Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12664. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\die ls alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.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; ----------------------------------------------- exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1 ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.40248 -0.20124 0. C 0.68527 -0.43221 0.77257 C 1.62346 0.63454 1.1119 C 1.35041 1.96828 0.58357 C 0.17731 2.14337 -0.26718 C -0.66544 1.11876 -0.53573 H -1.10651 -0.99651 -0.2454 H 0.89819 -1.42412 1.17008 C 2.24249 2.9916 0.75584 H 0.00323 3.14154 -0.66999 H -1.54847 1.24891 -1.15756 O 3.88036 2.10198 -0.21783 S 4.17861 0.69011 -0.05818 O 3.93021 -0.41235 -0.92766 H 2.99976 3.01175 1.53195 H 2.17121 3.91924 0.20095 C 2.79149 0.34915 1.77742 H 3.35812 1.09921 2.31668 H 3.0231 -0.65735 2.10232 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 -0.402477 -0.201238 0.000000 2 6 0 0.685265 -0.432209 0.772566 3 6 0 1.623457 0.634539 1.111896 4 6 0 1.350410 1.968278 0.583568 5 6 0 0.177312 2.143366 -0.267177 6 6 0 -0.665445 1.118756 -0.535725 7 1 0 -1.106515 -0.996509 -0.245397 8 1 0 0.898186 -1.424115 1.170078 9 6 0 2.242487 2.991603 0.755837 10 1 0 0.003234 3.141540 -0.669988 11 1 0 -1.548466 1.248914 -1.157562 12 8 0 3.880358 2.101982 -0.217834 13 16 0 4.178613 0.690108 -0.058175 14 8 0 3.930207 -0.412352 -0.927658 15 1 0 2.999763 3.011746 1.531951 16 1 0 2.171212 3.919243 0.200950 17 6 0 2.791491 0.349152 1.777424 18 1 0 3.358122 1.099211 2.316684 19 1 0 3.023097 -0.657354 2.102319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354027 0.000000 3 C 2.457487 1.460582 0.000000 4 C 2.849555 2.498094 1.460324 0.000000 5 C 2.429960 2.823591 2.503944 1.459651 0.000000 6 C 1.448633 2.437526 2.861502 2.457270 1.353582 7 H 1.090112 2.136623 3.457645 3.938734 3.392271 8 H 2.134534 1.089600 2.183451 3.472295 3.913091 9 C 4.214423 3.761344 2.462870 1.368456 2.455812 10 H 3.433315 3.913797 3.476390 2.182391 1.090372 11 H 2.180867 3.397223 3.948290 3.457239 2.138022 12 O 4.867746 4.196622 3.002528 2.657209 3.703606 13 S 4.667362 3.762075 2.810868 3.169272 4.262165 14 O 4.435907 3.663442 3.252208 3.821852 4.588262 15 H 4.923959 4.218340 2.778809 2.169936 3.457915 16 H 4.862368 4.633564 3.452411 2.150901 2.710815 17 C 3.696430 2.460986 1.374291 2.474586 3.772735 18 H 4.604378 3.445825 2.162521 2.791035 4.228966 19 H 4.045039 2.698961 2.146839 3.463875 4.642956 6 7 8 9 10 6 C 0.000000 7 H 2.180179 0.000000 8 H 3.438153 2.491032 0.000000 9 C 3.692121 5.303143 4.634361 0.000000 10 H 2.134669 4.305261 5.003198 2.658893 0.000000 11 H 1.087818 2.463593 4.306866 4.590140 2.495503 12 O 4.661771 5.871142 4.822137 2.102875 4.039457 13 S 4.886378 5.550883 4.091423 3.115779 4.880330 14 O 4.859827 5.116179 3.823259 4.155654 5.302609 15 H 4.614374 6.007212 4.921833 1.084539 3.720829 16 H 4.053645 5.925145 5.577749 1.083280 2.462414 17 C 4.230054 4.593154 2.664198 2.885757 4.643451 18 H 4.932110 5.557813 3.705828 2.694816 4.934226 19 H 4.870235 4.762404 2.443817 3.967021 5.588994 11 12 13 14 15 11 H 0.000000 12 O 5.575208 0.000000 13 S 5.858357 1.451839 0.000000 14 O 5.729618 2.613084 1.425877 0.000000 15 H 5.570228 2.159830 3.050933 4.317389 0.000000 16 H 4.776214 2.529624 3.811052 4.809421 1.811522 17 C 5.315914 2.870383 2.325894 3.032166 2.681985 18 H 6.013934 2.775259 2.545688 3.624618 2.098098 19 H 5.929576 3.705663 2.796177 3.172323 3.713241 16 17 18 19 16 H 0.000000 17 C 3.951654 0.000000 18 H 3.719901 1.083725 0.000000 19 H 5.028534 1.082706 1.801032 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): 1.6575150 0.8107630 0.6888838 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 341.0631440050 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=1902639. 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) = -0.540825197885E-02 A.U. after 22 cycles NFock= 21 Conv=0.99D-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=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058291 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243024 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808434 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141932 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079271 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209061 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857454 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838216 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.101460 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856484 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846397 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645450 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.808465 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.621897 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848866 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852580 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529634 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826674 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 O 0.000000 13 S 0.000000 14 O 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826409 Mulliken charges: 1 1 C -0.058291 2 C -0.243024 3 C 0.191566 4 C -0.141932 5 C -0.079271 6 C -0.209061 7 H 0.142546 8 H 0.161784 9 C -0.101460 10 H 0.143516 11 H 0.153603 12 O -0.645450 13 S 1.191535 14 O -0.621897 15 H 0.151134 16 H 0.147420 17 C -0.529634 18 H 0.173326 19 H 0.173591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084255 2 C -0.081240 3 C 0.191566 4 C -0.141932 5 C 0.064244 6 C -0.055458 9 C 0.197094 12 O -0.645450 13 S 1.191535 14 O -0.621897 17 C -0.182717 APT charges: 1 1 C -0.058291 2 C -0.243024 3 C 0.191566 4 C -0.141932 5 C -0.079271 6 C -0.209061 7 H 0.142546 8 H 0.161784 9 C -0.101460 10 H 0.143516 11 H 0.153603 12 O -0.645450 13 S 1.191535 14 O -0.621897 15 H 0.151134 16 H 0.147420 17 C -0.529634 18 H 0.173326 19 H 0.173591 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084255 2 C -0.081240 3 C 0.191566 4 C -0.141932 5 C 0.064244 6 C -0.055458 9 C 0.197094 12 O -0.645450 13 S 1.191535 14 O -0.621897 