O 3.569230 4.206490 5.066788 2.673582 5.800366 17 S 2.459506 4.146330 4.629346 2.840335 5.502093 18 H 1.777006 2.739646 4.514911 4.209396 4.759626 19 H 4.086436 4.567355 2.803251 1.820439 4.167892 11 12 13 14 15 11 C 0.000000 12 H 3.405626 0.000000 13 H 2.161013 2.504181 0.000000 14 H 1.088602 4.300550 2.495823 0.000000 15 O 5.177586 4.073571 5.899923 6.240155 0.000000 16 O 5.407784 5.743002 6.874540 6.259075 2.590248 17 S 5.304682 5.221745 6.553026 6.264674 1.650113 18 H 4.072702 5.437205 5.781869 4.799026 3.605501 19 H 4.845738 2.655249 4.905216 5.889264 2.076446 16 17 18 19 16 O 0.000000 17 S 1.463178 0.000000 18 H 2.974824 2.528668 0.000000 19 H 4.048210 3.573856 4.995961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2453819 0.7030694 0.5933334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4427567384 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000099 -0.000012 -0.000007 Rot= 1.000000 0.000054 0.000009 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.436997994888E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.76D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.94D-04 Max=6.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.08D-05 Max=5.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.53D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=8.23D-08 Max=6.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.67D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.44D-09 Max=3.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020044275 0.005123746 0.013038368 2 6 0.004750982 -0.000110337 0.002565124 3 6 0.006165863 0.000918104 -0.006810691 4 6 0.034135015 -0.007309300 -0.030008857 5 1 -0.000322351 -0.000227695 -0.002174859 6 1 0.000150125 -0.001591715 0.000373484 7 6 0.003053536 0.001241948 -0.010606971 8 6 0.006689829 -0.000289567 0.010283386 9 1 -0.001826058 0.001552661 -0.000365277 10 6 0.001498925 -0.001108789 0.003198536 11 6 -0.000840329 0.000762547 -0.001802458 12 1 0.000178379 0.000095089 0.002057623 13 1 0.000288726 0.000440477 0.000446273 14 1 0.000192568 -0.000298325 -0.000310998 15 8 -0.044011441 0.018562702 0.026889736 16 8 0.003200235 0.002182050 0.000335609 17 16 -0.036664942 -0.019883548 -0.006898310 18 1 0.001654396 0.000182418 0.002267257 19 1 0.001662268 -0.000242469 -0.002476975 ------------------------------------------------------------------- Cartesian Forces: Max 0.044011441 RMS 0.011821859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004412 at pt 19 Maximum DWI gradient std dev = 0.001684550 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22797 NET REACTION COORDINATE UP TO THIS POINT = 2.96377 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599640 -1.073178 -0.869658 2 6 0 -0.632148 -0.625752 -0.158795 3 6 0 -0.819509 0.778080 -0.003095 4 6 0 0.380481 1.568632 0.446624 5 1 0 -1.526554 -2.516736 0.402607 6 1 0 0.514888 -0.742145 -1.923653 7 6 0 -1.693417 -1.459606 0.215692 8 6 0 -2.110235 1.287340 -0.173161 9 1 0 0.634178 1.310226 1.495997 10 6 0 -3.209104 0.412854 -0.078634 11 6 0 -2.990476 -0.920146 0.274379 12 1 0 -2.269993 2.351248 -0.330931 13 1 0 -4.219264 0.786018 -0.223934 14 1 0 -3.829574 -1.559434 0.542616 15 8 0 1.643172 1.278753 -0.346628 16 8 0 2.346004 -0.728176 1.137885 17 16 0 2.241386 -0.267392 -0.247238 18 1 0 0.717304 -2.163529 -0.877685 19 1 0 0.283820 2.657345 0.327999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490912 0.000000 3 C 2.488387 1.424813 0.000000 4 C 2.959694 2.491439 1.505721 0.000000 5 H 2.867615 2.165861 3.394159 4.508764 0.000000 6 H 1.108003 2.108071 2.789309 3.312999 3.567652 7 C 2.566208 1.400659 2.412224 3.677582 1.086418 8 C 3.660680 2.417616 1.397942 2.582039 3.891425 9 H 3.358293 2.844280 2.154916 1.110099 4.528786 10 C 4.164198 2.779538 2.418524 3.807472 3.412487 11 C 3.771097 2.415785 2.770210 4.193690 2.169933 12 H 4.500190 3.402160 2.164772 2.870905 4.978760 13 H 5.205325 3.855481 3.406929 4.713787 4.307137 14 H 4.674280 3.404008 3.849969 5.245815 2.497985 15 O 2.625661 2.973130 2.536432 1.519100 5.001424 16 O 2.683103 3.249809 3.686613 3.101040 4.328543 17 S 1.931845 2.897143 3.243716 2.704698 4.436125 18 H 1.096711 2.168544 3.432167 3.974452 2.607451 19 H 3.930766 3.443064 2.204222 1.099414 5.482164 6 7 8 9 10 6 H 0.000000 7 C 3.157239 0.000000 8 C 3.751573 2.805469 0.000000 9 H 3.990045 3.837819 3.212229 0.000000 10 C 4.313494 2.426941 1.407542 4.249183 0.000000 11 C 4.141329 1.405995 2.418287 4.427756 1.396175 12 H 4.456614 3.892794 1.087343 3.585471 2.168630 13 H 5.257045 3.408225 2.168388 5.175795 1.086640 14 H 5.062094 2.163333 3.401850 5.391564 2.158901 15 O 2.800725 4.352889 3.757423 2.101030 4.936212 16 O 3.567379 4.207417 5.063518 2.685828 5.800094 17 S 2.452865 4.137433 4.621610 2.847958 5.495362 18 H 1.776332 2.739080 4.516617 4.208117 4.763708 19 H 4.084098 4.568519 2.803493 1.817058 4.171763 11 12 13 14 15 11 C 0.000000 12 H 3.404044 0.000000 13 H 2.160841 2.502209 0.000000 14 H 1.088451 4.299862 2.498120 0.000000 15 O 5.166381 4.057506 5.884386 6.228724 0.000000 16 O 5.409299 5.740009 6.873869 6.259640 2.593359 17 S 5.298164 5.216974 6.546007 6.256979 1.660813 18 H 4.076872 5.441148 5.787653 4.801696 3.603964 19 H 4.849982 2.655155 4.907571 5.894683 2.050238 16 17 18 19 16 O 0.000000 17 S 1.463500 0.000000 18 H 2.962334 2.513090 0.000000 19 H 4.046018 3.566097 4.988227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2486474 0.7051883 0.5944129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7013014820 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000114 -0.000001 -0.000002 Rot= 1.000000 0.000058 0.000010 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.485241490980E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.79D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.94D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.06D-05 Max=4.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=6.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.87D-07 Max=3.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=8.10D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.63D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.37D-09 Max=4.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016950939 0.003347671 0.012064615 2 6 0.004897889 0.000026071 0.001901559 3 6 0.006285543 0.000713563 -0.006471832 4 6 0.024676190 -0.004305068 -0.024083173 5 1 -0.000246402 -0.000209520 -0.002031248 6 1 0.000343473 -0.001489994 0.000391962 7 6 0.002770916 0.000901899 -0.010184027 8 6 0.006272722 -0.000194227 0.009778768 9 1 -0.001468394 0.001516742 -0.000440657 10 6 0.002145278 -0.000303381 0.003543957 11 6 -0.000002227 0.000290075 -0.002186443 12 1 0.000232164 0.000101249 0.001940342 13 1 0.000312483 0.000428246 0.000513439 14 1 0.000195176 -0.000269245 -0.000366191 15 8 -0.034499947 0.014387859 0.021147106 16 8 0.003287713 0.002244868 0.000003547 17 16 -0.034626089 -0.017209690 -0.005478217 18 1 0.001424807 0.000073114 0.002103121 19 1 0.001047765 -0.000050232 -0.002146627 ------------------------------------------------------------------- Cartesian Forces: Max 0.034626089 RMS 0.009772858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004377 at pt 19 Maximum DWI gradient std dev = 0.002263326 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22787 NET REACTION COORDINATE UP TO THIS POINT = 3.19164 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608784 -1.071777 -0.862791 2 6 0 -0.629235 -0.625707 -0.157873 3 6 0 -0.815850 0.778403 -0.006810 4 6 0 0.392274 1.567103 0.434131 5 1 0 -1.527985 -2.518226 0.388742 6 1 0 0.517786 -0.752448 -1.921027 7 6 0 -1.691836 -1.459170 0.209732 8 6 0 -2.106653 1.287262 -0.167496 9 1 0 0.624986 1.320793 1.493292 10 6 0 -3.207643 0.412888 -0.076400 11 6 0 -2.990230 -0.920088 0.272940 12 1 0 -2.268167 2.352055 -0.317617 13 1 0 -4.216989 0.789015 -0.220009 14 1 0 -3.828174 -1.561229 0.539801 15 8 0 1.630035 1.284232 -0.338560 16 8 0 2.347488 -0.727160 1.137843 17 16 0 2.233923 -0.270931 -0.248304 18 1 0 0.726519 -2.163486 -0.863362 19 1 0 0.289162 2.657490 0.313911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492843 0.000000 3 C 2.487057 1.424489 0.000000 4 C 2.948316 2.490455 1.508656 0.000000 5 H 2.867809 2.165217 3.395785 4.514351 0.000000 6 H 1.109106 2.107234 2.790397 3.307996 3.555022 7 C 2.567729 1.399612 2.412669 3.681331 1.086503 8 C 3.663618 2.417086 1.396757 2.585518 3.889215 9 H 3.357943 2.843990 2.149535 1.112046 4.537993 10 C 4.169863 2.780918 2.420561 3.814742 3.410137 11 C 3.777009 2.417965 2.773275 4.201599 2.169243 12 H 4.505184 3.402746 2.163841 2.873886 4.976590 13 H 5.211891 3.857108 3.407831 4.720025 4.305713 14 H 4.679041 3.405167 3.853148 5.254504 2.495904 15 O 2.620791 2.963919 2.519578 1.486310 4.996072 16 O 2.672899 3.248085 3.685602 3.095434 4.334554 17 S 1.913119 2.886472 3.234275 2.689936 4.428105 18 H 1.098040 2.168075 3.430349 3.963900 2.603150 19 H 3.923546 3.441717 2.203380 1.101830 5.485951 6 7 8 9 10 6 H 0.000000 7 C 3.149924 0.000000 8 C 3.758053 2.803081 0.000000 9 H 3.995922 3.839711 3.197060 0.000000 10 C 4.317346 2.425726 1.408902 4.239960 0.000000 11 C 4.140986 1.407279 2.418074 4.424996 1.395038 12 H 4.468824 3.890462 1.087385 3.565561 2.168217 13 H 5.261907 3.408140 2.168992 5.163614 1.086681 14 H 5.059365 2.164094 3.402617 5.389418 2.159144 15 O 2.808801 4.343006 3.740603 2.089771 4.922508 16 O 3.564426 4.208725 5.059761 2.699532 5.799446 17 S 2.444379 4.127141 4.612493 2.855770 5.487057 18 H 1.775740 2.737888 4.518712 4.207651 4.768086 19 H 4.083490 4.569693 2.801644 1.813967 4.173514 11 12 13 14 15 11 C 0.000000 12 H 3.402506 0.000000 13 H 2.160780 2.500106 0.000000 14 H 1.088314 4.299137 2.500427 0.000000 15 O 5.155560 4.041864 5.869155 6.217733 0.000000 16 O 5.410777 5.736218 6.872766 6.260362 2.596189 17 S 5.290073 5.210919 6.537473 6.247800 1.670735 18 H 4.080618 5.445741 5.793914 4.803833 3.602571 19 H 4.853365 2.651801 4.907308 5.899243 2.027189 16 17 18 19 16 O 0.000000 17 S 1.463709 0.000000 18 H 2.948796 2.496463 0.000000 19 H 4.046162 3.560032 4.981873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2514333 0.7075679 0.5956042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9708718103 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000128 0.000011 0.000010 Rot= 1.000000 0.000063 0.000011 -0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523568123109E-01 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.95D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.09D-05 Max=4.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.55D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=7.98D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.59D-08 Max=1.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=4.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013606327 0.001360276 0.010815487 2 6 0.004798524 0.000101328 0.001193488 3 6 0.005868545 0.000374898 -0.005909486 4 6 0.014681226 -0.000859038 -0.017487959 5 1 -0.000160371 -0.000187222 -0.001863897 6 1 0.000454790 -0.001421267 0.000382341 7 6 0.002521314 0.000548594 -0.009722598 8 6 0.005692448 -0.000058755 0.009143634 9 1 -0.001161617 0.001469736 -0.000420652 10 6 0.002688557 0.000381600 0.003902679 11 6 0.000788665 -0.000073096 -0.002604392 12 1 0.000280749 0.000107396 0.001797964 13 1 0.000327100 0.000409175 0.000586116 14 1 0.000197373 -0.000234386 -0.000421338 15 8 -0.023868652 0.010061123 0.014715626 16 8 0.003303976 0.002280979 -0.000174477 17 16 -0.031650406 -0.014346753 -0.004028651 18 1 0.001161541 -0.000051290 0.001916951 19 1 0.000469912 0.000136702 -0.001820836 ------------------------------------------------------------------- Cartesian Forces: Max 0.031650406 RMS 0.007628518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003722 at pt 33 Maximum DWI gradient std dev = 0.003173714 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22758 NET REACTION COORDINATE UP TO THIS POINT = 3.41922 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618153 -1.071579 -0.854804 2 6 0 -0.625567 -0.625619 -0.157235 3 6 0 -0.811538 0.778535 -0.011154 4 6 0 0.400271 1.567822 0.422761 5 1 0 -1.529051 -2.520024 0.372066 6 1 0 0.522258 -0.765632 -1.917822 7 6 0 -1.689935 -1.458887 0.202222 8 6 0 -2.102465 1.287293 -0.160554 9 1 0 0.615462 1.334365 1.490204 10 6 0 -3.205354 0.413417 -0.073155 11 6 0 -2.989313 -0.920257 0.270692 12 1 0 -2.265378 2.353226 -0.301456 13 1 0 -4.213927 0.792761 -0.214082 14 1 0 -3.826311 -1.563269 0.535551 15 8 0 1.618934 1.288990 -0.331674 16 8 0 2.349436 -0.725804 1.137740 17 16 0 2.225083 -0.274737 -0.249283 18 1 0 0.736107 -2.164687 -0.846220 19 1 0 0.291235 2.659361 0.298173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494096 0.000000 3 C 2.485695 1.423928 0.000000 4 C 2.940422 2.489964 1.509880 0.000000 5 H 2.865953 2.164535 3.397377 4.520546 0.000000 6 H 1.110318 2.106365 2.792640 3.307297 3.539681 7 C 2.567991 1.398722 2.413123 3.684910 1.086620 8 C 3.667155 2.416706 1.395582 2.585081 3.886920 9 H 3.359707 2.845302 2.144610 1.113661 4.550327 10 C 4.175571 2.782438 2.422294 3.818260 3.407828 11 C 3.781990 2.420171 2.776335 4.207486 2.168386 12 H 4.511124 3.403424 2.162771 2.871765 4.974372 13 H 5.218744 3.858932 3.408465 4.721982 4.304262 14 H 4.682745 3.406449 3.856396 5.261221 2.493894 15 O 2.616776 2.955324 2.504095 1.460157 4.991357 16 O 2.662167 3.246174 3.684393 3.093728 4.341445 17 S 1.893102 2.873638 3.222910 2.678918 4.418247 18 H 1.099487 2.167393 3.428571 3.956605 2.596426 19 H 3.918692 3.440788 2.202113 1.104025 5.490440 6 7 8 9 10 6 H 0.000000 7 C 3.141494 0.000000 8 C 3.767182 2.800587 0.000000 9 H 4.004161 3.843957 3.180306 0.000000 10 C 4.322966 2.424428 1.409844 4.229760 0.000000 11 C 4.140607 1.408259 2.417798 4.423226 1.394127 12 H 4.484509 3.888063 1.087478 3.542225 2.167611 13 H 5.269038 3.407897 2.169262 5.149847 1.086730 14 H 5.056215 2.164741 3.403221 5.388598 2.159491 15 O 2.817807 4.334107 3.725332 2.080445 4.909909 16 O 3.560425 4.210597 5.055448 2.715730 5.798257 17 S 2.434053 4.115025 4.601682 2.864594 5.476698 18 H 1.775223 2.735520 4.521482 4.209133 4.772774 19 H 4.085900 4.571018 2.796927 1.811540 4.172323 11 12 13 14 15 11 C 0.000000 12 H 3.401048 0.000000 13 H 2.160814 2.497905 0.000000 14 H 1.088200 4.298375 2.502614 0.000000 15 O 5.145829 4.027578 5.855112 6.207910 0.000000 16 O 5.412192 5.731336 6.871040 6.261296 2.598500 17 S 5.279867 5.203186 6.526993 6.236637 1.679121 18 H 4.083486 5.451351 5.800771 4.804857 3.601670 19 H 4.855555 2.643774 4.903375 5.902639 2.009330 16 17 18 19 16 O 0.000000 17 S 1.463817 0.000000 18 H 2.934164 2.478970 0.000000 19 H 4.049742 3.556460 4.977850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2531606 0.7102514 0.5969007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2366594130 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000138 0.000025 0.000031 Rot= 1.000000 0.000073 0.000012 -0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.552518260313E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.95D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.97D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.12D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.82D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=7.88D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.57D-08 Max=1.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.32D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010031334 -0.000805121 0.009249968 2 6 0.004407897 0.000101971 0.000436726 3 6 0.004965520 -0.000003455 -0.005009984 4 6 0.005896361 0.002449188 -0.011322811 5 1 -0.000074414 -0.000164012 -0.001672606 6 1 0.000481169 -0.001389549 0.000344906 7 6 0.002269062 0.000160619 -0.009193043 8 6 0.004870094 0.000144700 0.008353861 9 1 -0.000900646 0.001422746 -0.000340424 10 6 0.003014941 0.000907477 0.004242731 11 6 0.001471171 -0.000334763 -0.003032196 12 1 0.000310025 0.000112992 0.001626037 13 1 0.000322564 0.000378319 0.000664771 14 1 0.000196935 -0.000197490 -0.000475062 15 8 -0.013788898 0.006123297 0.008664946 16 8 0.003217534 0.002273573 -0.000166088 17 16 -0.027572369 -0.011277773 -0.002554197 18 1 0.000872582 -0.000184967 0.001714396 19 1 0.000009139 0.000282247 -0.001531932 ------------------------------------------------------------------- Cartesian Forces: Max 0.027572369 RMS 0.005739933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002423 at pt 33 Maximum DWI gradient std dev = 0.003917409 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22695 NET REACTION COORDINATE UP TO THIS POINT = 3.64617 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626795 -1.073550 -0.846054 2 6 0 -0.621318 -0.625521 -0.157177 3 6 0 -0.806945 0.778361 -0.015748 4 6 0 0.403255 1.571723 0.413349 5 1 0 -1.529487 -2.522190 0.352594 6 1 0 0.527940 -0.782784 -1.914321 7 6 0 -1.687725 -1.458931 0.192940 8 6 0 -2.097926 1.287577 -0.152303 9 1 0 0.605860 1.351701 1.487132 10 6 0 -3.202184 0.414550 -0.068572 11 6 0 -2.987517 -0.920706 0.267318 12 1 0 -2.261578 2.354894 -0.282509 13 1 0 -4.210146 0.797222 -0.205327 14 1 0 -3.823915 -1.565538 0.529337 15 8 0 1.611210 1.292576 -0.326715 16 8 0 2.351880 -0.724048 1.137687 17 16 0 2.215239 -0.278535 -0.250006 18 1 0 0.745147 -2.167943 -0.826175 19 1 0 0.289469 2.663376 0.280540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494345 0.000000 3 C 2.484873 1.423146 0.000000 4 C 2.938288 2.490608 1.509348 0.000000 5 H 2.860921 2.163791 3.398732 4.527616 0.000000 6 H 1.111535 2.105488 2.797083 3.313200 3.521000 7 C 2.566132 1.397991 2.413462 3.688582 1.086761 8 C 3.671555 2.416679 1.394482 2.580040 3.884890 9 H 3.365418 2.849408 2.140884 1.114662 4.566608 10 C 4.180909 2.783966 2.423286 3.817131 3.405839 11 C 3.784998 2.422030 2.778822 4.210803 2.167458 12 H 4.518241 3.404267 2.161613 2.863373 4.972450 13 H 5.225544 3.860855 3.408529 4.718695 4.302988 14 H 4.684290 3.407574 3.859156 5.265437 2.492152 15 O 2.614830 2.948223 2.491704 1.443874 4.987772 16 O 2.652037 3.244425 3.683182 3.097156 4.349103 17 S 1.873627 2.859208 3.210219 2.673346 4.406823 18 H 1.100954 2.166530 3.427315 3.954543 2.586300 19 H 3.917604 3.440636 2.200726 1.105573 5.495806 6 7 8 9 10 6 H 0.000000 7 C 3.131597 0.000000 8 C 3.779719 2.798350 0.000000 9 H 4.016464 3.851638 3.162644 0.000000 10 C 4.330615 2.423202 1.410167 4.218965 0.000000 11 C 4.139687 1.408786 2.417430 4.423137 1.393490 12 H 4.504358 3.885951 1.087612 3.515711 2.166897 13 H 5.278877 3.407557 2.169039 5.134761 1.086796 14 H 5.052011 2.165141 3.403518 5.389857 2.159813 15 O 2.828619 4.327101 3.713238 2.074672 4.899625 16 O 3.555976 4.213195 5.050890 2.734856 5.796473 17 S 2.423054 4.101544 4.589733 2.874964 5.464591 18 H 1.774797 2.731330 4.525239 4.214106 4.777516 19 H 4.092713 4.572788 2.789235 1.810100 4.167822 11 12 13 14 15 11 C 0.000000 12 H 3.399831 0.000000 13 H 2.160900 2.495840 0.000000 14 H 1.088128 4.297647 2.504304 0.000000 15 O 5.138072 4.016087 5.843654 6.200179 0.000000 16 O 5.413445 5.725455 6.868635 6.262479 2.599969 17 S 5.267701 5.194025 6.514969 6.223755 1.684970 18 H 4.084619 5.458207 5.807976 4.803815 3.602043 19 H 4.856383 2.630594 4.895420 5.904705 1.998712 16 17 18 19 16 O 0.000000 17 S 1.463846 0.000000 18 H 2.919448 2.462317 0.000000 19 H 4.057449 3.555968 4.977359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2529976 0.7131195 0.5981942 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4656499969 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000134 0.000031 0.000054 Rot= 1.000000 0.000087 0.000011 -0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574494368612E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.36D-06 Max=6.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.80D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.83D-08 Max=6.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.56D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.32D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006625119 -0.002868279 0.007487934 2 6 0.003719431 0.000076699 -0.000291001 3 6 0.003864934 -0.000268577 -0.003799421 4 6 0.000542357 0.004704653 -0.007115079 5 1 -0.000008065 -0.000146013 -0.001473413 6 1 0.000433224 -0.001391385 0.000286710 7 6 0.001959088 -0.000243120 -0.008589859 8 6 0.003870833 0.000398712 0.007486091 9 1 -0.000683873 0.001384630 -0.000261848 10 6 0.003003068 0.001220188 0.004503383 11 6 0.001911765 -0.000511887 -0.003398317 12 1 0.000304766 0.000115177 0.001430886 13 1 0.000291285 0.000332546 0.000739486 14 1 0.000188979 -0.000166409 -0.000521459 15 8 -0.006697534 0.003328930 0.004474717 16 8 0.003009471 0.002212020 0.000007931 17 16 -0.022684896 -0.008223081 -0.001157731 18 1 0.000593133 -0.000303580 0.001519514 19 1 -0.000243087 0.000348776 -0.001328522 ------------------------------------------------------------------- Cartesian Forces: Max 0.022684896 RMS 0.004408898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000900 at pt 33 Maximum DWI gradient std dev = 0.003199837 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22666 NET REACTION COORDINATE UP TO THIS POINT = 3.87283 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633503 -1.078277 -0.837511 2 6 0 -0.617104 -0.625403 -0.157945 3 6 0 -0.802615 0.777936 -0.019787 4 6 0 0.402433 1.578449 0.405680 5 1 0 -1.529269 -2.524681 0.331585 6 1 0 0.533849 -0.803962 -1.911094 7 6 0 -1.685466 -1.459467 0.182341 8 6 0 -2.093608 1.288231 -0.143232 9 1 0 0.596940 1.372460 1.484163 10 6 0 -3.198518 0.416206 -0.062694 11 6 0 -2.984973 -0.921452 0.262798 12 1 0 -2.257264 2.356995 -0.262244 13 1 0 -4.206174 0.801957 -0.193603 14 1 0 -3.821201 -1.567960 0.521115 15 8 0 1.606760 1.294941 -0.323580 16 8 0 2.354635 -0.721973 1.137826 17 16 0 2.205523 -0.281825 -0.250279 18 1 0 0.752413 -2.173587 -0.804254 19 1 0 0.285041 2.669066 0.261156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493627 0.000000 3 C 2.485283 1.422273 0.000000 4 C 2.942296 2.492807 1.507973 0.000000 5 H 2.852447 2.163087 3.399819 4.535707 0.000000 6 H 1.112547 2.104782 2.804564 3.325747 3.499563 7 C 2.561839 1.397446 2.413763 3.692984 1.086900 8 C 3.676890 2.417080 1.393666 2.572110 3.883585 9 H 3.376035 2.856900 2.138710 1.115074 4.586601 10 C 4.185475 2.785269 2.423436 3.812745 3.404507 11 C 3.785319 2.423113 2.780371 4.212414 2.166598 12 H 4.526429 3.405246 2.160606 2.850656 4.971254 13 H 5.231861 3.862648 3.408079 4.711829 4.302112 14 H 4.682952 3.408193 3.861045 5.268045 2.490821 15 O 2.616012 2.942911 2.482876 1.436176 4.985322 16 O 2.644089 3.243391 3.682122 3.104686 4.357120 17 S 1.857532 2.844959 3.197673 2.672459 4.395184 18 H 1.102247 2.165679 3.427095 3.957802 2.572833 19 H 3.920596 3.441371 2.199613 1.106397 5.501972 6 7 8 9 10 6 H 0.000000 7 C 3.120500 0.000000 8 C 3.795543 2.796860 0.000000 9 H 4.033430 3.863150 3.145562 0.000000 10 C 4.340041 2.422296 1.409872 4.208645 0.000000 11 C 4.137840 1.408777 2.417042 4.425366 1.393153 12 H 4.527767 3.884584 1.087751 3.487940 2.166204 13 H 5.291179 3.407249 2.168394 5.119597 1.086882 14 H 5.046365 2.165157 3.403493 5.393840 2.159973 15 O 2.841959 4.322207 3.704767 2.072119 4.891925 16 O 3.552168 4.216547 5.046672 2.756100 5.794326 17 S 2.413592 4.088251 4.578107 2.886604 5.452164 18 H 1.774468 2.725177 4.530008 4.223206 4.781923 19 H 4.103962 4.575358 2.779965 1.809480 4.161183 11 12 13 14 15 11 C 0.000000 12 H 3.399036 0.000000 13 H 2.160966 2.494214 0.000000 14 H 1.088108 4.297072 2.505102 0.000000 15 O 5.132275 4.007793 5.835249 6.194552 0.000000 16 O 5.414507 5.719253 6.865805 6.263943 2.600570 17 S 5.254866 5.184591 6.502896 6.210523 1.688218 18 H 4.083441 5.466086 5.815010 4.800139 3.604392 19 H 4.856420 2.614316 4.885070 5.906031 1.994262 16 17 18 19 16 O 0.000000 17 S 1.463831 0.000000 18 H 2.906196 2.448914 0.000000 19 H 4.068282 3.557749 4.980444 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2506310 0.7159075 0.5993138 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6317211148 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000115 0.000020 0.000061 Rot= 1.000000 0.000108 0.000007 -0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.592328400299E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=4.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.01D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.16D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.82D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.57D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=4.