17 C -0.182717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4335 Y= 1.3980 Z= 2.4957 Tot= 2.8932 N-N= 3.410631440050D+02 E-N=-6.107065001169D+02 KE=-3.438851887934D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.480 5.272 124.269 19.023 1.582 50.914 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 0.000000290 0.000000106 0.000000023 2 6 0.000000108 0.000000050 0.000000307 3 6 0.000000024 0.000000588 0.000001689 4 6 -0.000001574 -0.000001489 0.000000297 5 6 0.000001007 0.000001408 0.000001253 6 6 -0.000001040 -0.000000730 -0.000000211 7 1 -0.000000148 -0.000000057 0.000000023 8 1 -0.000000190 -0.000000060 -0.000000013 9 6 0.000010316 -0.000005791 -0.000008572 10 1 0.000000037 -0.000000192 -0.000000279 11 1 0.000000447 0.000000006 -0.000000019 12 8 -0.000003041 0.000004229 0.000002225 13 16 -0.000003541 -0.000002505 0.000004679 14 8 -0.000000759 0.000001228 0.000001834 15 1 -0.000002002 -0.000000111 0.000001584 16 1 -0.000002872 0.000001625 0.000002600 17 6 0.000003545 0.000001809 -0.000007345 18 1 -0.000000436 -0.000001570 -0.000000341 19 1 -0.000000170 0.000001457 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010316 RMS 0.000002667 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 0.2658 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 -2.557601 -1.160373 -0.210932 2 6 0 -1.468696 -1.391571 0.562235 3 6 0 -0.531097 -0.325692 0.897343 4 6 0 -0.802532 1.003926 0.370000 5 6 0 -1.974639 1.182681 -0.477639 6 6 0 -2.819873 0.158167 -0.745874 7 1 0 -3.261367 -1.956266 -0.455315 8 1 0 -1.256471 -2.383499 0.959849 9 6 0 0.104782 2.022285 0.532914 10 1 0 -2.148756 2.180937 -0.880064 11 1 0 -3.703194 0.290428 -1.366723 12 8 0 1.709856 1.146748 -0.421349 13 16 0 2.019341 -0.269581 -0.262563 14 8 0 1.773736 -1.370129 -1.137908 15 1 0 0.842555 2.051442 1.328393 16 1 0 0.039788 2.945209 -0.031317 17 6 0 0.648382 -0.611654 1.552435 18 1 0 1.201846 0.136610 2.108490 19 1 0 0.876569 -1.618952 1.878061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355343 0.000000 3 C 2.455949 1.458591 0.000000 4 C 2.846391 2.493819 1.455902 0.000000 5 C 2.429172 2.822071 2.499916 1.457491 0.000000 6 C 1.446892 2.436907 2.858807 2.455636 1.354990 7 H 1.090163 2.137278 3.455840 3.935702 3.392515 8 H 2.135347 1.089522 2.182807 3.468232 3.911493 9 C 4.215555 3.759136 2.459704 1.373614 2.459704 10 H 3.432090 3.912226 3.472633 2.181819 1.090311 11 H 2.180151 3.397496 3.945605 3.455304 2.138805 12 O 4.855746 4.184936 2.988126 2.637939 3.685100 13 S 4.663109 3.755736 2.802368 3.159893 4.255256 14 O 4.434385 3.661190 3.247361 3.814064 4.582915 15 H 4.924057 4.217015 2.779117 2.173044 3.457323 16 H 4.861532 4.629847 3.447768 2.153865 2.713600 17 C 3.699849 2.463896 1.379162 2.472529 3.771084 18 H 4.603838 3.443550 2.164183 2.791436 4.227574 19 H 4.045703 2.698772 2.148454 3.460220 4.639813 6 7 8 9 10 6 C 0.000000 7 H 2.179489 0.000000 8 H 3.437119 2.490949 0.000000 9 C 3.696463 5.304378 4.631006 0.000000 10 H 2.135416 4.305202 5.001552 2.664603 0.000000 11 H 1.087751 2.464450 4.306888 4.594413 2.495423 12 O 4.647693 5.860282 4.813465 2.062388 4.021051 13 S 4.882065 5.546886 4.085815 3.090465 4.874360 14 O 4.857018 5.114857 3.822259 4.133464 5.297404 15 H 4.615242 6.007122 4.920411 1.085332 3.720482 16 H 4.056581 5.924682 5.572954 1.083683 2.468645 17 C 4.231269 4.596213 2.668156 2.876205 4.641076 18 H 4.931743 5.556392 3.703194 2.691052 4.933281 19 H 4.868971 4.762451 2.444894 3.957738 5.585607 11 12 13 14 15 11 H 0.000000 12 O 5.561306 0.000000 13 S 5.854929 1.458418 0.000000 14 O 5.727702 2.617672 1.427500 0.000000 15 H 5.570337 2.152273 3.050101 4.319362 0.000000 16 H 4.779234 2.485098 3.782457 4.780508 1.814404 17 C 5.317090 2.848601 2.300165 3.013246 2.679548 18 H 6.013334 2.771018 2.540705 3.624420 2.098625 19 H 5.928625 3.691985 2.776509 3.156405 3.711481 16 17 18 19 16 H 0.000000 17 C 3.940803 0.000000 18 H 3.717174 1.084167 0.000000 19 H 5.017718 1.082937 1.800250 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): 1.6663296 0.8141275 0.6909873 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 341.4289166140 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -4.071558 -1.814727 -0.399087 Rot= 1.000000 0.000027 -0.000017 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.558030187591E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.97D-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 -0.000147244 0.000236019 -0.000061721 2 6 0.000201244 0.000172793 0.000190155 3 6 -0.000351431 0.000147893 -0.000562090 4 6 -0.000160769 -0.000774761 -0.000285848 5 6 0.000408862 0.000044917 0.000200622 6 6 -0.000027283 -0.000191248 0.000126170 7 1 0.000001476 0.000005485 0.000007643 8 1 0.000001816 0.000008191 0.000004973 9 6 0.002418660 -0.000876211 -0.001290638 10 1 0.000023016 -0.000003945 0.000006974 11 1 0.000003728 0.000014441 0.000013781 12 8 -0.002415481 0.001280703 0.001139966 13 16 -0.001205238 -0.000229435 0.001947074 14 8 -0.000262022 0.000302521 0.000126746 15 1 -0.000189595 0.000063779 0.000008399 16 1 0.000154177 -0.000118403 -0.000116747 17 6 0.001603210 0.000015137 -0.001425802 18 1 -0.000097606 -0.000090824 0.000042962 19 1 0.000040481 -0.000007054 -0.000072617 ------------------------------------------------------------------- Cartesian Forces: Max 0.002418660 RMS 0.000711712 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 = 0.000003067 at pt 43 Maximum DWI gradient std dev = 0.071605109 at pt 42 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.26571 # 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 -2.558254 -1.159013 -0.210983 2 6 0 -1.467944 -1.390287 0.563276 3 6 0 -0.531927 -0.325109 0.893791 4 6 0 -0.801724 0.999514 0.367830 5 6 0 -1.972166 1.182490 -0.476372 6 6 0 -2.819837 0.157541 -0.744890 7 1 0 -3.261203 -1.955952 -0.454544 8 1 0 -1.256253 -2.382357 0.960561 9 6 0 0.122782 2.013128 0.521168 10 1 0 -2.146521 2.180644 -0.878729 11 1 0 -3.703034 0.292084 -1.365302 12 8 0 1.694229 1.153376 -0.413476 13 16 0 2.015247 -0.269409 -0.256167 14 8 0 1.772001 -1.368232 -1.137171 15 1 0 0.837517 2.053408 1.337715 16 1 0 0.060482 2.932547 -0.049831 17 6 0 0.660098 -0.611436 1.539013 18 1 0 