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003989884 -0.004385086 0.005855838 2 6 0.002879750 0.000097994 -0.000871096 3 6 0.002945662 -0.000341735 -0.002551551 4 6 -0.001353418 0.005571299 -0.005127265 5 1 0.000024863 -0.000135747 -0.001294818 6 1 0.000352717 -0.001403446 0.000227982 7 6 0.001559407 -0.000579459 -0.007958494 8 6 0.002931496 0.000610004 0.006711225 9 1 -0.000515936 0.001348604 -0.000227089 10 6 0.002695654 0.001328228 0.004641938 11 6 0.002009799 -0.000634783 -0.003623776 12 1 0.000269028 0.000111757 0.001236231 13 1 0.000242723 0.000279620 0.000792166 14 1 0.000168433 -0.000146727 -0.000553525 15 8 -0.003128402 0.001801218 0.002382649 16 8 0.002710987 0.002112545 0.000241192 17 16 -0.017852030 -0.005604117 -0.000022671 18 1 0.000371056 -0.000375508 0.001361715 19 1 -0.000301672 0.000345340 -0.001220648 ------------------------------------------------------------------- Cartesian Forces: Max 0.017852030 RMS 0.003540379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000218 at pt 33 Maximum DWI gradient std dev = 0.002595776 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22720 NET REACTION COORDINATE UP TO THIS POINT = 4.10003 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638090 -1.085460 -0.829733 2 6 0 -0.613437 -0.625196 -0.159556 3 6 0 -0.798734 0.777429 -0.022779 4 6 0 0.400129 1.586773 0.398670 5 1 0 -1.528713 -2.527414 0.310018 6 1 0 0.539328 -0.828610 -1.908416 7 6 0 -1.683483 -1.460490 0.170947 8 6 0 -2.089833 1.289220 -0.133707 9 1 0 0.589106 1.395842 1.480992 10 6 0 -3.194828 0.418192 -0.055750 11 6 0 -2.982109 -0.922484 0.257334 12 1 0 -2.253005 2.359324 -0.241939 13 1 0 -4.202493 0.806596 -0.179338 14 1 0 -3.818547 -1.570540 0.511151 15 8 0 1.604277 1.296454 -0.321538 16 8 0 2.357478 -0.719680 1.138232 17 16 0 2.196755 -0.284368 -0.250058 18 1 0 0.757631 -2.181164 -0.781169 19 1 0 0.279809 2.675523 0.239949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492414 0.000000 3 C 2.487165 1.421408 0.000000 4 C 2.950665 2.496345 1.506629 0.000000 5 H 2.841355 2.162559 3.400825 4.544758 0.000000 6 H 1.113232 2.104461 2.815208 3.343067 3.476231 7 C 2.555720 1.397121 2.414248 3.698528 1.087024 8 C 3.683085 2.417727 1.393259 2.563566 3.883097 9 H 3.390975 2.867421 2.137724 1.115163 4.609586 10 C 4.189425 2.786219 2.423098 3.807335 3.403868 11 C 3.783400 2.423383 2.781239 4.213772 2.165857 12 H 4.535468 3.406220 2.159937 2.836606 4.970862 13 H 5.237760 3.864161 3.407482 4.703924 4.301650 14 H 4.679197 3.408262 3.862293 5.270531 2.489860 15 O 2.620170 2.938917 2.476511 1.432815 4.983619 16 O 2.638745 3.243381 3.681163 3.114145 4.365355 17 S 1.845862 2.832231 3.186224 2.673926 4.384524 18 H 1.103275 2.165010 3.427929 3.964490 2.556941 19 H 3.926522 3.442708 2.198873 1.106818 5.508740 6 7 8 9 10 6 H 0.000000 7 C 3.108683 0.000000 8 C 3.814090 2.796219 0.000000 9 H 4.054473 3.878082 3.129750 0.000000 10 C 4.350955 2.421777 1.409178 4.199469 0.000000 11 C 4.135191 1.408312 2.416755 4.430074 1.393083 12 H 4.553811 3.884046 1.087870 3.460403 2.165570 13 H 5.305514 3.407021 2.167566 5.105226 1.086978 14 H 5.039428 2.164798 3.403310 5.400687 2.159966 15 O 2.858006 4.318871 3.698889 2.071127 4.886042 16 O 3.549592 4.220641 5.043024 2.778500 5.792103 17 S 2.406952 4.076365 4.567773 2.898996 5.440635 18 H 1.774189 2.717523 4.535507 4.235652 4.785898 19 H 4.118467 4.578851 2.770677 1.809264 4.154044 11 12 13 14 15 11 C 0.000000 12 H 3.398695 0.000000 13 H 2.160958 2.493068 0.000000 14 H 1.088131 4.296731 2.504988 0.000000 15 O 5.127740 4.001832 5.829131 6.190319 0.000000 16 O 5.415561 5.713292 6.862852 6.265819 2.600585 17 S 5.242639 5.175861 6.491963 6.198188 1.689715 18 H 4.080248 5.474553 5.821662 4.794201 3.608587 19 H 4.856548 2.597565 4.874394 5.907547 1.992816 16 17 18 19 16 O 0.000000 17 S 1.463790 0.000000 18 H 2.894745 2.439465 0.000000 19 H 4.080567 3.560301 4.985820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2465421 0.7184426 0.6001726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7372282987 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000091 -0.000005 0.000048 Rot= 1.000000 0.000132 0.000002 -0.000010 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.607689127678E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=4.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.04D-04 Max=6.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=5.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.84D-08 Max=5.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.37D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002306984 -0.005167106 0.004604482 2 6 0.002094592 0.000157548 -0.001266678 3 6 0.002301241 -0.000304486 -0.001524768 4 6 -0.001576047 0.005538322 -0.004368171 5 1 0.000028999 -0.000126706 -0.001150986 6 1 0.000282454 -0.001395881 0.000188757 7 6 0.001101599 -0.000774995 -0.007358567 8 6 0.002194569 0.000704691 0.006117962 9 1 -0.000393133 0.001299683 -0.000228525 10 6 0.002263131 0.001304495 0.004668647 11 6 0.001809769 -0.000720080 -0.003695306 12 1 0.000223135 0.000102480 0.001066407 13 1 0.000194561 0.000232319 0.000813939 14 1 0.000135646 -0.000135320 -0.000569176 15 8 -0.001580230 0.001015163 0.001419958 16 8 0.002374977 0.002000098 0.000444865 17 16 -0.013716931 -0.003642265 0.000757174 18 1 0.000223115 -0.000391885 0.001244949 19 1 -0.000268430 0.000303926 -0.001164963 ------------------------------------------------------------------- Cartesian Forces: Max 0.013716931 RMS 0.002938639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 24 Maximum DWI gradient std dev = 0.003131230 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22760 NET REACTION COORDINATE UP TO THIS POINT = 4.32763 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641107 -1.094293 -0.822688 2 6 0 -0.610492 -0.624865 -0.161886 3 6 0 -0.795270 0.776933 -0.024689 4 6 0 0.397659 1.595703 0.391579 5 1 0 -1.528204 -2.530260 0.288235 6 1 0 0.544353 -0.855852 -1.906140 7 6 0 -1.682018 -1.461844 0.159055 8 6 0 -2.086639 1.290393 -0.123821 9 1 0 0.582369 1.421007 1.477321 10 6 0 -3.191408 0.420339 -0.047957 11 6 0 -2.979378 -0.923768 0.251168 12 1 0 -2.249088 2.361672 -0.222067 13 1 0 -4.199292 0.811038 -0.163126 14 1 0 -3.816309 -1.573288 0.499776 15 8 0 1.602826 1.297408 -0.320144 16 8 0 2.360259 -0.717237 1.138909 17 16 0 2.189207 -0.286202 -0.249423 18 1 0 0.761274 -2.189838 -0.757153 19 1 0 0.274822 2.682021 0.216958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491148 0.000000 3 C 2.490275 1.420565 0.000000 4 C 2.961383 2.500722 1.505570 0.000000 5 H 2.828792 2.162252 3.401858 4.554469 0.000000 6 H 1.113591 2.104624 2.828504 3.363206 3.451727 7 C 2.548691 1.397035 2.414996 3.705093 1.087133 8 C 3.689951 2.418402 1.393234 2.555501 3.883173 9 H 3.408845 2.880192 2.137464 1.115110 4.634754 10 C 4.193148 2.786855 2.422639 3.802114 3.403720 11 C 3.780232 2.423134 2.781872 4.215664 2.165201 12 H 4.545071 3.407054 2.159616 2.822860 4.971024 13 H 5.243546 3.865398 3.407007 4.696312 4.301477 14 H 4.674067 3.408015 3.863325 5.273682 2.489170 15 O 2.626345 2.935805 2.471649 1.431069 4.982420 16 O 2.635435 3.244373 3.680199 3.124098 4.373881 17 S 1.838004 2.821466 3.176140 2.676209 4.375388 18 H 1.104063 2.164539 3.429442 3.972672 2.539770 19 H 3.933901 3.444241 2.198374 1.107099 5.515782 6 7 8 9 10 6 H 0.000000 7 C 3.096609 0.000000 8 C 3.834729 2.796166 0.000000 9 H 4.078399 3.895651 3.115175 0.000000 10 C 4.363189 2.421513 1.408284 4.191563 0.000000 11 C 4.132224 1.407534 2.416632 4.437055 1.393218 12 H 4.581689 3.884082 1.087971 3.433645 2.164960 13 H 5.321540 3.406825 2.166710 5.091896 1.087078 14 H 5.031751 2.164187 3.403131 5.410153 2.159876 15 O 2.876156 4.316631 3.694691 2.070625 4.881395 16 O 3.548105 4.225465 5.039837 2.801339 5.789969 17 S 2.403073 4.066371 4.558979 2.911724 5.430545 18 H 1.773907 2.709076 4.541336 4.250069 4.789539 19 H 4.134820 4.583033 2.762110 1.809214 4.147304 11 12 13 14 15 11 C 0.000000 12 H 3.398733 0.000000 13 H 2.160875 2.492235 0.000000 14 H 1.088180 4.296644 2.504221 0.000000 15 O 5.124120 3.997439 5.824584 6.187098 0.000000 16 O 5.416868 5.707715 6.859929 6.268277 2.600257 17 S 5.231764 5.168216 6.482616 6.187416 1.690167 18 H 4.075797 5.483142 5.827979 4.786885 3.613872 19 H 4.857231 2.581760 4.864436 5.909736 1.992292 16 17 18 19 16 O 0.000000 17 S 1.463733 0.000000 18 H 2.884503 2.433231 0.000000 19 H 4.093164 3.562686 4.992048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2414741 0.7206540 0.6007613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7956644970 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000070 -0.000030 0.000028 Rot= 1.000000 0.000155 -0.000001 -0.000007 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.621336133535E-01 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=5.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.05D-04 Max=6.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.14D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.89D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.59D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=3.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001380677 -0.005324666 0.003776883 2 6 0.001473854 0.000206867 -0.001501366 3 6 0.001846673 -0.000259941 -0.000799059 4 6 -0.001332478 0.005119552 -0.004069302 5 1 0.000015617 -0.000114152 -0.001039951 6 1 0.000238188 -0.001352757 0.000174040 7 6 0.000646190 -0.000824877 -0.006827923 8 6 0.001650520 0.000685106 0.005688179 9 1 -0.000304214 0.001231597 -0.000245724 10 6 0.001823701 0.001215271 0.004612189 11 6 0.001437378 -0.000765203 -0.003648282 12 1 0.000181278 0.000089017 0.000933951 13 1 0.000155138 0.000196536 0.000808712 14 1 0.000096636 -0.000126686 -0.000570008 15 8 -0.000842792 0.000559480 0.000861660 16 8 0.002043210 0.001889294 0.000597701 17 16 -0.010431283 -0.002305795 0.001214058 18 1 0.000137617 -0.000365183 0.001154988 19 1 -0.000215908 0.000246541 -0.001120747 ------------------------------------------------------------------- Cartesian Forces: Max 0.010431283 RMS 0.002505916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 74 Maximum DWI gradient std dev = 0.003980310 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22778 NET REACTION COORDINATE UP TO THIS POINT = 4.55541 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643211 -1.103945 -0.816083 2 6 0 -0.608225 -0.624433 -0.164775 3 6 0 -0.792169 0.776438 -0.025717 4 6 0 0.395445 1.604666 0.384115 5 1 0 -1.528047 -2.533079 0.266258 6 1 0 0.549198 -0.884659 -1.903922 7 6 0 -1.681199 -1.463334 0.146795 8 6 0 -2.083969 1.291584 -0.113557 9 1 0 0.576604 1.447172 1.472963 10 6 0 -3.188403 0.422538 -0.039490 11 6 0 -2.977105 -0.925247 0.244502 12 1 0 -2.245579 2.363889 -0.202552 13 1 0 -4.196586 0.815329 -0.145506 14 1 0 -3.814721 -1.576178 0.487302 15 8 0 1.602001 1.297951 -0.319275 16 8 0 2.362896 -0.714677 1.139837 17 16 0 2.182871 -0.287481 -0.248483 18 1 0 0.763968 -2.198807 -0.732348 19 1 0 0.270377 2.688110 0.192474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490043 0.000000 3 C 2.494161 1.419722 0.000000 4 C 2.972951 2.505497 1.504777 0.000000 5 H 2.815715 2.162127 3.402891 4.564498 0.000000 6 H 1.113696 2.105226 2.843618 3.384596 3.426649 7 C 2.541492 1.397177 2.415929 3.712330 1.087236 8 C 3.697244 2.419001 1.393498 2.548174 3.883472 9 H 3.428173 2.894401 2.137632 1.114995 4.661340 10 C 4.196965 2.787322 2.422265 3.797477 3.403812 11 C 3.776701 2.422724 2.782570 4.218299 2.164571 12 H 4.554932 3.407701 2.159554 2.809912 4.971412 13 H 5.249470 3.866474 3.406746 4.689382 4.301452 14 H 4.668509 3.407732 3.864429 5.277681 2.488653 15 O 2.633477 2.933347 2.467833 1.429898 4.981650 16 O 2.633338 3.246185 3.679181 3.133900 4.382826 17 S 1.832849 2.812607 3.167398 2.678673 4.367904 18 H 1.104679 2.164187 3.431176 3.981043 2.522357 19 H 3.941558 3.445651 2.197977 1.107348 5.522733 6 7 8 9 10 6 H 0.000000 7 C 3.084636 0.000000 8 C 3.856813 2.796351 0.000000 9 H 4.103845 3.915028 3.101596 0.000000 10 C 4.376589 2.421339 1.407303 4.184814 0.000000 11 C 4.129430 1.406576 2.416659 4.445935 1.393493 12 H 4.610694 3.884354 1.088061 3.407703 2.164336 13 H 5.338956 3.406599 2.165870 5.079569 1.087179 14 H 5.023937 2.163468 3.403028 5.421800 2.159781 15 O 2.895390 4.315242 3.691711 2.070223 4.877765 16 O 3.547233 4.230996 5.036932 2.824075 5.788004 17 S 2.401247 4.058314 4.551655 2.924464 5.422028 18 H 1.773611 2.700491 4.547139 4.265169 4.792988 19 H 4.151782 4.587507 2.754429 1.809241 4.141229 11 12 13 14 15 11 C 0.000000 12 H 3.399030 0.000000 13 H 2.160751 2.491531 0.000000 14 H 1.088239 4.296771 2.503113 0.000000 15 O 5.121393 3.994210 5.821231 6.184825 0.000000 16 O 5.418632 5.702422 6.857101 6.271438 2.599738 17 S 5.222560 5.161689 6.474895 6.178448 1.689974 18 H 4.070850 5.491471 5.834080 4.779080 3.619425 19 H 4.858518 2.567333 4.855440 5.912622 1.991897 16 17 18 19 16 O 0.000000 17 S 1.463673 0.000000 18 H 2.874768 2.429111 0.000000 19 H 4.105495 3.564578 4.998088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2360777 0.7225211 0.6011027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8202111480 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000055 -0.000048 0.000009 Rot= 1.000000 0.000172 -0.000004 -0.000004 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.633662280057E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=5.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.07D-04 Max=6.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.12D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.95D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.61D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.43D-09 Max=3.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000930761 -0.005080547 0.003279110 2 6 0.001021358 0.000223241 -0.001610320 3 6 0.001502266 -0.000245446 -0.000335599 4 6 -0.001045708 0.004578950 -0.003914270 5 1 -0.000006074 -0.000098544 -0.000954066 6 1 0.000215519 -0.001275675 0.000177437 7 6 0.000237907 -0.000774965 -0.006373543 8 6 0.001246977 0.000593056 0.005369178 9 1 -0.000238497 0.001147345 -0.000266627 10 6 0.001419857 0.001101622 0.004498349 11 6 0.001011652 -0.000767855 -0.003528393 12 1 0.000147521 0.000073488 0.000838279 13 1 0.000124197 0.000170907 0.000785863 14 1 0.000058281 -0.000117770 -0.000559327 15 8 -0.000410994 0.000262225 0.000431120 16 8 0.001743455 0.001788025 0.000710619 17 16 -0.007881418 -0.001450111 0.001446413 18 1 0.000093318 -0.000314633 0.001076609 19 1 -0.000170377 0.000186686 -0.001070834 ------------------------------------------------------------------- Cartesian Forces: Max 0.007881418 RMS 0.002185341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 72 Maximum DWI gradient std dev = 0.004883214 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22788 NET REACTION COORDINATE UP TO THIS POINT = 4.78328 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644894 -1.113788 -0.809617 2 6 0 -0.606526 -0.623956 -0.168062 3 6 0 -0.789401 0.775893 -0.026110 4 6 0 0.393556 1.613361 0.376189 5 1 0 -1.528443 -2.535771 0.243999 6 1 0 0.554128 -0.914080 -1.901430 7 6 0 -1.681064 -1.464811 0.134203 8 6 0 -2.081755 1.292669 -0.102874 9 1 0 0.571679 1.473697 1.467818 10 6 0 -3.185881 0.424726 -0.030478 11 6 0 -2.975462 -0.926847 0.237478 12 1 0 -2.242451 2.365894 -0.183089 13 1 0 -4.194346 0.819540 -0.126862 14 1 0 -3.813881 -1.579156 0.473988 15 8 0 1.601638 1.298168 -0.318936 16 8 0 2.365365 -0.712011 1.141004 17 16 0 2.177643 -0.288364 -0.247327 18 1 0 0.766193 -2.207488 -0.706957 19 1 0 0.266451 2.693542 0.166884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489154 0.000000 3 C 2.498395 1.418862 0.000000 4 C 2.984401 2.510371 1.504188 0.000000 5 H 2.802773 2.162120 3.403860 4.574588 0.000000 6 H 1.113633 2.106147 2.859703 3.406066 3.401449 7 C 2.534579 1.397509 2.416923 3.719912 1.087338 8 C 3.704745 2.419504 1.393962 2.541556 3.883739 9 H 3.447775 2.909368 2.138057 1.114849 4.688719 10 C 4.201061 2.787783 2.422076 3.793494 3.403966 11 C 3.773371 2.422408 2.783463 4.221632 2.163918 12 H 4.564809 3.408178 2.159653 2.797790 4.971774 13 H 5.255679 3.867535 3.406715 4.683167 4.301476 14 H 4.663141 3.407603 3.865726 5.282448 2.488219 15 O 2.640769 2.931435 2.464870 1.428988 4.981305 16 O 2.631799 3.248622 3.678119 3.143299 4.392319 17 S 1.829430 2.805441 3.159893 2.681100 4.362031 18 H 1.105185 2.163872 3.432782 3.988854 2.505483 19 H 3.948738 3.446748 2.197600 1.107589 5.529314 6 7 8 9 10 6 H 0.000000 7 C 3.072977 0.000000 8 C 3.879745 2.796508 0.000000 9 H 4.129603 3.935506 3.088779 0.000000 10 C 4.390960 2.421146 1.406293 4.179053 0.000000 11 C 4.127117 1.405538 2.416776 4.456294 1.393854 12 H 4.640235 3.884602 1.088149 3.382430 2.163673 13 H 5.357475 3.406319 2.165056 5.068128 1.087277 14 H 5.016417 2.162739 3.403000 5.435140 2.159726 15 O 2.914722 4.314571 3.689728 2.069811 4.875084 16 O 3.546521 4.237209 5.034168 2.846303 5.786265 17 S 2.400703 4.052062 4.545657 2.936955 5.415062 18 H 1.773314 2.692246 4.552673 4.280025 4.796360 19 H 4.168407 4.591926 2.747596 1.809313 4.135828 11 12 13 14 15 11 C 0.000000 12 H 3.399460 0.000000 13 H 2.160623 2.490836 0.000000 14 H 1.088297 4.297041 2.501903 0.000000 15 O 5.119583 3.991931 5.818884 6.183492 0.000000 16 O 5.420972 5.697253 6.854411 6.275343 2.599139 17 S 5.215092 5.156204 6.468710 6.171288 1.689377 18 H 4.065954 5.499291 5.840066 4.771427 3.624659 19 H 4.860268 2.554295 4.847358 5.916027 1.991434 16 17 18 19 16 O 0.000000 17 S 1.463618 0.000000 18 H 2.865093 2.426208 0.000000 19 H 4.117297 3.565948 5.003343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2308002 0.7240471 0.6012273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8208765799 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000042 -0.000057 -0.000004 Rot= 1.000000 0.000179 -0.000005 -0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644901730044E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=5.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.08D-04 Max=6.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.10D-05 Max=4.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.27D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=8.00D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.47D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000735969 -0.004633071 0.002985569 2 6 0.000697058 0.000210113 -0.001627878 3 6 0.001224412 -0.000255275 -0.000060355 4 6 -0.000808133 0.004022040 -0.003800315 5 1 -0.000030045 -0.000081936 -0.000886028 6 1 0.000204777 -0.001175641 0.000189608 7 6 -0.000103419 -0.000677702 -0.005983128 8 6 0.000941010 0.000470860 0.005114791 9 1 -0.000188430 0.001053421 -0.000285695 10 6 0.001063381 0.000985116 0.004347512 11 6 0.000608489 -0.000733741 -0.003372405 12 1 0.000121251 0.000057622 0.000771239 13 1 0.000099550 0.000151797 0.000753986 14 1 0.000024827 -0.000107696 -0.000541003 15 8 -0.000121381 0.000060153 0.000054100 16 8 0.001491233 0.001701439 0.000799470 17 16 -0.005896204 -0.000922416 0.001552322 18 1 0.000071561 -0.000256258 0.001000907 19 1 -0.000135905 0.000131174 -0.001012697 ------------------------------------------------------------------- Cartesian Forces: Max 0.005983128 RMS 0.001940782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 72 Maximum DWI gradient std dev = 0.005710281 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22792 NET REACTION COORDINATE UP TO THIS POINT = 5.01120 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646446 -1.123415 -0.803088 2 6 0 -0.605295 -0.623485 -0.171609 3 6 0 -0.786950 0.775262 -0.026074 4 6 0 0.391964 1.621618 0.367791 5 1 0 -1.529501 -2.538283 0.221366 6 1 0 0.559295 -0.943346 -1.898441 7 6 0 -1.681593 -1.466189 0.121292 8 6 0 -2.079939 1.293577 -0.091756 9 1 0 0.567486 1.500075 1.461846 10 6 0 -3.183865 0.426870 -0.021020 11 6 0 -2.974501 -0.928496 0.230189 12 1 0 -2.239658 2.367648 -0.163373 13 1 0 -4.192538 0.823713 -0.107444 14 1 0 -3.813790 -1.582157 0.460033 15 8 0 1.601647 1.298125 -0.319164 16 8 0 2.367679 -0.709235 1.142408 17 16 0 2.173414 -0.288981 -0.246006 18 1 0 0.768229 -2.215533 -0.681252 19 1 0 0.262949 2.698190 0.140574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.502668 1.417981 0.000000 4 C 2.995150 2.515147 1.503758 0.000000 5 H 2.790358 2.162184 3.404730 4.584566 0.000000 6 H 1.113471 2.107257 2.876064 3.426784 3.376459 7 C 2.528189 1.397984 2.417892 3.727593 1.087443 8 C 3.712279 2.419933 1.394556 2.535567 3.883835 9 H 3.466823 2.924567 2.138634 1.114691 4.716405 10 C 4.205507 2.788359 2.422107 3.790139 3.404086 11 C 3.770532 2.422315 2.784572 4.225530 2.163219 12 H 4.574533 3.408531 2.159839 2.786419 4.971972 13 H 5.262223 3.868697 3.406905 4.677624 4.301500 14 H 4.658286 3.407707 3.867233 5.287822 2.487793 15 O 2.647725 2.930008 2.462658 1.428246 4.981393 16 O 2.630427 3.251549 3.677060 3.152199 4.402471 17 S 1.827089 2.799759 3.153528 2.683412 4.357680 18 H 1.105621 2.163544 3.434049 3.995722 2.489668 19 H 3.955026 3.447437 2.197205 1.107826 5.535345 6 7 8 9 10 6 H 0.000000 7 C 3.061742 0.000000 8 C 3.903011 2.796493 0.000000 9 H 4.154744 3.956534 3.076553 0.000000 10 C 4.406069 2.420897 1.405289 4.174122 0.000000 11 C 4.125409 1.404487 2.416919 4.467729 1.394258 12 H 4.669826 3.884685 1.088241 3.357689 2.162964 13 H 5.376810 3.405997 2.164277 5.057466 1.087371 14 H 5.009427 2.162050 3.403022 5.449712 2.159724 15 O 2.933395 4.314521 3.688606 2.069364 4.873305 16 O 3.545677 4.244086 5.031474 2.867715 5.784803 17 S 2.400857 4.047444 4.540848 2.948980 5.409575 18 H 1.773038 2.684627 4.557787 4.294055 4.799713 19 H 4.184039 4.596048 2.741539 1.809415 4.131045 11 12 13 14 15 11 C 0.000000 12 H 3.399919 0.000000 13 H 2.160520 2.490102 0.000000 14 H 1.088351 4.297382 2.500738 0.000000 15 O 5.118667 3.990460 5.817429 6.183052 0.000000 16 O 5.423939 5.692085 6.851899 6.279984 2.598555 17 S 5.209297 5.151671 6.463949 6.165826 1.688542 18 H 4.061430 5.506463 5.845980 4.764304 3.629254 19 H 4.862300 2.542574 4.840097 5.919732 1.990893 16 17 18 19 16 O 0.000000 17 S 1.463573 0.000000 18 H 2.855331 2.423961 0.000000 19 H 4.128451 3.566863 5.007532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2259019 0.7252448 0.6011644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8044530518 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000032 -0.000060 -0.000011 Rot= 1.000000 0.000179 -0.000006 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.655216610083E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=5.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.09D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.07D-05 Max=4.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=8.06D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.64D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.49D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000658565 -0.004114078 0.002796822 2 6 0.000460241 0.000179278 -0.001585754 3 6 0.000991737 -0.000274912 0.000093807 4 6 -0.000623705 0.003490126 -0.003693198 5 1 -0.000052671 -0.000066032 -0.000830286 6 1 0.000198573 -0.001064895 0.000202958 7 6 -0.000374402 -0.000568970 -0.005639645 8 6 0.000705330 0.000347653 0.004894298 9 1 -0.000149104 0.000956253 -0.000300398 10 6 0.000759460 0.000875241 0.004175382 11 6 0.000263716 -0.000673772 -0.003204043 12 1 0.000100914 0.000042624 0.000723200 13 1 0.000079783 0.000136228 0.000718713 14 1 -0.000002260 -0.000096599 -0.000518591 15 8 0.000079085 -0.000078951 -0.000284340 16 8 0.001291723 0.001632893 0.000875621 17 16 -0.004336713 -0.000604896 0.001599376 18 1 0.000060218 -0.000200061 0.000924996 19 1 -0.000110492 0.000082871 -0.000948918 ------------------------------------------------------------------- Cartesian Forces: Max 0.005639645 RMS 0.001750505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 72 Maximum DWI gradient std dev = 0.006393007 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22793 NET REACTION COORDINATE UP TO THIS POINT = 5.23914 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648005 -1.132588 -0.796409 2 6 0 -0.604456 -0.623056 -0.175305 3 6 0 -0.784811 0.774528 -0.025760 4 6 0 0.390633 1.629334 0.358956 5 1 0 -1.531254 -2.540591 0.198305 6 1 0 0.564744 -0.971891 -1.894857 7 6 0 -1.682738 -1.467426 0.108085 8 6 0 -2.078471 1.294282 -0.080215 9 1 0 0.563950 1.525917 1.455060 10 6 0 -3.182346 0.428951 -0.011200 11 6 0 -2.974205 -0.930128 0.222697 12 1 0 -2.237152 2.369144 -0.143203 13 1 0 -4.191126 0.827851 -0.087420 14 1 0 -3.814398 -1.585117 0.445584 15 8 0 1.601956 1.297865 -0.319987 16 8 0 2.369873 -0.706332 1.144059 17 16 0 2.170084 -0.289429 -0.244542 18 1 0 0.770190 -2.222765 -0.655537 19 1 0 0.259782 2.701999 0.113892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487969 0.000000 3 C 2.506781 1.417086 0.000000 4 C 3.004883 2.519702 1.503452 0.000000 5 H 2.778687 2.162286 3.405495 4.594315 0.000000 6 H 1.113258 2.108453 2.892196 3.446209 3.351919 7 C 2.522417 1.398557 2.418790 3.735201 1.087552 8 C 3.719719 2.420320 1.395230 2.530139 3.883719 9 H 3.484800 2.939617 2.139292 1.114530 4.744028 10 C 4.210290 2.789115 2.422356 3.787362 3.404141 11 C 3.768285 2.422480 2.785862 4.229840 2.162474 12 H 4.583987 3.408811 2.160067 2.775741 4.971963 13 H 5.269077 3.870020 3.407290 4.672701 4.301507 14 H 4.654070 3.408048 3.868913 5.293627 2.487332 15 O 2.654073 2.929015 2.461120 1.427635 4.981905 16 O 2.629057 3.254887 3.676065 3.160556 4.413361 17 S 1.825432 2.795384 3.148217 2.685574 4.354739 18 H 1.106010 2.163178 3.434881 4.001490 2.475218 19 H 3.960231 3.447685 2.196776 1.108056 5.540730 6 7 8 9 10 6 H 0.000000 7 C 3.050984 0.000000 8 C 3.926201 2.796265 0.000000 9 H 4.178635 3.977694 3.064819 0.000000 10 C 4.421674 2.420599 1.404315 4.169890 0.000000 11 C 4.124311 1.403465 2.417043 4.479890 1.394677 12 H 4.699088 3.884558 1.088336 3.333414 2.162213 13 H 5.396684 3.405662 2.163543 5.047503 1.087460 14 H 5.003059 2.161419 3.403065 5.465117 2.159771 15 O 2.950901 4.315008 3.688231 2.068878 4.872362 16 O 3.544577 4.251607 5.028824 2.888081 5.783651 17 S 2.401336 4.044287 4.537110 2.960370 5.405462 18 H 1.772797 2.677780 4.562399 4.306944 4.803051 19 H 4.198279 4.599731 2.736196 1.809536 4.126820 11 12 13 14 15 11 C 0.000000 12 H 3.400342 0.000000 13 H 2.160454 2.489319 0.000000 14 H 1.088400 4.297739 2.499687 0.000000 15 O 5.118565 3.989693 5.816769 6.183412 0.000000 16 O 5.427537 5.686851 6.849596 6.285327 2.598063 17 S 5.205047 5.148010 6.460495 6.161908 1.687591 18 H 4.057425 5.512914 5.851809 4.757889 3.633079 19 H 4.864448 2.532108 4.833584 5.923540 1.990296 16 17 18 19 16 O 0.000000 17 S 1.463536 0.000000 18 H 2.845540 2.422067 0.000000 19 H 4.138895 3.567404 5.010572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2215078 0.7261325 0.6009416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7753750466 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000023 -0.000060 -0.000016 Rot= 1.000000 0.000172 -0.000007 0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.664734512648E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=5.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.10D-04 Max=6.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.04D-05 Max=4.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.79D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=8.10D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.66D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000625192 -0.003597628 0.002651308 2 6 0.000282270 0.000141451 -0.001510579 3 6 0.000794164 -0.000294164 0.000176011 4 6 -0.000481441 0.003001137 -0.003579082 5 1 -0.000072000 -0.000051549 -0.000782851 6 1 0.000193036 -0.000953023 0.000213036 7 6 -0.000579829 -0.000466788 -0.005328965 8 6 0.000523462 0.000238816 0.004689844 9 1 -0.000117343 0.000860907 -0.000309738 10 6 0.000510556 0.000774971 0.003993206 11 6 -0.000012221 -0.000599323 -0.003036406 12 1 0.000085222 0.000029142 0.000686311 13 1 0.000064224 0.000122411 0.000683033 14 1 -0.000023118 -0.000084922 -0.000494740 15 8 0.000212865 -0.000177947 -0.000585671 16 8 0.001142038 0.001583962 0.000944553 17 16 -0.003108277 -0.000419147 0.001624246 18 1 0.000052812 -0.000150897 0.000849302 19 1 -0.000091611 0.000042591 -0.000882818 ------------------------------------------------------------------- Cartesian Forces: Max 0.005328965 RMS 0.001600558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 72 Maximum DWI gradient std dev = 0.006904632 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22795 NET REACTION COORDINATE UP TO THIS POINT = 5.46708 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649619 -1.141188 -0.789573 2 6 0 -0.603956 -0.622692 -0.179076 3 6 0 -0.782975 0.773690 -0.025265 4 6 0 0.389525 1.636451 0.349744 5 1 0 -1.533682 -2.542690 0.174811 6 1 0 0.570455 -0.999333 -1.890679 7 6 0 -1.684427 -1.468513 0.094617 8 6 0 -2.077302 1.294787 -0.068291 9 1 0 0.561020 1.550945 1.447517 10 6 0 -3.181283 0.430956 -0.001089 11 6 0 -2.974513 -0.931696 0.215045 12 1 0 -2.234888 2.370389 -0.122489 13 1 0 -4.190060 0.831935 -0.066914 14 1 0 -3.815629 -1.587978 0.430744 15 8 0 1.602496 1.297418 -0.321424 16 8 0 2.371990 -0.703276 1.145966 17 16 0 2.167555 -0.289774 -0.242943 18 1 0 0.772098 -2.229124 -0.630098 19 1 0 0.256883 2.704966 0.087136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487613 0.000000 3 C 2.510627 1.416188 0.000000 4 C 3.013464 2.523962 1.503245 0.000000 5 H 2.767860 2.162411 3.406167 4.603754 0.000000 6 H 1.113025 2.109665 2.907775 3.464042 3.328002 7 C 2.517281 1.399193 2.419600 3.742616 1.087663 8 C 3.726972 2.420692 1.395950 2.525218 3.883408 9 H 3.501428 2.954263 2.139985 1.114373 4.771311 10 C 4.215348 2.790067 2.422794 3.785099 3.404130 11 C 3.766626 2.422882 2.787279 4.234415 2.161692 12 H 4.593098 3.409058 2.160312 2.765721 4.971763 13 H 5.276167 3.871520 3.407837 4.668345 4.301496 14 H 4.650509 3.408592 3.870712 5.299700 2.486816 15 O 2.659687 2.928398 2.460178 1.427133 4.982800 16 O 2.627668 3.258601 3.675189 3.168353 4.425027 17 S 1.824236 2.792164 3.143878 2.687566 4.353080 18 H 1.106363 2.162769 3.435254 4.006136 2.462281 19 H 3.964310 3.447494 2.196307 1.108278 5.545422 6 7 8 9 10 6 H 0.000000 7 C 3.040728 0.000000 8 C 3.949013 2.795840 0.000000 9 H 4.200899 3.998687 3.053528 0.000000 10 C 4.437547 2.420273 1.403387 4.166254 0.000000 11 C 4.123766 1.402496 2.417125 4.492492 1.395095 12 H 4.727734 3.884239 1.088434 3.309608 2.161435 13 H 5.416841 3.405341 2.162863 5.038178 1.087542 14 H 4.997324 2.160850 3.403109 5.481033 2.159854 15 O 2.966940 4.315939 3.688495 2.068356 4.872157 16 O 3.543217 4.259746 5.026219 2.907242 5.782825 17 S 2.401923 4.042417 4.534330 2.971002 5.402593 18 H 1.772600 2.671752 4.566471 4.318559 4.806340 19 H 4.210927 4.602898 2.731517 1.809669 4.123093 11 12 13 14 15 11 C 0.000000 12 H 3.400697 0.000000 13 H 2.160428 2.488499 0.000000 14 H 1.088443 4.298078 2.498768 0.000000 15 O 5.119156 3.989531 5.816799 6.184443 0.000000 16 O 5.431747 5.681524 6.847514 6.291332 2.597717 17 S 5.202180 5.145141 6.458210 6.159356 1.686603 18 H 4.053971 5.518618 5.857497 4.752230 3.636116 19 H 4.866579 2.522857 4.827761 5.927292 1.989670 16 17 18 19 16 O 0.000000 17 S 1.463505 0.000000 18 H 2.835889 2.420385 0.000000 19 H 4.148604 3.567644 5.012495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2176550 0.7267340 0.6005861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7366492413 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000015 -0.000056 -0.000020 Rot= 1.000000 0.000161 -0.000008 0.000003 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.673560628790E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.72D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=5.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.10D-04 Max=6.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.01D-05 Max=4.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=6.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.79D-07 Max=3.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=8.14D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.67D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.54D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000602143 -0.003119914 0.002517398 2 6 0.000145755 0.000103940 -0.001421808 3 6 0.000627103 -0.000308227 0.000218455 4 6 -0.000370959 0.002562970 -0.003452133 5 1 -0.000087217 -0.000038593 -0.000740950 6 1 0.000186744 -0.000846213 0.000218123 7 6 -0.000727865 -0.000377342 -0.005041680 8 6 0.000384935 0.000149599 0.004492256 9 1 -0.000091101 0.000770812 -0.000313680 10 6 0.000315533 0.000684284 0.003808115 11 6 -0.000221938 -0.000519370 -0.002875556 12 1 0.000073252 0.000017366 0.000655318 13 1 0.000052438 0.000109460 0.000648230 14 1 -0.000038502 -0.000073116 -0.000471038 15 8 0.000293640 -0.000253217 -0.000849095 16 8 0.001033989 0.001554395 0.001007406 17 16 -0.002147029 -0.000316614 0.001642345 18 1 0.000046421 -0.000110296 0.000775346 19 1 -0.000077342 0.000010075 -0.000817051 ------------------------------------------------------------------- Cartesian Forces: Max 0.005041680 RMS 0.001480695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 72 Maximum DWI gradient std dev = 0.007249666 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22796 NET REACTION COORDINATE UP TO THIS POINT = 5.69504 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651286 -1.149167 -0.782617 2 6 0 -0.603751 -0.622399 -0.182875 3 6 0 -0.781428 0.772760 -0.024647 4 6 0 0.388612 1.642949 0.340231 5 1 0 -1.536727 -2.544578 0.150909 6 1 0 0.576384 -1.025444 -1.885967 7 6 0 -1.686583 -1.469451 0.080932 8 6 0 -2.076382 1.295109 -0.056034 9 1 0 0.558660 1.574981 1.439302 10 6 0 -3.180617 0.432878 0.009252 11 6 0 -2.975344 -0.933164 0.207266 12 1 0 -2.232816 2.371397 -0.101220 13 1 0 -4.189281 0.835930 -0.046026 14 1 0 -3.817397 -1.590692 0.415587 15 8 0 1.603196 1.296797 -0.323475 16 8 0 2.374070 -0.700039 1.148137 17 16 0 2.165724 -0.290069 -0.241209 18 1 0 0.773928 -2.234627 -0.605173 19 1 0 0.254204 2.707120 0.060542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487378 0.000000 3 C 2.514158 1.415300 0.000000 4 C 3.020877 2.527890 1.503117 0.000000 5 H 2.757906 2.162551 3.406763 4.612826 0.000000 6 H 1.112789 2.110850 2.922620 3.480164 3.304825 7 C 2.512754 1.399863 2.420323 3.749761 1.087774 8 C 3.733977 2.421068 1.396689 2.520757 3.882944 9 H 3.516601 2.968356 2.140687 1.114223 4.798060 10 C 4.220593 2.791194 2.423381 3.783282 3.404069 11 C 3.765498 2.423477 2.788768 4.239132 2.160891 12 H 4.601816 3.409301 2.160562 2.756338 4.971410 13 H 5.283396 3.873175 3.408506 4.664503 4.301473 14 H 4.647556 3.409292 3.872573 5.305906 2.486245 15 O 2.664523 2.928087 2.459745 1.426724 4.984007 16 O 2.626311 3.262673 3.674470 3.175587 4.437468 17 S 1.823374 2.789953 3.140416 2.689379 4.352553 18 H 1.106685 2.162317 3.435189 4.009720 2.450889 19 H 3.967308 3.446888 2.195800 1.108490 5.549408 6 7 8 9 10 6 H 0.000000 7 C 3.030983 0.000000 8 C 3.971246 2.795263 0.000000 9 H 4.221368 4.019310 3.042665 0.000000 10 C 4.453495 2.419944 1.402512 4.163128 0.000000 11 C 4.123701 1.401595 2.417159 4.505318 1.395499 12 H 4.755571 3.883769 1.088535 3.286309 2.160645 13 H 5.437064 3.405055 2.162241 5.029448 1.087617 14 H 4.992191 2.160339 3.403147 5.497214 2.159961 15 O 2.981364 4.317212 3.689285 2.067807 4.872569 16 O 3.541660 4.268469 5.023661 2.925100 5.782310 17 S 2.402501 4.041657 4.532389 2.980803 5.400810 18 H 1.772451 2.666524 4.569996 4.328896 4.809525 19 H 4.221935 4.605520 2.727453 1.809809 4.119806 11 12 13 14 15 11 C 0.000000 12 H 3.400975 0.000000 13 H 2.160439 2.487662 0.000000 14 H 1.088483 4.298387 2.497975 0.000000 15 O 5.120297 3.989881 5.817402 6.186003 0.000000 16 O 5.436526 5.676091 6.845642 6.297949 2.597546 17 S 5.200508 5.142971 6.456940 6.157982 1.685630 18 H 4.051037 5.523580 5.862970 4.747302 3.638406 19 H 4.868590 2.514786 4.822579 5.930867 1.989035 16 17 18 19 16 O 0.000000 17 S 1.463477 0.000000 18 H 2.826573 2.418858 0.000000 19 H 4.157575 3.567647 5.013397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2143288 0.7270781 0.6001250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6905318826 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000008 -0.000052 -0.000023 Rot= 1.000000 0.000147 -0.000009 0.000004 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.681781222068E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.11D-04 Max=6.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.97D-05 Max=4.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.78D-07 Max=3.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=8.16D-08 Max=7.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.67D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.55D-09 Max=3.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000576712 -0.002695513 0.002382074 2 6 0.000040578 0.000070788 -0.001331496 3 6 0.000488061 -0.000315710 0.000240542 4 6 -0.000284331 0.002177823 -0.003310972 5 1 -0.000098239 -0.000027007 -0.000702760 6 1 0.000179476 -0.000747844 0.000218232 7 6 -0.000827522 -0.000300855 -0.004772249 8 6 0.000282208 0.000079335 0.004297689 9 1 -0.000069056 0.000687906 -0.000312780 10 6 0.000169802 0.000602069 0.003623984 11 6 -0.000373615 -0.000439753 -0.002723496 12 1 0.000064314 0.000007207 0.000627173 13 1 0.000043984 0.000097020 0.000614683 14 1 -0.000049294 -0.000061521 -0.000448188 15 8 0.000332216 -0.000314956 -0.001074154 16 8 0.000956861 0.001542275 0.001063218 17 16 -0.001405790 -0.000267761 0.001657237 18 1 0.000039985 -0.000078007 0.000704614 19 1 -0.000066352 -0.000015496 -0.000753352 ------------------------------------------------------------------- Cartesian Forces: Max 0.004772249 RMS 0.001382768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 72 Maximum DWI gradient std dev = 0.007454890 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22797 NET REACTION COORDINATE UP TO THIS POINT = 5.92301 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652987 -1.156529 -0.775599 2 6 0 -0.603802 -0.622177 -0.186679 3 6 0 -0.780145 0.771752 -0.023935 4 6 0 0.387870 1.648836 0.330501 5 1 0 -1.540308 -2.546253 0.126643 6 1 0 0.582477 -1.050120 -1.880813 7 6 0 -1.689124 -1.470244 0.067073 8 6 0 -2.075659 1.295270 -0.043500 9 1 0 0.556842 1.597933 1.430517 10 6 0 -3.180275 0.434707 0.019770 11 6 0 -2.976611 -0.934509 0.199383 12 1 0 -2.230887 2.372182 -0.079438 13 1 0 -4.188724 0.839800 -0.024840 14 1 0 -3.819618 -1.593220 0.400165 15 8 0 1.603990 1.296006 -0.326129 16 8 0 2.376148 -0.696586 1.150575 17 16 0 2.164490 -0.290351 -0.239341 18 1 0 0.775637 -2.239335 -0.580941 19 1 0 0.251707 2.708515 0.034295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487238 0.000000 3 C 2.517367 1.414433 0.000000 4 C 3.027180 2.531479 1.503050 0.000000 5 H 2.748803 2.162703 3.407298 4.621493 0.000000 6 H 1.112561 2.111986 2.936657 3.494588 3.282455 7 C 2.508785 1.400548 2.420966 3.756589 1.087883 8 C 3.740695 2.421460 1.397430 2.516716 3.882377 9 H 3.530333 2.981829 2.141386 1.114081 4.824147 10 C 4.225937 2.792461 2.424074 3.781841 3.403973 11 C 3.764819 2.424215 2.790280 4.243889 2.160087 12 H 4.610116 3.409559 2.160812 2.747575 4.970952 13 H 5.290665 3.874950 3.409259 4.661118 4.301443 14 H 4.645139 3.410100 3.874449 5.312131 2.485627 15 O 2.668587 2.928006 2.459728 1.426394 4.985435 16 O 2.625067 3.267091 3.673918 3.182259 4.450655 17 S 1.822766 2.788606 3.137728 2.691012 4.352995 18 H 1.106980 2.161827 3.434729 4.012352 2.440999 19 H 3.969322 3.445901 2.195258 1.108692 5.552696 6 7 8 9 10 6 H 0.000000 7 C 3.021744 0.000000 8 C 3.992777 2.794585 0.000000 9 H 4.240017 4.039437 3.032225 0.000000 10 C 4.469366 2.419629 1.401694 4.160449 0.000000 11 C 4.124038 1.400764 2.417151 4.518212 1.395884 12 H 4.782481 3.883196 1.088635 3.263565 2.159858 13 H 5.457178 3.404813 2.161676 5.021277 1.087686 14 H 4.987611 2.159879 3.403176 5.513482 2.160080 15 O 2.994134 4.318721 3.690488 2.067241 4.873466 16 O 3.539993 4.277729 5.021145 2.941608 5.782074 17 S 2.403007 4.041829 4.531160 2.989745 5.399940 18 H 1.772346 2.662043 4.572982 4.338025 4.812546 19 H 4.231357 4.607595 2.723958 1.809955 4.116906 11 12 13 14 15 11 C 0.000000 12 H 3.401184 0.000000 13 H 2.160479 2.486825 0.000000 14 H 1.088519 4.298662 2.497290 0.000000 15 O 5.121842 3.990651 5.818457 6.187944 0.000000 16 O 5.441819 5.670541 6.843948 6.305124 2.597557 17 S 5.199840 5.141400 6.456515 6.157596 1.684702 18 H 4.048560 5.527819 5.868152 4.743038 3.640018 19 H 4.870412 2.507854 4.817990 5.934179 1.988406 16 17 18 19 16 O 0.000000 17 S 1.463451 0.000000 18 H 2.817775 2.417466 0.000000 19 H 4.165818 3.567466 5.013406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2114869 0.7271974 0.5995850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6388987667 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000002 -0.000048 -0.000026 Rot= 1.000000 0.000130 -0.000010 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.689465656040E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=6.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.11D-04 Max=7.06D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.93D-05 Max=4.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=6.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.39D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.77D-07 Max=3.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=8.18D-08 Max=7.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.68D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.56D-09 Max=3.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000545890 -0.002327553 0.002242168 2 6 -0.000039428 0.000043604 -0.001245828 3 6 0.000374905 -0.000316930 0.000253228 4 6 -0.000215697 0.001844138 -0.003156860 5 1 -0.000105419 -0.000016564 -0.000667144 6 1 0.000171433 -0.000659380 0.000214212 7 6 -0.000887499 -0.000235396 -0.004517484 8 6 0.000209129 0.000024837 0.004105116 9 1 -0.000050331 0.000612952 -0.000307875 10 6 0.000066535 0.000526983 0.003442548 11 6 -0.000477039 -0.000363716 -0.002580137 12 1 0.000057847 -0.000001525 0.000600326 13 1 0.000038345 0.000085007 0.000582375 14 1 -0.000056344 -0.000050378 -0.000426361 15 8 0.000338357 -0.000368576 -0.001261433 16 8 0.000899595 0.001544578 0.001110161 17 16 -0.000845828 -0.000253936 0.001667497 18 1 0.000033296 -0.000053008 0.000638172 19 1 -0.000057748 -0.000035135 -0.000692682 ------------------------------------------------------------------- Cartesian Forces: Max 0.004517484 RMS 0.001300321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 72 Maximum DWI gradient std dev = 0.007560023 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22798 NET REACTION COORDINATE UP TO THIS POINT = 6.15100 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654696 -1.163310 -0.768576 2 6 0 -0.604071 -0.622017 -0.190479 3 6 0 -0.779094 0.770682 -0.023140 4 6 0 0.387277 1.654138 0.320635 5 1 0 -1.544337 -2.547710 0.102063 6 1 0 0.588688 -1.073347 -1.875313 7 6 0 -1.691973 -1.470898 0.053078 8 6 0 -2.075081 1.295289 -0.030737 9 1 0 0.555540 1.619770 1.421265 10 6 0 -3.180182 0.436436 0.030420 11 6 0 -2.978228 -0.935718 0.191416 12 1 0 -2.229052 2.372756 -0.057198 13 1 0 -4.188321 0.843509 -0.003431 14 1 0 -3.822208 -1.595534 0.384520 15 8 0 1.604818 1.295043 -0.329360 16 8 0 2.378242 -0.692883 1.153276 17 16 0 2.163749 -0.290651 -0.237341 18 1 0 0.777184 -2.243332 -0.557516 19 1 0 0.249362 2.709218 0.008527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487175 0.000000 3 C 2.520269 1.413594 0.000000 4 C 3.032476 2.534737 1.503029 0.000000 5 H 2.740497 2.162862 3.407785 4.629734 0.000000 6 H 1.112347 2.113064 2.949885 3.507411 3.260914 7 C 2.505311 1.401231 2.421537 3.763073 1.087988 8 C 3.747106 2.421870 1.398160 2.513055 3.881748 9 H 3.542707 2.994667 2.142079 1.113948 4.849502 10 C 4.231297 2.793826 2.424832 3.780713 3.403857 11 C 3.764508 2.425050 2.791778 4.248608 2.159292 12 H 4.617989 3.409837 2.161059 2.739406 4.970430 13 H 5.297885 3.876803 3.410061 4.658136 4.301411 14 H 4.643180 3.410976 3.876301 5.318290 2.484978 15 O 2.671918 2.928072 2.460034 1.426131 4.986989 16 O 2.624010 3.271833 3.673520 3.188376 4.464533 17 S 1.822357 2.787979 3.135704 2.692470 4.354241 18 H 1.107248 2.161306 3.433926 4.014157 2.432520 19 H 3.970473 3.444573 2.194686 1.108885 5.555303 6 7 8 9 10 6 H 0.000000 7 C 3.012998 0.000000 8 C 4.013548 2.793849 0.000000 9 H 4.256924 4.059000 3.022212 0.000000 10 C 4.485047 2.419339 1.400934 4.158166 0.000000 11 C 4.124706 1.400002 2.417110 4.531066 1.396249 12 H 4.808412 3.882562 1.088734 3.241418 2.159088 13 H 5.477051 3.404618 2.161165 5.013637 1.087749 14 H 4.983526 2.159465 3.403197 5.529710 2.160205 15 O 3.005289 4.320362 3.691996 2.066669 4.874718 16 O 3.538306 4.287469 5.018645 2.956759 5.782062 17 S 2.403411 4.042761 4.530516 2.997836 5.399810 18 H 1.772283 2.658236 4.575452 4.346063 4.815348 19 H 4.239315 4.609136 2.720987 1.810102 4.114339 11 12 13 14 15 11 C 0.000000 12 H 3.401334 0.000000 13 H 2.160541 2.486005 0.000000 14 H 1.088554 4.298905 2.496693 0.000000 15 O 5.123652 3.991753 5.819843 6.190127 0.000000 16 O 5.447560 5.664851 6.842384 6.312792 2.597738 17 S 5.199987 5.140320 6.456766 6.158012 1.683835 18 H 4.046464 5.531369 5.872975 4.739354 3.641035 19 H 4.871995 2.502011 4.813942 5.937166 1.987793 16 17 18 19 16 O 0.000000 17 S 1.463424 0.000000 18 H 2.809642 2.416203 0.000000 19 H 4.173352 3.567148 5.012659 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2090744 0.7271266 0.5989915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5834167812 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000003 -0.000044 -0.000030 Rot= 1.000000 0.000113 -0.000011 0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.696668806764E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.76D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=6.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.11D-04 Max=7.13D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.90D-05 Max=4.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.41D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=3.76D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=8.19D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.68D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.57D-09 Max=3.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000510351 -0.002013522 0.002098868 2 6 -0.000098507 0.000022547 -0.001167025 3 6 0.000285189 -0.000313050 0.000262208 4 6 -0.000160589 0.001557994 -0.002992482 5 1 -0.000109312 -0.000007094 -0.000633416 6 1 0.000162892 -0.000581085 0.000207158 7 6 -0.000915842 -0.000178726 -0.004275360 8 6 0.000160221 -0.000017524 0.003914774 9 1 -0.000034336 0.000545876 -0.000299839 10 6 -0.000001818 0.000457968 0.003264423 11 6 -0.000541706 -0.000292883 -0.002444539 12 1 0.000053354 -0.000009122 0.000574104 13 1 0.000034977 0.000073446 0.000551137 14 1 -0.000060385 -0.000039823 -0.000405473 15 8 0.000320924 -0.000416147 -0.001412594 16 8 0.000852346 0.001557528 0.001147010 17 16 -0.000433342 -0.000262482 0.001669868 18 1 0.000026491 -0.000034051 0.000576651 19 1 -0.000050908 -0.000049851 -0.000635474 ------------------------------------------------------------------- Cartesian Forces: Max 0.004275360 RMS 0.001228466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 72 Maximum DWI gradient std dev = 0.007605403 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22800 NET REACTION COORDINATE UP TO THIS POINT = 6.37900 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656391 -1.169561 -0.761600 2 6 0 -0.604522 -0.621912 -0.194274 3 6 0 -0.778240 0.769564 -0.022264 4 6 0 0.386818 1.658896 0.310706 5 1 0 -1.548731 -2.548943 0.077213 6 1 0 0.594976 -1.095174 -1.869559 7 6 0 -1.695058 -1.471416 0.038977 8 6 0 -2.074598 1.295183 -0.017787 9 1 0 0.554734 1.640506 1.411644 10 6 0 -3.180268 0.438059 0.041163 11 6 0 -2.980115 -0.936781 0.183379 12 1 0 -2.227261 2.373127 -0.034562 13 1 0 -4.188007 0.847026 0.018136 14 1 0 -3.825090 -1.597612 0.368686 15 8 0 1.605630 1.293908 -0.333138 16 8 0 2.380355 -0.688898 1.156233 17 16 0 2.163405 -0.290992 -0.235216 18 1 0 0.778534 -2.246713 -0.534961 19 1 0 0.247144 2.709300 -0.016667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487172 0.000000 3 C 2.522893 1.412788 0.000000 4 C 3.036886 2.537685 1.503043 0.000000 5 H 2.732922 2.163027 3.408232 4.637540 0.000000 6 H 1.112150 2.114084 2.962342 3.518776 3.240192 7 C 2.502270 1.401903 2.422044 3.769204 1.088089 8 C 3.753201 2.422297 1.398871 2.509734 3.881091 9 H 3.553843 3.006889 2.142767 1.113822 4.874090 10 C 4.236605 2.795252 2.425625 3.779841 3.403732 11 C 3.764485 2.425945 2.793235 4.253233 2.158518 12 H 4.625437 3.410138 2.161302 2.731803 4.969876 13 H 5.304979 3.878693 3.410886 4.655508 4.301381 14 H 4.641600 3.411887 3.878101 5.324320 2.484310 15 O 2.674568 2.928211 2.460572 1.425923 4.988575 16 O 2.623199 3.276866 3.673240 3.193938 4.479037 17 S 1.822103 2.787940 3.134231 2.693762 4.356135 18 H 1.107492 2.160761 3.432831 4.015267 2.425338 19 H 3.970891 3.442942 2.194087 1.109068 5.557257 6 7 8 9 10 6 H 0.000000 7 C 3.004717 0.000000 8 C 4.033545 2.793088 0.000000 9 H 4.272219 4.077970 3.012625 0.000000 10 C 4.500458 2.419079 1.400230 4.156241 0.000000 11 C 4.125642 1.399306 2.417042 4.543810 1.396592 12 H 4.833357 3.881901 1.088830 3.219898 2.158343 13 H 5.496586 3.404468 2.160702 5.006503 1.087807 14 H 4.979876 2.159090 3.403212 5.545813 2.160329 15 O 3.014917 4.322040 3.693715 2.066103 4.876208 16 O 3.536673 4.297626 5.016125 2.970564 5.782209 17 S 2.403697 4.044295 4.530331 3.005105 5.400254 18 H 1.772255 2.655023 4.577429 4.353140 4.817886 19 H 4.245965 4.610166 2.718495 1.810251 4.112060 11 12 13 14 15 11 C 0.000000 12 H 3.401438 0.000000 13 H 2.160620 2.485214 0.000000 14 H 1.088586 4.299120 2.496167 0.000000 15 O 5.125605 3.993109 5.821455 6.192429 0.000000 16 O 5.453672 5.658985 6.840885 6.320882 2.598065 17 S 5.200776 5.139625 6.457532 6.159061 1.683036 18 H 4.044673 5.534267 5.877386 4.736165 3.641540 19 H 4.873308 2.497201 4.810389 5.939788 1.987203 16 17 18 19 16 O 0.000000 17 S 1.463395 0.000000 18 H 2.802277 2.415069 0.000000 19 H 4.180196 3.566732 5.011294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2070332 0.7268998 0.5983680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5255905006 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000006 -0.000041 -0.000033 Rot= 1.000000 0.000096 -0.000012 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.703433793041E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.76D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.11D-04 Max=7.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.86D-05 Max=4.79D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=3.74D-07 Max=3.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=8.19D-08 Max=7.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.68D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.57D-09 Max=3.