1.198094 0.134391 2.113703 19 1 0 0.882735 -1.619338 1.867463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357107 0.000000 3 C 2.453961 1.456012 0.000000 4 C 2.842474 2.488613 1.450535 0.000000 5 C 2.428285 2.820334 2.494892 1.454679 0.000000 6 C 1.444575 2.436120 2.855303 2.453537 1.356896 7 H 1.090216 2.138157 3.453492 3.931935 3.392920 8 H 2.136420 1.089427 2.182057 3.463376 3.909659 9 C 4.217402 3.757049 2.456592 1.380449 2.464519 10 H 3.430557 3.910421 3.468074 2.181159 1.090231 11 H 2.179142 3.397854 3.942125 3.452796 2.139842 12 O 4.844766 4.174159 2.975001 2.619904 3.667050 13 S 4.659437 3.749730 2.795282 3.151962 4.249231 14 O 4.433137 3.659132 3.243608 3.807271 4.578386 15 H 4.924366 4.215915 2.780250 2.176806 3.455970 16 H 4.860516 4.625892 3.442919 2.157419 2.715934 17 C 3.704068 2.467232 1.385359 2.470578 3.769451 18 H 4.602957 3.440381 2.166171 2.792093 4.225819 19 H 4.046263 2.697973 2.150427 3.456109 4.636190 6 7 8 9 10 6 C 0.000000 7 H 2.178521 0.000000 8 H 3.435758 2.490817 0.000000 9 C 3.702042 5.306314 4.627644 0.000000 10 H 2.136402 4.305099 4.999654 2.671612 0.000000 11 H 1.087681 2.465433 4.306856 4.599743 2.495225 12 O 4.634470 5.850292 4.805697 2.020441 4.002887 13 S 4.878440 5.542987 4.080158 3.065232 4.869359 14 O 4.854569 5.113173 3.820897 4.111400 5.293026 15 H 4.616037 6.007218 4.919566 1.085918 3.719314 16 H 4.059557 5.924087 5.568023 1.084090 2.474529 17 C 4.232905 4.599847 2.672670 2.865843 4.638782 18 H 4.931111 5.554346 3.699672 2.687400 4.932367 19 H 4.867312 4.762064 2.445391 3.947766 5.581920 11 12 13 14 15 11 H 0.000000 12 O 5.547815 0.000000 13 S 5.851854 1.467009 0.000000 14 O 5.725793 2.624554 1.429248 0.000000 15 H 5.570024 2.147250 3.053356 4.325036 0.000000 16 H 4.781899 2.442707 3.757153 4.754819 1.817127 17 C 5.318676 2.827756 2.275101 2.995168 2.678319 18 H 6.012437 2.769678 2.539110 3.627042 2.101142 19 H 5.927359 3.680917 2.759474 3.143514 3.711030 16 17 18 19 16 H 0.000000 17 C 3.929857 0.000000 18 H 3.715469 1.084420 0.000000 19 H 5.007172 1.083196 1.798792 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): 1.6745896 0.8172372 0.6928805 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 341.7622609269 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000219 -0.000118 -0.000107 Rot= 1.000000 0.000020 -0.000001 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.620534039587E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.65D-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 -0.000292603 0.000485408 -0.000111325 2 6 0.000358855 0.000408835 0.000397487 3 6 -0.000606603 0.000240249 -0.001199709 4 6 -0.000143038 -0.001576414 -0.000676329 5 6 0.000833481 0.000042656 0.000468853 6 6 -0.000044793 -0.000358456 0.000292337 7 1 0.000006934 0.000008682 0.000014770 8 1 0.000005726 0.000023802 0.000013701 9 6 0.005659194 -0.002425581 -0.003256164 10 1 0.000051693 -0.000007617 0.000027470 11 1 0.000005728 0.000036322 0.000029628 12 8 -0.005984505 0.003004034 0.002959055 13 16 -0.002930837 -0.000325103 0.004751594 14 8 -0.000645186 0.000669556 0.000282253 15 1 -0.000306626 0.000101237 0.000106788 16 1 0.000436583 -0.000272710 -0.000374757 17 6 0.003645485 0.000088409 -0.003621436 18 1 -0.000170901 -0.000135060 0.000109789 19 1 0.000121414 -0.000008249 -0.000214006 ------------------------------------------------------------------- Cartesian Forces: Max 0.005984505 RMS 0.001717467 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 = 0.000004397 at pt 68 Maximum DWI gradient std dev = 0.039624698 at pt 20 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 0.53136 # 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 -2.559054 -1.157554 -0.211220 2 6 0 -1.467099 -1.388912 0.564438 3 6 0 -0.533364 -0.324403 0.890076 4 6 0 -0.801508 0.994794 0.365674 5 6 0 -1.969736 1.182405 -0.474845 6 6 0 -2.819906 0.156610 -0.743921 7 1 0 -3.260868 -1.955790 -0.454026 8 1 0 -1.255946 -2.381239 0.961084 9 6 0 0.141405 2.004068 0.509472 10 1 0 -2.144470 2.180299 -0.877436 11 1 0 -3.702747 0.293597 -1.364203 12 8 0 1.678733 1.161022 -0.405632 13 16 0 2.011507 -0.269643 -0.250033 14 8 0 1.770313 -1.366740 -1.136569 15 1 0 0.830776 2.056768 1.347647 16 1 0 0.079201 2.920964 -0.066541 17 6 0 0.671900 -0.611034 1.526066 18 1 0 1.193122 0.131905 2.120073 19 1 0 0.887740 -1.619455 1.858381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359242 0.000000 3 C 2.451615 1.452956 0.000000 4 C 2.838024 2.482857 1.444707 0.000000 5 C 2.427386 2.818586 2.489305 1.451354 0.000000 6 C 1.441818 2.435268 2.851244 2.451058 1.359208 7 H 1.090265 2.139212 3.450697 3.927634 3.393482 8 H 2.137707 1.089323 2.181225 3.458125 3.907806 9 C 4.219921 3.755346 2.453966 1.388667 2.470006 10 H 3.428846 3.908593 3.463133 2.180434 1.090140 11 H 2.177898 3.398325 3.938107 3.449832 2.141090 12 O 4.834504 4.164068 2.962890 2.602717 3.649188 13 S 4.656170 3.743905 2.789124 3.144987 4.243734 14 O 4.432092 3.657151 3.240476 3.801032 4.574274 15 H 4.924721 4.215016 2.782126 2.180919 3.453818 16 H 4.859592 4.622144 3.438424 2.161617 2.717985 17 C 3.708896 2.470858 1.392589 2.469033 3.768064 18 H 4.601788 3.436518 2.168378 2.793034 4.223839 19 H 4.046849 2.696795 2.152745 3.451961 4.632443 6 7 8 9 10 6 C 0.000000 7 H 2.177319 0.000000 8 H 3.434194 2.490634 0.000000 9 C 3.708566 5.308886 4.624658 0.000000 10 H 2.137606 4.304980 4.997725 2.679515 0.000000 11 H 1.087623 2.466459 4.306802 4.605853 2.494958 12 O 4.621800 5.840934 4.798736 1.977756 3.984771 13 S 4.875261 5.539191 4.074542 3.040376 4.864976 14 O 4.852306 5.111323 3.819372 4.089638 5.289060 15 H 4.616572 6.007345 4.919324 1.086530 3.717304 16 H 4.062674 5.923592 5.563451 1.084600 2.480091 17 C 4.234953 4.603890 2.677577 2.855459 4.636842 18 H 4.930260 5.551800 3.695549 2.684238 4.931581 19 H 4.865493 4.761438 2.445577 3.937829 5.578273 11 12 13 14 15 11 H 0.000000 12 O 5.534583 0.000000 13 S 5.849044 1.477075 0.000000 14 O 5.723890 2.632915 1.430994 0.000000 15 H 5.569177 2.143684 3.059231 4.332952 0.000000 16 H 4.784362 2.402265 3.734628 4.731726 1.819788 17 C 5.320672 2.808087 2.250693 2.977789 2.678478 18 H 6.011310 2.770214 2.539369 3.631089 2.105477 19 H 