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000471894 -0.001748319 0.001954835 2 6 -0.000140118 0.000006896 -0.001095106 3 6 0.000216102 -0.000305375 0.000270168 4 6 -0.000115667 0.001314136 -0.002821007 5 1 -0.000110537 0.000001546 -0.000601148 6 1 0.000154053 -0.000512554 0.000198117 7 6 -0.000919596 -0.000129058 -0.004044348 8 6 0.000130618 -0.000051001 0.003727340 9 1 -0.000020612 0.000486146 -0.000289480 10 6 -0.000042562 0.000394259 0.003089755 11 6 -0.000576069 -0.000227899 -0.002315608 12 1 0.000050416 -0.000015779 0.000548230 13 1 0.000033359 0.000062405 0.000520804 14 1 -0.000062064 -0.000029941 -0.000385361 15 8 0.000287816 -0.000457986 -0.001530177 16 8 0.000807185 0.001577294 0.001172834 17 16 -0.000138632 -0.000284289 0.001661662 18 1 0.000019803 -0.000019913 0.000520300 19 1 -0.000045390 -0.000060567 -0.000581811 ------------------------------------------------------------------- Cartesian Forces: Max 0.004044348 RMS 0.001163713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 72 Maximum DWI gradient std dev = 0.007626364 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22800 NET REACTION COORDINATE UP TO THIS POINT = 6.60700 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658052 -1.175344 -0.754710 2 6 0 -0.605118 -0.621850 -0.198067 3 6 0 -0.777544 0.768410 -0.021301 4 6 0 0.386482 1.663153 0.300779 5 1 0 -1.553412 -2.549946 0.052135 6 1 0 0.601305 -1.115693 -1.863629 7 6 0 -1.698317 -1.471800 0.024794 8 6 0 -2.074163 1.294963 -0.004684 9 1 0 0.554407 1.660177 1.401744 10 6 0 -3.180468 0.439570 0.051968 11 6 0 -2.982204 -0.937694 0.175284 12 1 0 -2.225470 2.373299 -0.011583 13 1 0 -4.187726 0.850328 0.039804 14 1 0 -3.828198 -1.599439 0.352689 15 8 0 1.606386 1.292598 -0.337430 16 8 0 2.382477 -0.684602 1.159435 17 16 0 2.163372 -0.291390 -0.232976 18 1 0 0.779663 -2.249569 -0.513292 19 1 0 0.245032 2.708833 -0.041222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487214 0.000000 3 C 2.525273 1.412020 0.000000 4 C 3.040538 2.540346 1.503082 0.000000 5 H 2.726004 2.163196 3.408644 4.644913 0.000000 6 H 1.111971 2.115049 2.974094 3.528852 3.220253 7 C 2.499598 1.402557 2.422496 3.774981 1.088184 8 C 3.758983 2.422738 1.399555 2.506719 3.880430 9 H 3.563877 3.018533 2.143455 1.113702 4.897906 10 C 4.241805 2.796705 2.426428 3.779179 3.403604 11 C 3.764682 2.426868 2.794632 4.257722 2.157770 12 H 4.632473 3.410460 2.161540 2.724733 4.969313 13 H 5.311888 3.880588 3.411713 4.653188 4.301352 14 H 4.640327 3.412808 3.879829 5.330172 2.483637 15 O 2.676602 2.928359 2.461266 1.425759 4.990113 16 O 2.622674 3.282145 3.673025 3.198943 4.494090 17 S 1.821969 2.788362 3.133204 2.694897 4.358537 18 H 1.107714 2.160198 3.431493 4.015806 2.419333 19 H 3.970703 3.441047 2.193467 1.109243 5.558586 6 7 8 9 10 6 H 0.000000 7 C 2.996867 0.000000 8 C 4.052784 2.792329 0.000000 9 H 4.286060 4.096344 3.003464 0.000000 10 C 4.515546 2.418851 1.399578 4.154644 0.000000 11 C 4.126789 1.398671 2.416958 4.556398 1.396915 12 H 4.857344 3.881237 1.088922 3.199023 2.157631 13 H 5.515714 3.404358 2.160284 4.999856 1.087859 14 H 4.976603 2.158750 3.403222 5.561730 2.160450 15 O 3.023133 4.323675 3.695560 2.065551 4.877834 16 O 3.535156 4.308129 5.013530 2.983042 5.782439 17 S 2.403863 4.046290 4.530489 3.011593 5.401123 18 H 1.772257 2.652329 4.578942 4.359383 4.820127 19 H 4.251482 4.610711 2.716437 1.810398 4.110023 11 12 13 14 15 11 C 0.000000 12 H 3.401506 0.000000 13 H 2.160708 2.484457 0.000000 14 H 1.088616 4.299312 2.495700 0.000000 15 O 5.127596 3.994648 5.823198 6.194744 0.000000 16 O 5.460075 5.652894 6.839382 6.329317 2.598507 17 S 5.202052 5.139213 6.458666 6.160594 1.682308 18 H 4.043117 5.536555 5.881346 4.733390 3.641613 19 H 4.874330 2.493359 4.807280 5.942018 1.986642 16 17 18 19 16 O 0.000000 17 S 1.463363 0.000000 18 H 2.795738 2.414062 0.000000 19 H 4.186364 3.566249 5.009434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2053073 0.7265496 0.5977350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4667749422 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000007 -0.000038 -0.000037 Rot= 1.000000 0.000079 -0.000013 0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.709794607678E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.79D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.02D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.12D-04 Max=7.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.81D-05 Max=4.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.53D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=3.72D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=8.19D-08 Max=7.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.69D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.57D-09 Max=3.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000432299 -0.001525833 0.001812793 2 6 -0.000167332 -0.000004441 -0.001029087 3 6 0.000164681 -0.000295235 0.000278141 4 6 -0.000078301 0.001106870 -0.002645537 5 1 -0.000109677 0.000009441 -0.000570060 6 1 0.000145084 -0.000453006 0.000187921 7 6 -0.000904747 -0.000085136 -0.003823097 8 6 0.000116048 -0.000078106 0.003543383 9 1 -0.000008815 0.000432987 -0.000277451 10 6 -0.000062154 0.000335351 0.002918608 11 6 -0.000587343 -0.000168872 -0.002192337 12 1 0.000048673 -0.000021680 0.000522651 13 1 0.000033039 0.000051957 0.000491246 14 1 -0.000061938 -0.000020770 -0.000365893 15 8 0.000245580 -0.000493619 -0.001617302 16 8 0.000758390 0.001600279 0.001187362 17 16 0.000063939 -0.000312602 0.001641116 18 1 0.000013448 -0.000009523 0.000469133 19 1 -0.000040876 -0.000068063 -0.000531587 ------------------------------------------------------------------- Cartesian Forces: Max 0.003823097 RMS 0.001103693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 72 Maximum DWI gradient std dev = 0.007648655 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22801 NET REACTION COORDINATE UP TO THIS POINT = 6.83501 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659667 -1.180722 -0.747935 2 6 0 -0.605827 -0.621825 -0.201859 3 6 0 -0.776968 0.767227 -0.020246 4 6 0 0.386259 1.666954 0.290908 5 1 0 -1.558311 -2.550714 0.026860 6 1 0 0.607645 -1.135020 -1.857585 7 6 0 -1.701697 -1.472050 0.010549 8 6 0 -2.073733 1.294635 0.008548 9 1 0 0.554542 1.678831 1.391642 10 6 0 -3.180727 0.440964 0.062808 11 6 0 -2.984435 -0.938455 0.167138 12 1 0 -2.223637 2.373274 0.011694 13 1 0 -4.187425 0.853396 0.061521 14 1 0 -3.831474 -1.601004 0.336555 15 8 0 1.607057 1.291116 -0.342200 16 8 0 2.384582 -0.679968 1.162866 17 16 0 2.163573 -0.291856 -0.230637 18 1 0 0.780558 -2.251988 -0.492495 19 1 0 0.243009 2.707883 -0.065090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487292 0.000000 3 C 2.527440 1.411289 0.000000 4 C 3.043551 2.542747 1.503137 0.000000 5 H 2.719671 2.163366 3.409025 4.651860 0.000000 6 H 1.111809 2.115966 2.985215 3.537809 3.201045 7 C 2.497240 1.403186 2.422898 3.780411 1.088274 8 C 3.764456 2.423187 1.400210 2.503979 3.879781 9 H 3.572938 3.029640 2.144148 1.113587 4.920959 10 C 4.246857 2.798157 2.427221 3.778686 3.403478 11 C 3.765040 2.427796 2.795957 4.262048 2.157054 12 H 4.639112 3.410796 2.161772 2.718162 4.968756 13 H 5.318566 3.882460 3.412525 4.651138 4.301326 14 H 4.639300 3.413720 3.881473 5.335813 2.482968 15 O 2.678087 2.928462 2.462049 1.425632 4.991535 16 O 2.622451 3.287613 3.672809 3.203381 4.509613 17 S 1.821926 2.789137 3.132523 2.695884 4.361327 18 H 1.107915 2.159622 3.429952 4.015881 2.414390 19 H 3.970028 3.438922 2.192831 1.109409 5.559321 6 7 8 9 10 6 H 0.000000 7 C 2.989410 0.000000 8 C 4.071298 2.791587 0.000000 9 H 4.298611 4.114133 2.994726 0.000000 10 C 4.530276 2.418654 1.398976 4.153354 0.000000 11 C 4.128097 1.398092 2.416862 4.568803 1.397217 12 H 4.880419 3.880585 1.089010 3.178802 2.156955 13 H 5.534389 3.404283 2.159905 4.993678 1.087907 14 H 4.973648 2.158439 3.403228 5.577425 2.160565 15 O 3.030074 4.325202 3.697465 2.065023 4.879514 16 O 3.533794 4.318901 5.010797 2.994215 5.782671 17 S 2.403913 4.048623 4.530886 3.017346 5.402285 18 H 1.772283 2.650084 4.580017 4.364905 4.822047 19 H 4.256043 4.610797 2.714772 1.810544 4.108193 11 12 13 14 15 11 C 0.000000 12 H 3.401548 0.000000 13 H 2.160803 2.483742 0.000000 14 H 1.088645 4.299483 2.495280 0.000000 15 O 5.129543 3.996313 5.824998 6.196990 0.000000 16 O 5.466684 5.646518 6.837795 6.338017 2.599027 17 S 5.203682 5.138993 6.460042 6.162481 1.681653 18 H 4.041740 5.538271 5.884828 4.730956 3.641329 19 H 4.875050 2.490422 4.804571 5.943840 1.986113 16 17 18 19 16 O 0.000000 17 S 1.463327 0.000000 18 H 2.790047 2.413176 0.000000 19 H 4.191867 3.565726 5.007190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2038455 0.7261059 0.5971106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4081771383 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000007 -0.000037 -0.000040 Rot= 1.000000 0.000063 -0.000013 0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715778373733E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.82D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.02D-03 Max=6.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.12D-04 Max=7.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.77D-05 Max=4.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=6.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=3.71D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=8.18D-08 Max=7.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.69D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.57D-09 Max=3.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393022 -0.001339831 0.001674986 2 6 -0.000182868 -0.000012617 -0.000967710 3 6 0.000128031 -0.000283736 0.000286292 4 6 -0.000046552 0.000930614 -0.002468772 5 1 -0.000107248 0.000016663 -0.000539937 6 1 0.000136089 -0.000401512 0.000177219 7 6 -0.000876310 -0.000046190 -0.003610412 8 6 0.000112888 -0.000100650 0.003363312 9 1 0.000001346 0.000385565 -0.000264268 10 6 -0.000066030 0.000280942 0.002751065 11 6 -0.000581452 -0.000115666 -0.002073909 12 1 0.000047827 -0.000026960 0.000497358 13 1 0.000033629 0.000042166 0.000462396 14 1 -0.000060463 -0.000012313 -0.000346984 15 8 0.000199419 -0.000522532 -0.001677381 16 8 0.000702368 0.001623351 0.001190852 17 16 0.000195832 -0.000342334 0.001607554 18 1 0.000007602 -0.000001982 0.000422946 19 1 -0.000037130 -0.000072978 -0.000484607 ------------------------------------------------------------------- Cartesian Forces: Max 0.003610412 RMS 0.001046874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 72 Maximum DWI gradient std dev = 0.007691142 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 7.06303 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661226 -1.185756 -0.741293 2 6 0 -0.606617 -0.621830 -0.205651 3 6 0 -0.776476 0.766021 -0.019089 4 6 0 0.386147 1.670340 0.281140 5 1 0 -1.563375 -2.551240 0.001419 6 1 0 0.613972 -1.153282 -1.851477 7 6 0 -1.705153 -1.472169 -0.003745 8 6 0 -2.073271 1.294202 0.021890 9 1 0 0.555128 1.696516 1.381407 10 6 0 -3.180996 0.442240 0.073659 11 6 0 -2.986757 -0.939064 0.158950 12 1 0 -2.221724 2.373049 0.035232 13 1 0 -4.187062 0.856216 0.083244 14 1 0 -3.834870 -1.602297 0.320302 15 8 0 1.607623 1.289467 -0.347414 16 8 0 2.386636 -0.674976 1.166511 17 16 0 2.163945 -0.292396 -0.228213 18 1 0 0.781216 -2.254048 -0.472530 19 1 0 0.241061 2.706511 -0.088239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487396 0.000000 3 C 2.529427 1.410599 0.000000 4 C 3.046034 2.544914 1.503204 0.000000 5 H 2.713856 2.163536 3.409377 4.658392 0.000000 6 H 1.111663 2.116842 2.995783 3.545814 3.182507 7 C 2.495147 1.403789 2.423256 3.785506 1.088358 8 C 3.769630 2.423640 1.400833 2.501485 3.879155 9 H 3.581146 3.040252 2.144850 1.113476 4.943264 10 C 4.251727 2.799587 2.427994 3.778331 3.403357 11 C 3.765511 2.428712 2.797205 4.266193 2.156373 12 H 4.645372 3.411143 2.161997 2.712058 4.968218 13 H 5.324979 3.884285 3.413313 4.649322 4.301301 14 H 4.638465 3.414609 3.883026 5.341223 2.482311 15 O 2.679093 2.928483 2.462868 1.425535 4.992789 16 O 2.622529 3.293208 3.672520 3.207234 4.525527 17 S 1.821952 2.790170 3.132101 2.696728 4.364404 18 H 1.108097 2.159036 3.428240 4.015585 2.410406 19 H 3.968974 3.436597 2.192182 1.109568 5.559494 6 7 8 9 10 6 H 0.000000 7 C 2.982305 0.000000 8 C 4.089127 2.790874 0.000000 9 H 4.310029 4.131353 2.986407 0.000000 10 C 4.544625 2.418484 1.398419 4.152353 0.000000 11 C 4.129522 1.397562 2.416758 4.581008 1.397499 12 H 4.902637 3.879956 1.089094 3.159239 2.156317 13 H 5.552581 3.404235 2.159562 4.987956 1.087951 14 H 4.970958 2.158155 3.403231 5.592870 2.160674 15 O 3.035880 4.326572 3.699377 2.064524 4.881185 16 O 3.532615 4.329868 5.007853 3.004093 5.782822 17 S 2.403856 4.051194 4.531429 3.022406 5.403629 18 H 1.772329 2.648230 4.580680 4.369800 4.823630 19 H 4.259821 4.610450 2.713462 1.810687 4.106532 11 12 13 14 15 11 C 0.000000 12 H 3.401569 0.000000 13 H 2.160902 2.483071 0.000000 14 H 1.088672 4.299636 2.494899 0.000000 15 O 5.131382 3.998058 5.826796 6.199102 0.000000 16 O 5.473416 5.639790 6.836046 6.346899 2.599590 17 S 5.205556 5.138880 6.461549 6.164616 1.681069 18 H 4.040491 5.539449 5.887819 4.728806 3.640756 19 H 4.875462 2.488323 4.802215 5.945245 1.985618 16 17 18 19 16 O 0.000000 17 S 1.463289 0.000000 18 H 2.785193 2.412408 0.000000 19 H 4.196706 3.565181 5.004657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2026027 0.7255954 0.5965099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3508668799 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000006 -0.000036 -0.000042 Rot= 1.000000 0.000048 -0.000014 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721407140149E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.12D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.73D-05 Max=4.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=3.69D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=8.17D-08 Max=7.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.68D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.57D-09 Max=3.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000355078 -0.001184457 0.001542968 2 6 -0.000189180 -0.000018694 -0.000909821 3 6 0.000103438 -0.000271767 0.000294431 4 6 -0.000018960 0.000780305 -0.002292916 5 1 -0.000103675 0.000023217 -0.000510625 6 1 0.000127150 -0.000357085 0.000166462 7 6 -0.000838255 -0.000011721 -0.003405215 8 6 0.000118147 -0.000119872 0.003187292 9 1 0.000010104 0.000343073 -0.000250317 10 6 -0.000058616 0.000230830 0.002587281 11 6 -0.000563208 -0.000067964 -0.001959742 12 1 0.000047632 -0.000031719 0.000472369 13 1 0.000034820 0.000033084 0.000434227 14 1 -0.000058018 -0.000004562 -0.000328552 15 8 0.000153095 -0.000544317 -0.001713872 16 8 0.000637374 0.001643981 0.001183901 17 16 0.000274660 -0.000369949 0.001561342 18 1 0.000002388 0.000003438 0.000381424 19 1 -0.000033974 -0.000075820 -0.000440636 ------------------------------------------------------------------- Cartesian Forces: Max 0.003405215 RMS 0.000992312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 72 Maximum DWI gradient std dev = 0.007765307 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 7.29105 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662724 -1.190504 -0.734797 2 6 0 -0.607461 -0.621863 -0.209444 3 6 0 -0.776034 0.764794 -0.017822 4 6 0 0.386143 1.673347 0.271513 5 1 0 -1.568556 -2.551522 -0.024162 6 1 0 0.620263 -1.170609 -1.845340 7 6 0 -1.708649 -1.472156 -0.018073 8 6 0 -2.072743 1.293666 0.035327 9 1 0 0.556157 1.713273 1.371098 10 6 0 -3.181234 0.443393 0.084503 11 6 0 -2.989129 -0.939522 0.150723 12 1 0 -2.219697 2.372620 0.059000 13 1 0 -4.186600 0.858781 0.104933 14 1 0 -3.838345 -1.603312 0.303945 15 8 0 1.608074 1.287657 -0.353043 16 8 0 2.388595 -0.669607 1.170354 17 16 0 2.164434 -0.293013 -0.225722 18 1 0 0.781639 -2.255816 -0.453343 19 1 0 0.239175 2.704771 -0.110640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487521 0.000000 3 C 2.531258 1.409948 0.000000 4 C 3.048082 2.546872 1.503276 0.000000 5 H 2.708501 2.163704 3.409704 4.664524 0.000000 6 H 1.111532 2.117684 3.005869 3.553022 3.164575 7 C 2.493277 1.404363 2.423575 3.790278 1.088436 8 C 3.774516 2.424091 1.401422 2.499213 3.878558 9 H 3.588604 3.050407 2.145565 1.113368 4.964840 10 C 4.256394 2.800979 2.428735 3.778087 3.403242 11 C 3.766055 2.429603 2.798372 4.270145 2.155727 12 H 4.651271 3.411495 2.162214 2.706390 4.967703 13 H 5.331103 3.886049 3.414068 4.647714 4.301277 14 H 4.637781 3.415468 3.884483 5.346386 2.481673 15 O 2.679684 2.928393 2.463683 1.425462 4.993840 16 O 2.622892 3.298860 3.672077 3.210477 4.541752 17 S 1.822027 2.791382 3.131858 2.697431 4.367689 18 H 1.108262 2.158446 3.426384 4.014991 2.407292 19 H 3.967636 3.434101 2.191523 1.109718 5.559135 6 7 8 9 10 6 H 0.000000 7 C 2.975510 0.000000 8 C 4.106317 2.790195 0.000000 9 H 4.320459 4.148024 2.978502 0.000000 10 C 4.558583 2.418338 1.397904 4.151629 0.000000 11 C 4.131027 1.397077 2.416652 4.593005 1.397763 12 H 4.924059 3.879358 1.089173 3.140335 2.155718 13 H 5.570271 3.404209 2.159250 4.982678 1.087991 14 H 4.968485 2.157893 3.403231 5.608048 2.160776 15 O 3.040690 4.327751 3.701254 2.064059 4.882797 16 O 3.531630 4.340951 5.004625 3.012681 5.782806 17 S 2.403706 4.053920 4.532038 3.026810 5.405063 18 H 1.772391 2.646718 4.580951 4.374140 4.824870 19 H 4.262978 4.609697 2.712469 1.810826 4.105010 11 12 13 14 15 11 C 0.000000 12 H 3.401576 0.000000 13 H 2.161001 2.482444 0.000000 14 H 1.088697 4.299774 2.494552 0.000000 15 O 5.133068 3.999844 5.828544 6.201034 0.000000 16 O 5.480185 5.632638 6.834053 6.355883 2.600160 17 S 5.207581 5.138801 6.463095 6.166911 1.680555 18 H 4.039334 5.540120 5.890313 4.726891 3.639953 19 H 4.875564 2.486997 4.800171 5.946228 1.985159 16 17 18 19 16 O 0.000000 17 S 1.463250 0.000000 18 H 2.781144 2.411748 0.000000 19 H 4.200878 3.564628 5.001913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2015399 0.7250420 0.5959459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2957852745 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= -0.000003 -0.000036 -0.000043 Rot= 1.000000 0.000034 -0.000015 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.726699252549E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.13D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.69D-05 Max=4.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=3.66D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=8.16D-08 Max=7.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.68D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.57D-09 Max=3.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319165 -0.001054435 0.001417684 2 6 -0.000188369 -0.000023512 -0.000854483 3 6 0.000088487 -0.000260000 0.000302182 4 6 0.000005521 0.000651531 -0.002119672 5 1 -0.000099301 0.000029132 -0.000482008 6 1 0.000118329 -0.000318762 0.000155945 7 6 -0.000793752 0.000018582 -0.003206615 8 6 0.000129337 -0.000136577 0.003015321 9 1 0.000017652 0.000304792 -0.000235878 10 6 -0.000043410 0.000184895 0.002427426 11 6 -0.000536369 -0.000025423 -0.001849335 12 1 0.000047888 -0.000036023 0.000447693 13 1 0.000036364 0.000024746 0.000406744 14 1 -0.000054901 0.000002511 -0.000310571 15 8 0.000109152 -0.000558923 -0.001730105 16 8 0.000563147 0.001660234 0.001167359 17 16 0.000314462 -0.000393081 0.001503585 18 1 -0.000002132 0.000007300 0.000344166 19 1 -0.000031272 -0.000076987 -0.000399438 ------------------------------------------------------------------- Cartesian Forces: Max 0.003206615 RMS 0.000939455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 72 Maximum DWI gradient std dev = 0.007878288 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 7.51907 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664159 -1.195018 -0.728452 2 6 0 -0.608337 -0.621923 -0.213234 3 6 0 -0.775613 0.763545 -0.016438 4 6 0 0.386249 1.676006 0.262061 5 1 0 -1.573817 -2.551556 -0.049857 6 1 0 0.626497 -1.187127 -1.839200 7 6 0 -1.712155 -1.472014 -0.032425 8 6 0 -2.072120 1.293023 0.048848 9 1 0 0.557623 1.729137 1.360768 10 6 0 -3.181409 0.444424 0.095322 11 6 0 -2.991519 -0.939828 0.142463 12 1 0 -2.217525 2.371983 0.082971 13 1 0 -4.186009 0.861085 0.126554 14 1 0 -3.841869 -1.604044 0.287498 15 8 0 1.608404 1.285696 -0.359058 16 8 0 2.390409 -0.663846 1.174376 17 16 0 2.164997 -0.293705 -0.223182 18 1 0 0.781837 -2.257347 -0.434876 19 1 0 0.237342 2.702712 -0.132267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487661 0.000000 3 C 2.532958 1.409336 0.000000 4 C 3.049775 2.548643 1.503352 0.000000 5 H 2.703557 2.163869 3.410005 4.670271 0.000000 6 H 1.111414 2.118499 3.015542 3.559571 3.147189 7 C 2.491595 1.404906 2.423859 3.794740 1.088508 8 C 3.779123 2.424534 1.401978 2.497141 3.877994 9 H 3.595396 3.060135 2.146295 1.113261 4.985703 10 C 4.260841 2.802320 2.429441 3.777933 3.403134 11 C 3.766642 2.430461 2.799459 4.273898 2.155117 12 H 4.656824 3.411846 2.162422 2.701129 4.967216 13 H 5.336921 3.887738 3.414787 4.646289 4.301254 14 H 4.637213 3.416288 3.885844 5.351295 2.481057 15 O 2.679924 2.928176 2.464461 1.425410 4.994661 16 O 2.623517 3.304497 3.671400 3.213080 4.558211 17 S 1.822135 2.792706 3.131726 2.697993 4.371117 18 H 1.108412 2.157851 3.424401 4.014159 2.404976 19 H 3.966095 3.431461 2.190859 1.109861 5.558274 6 7 8 9 10 6 H 0.000000 7 C 2.968988 0.000000 8 C 4.122912 2.789554 0.000000 9 H 4.330027 4.164163 2.971007 0.000000 10 C 4.572142 2.418214 1.397427 4.151169 0.000000 11 C 4.132576 1.396632 2.416544 4.604786 1.398010 12 H 4.944741 3.878793 1.089248 3.122093 2.155159 13 H 5.587448 3.404201 2.158966 4.977836 1.088028 14 H 4.966182 2.157652 3.403229 5.622948 2.160870 15 O 3.044637 4.328715 3.703066 2.063633 4.884313 16 O 3.530843 4.352073 5.001032 3.019969 5.782541 17 S 2.403476 4.056736 4.532645 3.030584 5.406509 18 H 1.772464 2.645508 4.580850 4.377975 4.825764 19 H 4.265666 4.608562 2.711759 1.810962 4.103598 11 12 13 14 15 11 C 0.000000 12 H 3.401573 0.000000 13 H 2.161099 2.481863 0.000000 14 H 1.088721 4.299898 2.494234 0.000000 15 O 5.134567 4.001643 5.830209 6.202750 0.000000 16 O 5.486908 5.624987 6.831737 6.364889 2.600705 17 S 5.209686 5.138689 6.464607 6.169297 1.680109 18 H 4.038241 5.540310 5.892311 4.725176 3.638971 19 H 4.875358 2.486379 4.798397 5.946790 1.984737 16 17 18 19 16 O 0.000000 17 S 1.463211 0.000000 18 H 2.777848 2.411189 0.000000 19 H 4.204370 3.564076 4.999023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2006245 0.7244663 0.5954294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2437637363 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000001 -0.000038 -0.000044 Rot= 1.000000 0.000020 -0.000015 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.731670377639E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.13D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.64D-05 Max=4.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.48D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=3.64D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=8.14D-08 Max=7.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.68D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.57D-09 Max=3.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285675 -0.000945157 0.001299531 2 6 -0.000182201 -0.000027699 -0.000801024 3 6 0.000081058 -0.000248859 0.000309137 4 6 0.000027595 0.000540590 -0.001950295 5 1 -0.000094389 0.000034422 -0.000454001 6 1 0.000109687 -0.000285634 0.000145834 7 6 -0.000745248 0.000044948 -0.003013914 8 6 0.000144449 -0.000151241 0.002847309 9 1 0.000024148 0.000270106 -0.000221159 10 6 -0.000023165 0.000143043 0.002271640 11 6 -0.000503837 0.000012325 -0.001742284 12 1 0.000048429 -0.000039912 0.000423333 13 1 0.000038070 0.000017167 0.000379975 14 1 -0.000051336 0.000008935 -0.000293017 15 8 0.000069091 -0.000566565 -0.001729152 16 8 0.000480570 0.001670721 0.001142253 17 16 0.000326257 -0.000410433 0.001435891 18 1 -0.000005938 0.000010033 0.000310737 19 1 -0.000028916 -0.000076793 -0.000360794 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013914 RMS 0.000888003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 72 Maximum DWI gradient std dev = 0.008034051 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 7.74709 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665530 -1.199344 -0.722260 2 6 0 -0.609224 -0.622010 -0.217019 3 6 0 -0.775182 0.762271 -0.014929 4 6 0 0.386468 1.678341 0.252813 5 1 0 -1.579129 -2.551340 -0.075642 6 1 0 0.632659 -1.202950 -1.833076 7 6 0 -1.715648 -1.471745 -0.046788 8 6 0 -2.071375 1.292273 0.062443 9 1 0 0.559525 1.744130 1.350465 10 6 0 -3.181491 0.445331 0.106103 11 6 0 -2.993898 -0.939985 0.134174 12 1 0 -2.215181 2.371132 0.107123 13 1 0 -4.185264 0.863130 0.148075 14 1 0 -3.845416 -1.604489 0.270972 15 8 0 1.608612 1.283594 -0.365436 16 8 0 2.392026 -0.657680 1.178562 17 16 0 2.165598 -0.294470 -0.220611 18 1 0 0.781825 -2.258687 -0.417065 19 1 0 0.235553 2.700378 -0.153094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487811 0.000000 3 C 2.534542 1.408764 0.000000 4 C 3.051183 2.550247 1.503430 0.000000 5 H 2.698982 2.164029 3.410284 4.675646 0.000000 6 H 1.111307 2.119294 3.024858 3.565583 3.130294 7 C 2.490075 1.405419 2.424112 3.798907 1.088575 8 C 3.783459 2.424966 1.402500 2.495252 3.877465 9 H 3.601592 3.069462 2.147042 1.113157 5.005866 10 C 4.265057 2.803602 2.430108 3.777853 3.403033 11 C 3.767249 2.431279 2.800466 4.277451 2.154544 12 H 4.662046 3.412193 2.162621 2.696249 4.966759 13 H 5.342423 3.889344 3.415465 4.645027 4.301231 14 H 4.636732 3.417066 3.887111 5.355945 2.480468 15 O 2.679871 2.927823 2.465179 1.425375 4.995238 16 O 2.624369 3.310048 3.670407 3.215007 4.574828 17 S 1.822266 2.794089 3.131644 2.698410 4.374639 18 H 1.108548 2.157255 3.422305 4.013133 2.403398 19 H 3.964424 3.428701 2.190190 1.109997 5.556943 6 7 8 9 10 6 H 0.000000 7 C 2.962705 0.000000 8 C 4.138953 2.788954 0.000000 9 H 4.338843 4.179783 2.963919 0.000000 10 C 4.585301 2.418109 1.396987 4.150966 0.000000 11 C 4.134143 1.396223 2.416437 4.616347 1.398241 12 H 4.964738 3.878263 1.089318 3.104517 2.154639 13 H 5.604108 3.404205 2.158708 4.973422 1.088061 14 H 4.964011 2.157430 3.403224 5.637558 2.160958 15 O 3.047844 4.329450 3.704789 2.063249 4.885706 16 O 3.530248 4.363161 4.996998 3.025938 5.781945 17 S 2.403181 4.059589 4.533190 3.033750 5.407903 18 H 1.772545 2.644571 4.580393 4.381339 4.826313 19 H 4.268020 4.607070 2.711298 1.811093 4.102269 11 12 13 14 15 11 C 0.000000 12 H 3.401562 0.000000 13 H 2.161195 2.481325 0.000000 14 H 1.088743 4.300009 2.493941 0.000000 15 O 5.135856 4.003429 5.831765 6.204230 0.000000 16 O 5.493507 5.616764 6.829019 6.373841 2.601194 17 S 5.211810 5.138489 6.466020 6.171717 1.679730 18 H 4.037193 5.540040 5.893818 4.723635 3.637857 19 H 4.874846 2.486406 4.796854 5.946934 1.984353 16 17 18 19 16 O 0.000000 17 S 1.463173 0.000000 18 H 2.775247 2.410720 0.000000 19 H 4.207164 3.563530 4.996040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1998292 0.7238863 0.5949697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1955354482 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000006 -0.000040 -0.000043 Rot= 1.000000 0.000008 -0.000016 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736334260097E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.04D-03 Max=6.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=7.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=5.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.48D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=3.62D-07 Max=3.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=8.12D-08 Max=7.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.68D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.56D-09 Max=3.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254837 -0.000852694 0.001188536 2 6 -0.000172178 -0.000031634 -0.000749071 3 6 0.000079337 -0.000238603 0.000314963 4 6 0.000047736 0.000444443 -0.001785712 5 1 -0.000089141 0.000039099 -0.000426552 6 1 0.000101260 -0.000256874 0.000136214 7 6 -0.000694549 0.000067585 -0.002826584 8 6 0.000161794 -0.000164124 0.002683047 9 1 0.000029720 0.000238504 -0.000206305 10 6 -0.000000014 0.000105194 0.002120127 11 6 -0.000467812 0.000045639 -0.001638266 12 1 0.000049116 -0.000043401 0.000399298 13 1 0.000039798 0.000010351 0.000353926 14 1 -0.000047501 0.000014736 -0.000275865 15 8 0.000033670 -0.000567801 -0.001713764 16 8 0.000391298 0.001674530 0.001109600 17 16 0.000318499 -0.000421427 0.001360242 18 1 -0.000009044 0.000011954 0.000280678 19 1 -0.000026827 -0.000075478 -0.000324512 ------------------------------------------------------------------- Cartesian Forces: Max 0.002826584 RMS 0.000837827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 72 Maximum DWI gradient std dev = 0.008234591 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 7.97511 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666839 -1.203520 -0.716223 2 6 0 -0.610103 -0.622127 -0.220793 3 6 0 -0.774717 0.760968 -0.013289 4 6 0 0.386806 1.680373 0.243796 5 1 0 -1.584469 -2.550875 -0.101490 6 1 0 0.638734 -1.218184 -1.826980 7 6 0 -1.719109 -1.471350 -0.061151 8 6 0 -2.070486 1.291409 0.076103 9 1 0 0.561864 1.758266 1.340234 10 6 0 -3.181457 0.446116 0.116833 11 6 0 -2.996246 -0.939992 0.125859 12 1 0 -2.212639 2.370061 0.131432 13 1 0 -4.184342 0.864916 0.169468 14 1 0 -3.848966 -1.604641 0.254378 15 8 0 1.608701 1.281361 -0.372157 16 8 0 2.393391 -0.651099 1.182896 17 16 0 2.166210 -0.295302 -0.218024 18 1 0 0.781618 -2.259876 -0.399852 19 1 0 0.233806 2.697808 -0.173091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487969 0.000000 3 C 2.536024 1.408229 0.000000 4 C 3.052359 2.551700 1.503507 0.000000 5 H 2.694744 2.164184 3.410540 4.680663 0.000000 6 H 1.111209 2.120074 3.033869 3.571164 3.113841 7 C 2.488695 1.405902 2.424338 3.802792 1.088636 8 C 3.787533 2.425384 1.402988 2.493531 3.876971 9 H 3.607244 3.078406 2.147807 1.113054 5.025337 10 C 4.269036 2.804816 2.430733 3.777831 3.402939 11 C 3.767856 2.432053 2.801396 4.280801 2.154007 12 H 4.666947 3.412531 2.162809 2.691730 4.966333 13 H 5.347601 3.890859 3.416101 4.643909 4.301208 14 H 4.636320 3.417799 3.888285 5.360335 2.479909 15 O 2.679575 2.927331 2.465822 1.425355 4.995561 16 O 2.625415 3.315442 3.669019 3.216217 4.591532 17 S 1.822409 2.795485 3.131561 2.698675 4.378216 18 H 1.108671 2.156658 3.420104 4.011947 2.402512 19 H 3.962685 3.425846 2.189521 1.110125 5.555170 6 7 8 9 10 6 H 0.000000 7 C 2.956631 0.000000 8 C 4.154474 2.788395 0.000000 9 H 4.346999 4.194894 2.957237 0.000000 10 C 4.598060 2.418019 1.396581 4.151013 0.000000 11 C 4.135704 1.395848 2.416332 4.627683 1.398457 12 H 4.984095 3.877770 1.089384 3.087615 2.154156 13 H 5.620246 3.404218 2.158473 4.969431 1.088091 14 H 4.961940 2.157224 3.403216 5.651871 2.161039 15 O 3.050421 4.329950 3.706407 2.062908 4.886958 16 O 3.529838 4.374142 4.992446 3.030558 5.780943 17 S 2.402839 4.062438 4.533625 3.036319 5.409193 18 H 1.772634 2.643885 4.579591 4.384251 4.826522 19 H 4.270165 4.605245 2.711054 1.811219 4.100999 11 12 13 14 15 11 C 0.000000 12 H 3.401547 0.000000 13 H 2.161289 2.480831 0.000000 14 H 1.088764 4.300109 2.493672 0.000000 15 O 5.136922 4.005185 5.833192 6.205456 0.000000 16 O 5.499906 5.607895 6.825827 6.382665 2.601601 17 S 5.213907 5.138151 6.467284 6.174129 1.679417 18 H 4.036176 5.539328 5.894846 4.722251 3.636646 19 H 4.874032 2.487015 4.795505 5.946664 1.984007 16 17 18 19 16 O 0.000000 17 S 1.463140 0.000000 18 H 2.773278 2.410334 0.000000 19 H 4.209237 3.562992 4.993010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1991318 0.7233176 0.5945745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1517558920 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000011 -0.000044 -0.000042 Rot= 1.000000 -0.000005 -0.000016 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.740703277843E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.04D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.15D-04 Max=7.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.54D-05 Max=4.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.48D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=3.59D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=8.10D-08 Max=7.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.68D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.56D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226706 -0.000773727 0.001084449 2 6 -0.000159487 -0.000035547 -0.000698422 3 6 0.000081742 -0.000229294 0.000319336 4 6 0.000066209 0.000360672 -0.001626568 5 1 -0.000083705 0.000043171 -0.000399633 6 1 0.000093093 -0.000231744 0.000127103 7 6 -0.000643009 0.000086699 -0.002644253 8 6 0.000180050 -0.000175310 0.002522357 9 1 0.000034470 0.000209574 -0.000191435 10 6 0.000024381 0.000071229 0.001972981 11 6 -0.000429943 0.000074853 -0.001536997 12 1 0.000049835 -0.000046497 0.000375592 13 1 0.000041427 0.000004287 0.000328637 14 1 -0.000043522 0.000019939 -0.000259091 15 8 0.000003025 -0.000563282 -0.001686323 16 8 0.000297479 0.001671104 0.001070498 17 16 0.000297675 -0.000426182 0.001278647 18 1 -0.000011494 0.000013290 0.000253555 19 1 -0.000024931 -0.000073237 -0.000290431 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644253 RMS 0.000788887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 73 Maximum DWI gradient std dev = 0.008481345 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 8.20314 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668088 -1.207582 -0.710339 2 6 0 -0.610960 -0.622279 -0.224551 3 6 0 -0.774196 0.759631 -0.011513 4 6 0 0.387268 1.682115 0.235037 5 1 0 -1.589816 -2.550162 -0.127374 6 1 0 0.644707 -1.232920 -1.820922 7 6 0 -1.722522 -1.470833 -0.075500 8 6 0 -2.069432 1.290430 0.089819 9 1 0 0.564645 1.771545 1.330118 10 6 0 -3.181288 0.446780 0.127498 11 6 0 -2.998543 -0.939852 0.117524 12 1 0 -2.209878 2.368763 0.155876 13 1 0 -4.183229 0.866448 0.190706 14 1 0 -3.852503 -1.604497 0.237727 15 8 0 1.608672 1.279008 -0.379206 16 8 0 2.394451 -0.644093 1.187360 17 16 0 2.166809 -0.296196 -0.215438 18 1 0 0.781233 -2.260945 -0.383185 19 1 0 0.232095 2.695039 -0.192223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488132 0.000000 3 C 2.537415 1.407731 0.000000 4 C 3.053350 2.553020 1.503583 0.000000 5 H 2.690817 2.164332 3.410775 4.685335 0.000000 6 H 1.111118 2.120845 3.042615 3.576405 3.097793 7 C 2.487437 1.406354 2.424539 3.806406 1.088692 8 C 3.791350 2.425783 1.403442 2.491962 3.876512 9 H 3.612391 3.086978 2.148590 1.112952 5.044118 10 C 4.272772 2.805959 2.431315 3.777857 3.402852 11 C 3.768451 2.432780 2.802251 4.283951 2.153505 12 H 4.671538 3.412857 2.162986 2.687549 4.965937 13 H 5.352454 3.892280 3.416695 4.642921 4.301184 14 H 4.635959 3.418486 3.889369 5.364464 2.479382 15 O 2.679081 2.926700 2.466376 1.425348 4.995626 16 O 2.626617 3.320613 3.667161 3.216667 4.608255 17 S 1.822558 2.796859 3.131433 2.698779 4.381820 18 H 1.108785 2.156060 3.417803 4.010626 2.402282 19 H 3.960933 3.422920 2.188854 1.110246 5.552990 6 7 8 9 10 6 H 0.000000 7 C 2.950742 0.000000 8 C 4.169506 2.787876 0.000000 9 H 4.354569 4.209503 2.950961 0.000000 10 C 4.610420 2.417942 1.396206 4.151302 0.000000 11 C 4.137237 1.395503 2.416231 4.638789 1.398657 12 H 5.002850 3.877313 1.089446 3.071399 2.153709 13 H 5.635863 3.404236 2.158258 4.965860 1.088118 14 H 4.959940 2.157033 3.403207 5.665877 2.161114 15 O 3.052467 4.330210 3.707905 2.062613 4.888054 16 O 3.529601 4.384950 4.987307 3.033789 5.779462 17 S 2.402462 4.065250 4.533906 3.038293 5.410339 18 H 1.772727 2.643433 4.578459 4.386717 4.826400 19 H 4.272209 4.603113 2.710996 1.811340 4.099766 11 12 13 14 15 11 C 0.000000 12 H 3.401529 0.000000 13 H 2.161378 2.480378 0.000000 14 H 1.088783 4.300199 2.493423 0.000000 15 O 5.137753 4.006894 5.834476 6.206418 0.000000 16 O 5.506034 5.598313 6.822091 6.391292 2.601902 17 S 5.215939 5.137633 6.468360 6.176498 1.679168 18 H 4.035183 5.538188 5.895406 4.721013 3.635373 19 H 4.872925 2.488145 4.794316 5.945991 1.983701 16 17 18 19 16 O 0.000000 17 S 1.463112 0.000000 18 H 2.771876 2.410020 0.000000 19 H 4.210562 3.562463 4.989969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1985145 0.7227739 0.5942505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1130103149 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000018 -0.000048 -0.000039 Rot= 1.000000 -0.000016 -0.000016 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744788840204E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.15D-04 Max=7.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.50D-05 Max=4.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.48D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=3.56D-07 Max=3.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=8.07D-08 Max=7.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.68D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.56D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201227 -0.000705498 0.000986850 2 6 -0.000145080 -0.000039482 -0.000649024 3 6 0.000086944 -0.000220886 0.000321992 4 6 0.000083149 0.000287335 -0.001473364 5 1 -0.000078189 0.000046647 -0.000373235 6 1 0.000085224 -0.000209599 0.000118479 7 6 -0.000591608 0.000102501 -0.002466700 8 6 0.000198078 -0.000184792 0.002365085 9 1 0.000038478 0.000182995 -0.000176636 10 6 0.000048748 0.000041053 0.001830303 11 6 -0.000391436 0.000100233 -0.001438234 12 1 0.000050486 -0.000049199 0.000352217 13 1 0.000042869 -0.000001044 0.000304127 14 1 -0.000039489 0.000024563 -0.000242673 15 8 -0.000023038 -0.000553806 -0.001648840 16 8 0.000201506 0.001660166 0.001025952 17 16 0.000268644 -0.000425165 0.001193165 18 1 -0.000013342 0.000014199 0.000228959 19 1 -0.000023170 -0.000070223 -0.000258422 ------------------------------------------------------------------- Cartesian Forces: Max 0.002466700 RMS 0.000741200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 73 Maximum DWI gradient std dev = 0.008774610 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 8.43116 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669281 -1.211558 -0.704610 2 6 0 -0.611782 -0.622469 -0.228289 3 6 0 -0.773599 0.758255 -0.009599 4 6 0 0.387862 1.683578 0.226560 5 1 0 -1.595154 -2.549201 -0.153264 6 1 0 0.650569 -1.247234 -1.814911 7 6 0 -1.725874 -1.470197 -0.089822 8 6 0 -2.068196 1.289331 0.103581 9 1 0 0.567872 1.783961 1.320158 10 6 0 -3.180967 0.447325 0.138087 11 6 0 -3.000776 -0.939564 0.109173 12 1 0 -2.206879 2.367235 0.180430 13 1 0 -4.181909 0.867734 0.211762 14 1 0 -3.856012 -1.604052 0.221033 15 8 0 1.608529 1.276543 -0.386568 16 8 0 2.395156 -0.636654 1.191942 17 16 0 2.167380 -0.297146 -0.212867 18 1 0 0.780689 -2.261918 -0.367019 19 1 0 0.230423 2.692106 -0.210453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488298 0.000000 3 C 2.538722 1.407270 0.000000 4 C 3.054192 2.554217 1.503657 0.000000 5 H 2.687181 2.164474 3.410991 4.689674 0.000000 6 H 1.111032 2.121611 3.051130 3.581379 3.082120 7 C 2.486288 1.406776 2.424719 3.809760 1.088743 8 C 3.794918 2.426161 1.403864 2.490537 3.876089 9 H 3.617057 3.095186 2.149389 1.112852 5.062208 10 C 4.276265 2.807027 2.431853 3.777921 3.402772 11 C 3.769024 2.433458 2.803036 4.286900 2.153039 12 H 4.675827 3.413168 2.163151 2.683691 4.965572 13 H 5.356980 3.893604 3.417245 4.642049 4.301161 14 H 4.635639 3.419126 3.890366 5.368333 2.478887 15 O 2.678430 2.925933 2.466833 1.425353 4.995432 16 O 2.627940 3.325498 3.664762 3.216313 4.624932 17 S 1.822706 2.798180 3.131221 2.698712 4.385427 18 H 1.108889 2.155462 3.415407 4.009187 2.402677 19 H 3.959214 3.419946 2.188192 1.110358 5.550433 6 7 8 9 10 6 H 0.000000 7 C 2.945018 0.000000 8 C 4.184072 2.787398 0.000000 9 H 4.361610 4.223608 2.945094 0.000000 10 C 4.622381 2.417877 1.395860 4.151829 0.000000 11 C 4.138730 1.395186 2.416135 4.649658 1.398844 12 H 5.021034 3.876892 1.089503 3.055886 2.153299 13 H 5.650959 3.404259 2.158061 4.962704 1.088143 14 H 4.957990 2.156858 3.403196 5.679565 2.161183 15 O 3.054063 4.330230 3.709275 2.062366 4.888982 16 O 3.529526 4.395521 4.981512 3.035586 5.777436 17 S 2.402067 4.067999 4.533999 3.039670 5.411305 18 H 1.772824 2.643203 4.577005 4.388735 4.825956 19 H 4.274249 4.600698 2.711096 1.811455 4.098549 11 12 13 14 15 11 C 0.000000 12 H 3.401509 0.000000 13 H 2.161463 2.479965 0.000000 14 H 1.088800 4.300280 2.493194 0.000000 15 O 5.138344 4.008546 5.835606 6.207110 0.000000 16 O 5.511826 5.587955 6.817750 6.399658 2.602076 17 S 5.217877 5.136901 6.469213 6.178796 1.678983 18 H 4.034211 5.536634 5.895514 4.719914 3.634062 19 H 4.871532 2.489734 4.793253 5.944922 1.983434 16 17 18 19 16 O 0.000000 17 S 1.463092 0.000000 18 H 2.770983 2.409772 0.000000 19 H 4.211107 3.561942 4.986948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1979634 0.7222669 0.5940032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0798251671 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000025 -0.000053 -0.000035 Rot= 1.000000 -0.000027 -0.000016 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748601663719E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.99D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.16D-04 Max=7.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.44D-05 Max=4.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=3.52D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=8.04D-08 Max=7.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.67D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.55D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178291 -0.000645728 0.000895266 2 6 -0.000129724 -0.000043361 -0.000600921 3 6 0.000093841 -0.000213251 0.000322732 4 6 0.000098595 0.000222936 -0.001326476 5 1 -0.000072670 0.000049543 -0.000347359 6 1 0.000077683 -0.000189884 0.000110296 7 6 -0.000541090 0.000115198 -0.002293821 8 6 0.000214935 -0.000192521 0.002211089 9 1 0.000041808 0.000158517 -0.000161991 10 6 0.000072107 0.000014564 0.001692177 11 6 -0.000353142 0.000121996 -0.001341783 12 1 0.000050984 -0.000051494 0.000329180 13 1 0.000044060 -0.000005670 0.000280421 14 1 -0.000035471 0.000028618 -0.000226587 15 8 -0.000044920 -0.000540208 -0.001602959 16 8 0.000105826 0.001641621 0.000976921 17 16 0.000235040 -0.000419091 0.001105683 18 1 -0.000014657 0.000014785 0.000206517 19 1 -0.000021494 -0.000066569 -0.000228388 ------------------------------------------------------------------- Cartesian Forces: Max 0.002293821 RMS 0.000694804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 73 Maximum DWI gradient std dev = 0.009115470 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 8.65918 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670422 -1.215470 -0.699037 2 6 0 -0.612557 -0.622703 -0.232000 3 6 0 -0.772909 0.756832 -0.007542 4 6 0 0.388595 1.684770 0.218389 5 1 0 -1.600471 -2.547997 -0.179129 6 1 0 0.656310 -1.261187 -1.808956 7 6 0 -1.729154 -1.469445 -0.104102 8 6 0 -2.066765 1.288109 0.117377 9 1 0 0.571555 1.795497 1.310398 10 6 0 -3.180482 0.447754 0.148588 11 6 0 -3.002931 -0.939128 0.100816 12 1 0 -2.203627 2.365472 0.205067 13 1 0 -4.180373 0.868779 0.232611 14 1 0 -3.859482 -1.603303 0.204312 15 8 0 1.608276 1.273976 -0.394233 16 8 0 2.395456 -0.628777 1.196627 17 16 0 2.167907 -0.298146 -0.210324 18 1 0 0.780005 -2.262816 -0.351323 19 1 0 0.228791 2.689042 -0.227737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.539950 1.406844 0.000000 4 C 3.054912 2.555305 1.503730 0.000000 5 H 2.683819 2.164608 3.411187 4.693689 0.000000 6 H 1.110950 2.122375 3.059437 3.586148 3.066803 7 C 2.485239 1.407168 2.424880 3.812864 1.088789 8 C 3.798240 2.426517 1.404252 2.489244 3.875701 9 H 3.621261 3.103031 2.150204 1.112753 5.079600 10 C 4.279515 2.808018 2.432348 3.778014 3.402699 11 C 3.769569 2.434087 2.803751 4.289651 2.152608 12 H 4.679820 3.413462 2.163303 2.680140 4.965237 13 H 5.361182 3.894829 3.417750 4.641283 4.301138 14 H 4.635352 3.419718 3.891280 5.371944 2.478428 15 O 2.677652 2.925031 2.467186 1.425370 4.994978 16 O 2.629352 3.330038 3.661758 3.215111 4.641503 17 S 1.822850 2.799425 3.130893 2.698463 4.389017 18 H 1.108985 2.154864 3.412917 4.007644 2.403673 19 H 3.957572 3.416948 2.187538 1.110463 5.547535 6 7 8 9 10 6 H 0.000000 7 C 2.939445 0.000000 8 C 4.198190 2.786959 0.000000 9 H 4.368165 4.237207 2.939638 0.000000 10 C 4.633944 2.417821 1.395542 4.152589 0.000000 11 C 4.140168 1.394896 2.416043 4.660280 1.399017 12 H 5.038669 3.876506 1.089556 3.041096 2.152923 13 H 5.665532 3.404283 2.157882 4.959965 1.088165 14 H 4.956074 2.156696 3.403183 5.692922 2.161245 15 O 3.055279 4.330008 3.710508 2.062169 4.889734 16 O 3.529603 4.405795 4.975002 3.035896 5.774807 17 S 2.401664 4.070664 4.533876 3.040441 5.412065 18 H 1.772923 2.643186 4.575243 4.390294 4.825200 19 H 4.276369 4.598027 2.711327 1.811565 4.097333 11 12 13 14 15 11 C 0.000000 12 H 3.401490 0.000000 13 H 2.161543 2.479590 0.000000 14 H 1.088816 4.300352 2.492983 0.000000 15 O 5.138689 4.010129 5.836572 6.207525 0.000000 16 O 5.517219 5.576763 6.812747 6.407702 2.602106 17 S 5.219696 5.135925 6.469819 6.181001 1.678862 18 H 4.033259 5.534680 5.895186 4.718954 3.632736 19 H 4.869865 2.491721 4.792285 5.943473 1.983208 16 17 18 19 16 O 0.000000 17 S 1.463081 0.000000 18 H 2.770545 2.409581 0.000000 19 H 4.210840 3.561428 4.983975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1974678 0.7218068 0.5938375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0526732308 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000033 -0.000059 -0.000029 Rot= 1.000000 -0.000038 -0.000016 0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752151948858E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.06D-03 Max=6.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.17D-04 Max=7.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.39D-05 Max=4.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=3.48D-07 Max=2.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=8.00D-08 Max=7.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.67D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.55D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157747 -0.000592553 0.000809199 2 6 -0.000114049 -0.000047088 -0.000554203 3 6 0.000101476 -0.000206166 0.000321398 4 6 0.000112526 0.000166312 -0.001186237 5 1 -0.000067204 0.000051870 -0.000322025 6 1 0.000070492 -0.000172133 0.000102496 7 6 -0.000491921 0.000125019 -0.002125583 8 6 0.000229904 -0.000198397 0.002060286 9 1 0.000044506 0.000135959 -0.000147579 10 6 0.000093694 -0.000008419 0.001558679 11 6 -0.000315728 0.000140352 -0.001247490 12 1 0.000051257 -0.000053371 0.000306497 13 1 0.000044945 -0.000009626 0.000257535 14 1 -0.000031514 0.000032109 -0.000210816 15 8 -0.000063110 -0.000523279 -0.001549989 16 8 0.000012790 0.001615498 0.000924227 17 16 0.000199555 -0.000408809 0.001017958 18 1 -0.000015503 0.000015119 0.000185909 19 1 -0.000019863 -0.000062397 -0.000200261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125583 RMS 0.000649738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 73 Maximum DWI gradient std dev = 0.009506113 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 8.88720 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671514 -1.219338 -0.693623 2 6 0 -0.613274 -0.622984 -0.235679 3 6 0 -0.772110 0.755359 -0.005343 4 6 0 0.389476 1.685695 0.210550 5 1 0 -1.605753 -2.546553 -0.204934 6 1 0 0.661923 -1.274824 -1.803065 7 6 0 -1.732351 -1.468581 -0.118323 8 6 0 -2.065126 1.286762 0.131193 9 1 0 0.575701 1.806131 1.300880 10 6 0 -3.179823 0.448071 0.158989 11 6 0 -3.004997 -0.938546 0.092460 12 1 0 -2.200111 2.363471 0.229758 13 1 0 -4.178614 0.869595 0.253226 14 1 0 -3.862902 -1.602248 0.187582 15 8 0 1.607914 1.271313 -0.402192 16 8 0 2.395308 -0.620454 1.201400 17 16 0 2.168380 -0.299192 -0.207821 18 1 0 0.779196 -2.263659 -0.336075 19 1 0 0.227205 2.685880 -0.244028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488634 0.000000 3 C 2.541103 1.406454 0.000000 4 C 3.055534 2.556292 1.503801 0.000000 5 H 2.680720 2.164734 3.411366 4.697391 0.000000 6 H 1.110870 2.123140 3.067556 3.590758 3.051830 7 C 2.484283 1.407530 2.425023 3.815726 1.088830 8 C 3.801323 2.426850 1.404607 2.488075 3.875346 9 H 3.625008 3.110511 2.151031 1.112657 5.096280 10 C 4.282522 2.808931 2.432799 3.778130 3.402632 11 C 3.770080 2.434665 2.804401 4.292206 2.152211 12 H 4.683522 3.413737 2.163442 2.676884 4.964932 13 H 5.365063 3.895955 3.418212 4.640613 4.301115 14 H 4.635092 3.420262 3.892111 5.375297 2.478004 15 O 2.676773 2.923998 2.467430 1.425397 4.994262 16 O 2.630825 3.334182 3.658090 3.213016 4.657909 17 S 1.822986 2.800574 3.130424 2.698019 4.392575 18 H 1.109073 2.154267 3.410337 4.006005 2.405246 19 H 3.956042 3.413950 2.186895 1.110560 5.544331 6 7 8 9 10 6 H 0.000000 7 C 2.934015 0.000000 8 C 4.211873 2.786559 0.000000 9 H 4.374265 4.250292 2.934601 0.000000 10 C 4.645109 2.417774 1.395251 4.153577 0.000000 11 C 4.141545 1.394631 2.415958 4.670646 1.399177 12 H 5.055769 3.876156 1.089605 3.027055 2.152580 13 H 5.679583 3.404309 2.157719 4.957640 1.088185 14 H 4.954183 2.156547 3.403169 5.705934 2.161301 15 O 3.056167 4.329546 3.711598 2.062025 4.890304 16 O 3.529821 4.415717 4.967725 3.034663 5.771521 17 S 2.401266 4.073228 4.533515 3.040590 5.412599 18 H 1.773022 2.643375 4.573182 4.391380 4.824147 19 H 4.278639 4.595129 2.711661 1.811670 4.096102 11 12 13 14 15 11 C 0.000000 12 H 3.401471 0.000000 13 H 2.161618 2.479252 0.000000 14 H 1.088830 4.300417 2.492788 0.000000 15 O 5.138784 4.011636 5.837367 6.207658 0.000000 16 O 5.522158 5.564689 6.807035 6.415368 2.601975 17 S 5.221377 5.134682 6.470159 6.183095 1.678805 18 H 4.032330 5.532338 5.894441 4.718131 3.631414 19 H 4.867937 2.494049 4.791387 5.941659 1.983022 16 17 18 19 16 O 0.000000 17 S 1.463082 0.000000 18 H 2.770518 2.409442 0.000000 19 H 4.209724 3.560916 4.981074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1970202 0.7214023 0.5937574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0319767863 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000042 -0.000065 -0.000023 Rot= 1.000000 -0.000049 -0.000017 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755449479285E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.06D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.18D-04 Max=7.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.38D-05 Max=4.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=3.42D-07 Max=2.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=7.95D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.67D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.54D-09 Max=3.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139419 -0.000544466 0.000728206 2 6 -0.000098531 -0.000050477 -0.000508994 3 6 0.000109073 -0.000199419 0.000317882 4 6 0.000124876 0.000116584 -0.001052947 5 1 -0.000061829 0.000053639 -0.000297254 6 1 0.000063668 -0.000155956 0.000095014 7 6 -0.000444482 0.000132175 -0.001962020 8 6 0.000242383 -0.000202333 0.001912647 9 1 0.000046609 0.000115190 -0.000133487 10 6 0.000112950 -0.000028044 0.001429870 11 6 -0.000279653 0.000155438 -0.001155265 12 1 0.000051249 -0.000054820 0.000284173 13 1 0.000045485 -0.000012944 0.000235493 14 1 -0.000027655 0.000035038 -0.000195344 15 8 -0.000078078 -0.000503767 -0.001490927 16 8 -0.000075435 0.001581874 0.000868585 17 16 0.000164141 -0.000395132 0.000931510 18 1 -0.000015945 0.000015238 0.000166861 19 1 -0.000018244 -0.000057817 -0.000174003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001962020 RMS 0.000606020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 73 Maximum DWI gradient std dev = 0.009949055 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 9.11522 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672563 -1.223173 -0.688375 2 6 0 -0.613926 -0.623317 -0.239321 3 6 0 -0.771191 0.753830 -0.003000 4 6 0 0.390512 1.686357 0.203066 5 1 0 -1.610988 -2.544873 -0.230641 6 1 0 0.667400 -1.288178 -1.797251 7 6 0 -1.735457 -1.467608 -0.132467 8 6 0 -2.063273 1.285289 0.145013 9 1 0 0.580320 1.815835 1.291645 10 6 0 -3.178982 0.448279 0.169277 11 6 0 -3.006966 -0.937818 0.084116 12 1 0 -2.196321 2.361232 0.254470 13 1 0 -4.176628 0.870189 0.273578 14 1 0 -3.866263 -1.600887 0.170867 15 8 0 1.607444 1.268558 -0.410436 16 8 0 2.394672 -0.611681 1.206249 17 16 0 2.168792 -0.300278 -0.205365 18 1 0 0.778280 -2.264460 -0.321264 19 1 0 0.225673 2.682652 -0.259278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488801 0.000000 3 C 2.542185 1.406099 0.000000 4 C 3.056073 2.557185 1.503870 0.000000 5 H 2.677874 2.164852 3.411527 4.700788 0.000000 6 H 1.110792 2.123907 3.075496 3.595245 3.037203 7 C 2.483413 1.407862 2.425151 3.818354 1.088866 8 C 3.804170 2.427158 1.404931 2.487024 3.875024 9 H 3.628300 3.117618 2.151870 1.112563 5.112236 10 C 4.285291 2.809766 2.433207 3.778263 3.402573 11 C 3.770557 2.435192 2.804986 4.294566 2.151849 12 H 4.686940 3.413991 2.163568 2.673912 4.964656 13 H 5.368628 3.896983 3.418630 4.640029 4.301092 14 H 4.634857 3.420759 3.892864 5.378396 2.477616 15 O 2.675814 2.922835 2.467561 1.425435 4.993285 16 O 2.632334 3.337884 3.653710 3.209986 4.674098 17 S 1.823112 2.801611 3.129792 2.697371 4.396087 18 H 1.109155 2.153671 3.407672 4.004278 2.407372 19 H 3.954656 3.410976 2.186269 1.110647 5.540862 6 7 8 9 10 6 H 0.000000 7 C 2.928723 0.000000 8 C 4.225126 2.786198 0.000000 9 H 4.379926 4.262854 2.929987 0.000000 10 C 4.655875 2.417735 1.394984 4.154789 0.000000 11 C 4.142856 1.394389 2.415878 4.680743 1.399324 12 H 5.072341 3.875840 1.089650 3.013789 2.152271 13 H 5.693109 3.404334 2.157570 4.955730 1.088202 14 H 4.952310 2.156411 3.403154 5.718587 2.161352 15 O 3.056769 4.328841 3.712542 2.061935 4.890686 16 O 3.530174 4.425239 4.959636 3.031831 5.767534 17 S 2.400880 4.075676 4.532897 3.040101 5.412891 18 H 1.773121 2.643764 4.570837 4.391978 4.822811 19 H 4.281118 4.592033 2.712074 1.811769 4.094845 11 12 13 14 15 11 C 0.000000 12 H 3.401455 0.000000 13 H 2.161688 2.478949 0.000000 14 H 1.088842 4.300475 2.492608 0.000000 15 O 5.138625 4.013062 5.837985 6.207504 0.000000 16 O 5.526594 5.551694 6.800574 6.422605 2.601672 17 S 5.222904 5.133156 6.470219 6.185064 1.678813 18 H 4.031426 5.529624 5.893299 4.717446 3.630109 19 H 4.865765 2.496658 4.790533 5.939501 1.982877 16 17 18 19 16 O 0.000000 17 S 1.463095 0.000000 18 H 2.770866 2.409350 0.000000 19 H 4.207725 3.560406 4.978266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1966154 0.7210608 0.5937660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0181098642 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000052 -0.000072 -0.000016 Rot= 1.000000 -0.000060 -0.000017 0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758503658137E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=7.