5.925992 3.671850 2.744131 3.132495 3.711969 16 17 18 19 16 H 0.000000 17 C 3.919528 0.000000 18 H 3.714962 1.084654 0.000000 19 H 4.997446 1.083482 1.796943 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): 1.6823073 0.8201659 0.6946109 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 342.0696418476 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 0.000009 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.746713051689E-02 A.U. after 16 cycles NFock= 15 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=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.83D-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 -0.000529569 0.000842457 -0.000224819 2 6 0.000576904 0.000760126 0.000706804 3 6 -0.001081648 0.000370948 -0.002075026 4 6 -0.000248077 -0.002681642 -0.001198760 5 6 0.001370597 0.000058093 0.000917491 6 6 -0.000096656 -0.000665084 0.000511428 7 1 0.000019436 0.000007990 0.000017443 8 1 0.000013936 0.000045106 0.000019438 9 6 0.010228427 -0.004578992 -0.005972348 10 1 0.000087097 -0.000015597 0.000053543 11 1 0.000014048 0.000062289 0.000040307 12 8 -0.010797026 0.005813479 0.005438939 13 16 -0.004951751 -0.000776757 0.008355022 14 8 -0.001157217 0.000964237 0.000421897 15 1 -0.000487754 0.000189342 0.000278958 16 1 0.000760053 -0.000468531 -0.000661840 17 6 0.006375512 0.000264021 -0.006507352 18 1 -0.000293159 -0.000189593 0.000243198 19 1 0.000196846 -0.000001891 -0.000364323 ------------------------------------------------------------------- Cartesian Forces: Max 0.010797026 RMS 0.003088746 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 = 0.000004739 at pt 68 Maximum DWI gradient std dev = 0.017391646 at pt 11 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.79705 # 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 -2.559999 -1.156010 -0.211617 2 6 0 -1.466166 -1.387480 0.565716 3 6 0 -0.535302 -0.323700 0.886255 4 6 0 -0.801806 0.989895 0.363475 5 6 0 -1.967343 1.182441 -0.473091 6 6 0 -2.820070 0.155407 -0.742962 7 1 0 -3.260391 -1.955758 -0.453723 8 1 0 -1.255600 -2.380181 0.961447 9 6 0 0.160553 1.995110 0.497835 10 1 0 -2.142586 2.179922 -0.876210 11 1 0 -3.702342 0.294985 -1.363405 12 8 0 1.663366 1.169560 -0.397829 13 16 0 2.008096 -0.270231 -0.244140 14 8 0 1.768659 -1.365574 -1.136061 15 1 0 0.822619 2.061245 1.357681 16 1 0 0.096107 2.910455 -0.081531 17 6 0 0.683693 -0.610503 1.513617 18 1 0 1.187279 0.129180 2.127089 19 1 0 0.891876 -1.619387 1.850477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361725 0.000000 3 C 2.448971 1.449441 0.000000 4 C 2.833176 2.476729 1.438699 0.000000 5 C 2.426513 2.816876 2.483349 1.447548 0.000000 6 C 1.438673 2.434377 2.846762 2.448257 1.361899 7 H 1.090303 2.140430 3.447501 3.922924 3.394207 8 H 2.139189 1.089219 2.180274 3.452668 3.905990 9 C 4.223066 3.754030 2.451931 1.398086 2.476101 10 H 3.427005 3.906796 3.458000 2.179604 1.090038 11 H 2.176454 3.398923 3.933685 3.446466 2.142535 12 O 4.824910 4.154617 2.951752 2.586297 3.631512 13 S 4.653295 3.738263 2.783797 3.138895 4.238725 14 O 4.431230 3.655218 3.237824 3.795278 4.570516 15 H 4.924991 4.214196 2.784629 2.185176 3.450785 16 H 4.858802 4.618644 3.434392 2.166293 2.719775 17 C 3.714236 2.474693 1.400639 2.467956 3.766915 18 H 4.600364 3.432042 2.170727 2.794212 4.221604 19 H 4.047516 2.695320 2.155311 3.447911 4.628644 6 7 8 9 10 6 C 0.000000 7 H 2.175905 0.000000 8 H 3.432460 2.490388 0.000000 9 C 3.715938 5.312032 4.622077 0.000000 10 H 2.139018 4.304862 4.995825 2.688235 0.000000 11 H 1.087583 2.467527 4.306739 4.612657 2.494632 12 O 4.609644 5.832162 4.792562 1.934475 3.966730 13 S 4.872491 5.535511 4.069034 3.015910 4.861165 14 O 4.850190 5.109330 3.817737 4.068147 5.285442 15 H 4.616720 6.007369 4.919580 1.087217 3.714404 16 H 4.065939 5.923229 5.559294 1.085208 2.485344 17 C 4.237348 4.608247 2.682817 2.845120 4.635256 18 H 4.929170 5.548813 3.690971 2.681479 4.930857 19 H 4.863574 4.760651 2.445574 3.927985 5.574723 11 12 13 14 15 11 H 0.000000 12 O 5.521597 0.000000 13 S 5.846479 1.488441 0.000000 14 O 5.721974 2.642532 1.432699 0.000000 15 H 5.567698 2.140976 3.067079 4.342445 0.000000 16 H 4.786658 2.363697 3.714689 4.711039 1.822172 17 C 5.323013 2.789625 2.227002 2.961094 2.679898 18 H 6.009944 2.772050 2.540866 3.635992 2.111360 19 H 5.924584 3.664465 2.730126 3.122912 3.714122 16 17 18 19 16 H 0.000000 17 C 3.909847 0.000000 18 H 3.715394 1.084931 0.000000 19 H 4.988525 1.083819 1.794788 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): 1.6895061 0.8229255 0.6961860 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 342.3543414868 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000107 -0.000074 -0.000028 Rot= 1.000000 0.000013 0.000016 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.955484630305E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-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=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.93D-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 -0.000879115 0.001314457 -0.000410613 2 6 0.000866828 0.001201981 0.001131093 3 6 -0.001802868 0.000461023 -0.003170285 4 6 -0.000521216 -0.004035351 -0.001892237 5 6 0.002009426 0.000126872 0.001547232 6 6 -0.000189754 -0.001137005 0.000786609 7 1 0.000039298 0.000002935 0.000014790 8 1 0.000024347 0.000068287 0.000020665 9 6 0.016061486 -0.007239217 -0.009346219 10 1 0.000126924 -0.000026924 0.000081185 11 1 0.000029109 0.000091164 0.000043597 12 8 -0.016713265 0.009828161 0.008469138 13 16 -0.007099014 -0.001735942 0.012608398 14 8 -0.001787576 0.001165319 0.000541900 15 1 -0.000750546 0.000340145 0.000497455 16 1 0.001091922 -0.000677227 -0.000950374 17 6 0.009696001 0.000505918 -0.009888218 18 1 -0.000465307 -0.000262209 0.000429916 19 1 0.000263318 0.000007613 -0.000514032 ------------------------------------------------------------------- Cartesian Forces: Max 0.016713265 RMS 0.004788824 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 = 0.000003859 at pt 69 Maximum DWI gradient std dev = 0.009315329 at pt 15 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.06277 # 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 -2.561074 -1.154407 -0.212126 2 6 0 -1.465166 -1.386023 0.567092 3 6 0 -0.537559 -0.323143 0.882399 4 6 0 -0.802462 0.984995 0.361171 5 6 0 -1.964988 1.182597 -0.471162 6 6 0 -2.820308 0.153995 -0.742001 7 1 0 -3.259803 -1.955829 -0.453584 8 1 0 -1.255257 -2.379211 0.961679 9 6 0 0.180100 1.986201 0.486238 10 1 0 -2.140832 2.179533 -0.875071 11 1 0 -3.701836 0.296282 -1.362861 12 8 0 1.648092 1.178866 -0.390074 13 16 0 2.004964 -0.271115 -0.238434 14 8 0 1.767020 -1.364648 -1.135621 15 1 0 0.813310 2.066601 1.367351 16 1 0 0.111438 2.900899 -0.095003 17 6 0 0.695368 -0.609901 1.501627 18 1 0 1.180903 0.126228 2.134296 19 1 0 0.895434 -1.619236 1.843369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364494 0.000000 3 C 2.446140 1.445540 0.000000 4 C 2.828149 2.470487 1.432857 0.000000 5 C 2.425697 2.815245 2.477284 1.443361 0.000000 6 C 1.435230 2.433473 2.842055 2.445250 1.364898 7 H 1.090322 2.141771 3.443999 3.918009 3.395080 8 H 2.140823 1.089120 2.179171 3.447247 3.904257 9 C 4.226721 3.753043 2.450520 1.408362 2.482700 10 H 3.425092 3.905067 3.452908 2.178634 1.089929 11 H 2.174862 3.399642 3.929063 3.442816 2.144137 12 O 4.815901 4.145744 2.941478 2.570441 3.613992 13 S 4.650763 3.732786 2.779100 3.133525 4.234142 14 O 4.430513 3.653315 3.235463 3.789914 4.567039 15 H 4.925049 4.213369 2.787633 2.189289 3.446815 16 H 4.858142 4.615382 3.430883 2.171174 2.721324 17 C 3.719927 2.478634 1.409178 2.467353 3.765959 18 H 4.598708 3.427056 2.173084 2.795566 4.219118 19 H 4.048281 2.693641 2.157959 3.444094 4.624861 6 7 8 9 10 6 C 0.000000 7 H 2.174327 0.000000 8 H 3.430603 2.490066 0.000000 9 C 3.723976 5.315618 4.619861 0.000000 10 H 2.140608 4.304761 4.994000 2.697640 0.000000 11 H 1.087569 2.468640 4.306681 4.620003 2.494256 12 O 4.597913 5.823898 4.787126 1.890691 3.948733 13 S 4.870066 5.531937 4.063665 2.991781 4.857839 14 O 4.848174 5.107213 3.816040 4.046842 5.282084 15 H 4.616341 6.007162 4.920241 1.088016 3.710547 16 H 4.069302 5.922977 5.555537 1.085923 2.490300 17 C 4.239974 4.612781 2.688296 2.834831 4.633969 18 H 4.927833 5.545445 3.686073 2.679030 4.930139 19 H 4.861607 4.759757 2.445488 3.918250 5.571308 11 12 13 14 15 11 H 0.000000 12 O 5.508811 0.000000 13 S 5.844129 1.500933 0.000000 14 O 5.720028 2.653196 1.434355 0.000000 15 H 5.565486 2.138569 3.076280 4.352918 0.000000 16 H 4.788795 2.326751 3.696984 4.692412 1.824050 17 C 5.325586 2.772347 2.204003 2.945023 2.682462 18 H 6.008342 2.774663 2.542991 3.641236 2.118578 19 H 5.923176 3.658434 2.717055 3.114299 3.717355 16 17 18 19 16 H 0.000000 17 C 3.900759 0.000000 18 H 3.716494 1.085311 0.000000 19 H 4.980317 1.084237 1.792422 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): 1.6962372 0.8255448 0.6976245 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 342.6213121089 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.126076188252E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-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 -0.001318606 0.001847760 -0.000636802 2 6 0.001197655 0.001668733 0.001635926 3 6 -0.002624497 0.000381424 -0.004352056 4 6 -0.000879480 -0.005400092 -0.002763527 5 6 0.002684301 0.000265598 0.002294182 6 6 -0.000315603 -0.001716749 0.001102835 7 1 0.000063922 -0.000006157 0.000007803 8 1 0.000032362 0.000088281 0.000017988 9 6 0.022613876 -0.010200917 -0.013086453 10 1 0.000166934 -0.000038801 0.000106634 11 1 0.000049933 0.000121417 0.000039616 12 8 -0.023218847 0.014710274 0.011769645 13 16 -0.009183341 -0.003116007 0.017172848 14 8 -0.002496120 0.001309481 0.000657825 15 1 -0.001069176 0.000535145 0.000704994 16 1 0.001398680 -0.000872938 -0.001209598 17 6 0.013225862 0.000758726 -0.013418070 18 1 -0.000656690 -0.000350138 0.000621505 19 1 0.000328833 0.000014959 -0.000665293 ------------------------------------------------------------------- Cartesian Forces: Max 0.023218847 RMS 0.006667647 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 = 0.000001566 at pt 71 Maximum DWI gradient std dev = 0.005944155 at pt 12 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.32850 # 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 -2.562253 -1.152779 -0.212696 2 6 0 -1.464135 -1.384580 0.568540 3 6 0 -0.539915 -0.322860 0.878581 4 6 0 -0.803275 0.980281 0.358706 5 6 0 -1.962686 1.182862 -0.469111 6 6 0 -2.820598 0.152454 -0.741026 7 1 0 -3.259136 -1.955976 -0.453558 8 1 0 -1.254961 -2.378345 0.961817 9 6 0 0.199911 1.977238 0.474634 10 1 0 -2.139175 2.179153 -0.874014 11 1 0 -3.701250 0.297527 -1.362512 12 8 0 1.632857 1.188801 -0.382356 13 16 0 2.002040 -0.272222 -0.232836 14 8 0 1.765372 -1.363867 -1.135216 15 1 0 0.803159 2.072561 1.376224 16 1 0 0.125498 2.892102 -0.107217 17 6 0 0.706829 -0.609277 1.489997 18 1 0 1.174347 0.123081 2.141251 19 1 0 0.898730 -1.619087 1.836648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367451 0.000000 3 C 2.443256 1.441373 0.000000 4 C 2.823198 2.464413 1.427517 0.000000 5 C 2.424963 2.813721 2.471386 1.438941 0.000000 6 C 1.431611 2.432577 2.837352 2.442191 1.368097 7 H 1.090315 2.143178 3.440324 3.913136 3.396075 8 H 2.142546 1.089031 2.177897 3.442111 3.902643 9 C 4.230718 3.752290 2.449686 1.419065 2.489682 10 H 3.423172 3.903439 3.448085 2.177504 1.089813 11 H 2.173196 3.400460 3.924464 3.439040 2.145830 12 O 4.807362 4.137372 2.931897 2.554877 3.596595 13 S 4.648500 3.727454 2.774770 3.128655 4.229911 14 O 4.429891 3.651428 3.233175 3.784810 4.563764 15 H 4.924782 4.212457 2.790974 2.192954 3.441906 16 H 4.857591 4.612329 3.427907 2.175951 2.722679 17 C 3.725781 2.482591 1.417827 2.467170 3.765126 18 H 4.596854 3.421702 2.175292 2.797007 4.216409 19 H 4.049155 2.691881 2.160509 3.440617 4.621162 6 7 8 9 10 6 C 0.000000 7 H 2.172655 0.000000 8 H 3.428679 2.489659 0.000000 9 C 3.732444 5.319466 4.617910 0.000000 10 H 2.142319 4.304694 4.992284 2.707572 0.000000 11 H 1.087584 2.469805 4.306638 4.627698 2.493837 12 O 4.586493 5.816038 4.782345 1.846456 3.930745 13 S 4.867899 5.528447 4.058449 2.967870 4.854896 14 O 4.846208 5.104991 3.814331 4.025576 5.278893 15 H 4.615319 6.006617 4.921194 1.088971 3.705707 16 H 4.072697 5.922800 5.552126 1.086768 2.494999 