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.44D-05 Max=4.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.35D-07 Max=2.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=7.89D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.67D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.54D-09 Max=3.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123101 -0.000500267 0.000651875 2 6 -0.000083562 -0.000053388 -0.000465393 3 6 0.000116003 -0.000192764 0.000312125 4 6 0.000135569 0.000073099 -0.000926936 5 1 -0.000056577 0.000054865 -0.000273085 6 1 0.000057221 -0.000141048 0.000087793 7 6 -0.000399010 0.000136872 -0.001803182 8 6 0.000251918 -0.000204264 0.001768138 9 1 0.000048133 0.000096125 -0.000119803 10 6 0.000129452 -0.000044497 0.001305829 11 6 -0.000245255 0.000167383 -0.001065041 12 1 0.000050913 -0.000055822 0.000262257 13 1 0.000045658 -0.000015664 0.000214301 14 1 -0.000023923 0.000037406 -0.000180177 15 8 -0.000090273 -0.000482250 -0.001426502 16 8 -0.000156938 0.001540829 0.000810616 17 16 0.000130228 -0.000378842 0.000847618 18 1 -0.000016045 0.000015169 0.000149156 19 1 -0.000016610 -0.000052944 -0.000149590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001803182 RMS 0.000563642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 73 Maximum DWI gradient std dev = 0.010448539 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 9.34324 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673571 -1.226988 -0.683299 2 6 0 -0.614505 -0.623705 -0.242921 3 6 0 -0.770143 0.752241 -0.000516 4 6 0 0.391712 1.686756 0.195962 5 1 0 -1.616165 -2.542964 -0.256211 6 1 0 0.672736 -1.301265 -1.791527 7 6 0 -1.738463 -1.466531 -0.146515 8 6 0 -2.061198 1.283689 0.158821 9 1 0 0.585420 1.824579 1.282735 10 6 0 -3.177956 0.448384 0.179438 11 6 0 -3.008829 -0.936945 0.075796 12 1 0 -2.192254 2.358755 0.279165 13 1 0 -4.174415 0.870574 0.293640 14 1 0 -3.869553 -1.599221 0.154193 15 8 0 1.606868 1.265718 -0.418958 16 8 0 2.393514 -0.602455 1.211160 17 16 0 2.169137 -0.301402 -0.202965 18 1 0 0.777271 -2.265235 -0.306892 19 1 0 0.224207 2.679388 -0.273436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488968 0.000000 3 C 2.543197 1.405778 0.000000 4 C 3.056542 2.557992 1.503938 0.000000 5 H 2.675274 2.164960 3.411672 4.703888 0.000000 6 H 1.110714 2.124678 3.083263 3.599632 3.022926 7 C 2.482626 1.408166 2.425265 3.820754 1.088897 8 C 3.806788 2.427441 1.405222 2.486084 3.874736 9 H 3.631132 3.124346 2.152717 1.112472 5.127451 10 C 4.287826 2.810523 2.433572 3.778408 3.402520 11 C 3.770998 2.435669 2.805510 4.296735 2.151520 12 H 4.690080 3.414226 2.163679 2.671214 4.964409 13 H 5.371885 3.897913 3.419005 4.639527 4.301071 14 H 4.634645 3.421208 3.893539 5.381243 2.477264 15 O 2.674790 2.921542 2.467576 1.425483 4.992042 16 O 2.633860 3.341105 3.648573 3.205983 4.690019 17 S 1.823224 2.802524 3.128980 2.696507 4.399539 18 H 1.109230 2.153079 3.404925 4.002467 2.410029 19 H 3.953441 3.408049 2.185661 1.110726 5.537168 6 7 8 9 10 6 H 0.000000 7 C 2.923570 0.000000 8 C 4.237953 2.785875 0.000000 9 H 4.385158 4.274879 2.925804 0.000000 10 C 4.666241 2.417702 1.394742 4.156221 0.000000 11 C 4.144098 1.394171 2.415805 4.690558 1.399458 12 H 5.088387 3.875557 1.089690 3.001328 2.151992 13 H 5.706109 3.404358 2.157435 4.954236 1.088217 14 H 4.950454 2.156287 3.403137 5.730863 2.161396 15 O 3.057114 4.327892 3.713335 2.061902 4.890874 16 O 3.530657 4.434314 4.950699 3.027346 5.762811 17 S 2.400514 4.077996 4.532012 3.038956 5.412930 18 H 1.773220 2.644346 4.568222 4.392071 4.821209 19 H 4.283851 4.588772 2.712544 1.811862 4.093554 11 12 13 14 15 11 C 0.000000 12 H 3.401440 0.000000 13 H 2.161752 2.478680 0.000000 14 H 1.088853 4.300527 2.492443 0.000000 15 O 5.138206 4.014403 5.838421 6.207057 0.000000 16 O 5.530483 5.537748 6.793331 6.429365 2.601186 17 S 5.224266 5.131336 6.469991 6.186895 1.678887 18 H 4.030553 5.526556 5.891784 4.716900 3.628831 19 H 4.863368 2.499491 4.789703 5.937022 1.982774 16 17 18 19 16 O 0.000000 17 S 1.463122 0.000000 18 H 2.771562 2.409301 0.000000 19 H 4.204809 3.559891 4.975570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1962505 0.7207885 0.5938660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0113946948 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000062 -0.000079 -0.000008 Rot= 1.000000 -0.000070 -0.000017 0.000022 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.761323496557E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=7.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.50D-05 Max=4.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.26D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=7.81D-08 Max=6.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.66D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.54D-09 Max=3.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108625 -0.000458987 0.000579912 2 6 -0.000069441 -0.000055625 -0.000423496 3 6 0.000121793 -0.000186004 0.000304101 4 6 0.000144486 0.000035379 -0.000808515 5 1 -0.000051467 0.000055566 -0.000249543 6 1 0.000051160 -0.000127158 0.000080774 7 6 -0.000355731 0.000139290 -0.001649155 8 6 0.000258163 -0.000204150 0.001626815 9 1 0.000049090 0.000078710 -0.000106632 10 6 0.000142917 -0.000057944 0.001186637 11 6 -0.000212764 0.000176274 -0.000976833 12 1 0.000050218 -0.000056370 0.000240767 13 1 0.000045454 -0.000017827 0.000193971 14 1 -0.000020343 0.000039210 -0.000165312 15 8 -0.000100025 -0.000459225 -0.001357215 16 8 -0.000230103 0.001492423 0.000750808 17 16 0.000098766 -0.000360584 0.000767317 18 1 -0.000015857 0.000014913 0.000132624 19 1 -0.000014941 -0.000047892 -0.000127025 ------------------------------------------------------------------- Cartesian Forces: Max 0.001649155 RMS 0.000522563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 74 Maximum DWI gradient std dev = 0.011010037 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 9.57125 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674545 -1.230787 -0.678407 2 6 0 -0.615006 -0.624150 -0.246476 3 6 0 -0.768959 0.750589 0.002107 4 6 0 0.393083 1.686894 0.189259 5 1 0 -1.621274 -2.540832 -0.281603 6 1 0 0.677928 -1.314090 -1.785911 7 6 0 -1.741363 -1.465354 -0.160445 8 6 0 -2.058901 1.281965 0.172596 9 1 0 0.591007 1.832331 1.274189 10 6 0 -3.176741 0.448390 0.189459 11 6 0 -3.010579 -0.935930 0.067516 12 1 0 -2.187909 2.356044 0.303805 13 1 0 -4.171975 0.870759 0.313385 14 1 0 -3.872764 -1.597253 0.137588 15 8 0 1.606183 1.262792 -0.427747 16 8 0 2.391805 -0.592776 1.216119 17 16 0 2.169411 -0.302560 -0.200626 18 1 0 0.776184 -2.265994 -0.292969 19 1 0 0.222820 2.676120 -0.286458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489132 0.000000 3 C 2.544141 1.405491 0.000000 4 C 3.056947 2.558717 1.504005 0.000000 5 H 2.672912 2.165059 3.411801 4.706699 0.000000 6 H 1.110637 2.125454 3.090856 3.603933 3.009015 7 C 2.481918 1.408440 2.425365 3.822933 1.088924 8 C 3.809180 2.427700 1.405481 2.485250 3.874480 9 H 3.633497 3.130685 2.153570 1.112385 5.141910 10 C 4.290132 2.811204 2.433894 3.778562 3.402474 11 C 3.771403 2.436097 2.805974 4.298714 2.151223 12 H 4.692946 3.414439 2.163776 2.668783 4.964190 13 H 5.374840 3.898747 3.419335 4.639099 4.301051 14 H 4.634454 3.421611 3.894140 5.383841 2.476948 15 O 2.673708 2.920118 2.467473 1.425542 4.990531 16 O 2.635387 3.343812 3.642648 3.200973 4.705624 17 S 1.823322 2.803301 3.127976 2.695417 4.402921 18 H 1.109300 2.152492 3.402104 4.000579 2.413187 19 H 3.952417 3.405192 2.185077 1.110795 5.533290 6 7 8 9 10 6 H 0.000000 7 C 2.918559 0.000000 8 C 4.250351 2.785589 0.000000 9 H 4.389958 4.286356 2.922058 0.000000 10 C 4.676205 2.417676 1.394524 4.157867 0.000000 11 C 4.145271 1.393974 2.415738 4.700080 1.399580 12 H 5.103902 3.875308 1.089727 2.989698 2.151745 13 H 5.718581 3.404382 2.157312 4.953157 1.088230 14 H 4.948619 2.156175 3.403119 5.742749 2.161434 15 O 3.057219 4.326695 3.713976 2.061927 4.890864 16 O 3.531267 4.442904 4.940888 3.021157 5.757322 17 S 2.400175 4.080178 4.530853 3.037136 5.412709 18 H 1.773316 2.645114 4.565356 4.391645 4.819360 19 H 4.286870 4.585379 2.713052 1.811950 4.092223 11 12 13 14 15 11 C 0.000000 12 H 3.401429 0.000000 13 H 2.161810 2.478444 0.000000 14 H 1.088862 4.300573 2.492291 0.000000 15 O 5.137524 4.015657 5.838671 6.206313 0.000000 16 O 5.533787 5.522829 6.785284 6.435606 2.600507 17 S 5.225452 5.129216 6.469471 6.188578 1.679029 18 H 4.029714 5.523154 5.889921 4.716494 3.627588 19 H 4.860769 2.502493 4.788879 5.934252 1.982713 16 17 18 19 16 O 0.000000 17 S 1.463165 0.000000 18 H 2.772586 2.409291 0.000000 19 H 4.200942 3.559370 4.973002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959241 0.7205906 0.5940590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0121026185 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000072 -0.000086 0.000001 Rot= 1.000000 -0.000081 -0.000017 0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.763917566161E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.56D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=2.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=7.68D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.66D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095746 -0.000419932 0.000512056 2 6 -0.000056384 -0.000057109 -0.000383359 3 6 0.000126031 -0.000178899 0.000293829 4 6 0.000151496 0.000003075 -0.000698027 5 1 -0.000046519 0.000055753 -0.000226669 6 1 0.000045478 -0.000114109 0.000073925 7 6 -0.000314732 0.000139620 -0.001500027 8 6 0.000260950 -0.000201949 0.001488762 9 1 0.000049474 0.000062925 -0.000094083 10 6 0.000153175 -0.000068630 0.001072305 11 6 -0.000182395 0.000182222 -0.000890649 12 1 0.000049141 -0.000056468 0.000219729 13 1 0.000044856 -0.000019469 0.000174537 14 1 -0.000016927 0.000040460 -0.000150765 15 8 -0.000107573 -0.000435018 -0.001283389 16 8 -0.000293593 0.001436655 0.000689661 17 16 0.000070429 -0.000340842 0.000691345 18 1 -0.000015425 0.000014495 0.000117130 19 1 -0.000013228 -0.000042778 -0.000106312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500027 RMS 0.000482707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 74 Maximum DWI gradient std dev = 0.011644443 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22801 NET REACTION COORDINATE UP TO THIS POINT = 9.79927 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675489 -1.234573 -0.673709 2 6 0 -0.615423 -0.624654 -0.249982 3 6 0 -0.767633 0.748873 0.004864 4 6 0 0.394631 1.686771 0.182977 5 1 0 -1.626304 -2.538487 -0.306773 6 1 0 0.682972 -1.326646 -1.780421 7 6 0 -1.744148 -1.464081 -0.174237 8 6 0 -2.056380 1.280118 0.186318 9 1 0 0.597087 1.839065 1.266044 10 6 0 -3.175337 0.448303 0.199328 11 6 0 -3.012209 -0.934777 0.059290 12 1 0 -2.183289 2.353104 0.328348 13 1 0 -4.169314 0.870757 0.332784 14 1 0 -3.875886 -1.594989 0.121085 15 8 0 1.605389 1.259784 -0.436794 16 8 0 2.389523 -0.582645 1.221113 17 16 0 2.169612 -0.303750 -0.198351 18 1 0 0.775033 -2.266752 -0.279517 19 1 0 0.221529 2.672875 -0.298302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489295 0.000000 3 C 2.545019 1.405237 0.000000 4 C 3.057294 2.559364 1.504072 0.000000 5 H 2.670783 2.165148 3.411916 4.709229 0.000000 6 H 1.110560 2.126233 3.098270 3.608151 2.995489 7 C 2.481288 1.408686 2.425454 3.824898 1.088945 8 C 3.811355 2.427936 1.405709 2.484519 3.874255 9 H 3.635388 3.136627 2.154426 1.112302 5.155597 10 C 4.292217 2.811810 2.434173 3.778722 3.402434 11 C 3.771774 2.436475 2.806379 4.300508 2.150959 12 H 4.695547 3.414632 2.163858 2.666609 4.963998 13 H 5.377505 3.899489 3.419623 4.638740 4.301033 14 H 4.634287 3.421968 3.894668 5.386195 2.476666 15 O 2.672576 2.918563 2.467250 1.425612 4.988748 16 O 2.636906 3.345980 3.635909 3.194929 4.720870 17 S 1.823403 2.803937 3.126774 2.694094 4.406220 18 H 1.109364 2.151912 3.399218 3.998618 2.416816 19 H 3.951603 3.402429 2.184522 1.110854 5.529273 6 7 8 9 10 6 H 0.000000 7 C 2.913697 0.000000 8 C 4.262316 2.785340 0.000000 9 H 4.394321 4.297274 2.918753 0.000000 10 C 4.685766 2.417657 1.394327 4.159721 0.000000 11 C 4.146379 1.393799 2.415678 4.709296 1.399690 12 H 5.118879 3.875092 1.089760 2.978926 2.151528 13 H 5.730524 3.404404 2.157201 4.952491 1.088241 14 H 4.946810 2.156075 3.403101 5.754229 2.161466 15 O 3.057092 4.325249 3.714463 2.062012 4.890654 16 O 3.532004 4.450974 4.930187 3.013226 5.751049 17 S 2.399866 4.082213 4.529417 3.034625 5.412228 18 H 1.773410 2.646061 4.562257 4.390690 4.817285 19 H 4.290196 4.581887 2.713577 1.812032 4.090850 11 12 13 14 15 11 C 0.000000 12 H 3.401420 0.000000 13 H 2.161861 2.478238 0.000000 14 H 1.088870 4.300614 2.492152 0.000000 15 O 5.136575 4.016824 5.838732 6.205267 0.000000 16 O 5.536473 5.506929 6.776418 6.441293 2.599628 17 S 5.226455 5.126796 6.468659 6.190103 1.679239 18 H 4.028914 5.519442 5.887736 4.716227 3.626387 19 H 4.857992 2.505613 4.788047 5.931219 1.982694 16 17 18 19 16 O 0.000000 17 S 1.463223 0.000000 18 H 2.773929 2.409318 0.000000 19 H 4.196098 3.558837 4.970577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1956361 0.7204711 0.5943461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0204471411 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000083 -0.000093 0.000010 Rot= 1.000000 -0.000092 -0.000017 0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766293926487E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=6.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.24D-04 Max=7.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.62D-05 Max=4.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.92D-07 Max=2.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=7.45D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.65D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084296 -0.000382535 0.000448158 2 6 -0.000044558 -0.000057693 -0.000345016 3 6 0.000128481 -0.000171308 0.000281340 4 6 0.000156456 -0.000024035 -0.000595796 5 1 -0.000041747 0.000055449 -0.000204491 6 1 0.000040173 -0.000101767 0.000067214 7 6 -0.000276147 0.000138003 -0.001355873 8 6 0.000260133 -0.000197703 0.001354076 9 1 0.000049279 0.000048760 -0.000082272 10 6 0.000160137 -0.000076724 0.000962912 11 6 -0.000154236 0.000185297 -0.000806568 12 1 0.000047677 -0.000056112 0.000199179 13 1 0.000043881 -0.000020635 0.000155998 14 1 -0.000013695 0.000041156 -0.000136550 15 8 -0.000113059 -0.000409848 -0.001205206 16 8 -0.000346391 0.001373474 0.000627513 17 16 0.000045584 -0.000319968 0.000620270 18 1 -0.000014790 0.000013914 0.000102587 19 1 -0.000011473 -0.000037724 -0.000087474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373474 RMS 0.000443963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 74 Maximum DWI gradient std dev = 0.012363451 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22801 NET REACTION COORDINATE UP TO THIS POINT = 10.02728 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676406 -1.238347 -0.669220 2 6 0 -0.615752 -0.625216 -0.253436 3 6 0 -0.766162 0.747091 0.007748 4 6 0 0.396361 1.686389 0.177131 5 1 0 -1.631244 -2.535939 -0.331678 6 1 0 0.687867 -1.338918 -1.775080 7 6 0 -1.746814 -1.462718 -0.187870 8 6 0 -2.053640 1.278152 0.199966 9 1 0 0.603659 1.844761 1.258329 10 6 0 -3.173747 0.448128 0.209033 11 6 0 -3.013715 -0.933488 0.051135 12 1 0 -2.178402 2.349941 0.352753 13 1 0 -4.166438 0.870581 0.351814 14 1 0 -3.878911 -1.592437 0.104719 15 8 0 1.604486 1.256693 -0.446084 16 8 0 2.386650 -0.572067 1.226126 17 16 0 2.169739 -0.304972 -0.196143 18 1 0 0.773829 -2.267518 -0.266564 19 1 0 0.220351 2.669681 -0.308937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489456 0.000000 3 C 2.545831 1.405015 0.000000 4 C 3.057584 2.559938 1.504138 0.000000 5 H 2.668881 2.165227 3.412017 4.711488 0.000000 6 H 1.110483 2.127015 3.105497 3.612283 2.982372 7 C 2.480733 1.408904 2.425531 3.826657 1.088963 8 C 3.813319 2.428148 1.405906 2.483885 3.874061 9 H 3.636797 3.142162 2.155282 1.112224 5.168505 10 C 4.294089 2.812344 2.434411 3.778886 3.402402 11 C 3.772113 2.436805 2.806727 4.302121 2.150725 12 H 4.697890 3.414806 2.163926 2.664685 4.963834 13 H 5.379890 3.900141 3.419869 4.638447 4.301017 14 H 4.634142 3.422280 3.895125 5.388311 2.476418 15 O 2.671395 2.916874 2.466907 1.425693 4.986691 16 O 2.638409 3.347588 3.628340 3.187831 4.735717 17 S 1.823467 2.804425 3.125368 2.692531 4.409427 18 H 1.109421 2.151340 3.396276 3.996590 2.420881 19 H 3.951009 3.399778 2.183998 1.110902 5.525160 6 7 8 9 10 6 H 0.000000 7 C 2.908992 0.000000 8 C 4.273842 2.785126 0.000000 9 H 4.398235 4.307625 2.915891 0.000000 10 C 4.694923 2.417644 1.394153 4.161779 0.000000 11 C 4.147426 1.393644 2.415625 4.718196 1.399787 12 H 5.133308 3.874908 1.089790 2.969030 2.151339 13 H 5.741937 3.404426 2.157101 4.952234 1.088250 14 H 4.945036 2.155985 3.403082 5.765291 2.161491 15 O 3.056733 4.323550 3.714798 2.062159 4.890241 16 O 3.532868 4.458494 4.918586 3.003523 5.743978 17 S 2.399589 4.084095 4.527705 3.031410 5.411484 18 H 1.773501 2.647175 4.558948 4.389202 4.815006 19 H 4.293834 4.578331 2.714105 1.812110 4.089436 11 12 13 14 15 11 C 0.000000 12 H 3.401415 0.000000 13 H 2.161907 2.478063 0.000000 14 H 1.088876 4.300651 2.492024 0.000000 15 O 5.135357 4.017906 5.838602 6.203915 0.000000 16 O 5.538517 5.490046 6.766728 6.446391 2.598544 17 S 5.227271 5.124078 6.467559 6.191466 1.679518 18 H 4.028158 5.515447 5.885261 4.716097 3.625229 19 H 4.855065 2.508801 4.787198 5.927960 1.982718 16 17 18 19 16 O 0.000000 17 S 1.463297 0.000000 18 H 2.775585 2.409380 0.000000 19 H 4.190251 3.558285 4.968306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1953871 0.7204333 0.5947275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0365838263 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000095 -0.000100 0.000019 Rot= 1.000000 -0.000103 -0.000017 0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768460035525E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.26D-04 Max=7.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.68D-05 Max=4.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.81D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.70D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=7.00D-08 Max=4.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.64D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.51D-09 Max=3.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074100 -0.000346390 0.000388121 2 6 -0.000034082 -0.000057318 -0.000308480 3 6 0.000128960 -0.000163076 0.000266694 4 6 0.000159199 -0.000046109 -0.000502140 5 1 -0.000037162 0.000054679 -0.000183038 6 1 0.000035235 -0.000090042 0.000060626 7 6 -0.000240027 0.000134589 -0.001216755 8 6 0.000255698 -0.000191455 0.001222868 9 1 0.000048484 0.000036224 -0.000071310 10 6 0.000163802 -0.000082456 0.000858498 11 6 -0.000128367 0.000185603 -0.000724671 12 1 0.000045824 -0.000055311 0.000179148 13 1 0.000042542 -0.000021368 0.000138362 14 1 -0.000010660 0.000041312 -0.000122687 15 8 -0.000116522 -0.000383801 -0.001122762 16 8 -0.000387745 0.001302763 0.000564703 17 16 0.000024395 -0.000298175 0.000554418 18 1 -0.000013990 0.000013180 0.000088937 19 1 -0.000009684 -0.000032847 -0.000070532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302763 RMS 0.000406190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 74 Maximum DWI gradient std dev = 0.013186747 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22801 NET REACTION COORDINATE UP TO THIS POINT = 10.25529 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677301 -1.242106 -0.664954 2 6 0 -0.615991 -0.625837 -0.256837 3 6 0 -0.764547 0.745245 0.010753 4 6 0 0.398278 1.685752 0.171732 5 1 0 -1.636085 -2.533197 -0.356276 6 1 0 0.692613 -1.350880 -1.769912 7 6 0 -1.749354 -1.461270 -0.201321 8 6 0 -2.050684 1.276072 0.213517 9 1 0 0.610721 1.849406 1.251069 10 6 0 -3.171973 0.447871 0.218563 11 6 0 -3.015091 -0.932069 0.043069 12 1 0 -2.173255 2.346564 0.376977 13 1 0 -4.163355 0.870242 0.370450 14 1 0 -3.881830 -1.589608 0.088525 15 8 0 1.603472 1.253521 -0.455601 16 8 0 2.383175 -0.561051 1.231145 17 16 0 2.169793 -0.306224 -0.194000 18 1 0 0.772585 -2.268306 -0.254145 19 1 0 0.219305 2.666558 -0.318346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489615 0.000000 3 C 2.546580 1.404826 0.000000 4 C 3.057818 2.560441 1.504204 0.000000 5 H 2.667200 2.165295 3.412106 4.713487 0.000000 6 H 1.110405 2.127799 3.112526 3.616317 2.969692 7 C 2.480251 1.409093 2.425598 3.828216 1.088976 8 C 3.815080 2.428340 1.406073 2.483344 3.873898 9 H 3.637722 3.147289 2.156135 1.112153 5.180628 10 C 4.295758 2.812809 2.434608 3.779052 3.402376 11 C 3.772423 2.437089 2.807022 4.303560 2.150522 12 H 4.699984 3.414961 2.163979 2.663002 4.963697 13 H 5.382009 3.900709 3.420073 4.638215 4.301002 14 H 4.634022 3.422547 3.895515 5.390197 2.476202 15 O 2.670163 2.915048 2.466444 1.425785 4.984358 16 O 2.639892 3.348624 3.619934 3.179670 4.750128 17 S 1.823514 2.804762 3.123757 2.690724 4.412533 18 H 1.109473 2.150781 3.393293 3.994503 2.425343 19 H 3.950640 3.397259 2.183510 1.110940 5.520993 6 7 8 9 10 6 H 0.000000 7 C 2.904456 0.000000 8 C 4.284921 2.784947 0.000000 9 H 4.401689 4.317403 2.913469 0.000000 10 C 4.703675 2.417636 1.393998 4.164030 0.000000 11 C 4.148417 1.393510 2.415578 4.726772 1.399873 12 H 5.147177 3.874755 1.089815 2.960021 2.151179 13 H 5.752821 3.404448 2.157012 4.952378 1.088257 14 H 4.943309 2.155906 3.403063 5.775927 2.161510 15 O 3.056138 4.321596 3.714981 2.062367 4.889626 16 O 3.533861 4.465440 4.906088 2.992038 5.736107 17 S 2.399347 4.085816 4.525721 3.027486 5.410483 18 H 1.773589 2.648448 4.555455 4.387189 4.812547 19 H 4.297775 4.574744 2.714624 1.812184 4.087984 11 12 13 14 15 11 C 0.000000 12 H 3.401414 0.000000 13 H 2.161946 2.477916 0.000000 14 H 1.088880 4.300684 2.491907 0.000000 15 O 5.133867 4.018905 5.838283 6.202257 0.000000 16 O 5.539897 5.472192 6.756216 6.450875 2.597252 17 S 5.227896 5.121071 6.466176 6.192659 1.679868 18 H 4.027450 5.511200 5.882525 4.716103 3.624117 19 H 4.852015 2.512014 4.786324 5.924508 1.982784 16 17 18 19 16 O 0.000000 17 S 1.463389 0.000000 18 H 2.777555 2.409476 0.000000 19 H 4.183386 3.557710 4.966199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1951779 0.7204795 0.5952025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0606078530 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000106 -0.000107 0.000029 Rot= 1.000000 -0.000113 -0.000017 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770422653764E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.27D-04 Max=8.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.75D-05 Max=4.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.79D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.69D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.83D-08 Max=4.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.58D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.47D-09 Max=3.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064953 -0.000311220 0.000331875 2 6 -0.000025006 -0.000055937 -0.000273712 3 6 0.000127358 -0.000154084 0.000249950 4 6 0.000159553 -0.000063242 -0.000417346 5 1 -0.000032771 0.000053469 -0.000162337 6 1 0.000030657 -0.000078877 0.000054159 7 6 -0.000206413 0.000129515 -0.001082709 8 6 0.000247689 -0.000183279 0.001095262 9 1 0.000047065 0.000025330 -0.000061300 10 6 0.000164229 -0.000086054 0.000759049 11 6 -0.000104825 0.000183236 -0.000645029 12 1 0.000043595 -0.000054084 0.000159665 13 1 0.000040862 -0.000021713 0.000121645 14 1 -0.000007830 0.000040946 -0.000109199 15 8 -0.000117944 -0.000356831 -0.001036108 16 8 -0.000417153 0.001224355 0.000501556 17 16 0.000006918 -0.000275587 0.000493931 18 1 -0.000013057 0.000012309 0.000076150 19 1 -0.000007881 -0.000028252 -0.000055503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224355 RMS 0.000369224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.014143061 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22801 NET REACTION COORDINATE UP TO THIS POINT = 10.48331 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678179 -1.245844 -0.660926 2 6 0 -0.616138 -0.626514 -0.260183 3 6 0 -0.762788 0.743334 0.013867 4 6 0 0.400382 1.684866 0.166782 5 1 0 -1.640817 -2.530275 -0.380526 6 1 0 0.697210 -1.362502 -1.764944 7 6 0 -1.751764 -1.459743 -0.214570 8 6 0 -2.047521 1.273883 0.226953 9 1 0 0.618261 1.853004 1.244278 10 6 0 -3.170022 0.447537 0.227910 11 6 0 -3.016334 -0.930526 0.035110 12 1 0 -2.167862 2.342984 0.400981 13 1 0 -4.160075 0.869753 0.388677 14 1 0 -3.884634 -1.586515 0.072539 15 8 0 1.602350 1.250266 -0.465326 16 8 0 2.379092 -0.549609 1.236154 17 16 0 2.169774 -0.307504 -0.191919 18 1 0 0.771312 -2.269127 -0.242298 19 1 0 0.218408 2.663527 -0.326529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489772 0.000000 3 C 2.547265 1.404668 0.000000 4 C 3.057996 2.560877 1.504271 0.000000 5 H 2.665732 2.165354 3.412183 4.715236 0.000000 6 H 1.110327 2.128583 3.119344 3.620238 2.957478 7 C 2.479841 1.409255 2.425656 3.829587 1.088985 8 C 3.816647 2.428511 1.406210 2.482893 3.873765 9 H 3.638167 3.152008 2.156983 1.112088 5.191970 10 C 4.297234 2.813209 2.434766 3.779220 3.402356 11 C 3.772707 2.437327 2.807264 4.304831 2.150348 12 H 4.701838 3.415099 2.164017 2.661549 4.963585 13 H 5.383876 3.901195 3.420237 4.638040 4.300991 14 H 4.633928 3.422773 3.895839 5.391862 2.476018 15 O 2.668880 2.913086 2.465863 1.425890 4.981748 16 O 2.641356 3.349080 3.610692 3.170446 4.764069 17 S 1.823542 2.804947 3.121943 2.688671 4.415527 18 H 1.109518 2.150236 3.390280 3.992368 2.430158 19 H 3.950493 3.394884 2.183062 1.110967 5.516812 6 7 8 9 10 6 H 0.000000 7 C 2.900102 0.000000 8 C 4.295547 2.784803 0.000000 9 H 4.404671 4.326610 2.911481 0.000000 10 C 4.712026 2.417636 1.393864 4.166465 0.000000 11 C 4.149362 1.393394 2.415538 4.735019 1.399947 12 H 5.160474 3.874632 1.089837 2.951899 2.151045 13 H 5.763181 3.404470 2.156933 4.952911 1.088263 14 H 4.941641 2.155837 3.403043 5.786132 2.161522 15 O 3.055297 4.319388 3.715018 2.062636 4.888812 16 O 3.534984 4.471791 4.892699 2.978782 5.727436 17 S 2.399140 4.087374 4.523473 3.022855 5.409229 18 H 1.773672 2.649865 4.551805 4.384666 4.809935 19 H 4.301999 4.571157 2.715122 1.812254 4.086499 11 12 13 14 15 11 C 0.000000 12 H 3.401417 0.000000 13 H 2.161980 2.477796 0.000000 14 H 1.088883 4.300714 2.491799 0.000000 15 O 5.132108 4.019828 5.837778 6.200291 0.000000 16 O 5.540598 5.453384 6.744887 6.454721 2.595749 17 S 5.228328 5.117783 6.464519 6.193679 1.680288 18 H 4.026794 5.506734 5.879563 4.716239 3.623050 19 H 4.848872 2.515215 4.785422 5.920901 1.982893 16 17 18 19 16 O 0.000000 17 S 1.463497 0.000000 18 H 2.779842 2.409605 0.000000 19 H 4.175497 3.557102 4.964260 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1950085 0.7206113 0.5957700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0925474728 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000118 -0.000113 0.000038 Rot= 1.000000 -0.000124 -0.000017 0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772187746970E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.82D-05 Max=4.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.67D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.36D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.50D-09 Max=3.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056757 -0.000276792 0.000279416 2 6 -0.000017392 -0.000053549 -0.000240709 3 6 0.000123597 -0.000144186 0.000231200 4 6 0.000157328 -0.000075513 -0.000341628 5 1 -0.000028580 0.000051851 -0.000142396 6 1 0.000026419 -0.000068241 0.000047824 7 6 -0.000175282 0.000122912 -0.000953750 8 6 0.000236254 -0.000173275 0.000971323 9 1 0.000045001 0.000016093 -0.000052324 10 6 0.000161509 -0.000087784 0.000664612 11 6 -0.000083629 0.000178347 -0.000567718 12 1 0.000041006 -0.000052452 0.000140761 13 1 0.000038875 -0.000021723 0.000105819 14 1 -0.000005210 0.000040078 -0.000096099 15 8 -0.000117205 -0.000328895 -0.000945298 16 8 -0.000434333 0.001138046 0.000438378 17 16 -0.000007003 -0.000252202 0.000438791 18 1 -0.000012016 0.000011324 0.000064204 19 1 -0.000006096 -0.000024038 -0.000042407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138046 RMS 0.000332885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.015277597 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22801 NET REACTION COORDINATE UP TO THIS POINT = 10.71132 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679044 -1.249557 -0.657156 2 6 0 -0.616191 -0.627245 -0.263476 3 6 0 -0.760887 0.741361 0.017079 4 6 0 0.402674 1.683740 0.162274 5 1 0 -1.645432 -2.527185 -0.404393 6 1 0 0.701662 -1.373746 -1.760206 7 6 0 -1.754040 -1.458144 -0.227598 8 6 0 -2.044157 1.271590 0.240255 9 1 0 0.626262 1.855576 1.237956 10 6 0 -3.167898 0.447132 0.237071 11 6 0 -3.017441 -0.928868 0.027278 12 1 0 -2.162235 2.339210 0.424729 13 1 0 -4.156608 0.869124 0.406484 14 1 0 -3.887315 -1.583175 0.056797 15 8 0 1.601122 1.246930 -0.475235 16 8 0 2.374396 -0.537761 1.241140 17 16 0 2.169684 -0.308813 -0.189896 18 1 0 0.770020 -2.269992 -0.231069 19 1 0 0.217679 2.660601 -0.333509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489928 0.000000 3 C 2.547890 1.404539 0.000000 4 C 3.058116 2.561250 1.504338 0.000000 5 H 2.664471 2.165402 3.412250 4.716751 0.000000 6 H 1.110250 2.129366 3.125935 3.624023 2.945760 7 C 2.479501 1.409391 2.425704 3.830777 1.088990 8 C 3.818030 2.428664 1.406319 2.482525 3.873660 9 H 3.638143 3.156325 2.157822 1.112031 5.202547 10 C 4.298529 2.813547 2.434886 3.779389 3.402343 11 C 3.772968 2.437523 2.807455 4.305942 2.150201 12 H 4.703465 3.415221 2.164042 2.660316 4.963499 13 H 5.385505 3.901605 3.420363 4.637919 4.300981 14 H 4.633860 3.422957 3.896100 5.393317 2.475862 15 O 2.667540 2.910987 2.465169 1.426008 4.978862 16 O 2.642801 3.348952 3.600622 3.160175 4.777509 17 S 1.823551 2.804979 3.119928 2.686376 4.418403 18 H 1.109556 2.149709 3.387256 3.990196 2.435281 19 H 3.950561 3.392665 2.182656 1.110982 5.512651 6 7 8 9 10 6 H 0.000000 7 C 2.895942 0.000000 8 C 4.305714 2.784691 0.000000 9 H 4.407174 4.335254 2.909911 0.000000 10 C 4.719979 2.417641 1.393749 4.169069 0.000000 11 C 4.150270 1.393297 2.415504 4.742936 1.400010 12 H 5.173189 3.874539 1.089855 2.944649 2.150937 13 H 5.773023 3.404493 2.156863 4.953814 1.088267 14 H 4.940048 2.155777 3.403024 5.795905 2.161529 15 O 3.054197 4.316927 3.714915 2.062966 4.887802 16 O 3.536239 4.477530 4.878436 2.963789 5.717971 17 S 2.398967 4.088764 4.520969 3.017531 5.407729 18 H 1.773750 2.651412 4.548027 4.381668 4.807194 19 H 4.306466 4.567598 2.715596 1.812322 4.084989 11 12 13 14 15 11 C 0.000000 12 H 3.401423 0.000000 13 H 2.162007 2.477702 0.000000 14 H 1.088885 4.300741 2.491700 0.000000 15 O 5.130082 4.020680 5.837090 6.198023 0.000000 16 O 5.540607 5.433646 6.732755 6.457908 2.594035 17 S 5.228566 5.114226 6.462598 6.194521 1.680779 18 H 4.026191 5.502085 5.876409 4.716498 3.622029 19 H 4.845664 2.518375 4.784492 5.917174 1.983044 16 17 18 19 16 O 0.000000 17 S 1.463622 0.000000 18 H 2.782453 2.409767 0.000000 19 H 4.166589 3.556454 4.962492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1948773 0.7208297 0.5964281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1323702868 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000130 -0.000119 0.000046 Rot= 1.000000 -0.000134 -0.000017 0.000030 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773760399585E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.31D-04 Max=8.13D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.89D-05 Max=4.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.66D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.60D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.42D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.51D-09 Max=3.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049339 -0.000242983 0.000230704 2 6 -0.000011252 -0.000050158 -0.000209432 3 6 0.000117644 -0.000133282 0.000210517 4 6 0.000152341 -0.000082977 -0.000275135 5 1 -0.000024590 0.000049861 -0.000123224 6 1 0.000022505 -0.000058116 0.000041638 7 6 -0.000146597 0.000114908 -0.000829838 8 6 0.000221560 -0.000161545 0.000851117 9 1 0.000042262 0.000008519 -0.000044440 10 6 0.000155782 -0.000087921 0.000575126 11 6 -0.000064758 0.000171080 -0.000492771 12 1 0.000038080 -0.000050448 0.000122450 13 1 0.000036614 -0.000021447 0.000090887 14 1 -0.000002801 0.000038736 -0.000083401 15 8 -0.000114162 -0.000299839 -0.000850420 16 8 -0.000439190 0.001043613 0.000375519 17 16 -0.000017510 -0.000227987 0.000388855 18 1 -0.000010896 0.000010251 0.000053097 19 1 -0.000004372 -0.000020264 -0.000031248 ------------------------------------------------------------------- Cartesian Forces: Max 0.001043613 RMS 0.000296980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.016659092 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22801 NET REACTION COORDINATE UP TO THIS POINT = 10.93933 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679899 -1.253233 -0.653661 2 6 0 -0.616149 -0.628027 -0.266719 3 6 0 -0.758848 0.739330 0.020375 4 6 0 0.405149 1.682388 0.158190 5 1 0 -1.649920 -2.523940 -0.427843 6 1 0 0.705975 -1.384569 -1.755730 7 6 0 -1.756177 -1.456479 -0.240389 8 6 0 -2.040603 1.269200 0.253408 9 1 0 0.634696 1.857165 1.232091 10 6 0 -3.165608 0.446659 0.246047 11 6 0 -3.018409 -0.927104 0.019591 12 1 0 -2.156390 2.335254 0.448192 13 1 0 -4.152964 0.868365 0.423873 14 1 0 -3.889866 -1.579606 0.041337 15 8 0 1.599794 1.243515 -0.485302 16 8 0 2.369086 -0.525532 1.246090 17 16 0 2.169524 -0.310149 -0.187921 18 1 0 0.768720 -2.270913 -0.220507 19 1 0 0.217131 2.657786 -0.339340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490083 0.000000 3 C 2.548456 1.404440 0.000000 4 C 3.058179 2.561564 1.504407 0.000000 5 H 2.663409 2.165440 3.412307 4.718044 0.000000 6 H 1.110173 2.130146 3.132284 3.627645 2.934569 7 C 2.479228 1.409500 2.425745 3.831799 1.088992 8 C 3.819238 2.428801 1.406401 2.482236 3.873584 9 H 3.637675 3.160257 2.158651 1.111982 5.212383 10 C 4.299655 2.813826 2.434969 3.779556 3.402337 11 C 3.773210 2.437678 2.807600 4.306902 2.150080 12 H 4.704876 3.415329 2.164053 2.659289 4.963438 13 H 5.386913 3.901944 3.420451 4.637846 4.300975 14 H 4.633821 3.423102 3.896303 5.394572 2.475733 15 O 2.666140 2.908754 2.464367 1.426138 4.975707 16 O 2.644230 3.348241 3.589738 3.148886 4.790417 17 S 1.823542 2.804859 3.117717 2.683843 4.421153 18 H 1.109588 2.149203 3.384236 3.988005 2.440662 19 H 3.950825 3.390604 2.182293 1.110985 5.508539 6 7 8 9 10 6 H 0.000000 7 C 2.891993 0.000000 8 C 4.315417 2.784612 0.000000 9 H 4.409194 4.343352 2.908737 0.000000 10 C 4.727543 2.417653 1.393651 4.171824 0.000000 11 C 4.151154 1.393218 2.415476 4.750524 1.400062 12 H 5.185315 3.874474 1.089870 2.938236 2.150854 13 H 5.782359 3.404517 2.156802 4.955061 1.088270 14 H 4.938547 2.155727 3.403005 5.805252 2.161529 15 O 3.052822 4.314220 3.714680 2.063352 4.886604 16 O 3.537626 4.482642 4.863316 2.947125 5.707720 17 S 2.398829 4.089983 4.518218 3.011541 5.405989 18 H 1.773824 2.653074 4.544150 4.378245 4.804352 19 H 4.311121 4.564089 2.716042 1.812388 4.083464 11 12 13 14 15 11 C 0.000000 12 H 3.401433 0.000000 13 H 2.162029 2.477632 0.000000 14 H 1.088885 4.300767 2.491610 0.000000 15 O 5.127797 4.021471 5.836229 6.195460 0.000000 16 O 5.539915 5.413009 6.719831 6.460416 2.592114 17 S 5.228609 5.110414 6.460422 6.195183 1.681338 18 H 4.025645 5.497290 5.873097 4.716873 3.621050 19 H 4.842415 2.521475 4.783540 5.913360 1.983236 16 17 18 19 16 O 0.000000 17 S 1.463763 0.000000 18 H 2.785396 2.409962 0.000000 19 H 4.156682 3.555756 4.960892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1947799 0.7211355 0.5971745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1799790109 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000142 -0.000124 0.000053 Rot= 1.000000 -0.000144 -0.000018 0.000031 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775144745467E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.33D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.96D-05 Max=4.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.73D-06 Max=5.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.64D-07 Max=2.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=7.23D-08 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.56D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042545 -0.000209664 0.000185743 2 6 -0.000006514 -0.000045688 -0.000179835 3 6 0.000109560 -0.000121340 0.000187948 4 6 0.000144397 -0.000085701 -0.000217894 5 1 -0.000020804 0.000047544 -0.000104819 6 1 0.000018902 -0.000048493 0.000035622 7 6 -0.000120402 0.000105608 -0.000710886 8 6 0.000203704 -0.000148224 0.000734650 9 1 0.000038823 0.000002609 -0.000037663 10 6 0.000147241 -0.000086638 0.000490529 11 6 -0.000048094 0.000161503 -0.000420199 12 1 0.000034847 -0.000048107 0.000104735 13 1 0.000034123 -0.000020944 0.000076835 14 1 -0.000000604 0.000036947 -0.000071114 15 8 -0.000108634 -0.000269539 -0.000751625 16 8 -0.000431800 0.000940824 0.000313363 17 16 -0.000024813 -0.000202842 0.000343816 18 1 -0.000009721 0.000009117 0.000042811 19 1 -0.000002756 -0.000016971 -0.000022016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940824 RMS 0.000261319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.018391263 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 11.16735 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680751 -1.256862 -0.650468 2 6 0 -0.616012 -0.628854 -0.269920 3 6 0 -0.756675 0.737245 0.023736 4 6 0 0.407800 1.680828 0.154495 5 1 0 -1.654274 -2.520555 -0.450852 6 1 0 0.710159 -1.394919 -1.751554 7 6 0 -1.758173 -1.454754 -0.252929 8 6 0 -2.036868 1.266718 0.266403 9 1 0 0.643526 1.857843 1.226649 10 6 0 -3.163155 0.446120 0.254849 11 6 0 -3.019234 -0.925243 0.012074 12 1 0 -2.150341 2.331125 0.471351 13 1 0 -4.149152 0.867482 0.440860 14 1 0 -3.892277 -1.575830 0.026197 15 8 0 1.598378 1.240022 -0.495497 16 8 0 2.363158 -0.512956 1.250994 17 16 0 2.169297 -0.311511 -0.185981 18 1 0 0.767420 -2.271902 -0.210672 19 1 0 0.216774 2.655082 -0.344110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490237 0.000000 3 C 2.548963 1.404367 0.000000 4 C 3.058184 2.561825 1.504476 0.000000 5 H 2.662538 2.165469 3.412357 4.719132 0.000000 6 H 1.110096 2.130921 3.138372 3.631069 2.923940 7 C 2.479022 1.409586 2.425779 3.832663 1.088990 8 C 3.820283 2.428923 1.406458 2.482018 3.873534 9 H 3.636804 3.163829 2.159468 1.111942 5.221519 10 C 4.300624 2.814052 2.435019 3.779722 3.402336 11 C 3.773436 2.437794 2.807700 4.307720 2.149984 12 H 4.706083 3.415425 2.164051 2.658453 4.963400 13 H 5.388117 3.902218 3.420505 4.637817 4.300972 14 H 4.633811 3.423209 3.896450 5.395641 2.475629 15 O 2.664673 2.906390 2.463465 1.426281 4.972291 16 O 2.645647 3.346949 3.578062 3.136626 4.802759 17 S 1.823515 2.804585 3.115314 2.681083 4.423769 18 H 1.109612 2.148721 3.381239 3.985818 2.446245 19 H 3.951258 3.388698 2.181974 1.110977 5.504492 6 7 8 9 10 6 H 0.000000 7 C 2.888272 0.000000 8 C 4.324652 2.784562 0.000000 9 H 4.410736 4.350932 2.907923 0.000000 10 C 4.734727 2.417672 1.393570 4.174707 0.000000 11 C 4.152029 1.393156 2.415454 4.757790 1.400104 12 H 5.196842 3.874437 1.089882 2.932604 2.150793 13 H 5.791203 3.404542 2.156749 4.956615 1.088272 14 H 4.937160 2.155684 3.402986 5.814181 2.161523 15 O 3.051151 4.311275 3.714327 2.063791 4.885233 16 O 3.539146 4.487108 4.847359 2.928894 5.696690 17 S 2.398723 4.091028 4.515228 3.004929 5.404016 18 H 1.773892 2.654832 4.540205 4.374476 4.801435 19 H 4.315882 4.560646 2.716466 1.812454 4.081935 11 12 13 14 15 11 C 0.000000 12 H 3.401448 0.000000 13 H 2.162045 2.477584 0.000000 14 H 1.088883 4.300790 2.491526 0.000000 15 O 5.125265 4.022213 5.835208 6.192615 0.000000 16 O 5.538506 5.391504 6.706125 6.462221 2.589991 17 S 5.228455 5.106357 6.457999 6.195660 1.681963 18 H 4.025152 5.492390 5.869660 4.717351 3.620114 19 H 4.839147 2.524512 4.782573 5.909488 1.983468 16 17 18 19 16 O 0.000000 17 S 1.463920 0.000000 18 H 2.788681 2.410188 0.000000 19 H 4.145816 3.555000 4.959455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1947074 0.7215291 0.5980069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2352175426 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000154 -0.000128 0.000059 Rot= 1.000000 -0.000154 -0.000018 0.000032 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776343927657E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=6.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.35D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.03D-05 Max=4.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.43D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.98D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=7.67D-08 Max=7.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.59D-08 Max=1.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036250 -0.000176744 0.000144448 2 6 -0.000003171 -0.000040176 -0.000151884 3 6 0.000099318 -0.000108236 0.000163558 4 6 0.000133336 -0.000083795 -0.000169798 5 1 -0.000017217 0.000044939 -0.000087166 6 1 0.000015590 -0.000039368 0.000029793 7 6 -0.000096583 0.000095131 -0.000596760 8 6 0.000182959 -0.000133404 0.000621846 9 1 0.000034673 -0.000001653 -0.000031964 10 6 0.000136047 -0.000084262 0.000410709 11 6 -0.000033590 0.000149809 -0.000349942 12 1 0.000031336 -0.000045470 0.000087612 13 1 0.000031446 -0.000020269 0.000063637 14 1 0.000001386 0.000034743 -0.000059232 15 8 -0.000100427 -0.000237829 -0.000649158 16 8 -0.000412373 0.000829523 0.000252297 17 16 -0.000029156 -0.000176725 0.000303348 18 1 -0.000008511 0.000007949 0.000033348 19 1 -0.000001310 -0.000014163 -0.000014690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829523 RMS 0.000225723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt150 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 41 Maximum DWI gradient std dev = 0.020659235 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 11.39537 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681605 -1.260427 -0.647610 2 6 0 -0.615779 -0.629719 -0.273094 3 6 0 -0.754372 0.735115 0.027136 4 6 0 0.410616 1.679089 0.151134 5 1 0 -1.658483 -2.517041 -0.473402 6 1 0 0.714228 -1.404725 -1.747728 7 6 0 -1.760021 -1.452977 -0.265208 8 6 0 -2.032961 1.264146 0.279237 9 1 0 0.652696 1.857724 1.221570 10 6 0 -3.160544 0.445513 0.263499 11 6 0 -3.019909 -0.923302 0.004752 12 1 0 -2.144103 2.326833 0.494195 13 1 0 -4.145175 0.866474 0.457483 14 1 0 -3.894537 -1.571872 0.011424 15 8 0 1.596892 1.236456 -0.505787 16 8 0 2.356601 -0.500076 1.255850 17 16 0 2.169003 -0.312898 -0.184057 18 1 0 0.766128 -2.272970 -0.201645 19 1 0 0.216612 2.652482 -0.347960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490390 0.000000 3 C 2.549412 1.404321 0.000000 4 C 3.058134 2.562040 1.504546 0.000000 5 H 2.661849 2.165488 3.412400 4.720034 0.000000 6 H 1.110021 2.131690 3.144177 3.634250 2.913917 7 C 2.478880 1.409647 2.425807 3.833385 1.088984 8 C 3.821175 2.429032 1.406491 2.481865 3.873509 9 H 3.635593 3.167084 2.160270 1.111911 5.230014 10 C 4.301449 2.814229 2.435036 3.779883 3.402342 11 C 3.773651 2.437874 2.807758 4.308407 2.149911 12 H 4.707099 3.415509 2.164038 2.657790 4.963384 13 H 5.389132 3.902432 3.420526 4.637825 4.300972 14 H 4.633832 3.423282 3.896546 5.396537 2.475548 15 O 2.663135 2.903905 2.462477 1.426436 4.968626 16 O 2.647056 3.345074 3.565612 3.123463 4.814495 17 S 1.823470 2.804160 3.112724 2.678113 4.426241 18 H 1.109627 2.148266 3.378289 3.983668 2.451971 19 H 3.951818 3.386934 2.181698 1.110957 5.500517 6 7 8 9 10 6 H 0.000000 7 C 2.884806 0.000000 8 C 4.333418 2.784542 0.000000 9 H 4.411813 4.358033 2.907418 0.000000 10 C 4.741548 2.417697 1.393504 4.177684 0.000000 11 C 4.152919 1.393109 2.415438 4.764744 1.400136 12 H 5.207764 3.874425 1.089891 2.927665 2.150753 13 H 5.799578 3.404570 2.156702 4.958425 1.088272 14 H 4.935916 2.155649 3.402968 5.822707 2.161511 15 O 3.049156 4.308107 3.713874 2.064278 4.883706 16 O 3.540800 4.490903 4.830581 2.909242 5.684874 17 S 2.398651 4.091893 4.512007 2.997761 5.401811 18 H 1.773955 2.656663 4.536225 4.370474 4.798465 19 H 4.320638 4.557272 2.716879 1.812521 4.080415 11 12 13 14 15 11 C 0.000000 12 H 3.401466 0.000000 13 H 2.162056 2.477556 0.000000 14 H 1.088881 4.300813 2.491449 0.000000 15 O 5.122505 4.022925 5.834047 6.189508 0.000000 16 O 5.536355 5.369159 6.691633 6.463287 2.587676 17 S 5.228102 5.102066 6.455334 6.195946 1.682651 18 H 4.024709 5.487424 5.866128 4.717917 3.619218 19 H 4.835878 2.527499 4.781606 5.905580 1.983737 16 17 18 19 16 O 0.000000 17 S 1.464091 0.000000 18 H 2.792319 2.410446 0.000000 19 H 4.134052 3.554176 4.958171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1946427 0.7220115 0.5989234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2978776928 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000165 -0.000130 0.000061 Rot= 1.000000 -0.000163 -0.000019 0.000033 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777360106146E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=6.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.38D-04 Max=8.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.11D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.36D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=4.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.27D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=3.20D-07 Max=3.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=7.80D-08 Max=8.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.60D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030343 -0.000144114 0.000106700 2 6 -0.000001182 -0.000033631 -0.000125535 3 6 0.000086914 -0.000093856 0.000137408 4 6 0.000119009 -0.000077413 -0.000130576 5 1 -0.000013832 0.000042091 -0.000070237 6 1 0.000012549 -0.000030732 0.000024150 7 6 -0.000075063 0.000083574 -0.000487262 8 6 0.000159591 -0.000117189 0.000512545 9 1 0.000029811 -0.000004307 -0.000027256 10 6 0.000122364 -0.000081068 0.000335492 11 6 -0.000021132 0.000136159 -0.000281875 12 1 0.000027584 -0.000042581 0.000071056 13 1 0.000028640 -0.000019483 0.000051251 14 1 0.000003169 0.000032142 -0.000047736 15 8 -0.000089327 -0.000204596 -0.000543383 16 8 -0.000381280 0.000709646 0.000192760 17 16 -0.000030771 -0.000149598 0.000267024 18 1 -0.000007282 0.000006760 0.000024692 19 1 -0.000000104 -0.000011802 -0.000009219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709646 RMS 0.000190046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.023784238 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 11.62339 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682469 -1.263900 -0.645145 2 6 0 -0.615447 -0.630610 -0.276267 3 6 0 -0.751944 0.732949 0.030538 4 6 0 0.413578 1.677213 0.148016 5 1 0 -1.662531 -2.513412 -0.495481 6 1 0 0.718205 -1.413881 -1.744330 7 6 0 -1.761712 -1.451153 -0.277216 8 6 0 -2.028886 1.261487 0.291913 9 1 0 0.662130 1.856977 1.216757 10 6 0 -3.157771 0.444828 0.272041 11 6 0 -3.020424 -0.921299 -0.002333 12 1 0 -2.137687 2.322382 0.516727 13 1 0 -4.141032 0.865328 0.473817 14 1 0 -3.896626 -1.567769 -0.002916 15 8 0 1.595366 1.232822 -0.516133 16 8 0 2.349383 -0.486955 1.260666 17 16 0 2.168640 -0.314310 -0.182118 18 1 0 0.764852 -2.274131 -0.193552 19 1 0 0.216642 2.649968 -0.351105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490541 0.000000 3 C 2.549802 1.404298 0.000000 4 C 3.058031 2.562216 1.504618 0.000000 5 H 2.661334 2.165499 3.412437 4.720768 0.000000 6 H 1.109946 2.132452 3.149663 3.637119 2.904565 7 C 2.478801 1.409687 2.425829 3.833977 1.088976 8 C 3.821924 2.429129 1.406503 2.481766 3.873508 9 H 3.634139 3.170080 2.161055 1.111891 5.237949 10 C 4.302141 2.814360 2.435024 3.780038 3.402355 11 C 3.773857 2.437921 2.807779 4.308972 2.149859 12 H 4.707934 3.415584 2.164015 2.657281 4.963390 13 H 5.389977 3.902590 3.420518 4.637863 4.300976 14 H 4.633886 3.423321 3.896595 5.397272 2.475489 15 O 2.661513 2.901311 2.461419 1.426604 4.964734 16 O 2.648464 3.342606 3.552409 3.109495 4.825560 17 S 1.823409 2.803578 3.109949 2.674956 4.428557 18 H 1.109635 2.147843 3.375414 3.981605 2.457764 19 H 3.952445 3.385286 2.181461 1.110927 5.496602 6 7 8 9 10 6 H 0.000000 7 C 2.881632 0.000000 8 C 4.341704 2.784548 0.000000 9 H 4.412447 4.364710 2.907148 0.000000 10 C 4.748025 2.417728 1.393452 4.180705 0.000000 11 C 4.153859 1.393077 2.415426 4.771394 1.400160 12 H 5.218061 3.874438 1.089897 2.923289 2.150732 13 H 5.807509 3.404600 2.156663 4.960413 1.088272 14 H 4.934863 2.155620 3.402950 5.830844 2.161494 15 O 3.046788 4.304739 3.713349 2.064801 4.882055 16 O 3.542589 4.493981 4.812980 2.888385 5.672243 17 S 2.398609 4.092569 4.508554 2.990135 5.399370 18 H 1.774012 2.658537 4.532245 4.366415 4.795465 19 H 4.325218 4.553959 2.717305 1.812591 4.078923 11 12 13 14 15 11 C 0.000000 12 H 3.401487 0.000000 13 H 2.162063 2.477547 0.000000 14 H 1.088877 4.300833 2.491379 0.000000 15 O 5.119545 4.023633 5.832779 6.186168 0.000000 16 O 5.533412 5.345991 6.676323 6.463546 2.585187 17 S 5.227537 5.097546 6.452423 6.196025 1.683397 18 H 4.024306 5.482441 5.862533 4.718545 3.618361 19 H 4.832617 2.530476 4.780665 5.901654 1.984040 16 17 18 19 16 O 0.000000 17 S 1.464275 0.000000 18 H 2.796335 2.410737 0.000000 19 H 4.121491 3.553280 4.957027 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1945551 0.7225852 0.5999235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3677179540 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000176 -0.000131 0.000060 Rot= 1.000000 -0.000171 -0.000020 0.000034 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778194540886E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=6.