17 C 4.242692 4.617346 2.693917 2.824533 4.632886 18 H 4.926253 5.541777 3.680996 2.676758 4.929370 19 H 4.859646 4.758823 2.445442 3.908577 5.568050 11 12 13 14 15 11 H 0.000000 12 O 5.496160 0.000000 13 S 5.841943 1.514345 0.000000 14 O 5.718029 2.664671 1.435963 0.000000 15 H 5.562474 2.135892 3.086162 4.363739 0.000000 16 H 4.790781 2.291084 3.681051 4.675386 1.825231 17 C 5.328251 2.756142 2.181590 2.929447 2.685978 18 H 6.006516 2.777514 2.545119 3.646308 2.126857 19 H 5.921812 3.653376 2.704460 3.106152 3.721476 16 17 18 19 16 H 0.000000 17 C 3.892132 0.000000 18 H 3.717952 1.085843 0.000000 19 H 4.972657 1.084762 1.789942 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): 1.7025987 0.8280639 0.6989544 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 342.8772580220 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.166568944801E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-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 -0.001782545 0.002344361 -0.000838496 2 6 0.001497089 0.002068842 0.002145814 3 6 -0.003280187 0.000034525 -0.005425632 4 6 -0.001125765 -0.006457827 -0.003762584 5 6 0.003286439 0.000460276 0.003040840 6 6 -0.000449894 -0.002275413 0.001430806 7 1 0.000088536 -0.000017734 -0.000000955 8 1 0.000032935 0.000100424 0.000013889 9 6 0.028979465 -0.013189061 -0.016755561 10 1 0.000201955 -0.000047509 0.000127488 11 1 0.000073689 0.000151270 0.000031152 12 8 -0.029525747 0.019775033 0.014934046 13 16 -0.011042785 -0.004646637 0.021618175 14 8 -0.003223008 0.001463323 0.000787283 15 1 -0.001389785 0.000734172 0.000834861 16 1 0.001648530 -0.001034767 -0.001413811 17 6 0.016429577 0.000964682 -0.016703065 18 1 -0.000822495 -0.000443563 0.000758648 19 1 0.000403996 0.000015602 -0.000822897 ------------------------------------------------------------------- Cartesian Forces: Max 0.029525747 RMS 0.008492625 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 = 0.000003305 at pt 27 Maximum DWI gradient std dev = 0.004624055 at pt 12 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.59424 # 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 -2.563505 -1.151164 -0.213271 2 6 0 -1.463116 -1.383185 0.570034 3 6 0 -0.542165 -0.322932 0.874846 4 6 0 -0.804042 0.975894 0.356039 5 6 0 -1.960456 1.183219 -0.466986 6 6 0 -2.820919 0.150869 -0.740026 7 1 0 -3.258422 -1.956180 -0.453601 8 1 0 -1.254755 -2.377591 0.961906 9 6 0 0.219857 1.968112 0.462976 10 1 0 -2.137594 2.178803 -0.873017 11 1 0 -3.700598 0.298760 -1.362298 12 8 0 1.617621 1.199222 -0.374662 13 16 0 1.999249 -0.273483 -0.227264 14 8 0 1.763690 -1.363138 -1.134815 15 1 0 0.792488 2.078854 1.383949 16 1 0 0.138562 2.883868 -0.118440 17 6 0 0.718011 -0.608665 1.478597 18 1 0 1.167916 0.119765 2.147590 19 1 0 0.902044 -1.619001 1.829953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370495 0.000000 3 C 2.440447 1.437079 0.000000 4 C 2.818546 2.458745 1.422915 0.000000 5 C 2.424331 2.812327 2.465877 1.434450 0.000000 6 C 1.427944 2.431709 2.832846 2.439225 1.371383 7 H 1.090284 2.144592 3.436615 3.908523 3.397163 8 H 2.144293 1.088955 2.176463 3.437453 3.901169 9 C 4.234890 3.751672 2.449325 1.429790 2.496928 10 H 3.421308 3.901932 3.443703 2.176219 1.089691 11 H 2.171525 3.401348 3.920078 3.435292 2.147544 12 O 4.799185 4.129433 2.922824 2.539341 3.579304 13 S 4.646423 3.722244 2.770538 3.124040 4.225957 14 O 4.429311 3.649547 3.230748 3.779810 4.560614 15 H 4.924105 4.211403 2.794469 2.195911 3.436106 16 H 4.857123 4.609459 3.425430 2.180367 2.723889 17 C 3.731631 2.486500 1.426255 2.467308 3.764350 18 H 4.594826 3.416119 2.177208 2.798433 4.213508 19 H 4.050144 2.690165 2.162814 3.437533 4.617605 6 7 8 9 10 6 C 0.000000 7 H 2.170969 0.000000 8 H 3.426742 2.489163 0.000000 9 C 3.741109 5.323401 4.616118 0.000000 10 H 2.144093 4.304678 4.990699 2.717874 0.000000 11 H 1.087625 2.471032 4.306615 4.635550 2.493380 12 O 4.575278 5.808493 4.778133 1.801825 3.912745 13 S 4.865904 5.525017 4.053386 2.944047 4.852234 14 O 4.844246 5.102682 3.812658 4.004195 5.275784 15 H 4.613578 6.005660 4.922319 1.090120 3.699900 16 H 4.076050 5.922660 5.549003 1.087779 2.499478 17 C 4.245375 4.621818 2.699606 2.814147 4.631905 18 H 4.924439 5.537889 3.675863 2.674533 4.928498 19 H 4.857745 4.757919 2.445556 3.898895 5.564958 11 12 13 14 15 11 H 0.000000 12 O 5.483586 0.000000 13 S 5.839865 1.528472 0.000000 14 O 5.715951 2.676726 1.437528 0.000000 15 H 5.558635 2.132442 3.096089 4.374324 0.000000 16 H 4.792611 2.256390 3.666451 4.659519 1.825606 17 C 5.330873 2.740862 2.159602 2.914206 2.690216 18 H 6.004480 2.780147 2.546701 3.650771 2.135912 19 H 5.920523 3.648939 2.691917 3.098023 3.726265 16 17 18 19 16 H 0.000000 17 C 3.883823 0.000000 18 H 3.719506 1.086543 0.000000 19 H 4.965377 1.085402 1.787425 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): 1.7087083 0.8305242 0.7002050 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 343.1290758821 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.216043219797E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9994 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.52D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-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 -0.002195094 0.002712494 -0.000951366 2 6 0.001691163 0.002323394 0.002580238 3 6 -0.003542824 -0.000573868 -0.006244118 4 6 -0.001072235 -0.007000320 -0.004797329 5 6 0.003719499 0.000676525 0.003668046 6 6 -0.000565344 -0.002679399 0.001740315 7 1 0.000107994 -0.000029426 -0.000008317 8 1 0.000022824 0.000102353 0.000011730 9 6 0.034239356 -0.015902189 -0.019913910 10 1 0.000227740 -0.000050078 0.000143568 11 1 0.000096668 0.000179078 0.000022556 12 8 -0.034833348 0.024266829 0.017555213 13 16 -0.012586447 -0.006021824 0.025572976 14 8 -0.003909930 0.001695493 0.000945427 15 1 -0.001654126 0.000894929 0.000844272 16 1 0.001816816 -0.001149395 -0.001547912 17 6 0.018867732 0.001078913 -0.019436277 18 1 -0.000925106 -0.000530502 0.000801609 19 1 0.000494661 0.000006994 -0.000986720 ------------------------------------------------------------------- Cartesian Forces: Max 0.034833348 RMS 0.010035515 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 = 0.000005445 at pt 28 Maximum DWI gradient std dev = 0.003863791 at pt 25 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.85999 # 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 -2.564808 -1.149590 -0.213807 2 6 0 -1.462149 -1.381868 0.571554 3 6 0 -0.544154 -0.323392 0.871204 4 6 0 -0.804590 0.971904 0.353136 5 6 0 -1.958315 1.183652 -0.464825 6 6 0 -2.821256 0.149314 -0.738988 7 1 0 -3.257693 -1.956423 -0.453676 8 1 0 -1.254676 -2.376955 0.961985 9 6 0 0.239807 1.958752 0.451230 10 1 0 -2.136072 2.178503 -0.872050 11 1 0 -3.699895 0.300012 -1.362161 12 8 0 1.602372 1.210004 -0.366995 13 16 0 1.996519 -0.274839 -0.221632 14 8 0 1.761946 -1.362377 -1.134390 15 1 0 0.781586 2.085244 1.390281 16 1 0 0.150810 2.876057 -0.128892 17 6 0 0.728898 -0.608095 1.467291 18 1 0 1.161839 0.116297 2.153053 19 1 0 0.905596 -1.619022 1.822998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373536 0.000000 3 C 2.437805 1.432787 0.000000 4 C 2.814344 2.453637 1.419158 0.000000 5 C 2.423812 2.811078 2.460895 1.430028 0.000000 6 C 1.424337 2.430887 2.828668 2.436459 1.374659 7 H 1.090231 2.145969 3.432985 3.904325 3.398320 8 H 2.146010 1.088890 2.174904 3.433385 3.899849 9 C 4.239095 3.751116 2.449316 1.440227 2.504331 10 H 3.419547 3.900565 3.439856 2.174812 1.089568 11 H 2.169904 3.402276 3.916025 3.431687 2.149217 12 O 4.791299 4.121888 2.914106 2.523637 3.562128 13 S 4.644454 3.717128 2.766165 3.119445 4.222209 14 O 4.428720 3.647659 3.228002 3.774746 4.557513 15 H 4.922967 4.210170 2.797955 2.197988 3.429481 16 H 4.856710 4.606755 3.423395 2.184248 2.724975 17 C 3.737353 2.490333 1.434238 2.467655 3.763582 18 H 4.592646 3.410419 2.178733 2.799751 4.210450 19 H 4.051252 2.688600 2.164797 3.434839 4.614228 6 7 8 9 10 6 C 0.000000 7 H 2.169334 0.000000 8 H 3.424839 2.488578 0.000000 9 C 3.749772 5.327283 4.614402 0.000000 10 H 2.145877 4.304728 4.989263 2.728399 0.000000 11 H 1.087686 2.472324 4.306612 4.643388 2.492886 12 O 4.564200 5.801207 4.774431 1.756901 3.894745 13 S 4.864002 5.521622 4.048470 2.920224 4.849767 14 O 4.842241 5.100298 3.811059 3.982586 5.272685 15 H 4.611082 6.004250 4.923518 1.091486 3.693178 16 H 4.079279 5.922519 5.546129 1.088995 2.503736 17 C 4.247933 4.626122 2.705322 2.803622 4.630950 18 H 4.922402 5.533847 3.670763 2.672262 4.927490 19 H 4.855946 4.757105 2.445931 3.889150 5.562034 11 12 13 14 15 11 H 0.000000 12 O 5.471058 0.000000 13 S 5.837842 1.543127 0.000000 14 O 5.713767 2.689145 1.439059 0.000000 15 H 5.553977 2.127853 3.105530 4.384195 0.000000 16 H 4.794256 2.222489 3.652860 4.644471 1.825144 17 C 5.333354 2.726361 2.137845 2.899116 2.694955 18 H 6.002245 2.782249 2.547314 3.654297 2.145499 19 H 5.919330 3.644853 2.679076 3.089554 3.731516 16 17 18 19 16 H 0.000000 17 C 3.875732 0.000000 18 H 3.720984 1.087406 0.000000 19 H 4.958357 1.086150 1.784917 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): 1.7146805 0.8329623 0.7014021 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 343.3826954740 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.272455728173E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9992 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=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-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 -0.002503437 0.002905484 -0.000939495 2 6 0.001740932 0.002394425 0.002887109 3 6 -0.003332866 -0.001340859 -0.006767916 4 6 -0.000643496 -0.007019771 -0.005770800 5 6 0.003940826 0.000879000 0.004100416 6 6 -0.000643983 -0.002849993 0.002011826 7 1 0.000118501 -0.000038697 -0.000011667 8 1 0.000001504 0.000094374 0.000014377 9 6 0.037737913 -0.018047109 -0.022228099 10 1 0.000242143 -0.000045458 0.000156412 11 1 0.000115473 0.000203678 0.000017930 12 8 -0.038534174 0.027605614 0.019321282 13 16 -0.013784924 -0.007032165 0.028813511 14 8 -0.004517910 0.002048525 0.001139457 15 1 -0.001821630 0.000990108 0.000730984 16 1 0.001888363 -0.001209219 -0.001608887 17 6 0.020346659 0.001075464 -0.021460959 18 1 -0.000948267 -0.000601724 0.000744035 19 1 0.000598373 -0.000011677 -0.001149517 ------------------------------------------------------------------- Cartesian Forces: Max 0.038534174 RMS 0.011138461 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 = 0.000006603 at pt 28 Maximum DWI gradient std dev = 0.003245082 at pt 24 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.12574 # 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 -2.566147 -1.148076 -0.214266 2 6 0 -1.461261 -1.380655 0.573086 3 6 0 -0.545776 -0.324237 0.867623 4 6 0 -0.804788 0.968308 0.349968 5 6 0 -1.956264 1.184151 -0.462651 6 6 0 -2.821599 0.147846 -0.737896 7 1 0 -3.256980 -1.956687 -0.453748 8 1 0 -1.254762 -2.376439 0.962097 9 6 0 0.259627 1.949142 0.439386 10 1 0 -2.134602 2.178271 -0.871075 11 1 0 -3.699152 0.301315 -1.362046 12 8 0 1.587137 1.221036 -0.359383 13 16 0 1.993784 -0.276253 -0.215849 14 8 0 1.760110 -1.361508 -1.133912 15 1 0 0.770686 2.091551 1.395082 16 1 0 0.162321 2.868588 -0.138744 17 6 0 0.739525 -0.607596 1.455936 18 1 0 1.156274 0.112673 2.157483 19 1 0 0.909553 -1.619189 1.815561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376514 0.000000 3 C 2.435384 1.428595 0.000000 4 C 2.810662 2.449156 1.416237 0.000000 5 C 2.423413 2.809983 2.456489 1.425774 0.000000 6 C 1.420864 2.430125 2.824876 2.433953 1.377858 7 H 1.090163 2.147280 3.429511 3.900615 3.399530 8 H 2.147658 1.088833 2.173274 3.429943 3.898693 9 C 4.243232 3.750584 2.449554 1.450176 2.511783 10 H 3.417925 3.899352 3.436566 2.173330 1.089445 11 H 2.168370 3.403221 3.912355 3.428296 2.150807 12 O 4.783672 4.114733 2.905638 2.507660 3.545097 13 S 4.642526 3.712069 2.761445 3.114656 4.218597 14 O 4.428070 3.645743 3.224777 3.769436 4.554383 15 H 4.921344 4.208738 2.801306 2.199103 3.422104 16 H 4.856318 4.604214 3.421740 2.187511 2.725921 17 C 3.742882 2.494094 1.441667 2.468105 3.762793 18 H 4.590327 3.404678 2.179817 2.800890 4.207262 19 H 4.052485 2.687266 2.166441 3.432501 4.611059 6 7 8 9 10 6 C 0.000000 7 H 2.167800 0.000000 8 H 3.423005 2.487908 0.000000 9 C 3.758273 5.331015 4.612727 0.000000 10 H 