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.40D-04 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.18D-05 Max=4.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.36D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=4.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.32D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=7.83D-08 Max=8.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.60D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.51D-09 Max=3.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024763 -0.000111673 0.000072336 2 6 -0.000000459 -0.000025997 -0.000100734 3 6 0.000072365 -0.000078104 0.000109559 4 6 0.000101324 -0.000066804 -0.000099727 5 1 -0.000010652 0.000039035 -0.000053994 6 1 0.000009761 -0.000022566 0.000018659 7 6 -0.000055812 0.000071002 -0.000382118 8 6 0.000133891 -0.000099643 0.000406498 9 1 0.000024253 -0.000005419 -0.000023390 10 6 0.000106367 -0.000077291 0.000264652 11 6 -0.000010560 0.000120667 -0.000215820 12 1 0.000023634 -0.000039476 0.000055027 13 1 0.000025771 -0.000018652 0.000039628 14 1 0.000004734 0.000029150 -0.000036601 15 8 -0.000075107 -0.000169811 -0.000434801 16 8 -0.000339066 0.000581292 0.000135219 17 16 -0.000029945 -0.000121435 0.000234302 18 1 -0.000006047 0.000005530 0.000016828 19 1 0.000000784 -0.000009805 -0.000005520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581292 RMS 0.000154199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000004256 Current lowest Hessian eigenvalue = 0.0000010915 Pt152 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.028368672 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 11.85141 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683352 -1.267234 -0.643179 2 6 0 -0.615007 -0.631507 -0.279492 3 6 0 -0.749391 0.730767 0.033879 4 6 0 0.416660 1.675264 0.144992 5 1 0 -1.666390 -2.509682 -0.517071 6 1 0 0.722127 -1.422190 -1.741497 7 6 0 -1.763226 -1.449293 -0.288942 8 6 0 -2.024644 1.258739 0.304442 9 1 0 0.671710 1.855870 1.212048 10 6 0 -3.154821 0.444045 0.280555 11 6 0 -3.020754 -0.919266 -0.009106 12 1 0 -2.131101 2.317774 0.538959 13 1 0 -4.136706 0.864011 0.489998 14 1 0 -3.898508 -1.563573 -0.016699 15 8 0 1.593855 1.229132 -0.526489 16 8 0 2.341422 -0.473688 1.265475 17 16 0 2.168204 -0.315748 -0.180111 18 1 0 0.763598 -2.275405 -0.186634 19 1 0 0.216846 2.647509 -0.353892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490689 0.000000 3 C 2.550131 1.404297 0.000000 4 C 3.057880 2.562366 1.504691 0.000000 5 H 2.660990 2.165500 3.412469 4.721356 0.000000 6 H 1.109872 2.133205 3.154766 3.639556 2.896009 7 C 2.478785 1.409705 2.425847 3.834457 1.088966 8 C 3.822535 2.429215 1.406496 2.481710 3.873530 9 H 3.632599 3.172913 2.161820 1.111880 5.245437 10 C 4.302713 2.814448 2.434986 3.780180 3.402373 11 C 3.774060 2.437935 2.807765 4.309425 2.149827 12 H 4.708596 3.415650 2.163983 2.656900 4.963415 13 H 5.390664 3.902698 3.420483 4.637920 4.300983 14 H 4.633977 3.423329 3.896600 5.397859 2.475449 15 O 2.659789 2.898631 2.460321 1.426782 4.960647 16 O 2.649881 3.339506 3.538455 3.094864 4.835835 17 S 1.823333 2.802829 3.106983 2.671652 4.430689 18 H 1.109632 2.147458 3.372659 3.979714 2.463516 19 H 3.953040 3.383706 2.181257 1.110888 5.492707 6 7 8 9 10 6 H 0.000000 7 C 2.878825 0.000000 8 C 4.349483 2.784579 0.000000 9 H 4.412668 4.371039 2.906998 0.000000 10 C 4.754183 2.417766 1.393412 4.183691 0.000000 11 C 4.154909 1.393058 2.415420 4.777748 1.400176 12 H 5.227688 3.874473 1.089901 2.919273 2.150729 13 H 5.815027 3.404633 2.156629 4.962459 1.088272 14 H 4.934084 2.155599 3.402932 5.838604 2.161472 15 O 3.043956 4.301207 3.712796 2.065347 4.880329 16 O 3.544524 4.496237 4.794520 2.866641 5.658709 17 S 2.398599 4.093033 4.504862 2.982201 5.396675 18 H 1.774061 2.660407 4.528314 4.362589 4.792461 19 H 4.329343 4.550680 2.717786 1.812666 4.077489 11 12 13 14 15 11 C 0.000000 12 H 3.401511 0.000000 13 H 2.162066 2.477554 0.000000 14 H 1.088872 4.300853 2.491314 0.000000 15 O 5.116435 4.024378 5.831456 6.182648 0.000000 16 O 5.529559 5.321987 6.660101 6.462859 2.582554 17 S 5.226735 5.092792 6.449246 6.195867 1.684194 18 H 4.023922 5.477505 5.858903 4.719196 3.617542 19 H 4.829370 2.533528 4.779794 5.897716 1.984372 16 17 18 19 16 O 0.000000 17 S 1.464469 0.000000 18 H 2.800774 2.411062 0.000000 19 H 4.108289 3.552307 4.956006 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1943854 0.7232564 0.6010108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4445105686 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000187 -0.000128 0.000053 Rot= 1.000000 -0.000178 -0.000023 0.000034 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778847829562E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.43D-04 Max=8.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.26D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.36D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.37D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.83D-08 Max=8.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.60D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.51D-09 Max=3.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019475 -0.000079289 0.000041104 2 6 -0.000000859 -0.000017111 -0.000077382 3 6 0.000055703 -0.000060891 0.000080115 4 6 0.000080218 -0.000052338 -0.000076447 5 1 -0.000007701 0.000035783 -0.000038390 6 1 0.000007211 -0.000014861 0.000013222 7 6 -0.000038963 0.000057424 -0.000280990 8 6 0.000106247 -0.000080821 0.000303383 9 1 0.000018041 -0.000005101 -0.000020131 10 6 0.000088226 -0.000073051 0.000197902 11 6 -0.000001599 0.000103344 -0.000151600 12 1 0.000019548 -0.000036172 0.000039469 13 1 0.000022943 -0.000017851 0.000028693 14 1 0.000006035 0.000025732 -0.000025784 15 8 -0.000057509 -0.000133503 -0.000324189 16 8 -0.000286535 0.000444892 0.000080145 17 16 -0.000026943 -0.000092312 0.000204595 18 1 -0.000004797 0.000004179 0.000009746 19 1 0.000001260 -0.000008052 -0.000003460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444892 RMS 0.000118230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 13 Maximum DWI gradient std dev = 0.035705426 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22802 NET REACTION COORDINATE UP TO THIS POINT = 12.07943 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684277 -1.270317 -0.641964 2 6 0 -0.614440 -0.632373 -0.282877 3 6 0 -0.746708 0.728609 0.037026 4 6 0 0.419819 1.673363 0.141784 5 1 0 -1.669991 -2.505877 -0.538114 6 1 0 0.726059 -1.429207 -1.739535 7 6 0 -1.764512 -1.447413 -0.300341 8 6 0 -2.020224 1.255898 0.316833 9 1 0 0.681220 1.854884 1.207144 10 6 0 -3.151653 0.443111 0.289199 11 6 0 -3.020835 -0.917266 -0.015394 12 1 0 -2.124351 2.313008 0.560894 13 1 0 -4.132147 0.862441 0.506292 14 1 0 -3.900096 -1.559391 -0.029637 15 8 0 1.592475 1.225410 -0.536780 16 8 0 2.332500 -0.460453 1.270363 17 16 0 2.167682 -0.317218 -0.177935 18 1 0 0.762373 -2.276829 -0.181441 19 1 0 0.217193 2.645053 -0.356945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490833 0.000000 3 C 2.550383 1.404317 0.000000 4 C 3.057688 2.562509 1.504766 0.000000 5 H 2.660821 2.165491 3.412497 4.721824 0.000000 6 H 1.109799 2.133948 3.159333 3.641303 2.888543 7 C 2.478838 1.409702 2.425863 3.834843 1.088953 8 C 3.823007 2.429290 1.406473 2.481679 3.873571 9 H 3.631266 3.175743 2.162556 1.111878 5.252652 10 C 4.303169 2.814496 2.434925 3.780300 3.402397 11 C 3.774267 2.437919 2.807722 4.309776 2.149814 12 H 4.709085 3.415706 2.163945 2.656615 4.963458 13 H 5.391205 3.902758 3.420426 4.637980 4.300996 14 H 4.634111 3.423307 3.896568 5.398311 2.475430 15 O 2.657921 2.895911 2.459236 1.426966 4.956429 16 O 2.651323 3.335651 3.523707 3.079807 4.845026 17 S 1.823242 2.801881 3.103810 2.668269 4.432572 18 H 1.109615 2.147123 3.370120 3.978170 2.469022 19 H 3.953420 3.382103 2.181072 1.110841 5.488749 6 7 8 9 10 6 H 0.000000 7 C 2.876553 0.000000 8 C 4.356663 2.784633 0.000000 9 H 4.412503 4.377131 2.906757 0.000000 10 C 4.760041 2.417808 1.393384 4.186483 0.000000 11 C 4.156195 1.393053 2.415417 4.783788 1.400185 12 H 5.236505 3.874528 1.089903 2.915261 2.150739 13 H 5.822161 3.404669 2.156599 4.964336 1.088271 14 H 4.933762 2.155583 3.402913 5.845969 2.161444 15 O 3.040443 4.297586 3.712301 2.065888 4.878626 16 O 3.546636 4.497412 4.775069 2.844557 5.644028 17 S 2.398623 4.093223 4.500894 2.974229 5.393667 18 H 1.774102 2.662183 4.524520 4.359565 4.789486 19 H 4.332447 4.547377 2.718412 1.812750 4.076172 11 12 13 14 15 11 C 0.000000 12 H 3.401538 0.000000 13 H 2.162066 2.477573 0.000000 14 H 1.088865 4.300868 2.491253 0.000000 15 O 5.113270 4.025240 5.830183 6.179049 0.000000 16 O 5.524495 5.297071 6.642704 6.460876 2.579833 17 S 5.225628 5.087780 6.445743 6.195395 1.685032 18 H 4.023512 5.472736 5.855281 4.719786 3.616768 19 H 4.826137 2.536831 4.779083 5.893772 1.984723 16 17 18 19 16 O 0.000000 17 S 1.464667 0.000000 18 H 2.805754 2.411427 0.000000 19 H 4.094731 3.551267 4.955092 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1940061 0.7240424 0.6021996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5281642307 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000199 -0.000118 0.000032 Rot= 1.000000 -0.000184 -0.000027 0.000032 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779320573286E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=4.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.36D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.40D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.81D-08 Max=8.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.60D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=3.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014643 -0.000046885 0.000012705 2 6 -0.000002143 -0.000006736 -0.000055368 3 6 0.000036819 -0.000041907 0.000049420 4 6 0.000055634 -0.000034641 -0.000059415 5 1 -0.000005060 0.000032240 -0.000023389 6 1 0.000004904 -0.000007613 0.000007616 7 6 -0.000024832 0.000042765 -0.000183588 8 6 0.000077600 -0.000060705 0.000202894 9 1 0.000011273 -0.000003530 -0.000017128 10 6 0.000068033 -0.000068424 0.000134936 11 6 0.000006047 0.000084160 -0.000089101 12 1 0.000015441 -0.000032620 0.000024349 13 1 0.000020342 -0.000017172 0.000018358 14 1 0.000006917 0.000021710 -0.000015300 15 8 -0.000036142 -0.000095919 -0.000212946 16 8 -0.000224998 0.000301651 0.000027877 17 16 -0.000022193 -0.000062464 0.000177423 18 1 -0.000003481 0.000002492 0.000003480 19 1 0.000001195 -0.000006403 -0.000002823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301651 RMS 0.000082584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 19 Maximum DWI gradient std dev = 0.049125507 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22797 NET REACTION COORDINATE UP TO THIS POINT = 12.30739 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685293 -1.272816 -0.642265 2 6 0 -0.613675 -0.633102 -0.286707 3 6 0 -0.743879 0.726596 0.039603 4 6 0 0.422953 1.671815 0.137720 5 1 0 -1.673101 -2.502092 -0.558252 6 1 0 0.730134 -1.433569 -1.739371 7 6 0 -1.765399 -1.445577 -0.311188 8 6 0 -2.015594 1.252966 0.329006 9 1 0 0.690101 1.855149 1.201349 10 6 0 -3.148145 0.441885 0.298340 11 6 0 -3.020472 -0.915490 -0.020643 12 1 0 -2.117464 2.308111 0.582341 13 1 0 -4.127219 0.860394 0.523287 14 1 0 -3.901115 -1.555542 -0.040779 15 8 0 1.591548 1.221742 -0.546796 16 8 0 2.321957 -0.447767 1.275578 17 16 0 2.167029 -0.318736 -0.175336 18 1 0 0.761210 -2.278500 -0.179673 19 1 0 0.217615 2.642503 -0.361743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490964 0.000000 3 C 2.550514 1.404354 0.000000 4 C 3.057458 2.562689 1.504846 0.000000 5 H 2.660864 2.165466 3.412522 4.722215 0.000000 6 H 1.109728 2.134667 3.162875 3.641599 2.883110 7 C 2.478981 1.409675 2.425880 3.835171 1.088937 8 C 3.823314 2.429348 1.406442 2.481639 3.873627 9 H 3.630854 3.178921 2.163235 1.111885 5.259893 10 C 4.303508 2.814501 2.434851 3.780379 3.402426 11 C 3.774492 2.437869 2.807660 4.310035 2.149823 12 H 4.709367 3.415751 2.163906 2.656365 4.963512 13 H 5.391601 3.902769 3.420357 4.638009 4.301015 14 H 4.634313 3.423250 3.896506 5.398635 2.475435 15 O 2.655792 2.893285 2.458302 1.427145 4.952272 16 O 2.652828 3.330619 3.508007 3.064893 4.852183 17 S 1.823139 2.800633 3.100372 2.664976 4.433990 18 H 1.109575 2.146882 3.368083 3.977455 2.473699 19 H 3.953118 3.380276 2.180883 1.110794 5.484550 6 7 8 9 10 6 H 0.000000 7 C 2.875332 0.000000 8 C 4.362875 2.784705 0.000000 9 H 4.411928 4.383155 2.905924 0.000000 10 C 4.765568 2.417855 1.393365 4.188661 0.000000 11 C 4.158062 1.393060 2.415416 4.789370 1.400184 12 H 5.243980 3.874599 1.089902 2.910458 2.150758 13 H 5.828873 3.404709 2.156575 4.965468 1.088272 14 H 4.934426 2.155573 3.402889 5.852774 2.161407 15 O 3.035613 4.294088 3.712072 2.066355 4.877204 16 O 3.549032 4.496658 4.754245 2.823453 5.627477 17 S 2.398693 4.092948 4.496548 2.966876 5.390176 18 H 1.774129 2.663609 4.521134 4.358823 4.786654 19 H 4.333001 4.543931 2.719407 1.812851 4.075141 11 12 13 14 15 11 C 0.000000 12 H 3.401561 0.000000 13 H 2.162062 2.477597 0.000000 14 H 1.088855 4.300873 2.491193 0.000000 15 O 5.110316 4.026402 5.829231 6.175654 0.000000 16 O 5.517292 5.271043 6.623375 6.456516 2.577170 17 S 5.224004 5.082448 6.441737 6.194367 1.685892 18 H 4.022961 5.468494 5.851799 4.720089 3.616066 19 H 4.822953 2.540809 4.778784 5.889868 1.985069 16 17 18 19 16 O 0.000000 17 S 1.464856 0.000000 18 H 2.811632 2.411851 0.000000 19 H 4.081525 3.550197 4.954283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1930642 0.7249980 0.6035366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6190112925 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\ENDO_irc_5.chk" B after Tr= 0.000212 -0.000089 -0.000022 Rot= 1.000000 -0.000188 -0.000037 0.000027 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779615900744E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=6.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.48D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.41D-05 Max=4.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.36D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=4.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.41D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.79D-08 Max=8.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.59D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.49D-09 Max=3.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011174 -0.000014845 -0.000012928 2 6 -0.000003502 0.000005794 -0.000034579 3 6 0.000015461 -0.000020197 0.000018663 4 6 0.000027475 -0.000014869 -0.000046397 5 1 -0.000003051 0.000027781 -0.000009242 6 1 0.000002967 -0.000000893 0.000001644 7 6 -0.000015055 0.000026789 -0.000090520 8 6 0.000050615 -0.000039347 0.000105732 9 1 0.000004136 -0.000001050 -0.000013912 10 6 0.000045735 -0.000062447 0.000076190 11 6 0.000013184 0.000062002 -0.000029391 12 1 0.000011598 -0.000028320 0.000009901 13 1 0.000018417 -0.000016661 0.000008547 14 1 0.000006764 0.000016323 -0.000005335 15 8 -0.000010193 -0.000058049 -0.000104856 16 8 -0.000157234 0.000155528 -0.000020687 17 16 -0.000016987 -0.000032752 0.000152123 18 1 -0.000001897 0.000000174 -0.000001848 19 1 0.000000393 -0.000004961 -0.000003104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157234 RMS 0.000049292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 29 Maximum DWI gradient std dev = 0.079625044 at pt 193 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22751 NET REACTION COORDINATE UP TO THIS POINT = 12.53490 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000922 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.040765 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11873 -12.53490 2 -0.11870 -12.30739 3 -0.11865 -12.07943 4 -0.11858 -11.85141 5 -0.11850 -11.62339 6 -0.11840 -11.39537 7 -0.11828 -11.16735 8 -0.11814 -10.93933 9 -0.11798 -10.71132 10 -0.11781 -10.48331 11 -0.11761 -10.25529 12 -0.11739 -10.02728 13 -0.11716 -9.79927 14 -0.11690 -9.57125 15 -0.11662 -9.34324 16 -0.11631 -9.11522 17 -0.11598 -8.88720 18 -0.11562 -8.65918 19 -0.11524 -8.43116 20 -0.11484 -8.20314 21 -0.11440 -7.97511 22 -0.11393 -7.74709 23 -0.11343 -7.51907 24 -0.11291 -7.29105 25 -0.11234 -7.06303 26 -0.11174 -6.83501 27 -0.11111 -6.60700 28 -0.11043 -6.37900 29 -0.10971 -6.15100 30 -0.10894 -5.92301 31 -0.10812 -5.69504 32 -0.10724 -5.46708 33 -0.10629 -5.23914 34 -0.10525 -5.01120 35 -0.10413 -4.78328 36 -0.10290 -4.55541 37 -0.10153 -4.32763 38 -0.09999 -4.10003 39 -0.09821 -3.87283 40 -0.09601 -3.64617 41 -0.09312 -3.41922 42 -0.08929 -3.19164 43 -0.08446 -2.96377 44 -0.07873 -2.73581 45 -0.07222 -2.50781 46 -0.06509 -2.27980 47 -0.05746 -2.05180 48 -0.04949 -1.82380 49 -0.04128 -1.59582 50 -0.03298 -1.36785 51 -0.02475 -1.13989 52 -0.01686 -0.91193 53 -0.00979 -0.68394 54 -0.00425 -0.45595 55 -0.00097 -0.22797 56 0.00000 0.00000 57 -0.00070 0.22787 58 -0.00233 0.45578 59 -0.00441 0.68371 60 -0.00665 0.91166 61 -0.00893 1.13964 62 -0.01115 1.36763 63 -0.01329 1.59563 64 -0.01532 1.82363 65 -0.01723 2.05164 66 -0.01901 2.27965 67 -0.02067 2.50766 68 -0.02222 2.73566 69 -0.02365 2.96366 70 -0.02498 3.19166 71 -0.02620 3.41966 72 -0.02734 3.64765 73 -0.02839 3.87565 74 -0.02937 4.10364 75 -0.03027 4.33164 76 -0.03112 4.55964 77 -0.03190 4.78763 78 -0.03264 5.01563 79 -0.03333 5.24363 80 -0.03398 5.47162 81 -0.03459 5.69962 82 -0.03516 5.92762 83 -0.03571 6.15561 84 -0.03623 6.38360 85 -0.03672 6.61160 86 -0.03719 6.83960 87 -0.03765 7.06760 88 -0.03808 7.29560 89 -0.03851 7.52360 90 -0.03892 7.75161 91 -0.03932 7.97962 92 -0.03970 8.20764 93 -0.04009 8.43566 94 -0.04046 8.66368 95 -0.04082 8.89170 96 -0.04118 9.11972 97 -0.04154 9.34775 98 -0.04188 9.57578 99 -0.04223 9.80381 100 -0.04257 10.03184 101 -0.04290 10.25987 102 -0.04323 10.48790 103 -0.04355 10.71593 104 -0.04388 10.94396 105 -0.04419 11.17199 106 -0.04451 11.40002 107 -0.04482 11.62805 108 -0.04513 11.85609 109 -0.04543 12.08412 110 -0.04573 12.31215 111 -0.04603 12.54018 112 -0.04632 12.76821 113 -0.04661 12.99625 114 -0.04690 13.22428 115 -0.04718 13.45231 116 -0.04746 13.68035 117 -0.04774 13.90838 118 -0.04801 14.13641 119 -0.04828 14.36444 120 -0.04855 14.59248 121 -0.04881 14.82051 122 -0.04906 15.04854 123 -0.04932 15.27657 124 -0.04956 15.50461 125 -0.04981 15.73264 126 -0.05004 15.96067 127 -0.05028 16.18870 128 -0.05050 16.41674 129 -0.05073 16.64477 130 -0.05094 16.87280 131 -0.05115 17.10083 132 -0.05136 17.32886 133 -0.05156 17.55689 134 -0.05175 17.78492 135 -0.05194 18.01296 136 -0.05212 18.24099 137 -0.05229 18.46902 138 -0.05246 18.69705 139 -0.05262 18.92508 140 -0.05278 19.15311 141 -0.05293 19.38114 142 -0.05307 19.60917 143 -0.05321 19.83720 144 -0.05334 20.06522 145 -0.05347 20.29325 146 -0.05359 20.52128 147 -0.05371 20.74931 148 -0.05382 20.97734 149 -0.05392 21.20536 150 -0.05402 21.43339 151 -0.05411 21.66142 152 -0.05420 21.88944 153 -0.05429 22.11747 154 -0.05437 22.34549 155 -0.05444 22.57352 156 -0.05451 22.80154 -------------------------------------------------------------------------- Total number of points: 155 Total number of gradient calculations: 156 Total number of Hessian calculations: 156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685293 -1.272816 -0.642265 2 6 0 -0.613675 -0.633102 -0.286707 3 6 0 -0.743879 0.726596 0.039603 4 6 0 0.422953 1.671815 0.137720 5 1 0 -1.673101 -2.502092 -0.558252 6 1 0 0.730134 -1.433569 -1.739371 7 6 0 -1.765399 -1.445577 -0.311188 8 6 0 -2.015594 1.252966 0.329006 9 1 0 0.690101 1.855149 1.201349 10 6 0 -3.148145 0.441885 0.298340 11 6 0 -3.020472 -0.915490 -0.020643 12 1 0 -2.117464 2.308111 0.582341 13 1 0 -4.127219 0.860394 0.523287 14 1 0 -3.901115 -1.555542 -0.040779 15 8 0 1.591548 1.221742 -0.546796 16 8 0 2.321957 -0.447767 1.275578 17 16 0 2.167029 -0.318736 -0.175336 18 1 0 0.761210 -2.278500 -0.179673 19 1 0 0.217615 2.642503 -0.361743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490964 0.000000 3 C 2.550514 1.404354 0.000000 4 C 3.057458 2.562689 1.504846 0.000000 5 H 2.660864 2.165466 3.412522 4.722215 0.000000 6 H 1.109728 2.134667 3.162875 3.641599 2.883110 7 C 2.478981 1.409675 2.425880 3.835171 1.088937 8 C 3.823314 2.429348 1.406442 2.481639 3.873627 9 H 3.630854 3.178921 2.163235 1.111885 5.259893 10 C 4.303508 2.814501 2.434851 3.780379 3.402426 11 C 3.774492 2.437869 2.807660 4.310035 2.149823 12 H 4.709367 3.415751 2.163906 2.656365 4.963512 13 H 5.391601 3.902769 3.420357 4.638009 4.301015 14 H 4.634313 3.423250 3.896506 5.398635 2.475435 15 O 2.655792 2.893285 2.458302 1.427145 4.952272 16 O 2.652828 3.330619 3.508007 3.064893 4.852183 17 S 1.823139 2.800633 3.100372 2.664976 4.433990 18 H 1.109575 2.146882 3.368083 3.977455 2.473699 19 H 3.953118 3.380276 2.180883 1.110794 5.484550 6 7 8 9 10 6 H 0.000000 7 C 2.875332 0.000000 8 C 4.362875 2.784705 0.000000 9 H 4.411928 4.383155 2.905924 0.000000 10 C 4.765568 2.417855 1.393365 4.188661 0.000000 11 C 4.158062 1.393060 2.415416 4.789370 1.400184 12 H 5.243980 3.874599 1.089902 2.910458 2.150758 13 H 5.828873 3.404709 2.156575 4.965468 1.088272 14 H 4.934426 2.155573 3.402889 5.852774 2.161407 15 O 3.035613 4.294088 3.712072 2.066355 4.877204 16 O 3.549032 4.496658 4.754245 2.823453 5.627477 17 S 2.398693 4.092948 4.496548 2.966876 5.390176 18 H 1.774129 2.663609 4.521134 4.358823 4.786654 19 H 4.333001 4.543931 2.719407 1.812851 4.075141 11 12 13 14 15 11 C 0.000000 12 H 3.401561 0.000000 13 H 2.162062 2.477597 0.000000 14 H 1.088855 4.300873 2.491193 0.000000 15 O 5.110316 4.026402 5.829231 6.175654 0.000000 16 O 5.517292 5.271043 6.623375 6.456516 2.577170 17 S 5.224004 5.082448 6.441737 6.194367 1.685892 18 H 4.022961 5.468494 5.851799 4.720089 3.616066 19 H 4.822953 2.540809 4.778784 5.889868 1.985069 16 17 18 19 16 O 0.000000 17 S 1.464856 0.000000 18 H 2.811632 2.411851 0.000000 19 H 4.081525 3.550197 4.954283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1930642 0.7249980 0.6035366 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16435 -1.10431 -1.06643 -1.00353 -0.98115 Alpha occ. eigenvalues -- -0.92000 -0.86196 -0.81042 -0.78558 -0.70702 Alpha occ. eigenvalues -- -0.65018 -0.61704 -0.59158 -0.58716 -0.57165 Alpha occ. eigenvalues -- -0.54516 -0.53643 -0.52679 -0.51608 -0.48771 Alpha occ. eigenvalues -- -0.47485 -0.46775 -0.45163 -0.44646 -0.40963 Alpha occ. eigenvalues -- -0.39686 -0.35939 -0.34848 -0.32952 Alpha virt. eigenvalues -- 0.00337 0.00526 0.01010 0.02678 0.04874 Alpha virt. eigenvalues -- 0.08926 0.11138 0.12333 0.13671 0.16135 Alpha virt. eigenvalues -- 0.17015 0.17405 0.17767 0.17916 0.18460 Alpha virt. eigenvalues -- 0.19287 0.19991 0.20206 0.20657 0.20880 Alpha virt. eigenvalues -- 0.21013 0.21637 0.21974 0.22199 0.22574 Alpha virt. eigenvalues -- 0.22842 0.23361 0.26609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.608003 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.895258 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092725 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021610 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847779 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.806378 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.204276 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.140945 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852041 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.159283 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.117880 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852289 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850606 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854425 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.567555 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.695773 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784506 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.804360 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.844309 Mulliken charges: 1 1 C -0.608003 2 C 0.104742 3 C -0.092725 4 C -0.021610 5 H 0.152221 6 H 0.193622 7 C -0.204276 8 C -0.140945 9 H 0.147959 10 C -0.159283 11 C -0.117880 12 H 0.147711 13 H 0.149394 14 H 0.145575 15 O -0.567555 16 O -0.695773 17 S 1.215494 18 H 0.195640 19 H 0.155691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.218741 2 C 0.104742 3 C -0.092725 4 C 0.282040 7 C -0.052055 8 C 0.006765 10 C -0.009889 11 C 0.027695 15 O -0.567555 16 O -0.695773 17 S 1.215494 APT charges: 1 1 C -0.608003 2 C 0.104742 3 C -0.092725 4 C -0.021610 5 H 0.152221 6 H 0.193622 7 C -0.204276 8 C -0.140945 9 H 0.147959 10 C -0.159283 11 C -0.117880 12 H 0.147711 13 H 0.149394 14 H 0.145575 15 O -0.567555 16 O -0.695773 17 S 1.215494 18 H 0.195640 19 H 0.155691 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.218741 2 C 0.104742 3 C -0.092725 4 C 0.282040 7 C -0.052055 8 C 0.006765 10 C -0.009889 11 C 0.027695 15 O -0.567555 16 O -0.695773 17 S 1.215494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8213 Y= -0.5802 Z= -2.6901 Tot= 3.3001 N-N= 3.426190112925D+02 E-N=-6.135596024937D+02 KE=-3.439610802371D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 89.729 -1.755 93.845 -0.692 6.815 43.637 This type of calculation cannot be archived. I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 0 hours 7 minutes 49.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 11:26:48 2017.