2.147633 4.304855 4.987988 2.739004 0.000000 11 H 1.087757 2.473680 4.306628 4.651067 2.492355 12 O 4.553236 5.794161 4.771218 1.711856 3.876787 13 S 4.862129 5.518241 4.043685 2.896379 4.847430 14 O 4.840148 5.097848 3.809566 3.960697 5.269526 15 H 4.607829 6.002374 4.924718 1.093076 3.685605 16 H 4.082303 5.922341 5.543490 1.090451 2.507729 17 C 4.250317 4.630227 2.711063 2.792953 4.629973 18 H 4.920155 5.529701 3.665750 2.669916 4.926330 19 H 4.854281 4.756434 2.446648 3.879335 5.559280 11 12 13 14 15 11 H 0.000000 12 O 5.458578 0.000000 13 S 5.835826 1.558151 0.000000 14 O 5.711441 2.701731 1.440563 0.000000 15 H 5.548526 2.121918 3.114090 4.392993 0.000000 16 H 4.795658 2.189340 3.640085 4.630011 1.823873 17 C 5.335634 2.712512 2.116085 2.883971 2.700012 18 H 5.999819 2.783653 2.546643 3.656653 2.155433 19 H 5.918249 3.640931 2.665644 3.080461 3.737068 16 17 18 19 16 H 0.000000 17 C 3.867819 0.000000 18 H 3.722320 1.088410 0.000000 19 H 4.951545 1.086996 1.782450 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): 1.7206190 0.8354091 0.7025651 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 343.6427897552 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.333135970857E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9990 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=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-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 -0.002686806 0.002923967 -0.000798379 2 6 0.001648148 0.002285074 0.003049400 3 6 -0.002705035 -0.002131793 -0.007042507 4 6 0.000112527 -0.006652335 -0.006609055 5 6 0.003960432 0.001042229 0.004313995 6 6 -0.000680435 -0.002773620 0.002238328 7 1 0.000118003 -0.000043410 -0.000009361 8 1 -0.000029323 0.000078725 0.000023561 9 6 0.039120771 -0.019355383 -0.023485134 10 1 0.000244935 -0.000034273 0.000168216 11 1 0.000127770 0.000224251 0.000020248 12 8 -0.040247094 0.029450755 0.020027892 13 16 -0.014629430 -0.007599501 0.031249396 14 8 -0.005030790 0.002531703 0.001367094 15 1 -0.001876921 0.001011945 0.000525275 16 1 0.001856637 -0.001210044 -0.001601777 17 6 0.020886180 0.000944446 -0.022742155 18 1 -0.000895703 -0.000653030 0.000605020 19 1 0.000706134 -0.000039704 -0.001300056 ------------------------------------------------------------------- Cartesian Forces: Max 0.040247094 RMS 0.011719667 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 = 0.000007101 at pt 19 Maximum DWI gradient std dev = 0.002859610 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.39150 # 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 -2.567517 -1.146624 -0.214614 2 6 0 -1.460470 -1.379562 0.574632 3 6 0 -0.546957 -0.325454 0.864036 4 6 0 -0.804539 0.965050 0.346488 5 6 0 -1.954293 1.184706 -0.460471 6 6 0 -2.821941 0.146506 -0.736724 7 1 0 -3.256319 -1.956953 -0.453785 8 1 0 -1.255050 -2.376042 0.962283 9 6 0 0.279163 1.939328 0.427455 10 1 0 -2.133177 2.178126 -0.870046 11 1 0 -3.698379 0.302700 -1.361897 12 8 0 1.571986 1.232223 -0.351883 13 16 0 1.990982 -0.277701 -0.209809 14 8 0 1.758138 -1.360452 -1.133354 15 1 0 0.759951 2.097651 1.398300 16 1 0 0.173090 2.861434 -0.148137 17 6 0 0.749978 -0.607202 1.444363 18 1 0 1.151325 0.108862 2.160788 19 1 0 0.914056 -1.619546 1.807441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379392 0.000000 3 C 2.433201 1.424571 0.000000 4 C 2.807507 2.445302 1.414074 0.000000 5 C 2.423137 2.809051 2.452650 1.421747 0.000000 6 C 1.417574 2.429432 2.821477 2.431723 1.380938 7 H 1.090084 2.148510 3.426234 3.897405 3.400785 8 H 2.149215 1.088781 2.171626 3.427107 3.897704 9 C 4.247228 3.750068 2.449962 1.459514 2.519165 10 H 3.416461 3.898303 3.433809 2.171816 1.089327 11 H 2.166944 3.404171 3.909068 3.425142 2.152287 12 O 4.776321 4.107997 2.897367 2.491380 3.528271 13 S 4.640578 3.707016 2.756186 3.109475 4.215052 14 O 4.427313 3.643764 3.220909 3.763670 4.551126 15 H 4.919234 4.207102 2.804440 2.199255 3.414032 16 H 4.855912 4.601843 3.420412 2.190133 2.726669 17 C 3.748193 2.497809 1.448517 2.468568 3.761968 18 H 4.587872 3.398937 2.180450 2.801812 4.203963 19 H 4.053852 2.686222 2.167775 3.430465 4.608110 6 7 8 9 10 6 C 0.000000 7 H 2.166397 0.000000 8 H 3.421261 2.487160 0.000000 9 C 3.766480 5.334531 4.611103 0.000000 10 H 2.149337 4.305066 4.986881 2.749531 0.000000 11 H 1.087833 2.475099 4.306661 4.658452 2.491786 12 O 4.542409 5.787379 4.768516 1.666960 3.858945 13 S 4.860229 5.514851 4.039005 2.872568 4.845171 14 O 4.837909 5.095332 3.808204 3.938533 5.266231 15 H 4.603830 6.000038 4.925878 1.094880 3.677235 16 H 4.085031 5.922087 5.541099 1.092172 2.511360 17 C 4.252508 4.634135 2.716861 2.782189 4.628943 18 H 4.917707 5.525478 3.660847 2.667530 4.925014 19 H 4.852772 4.755945 2.447774 3.869500 5.556696 11 12 13 14 15 11 H 0.000000 12 O 5.446181 0.000000 13 S 5.833781 1.573408 0.000000 14 O 5.708930 2.714280 1.442048 0.000000 15 H 5.542314 2.114594 3.121498 4.400469 0.000000 16 H 4.796728 2.157024 3.628045 4.615989 1.821878 17 C 5.337686 2.699200 2.094026 2.868518 2.705264 18 H 5.997209 2.784316 2.544442 3.657661 2.165606 19 H 5.917287 3.637051 2.651342 3.070486 3.742820 16 17 18 19 16 H 0.000000 17 C 3.860089 0.000000 18 H 3.723538 1.089538 0.000000 19 H 4.944947 1.087929 1.780040 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): 1.7266214 0.8378926 0.7037084 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 343.9129976568 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 0.000013 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.395135410735E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-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 -0.002747241 0.002796717 -0.000542414 2 6 0.001439580 0.002023248 0.003072399 3 6 -0.001778123 -0.002835182 -0.007146516 4 6 0.001072046 -0.006077192 -0.007265617 5 6 0.003814399 0.001150018 0.004317605 6 6 -0.000677525 -0.002479271 0.002420921 7 1 0.000105731 -0.000041973 -0.000000398 8 1 -0.000066716 0.000058235 0.000040145 9 6 0.038235813 -0.019589499 -0.023554171 10 1 0.000236959 -0.000017968 0.000181057 11 1 0.000132003 0.000240271 0.000031297 12 8 -0.039749981 0.029641470 0.019544532 13 16 -0.015096366 -0.007742205 0.032861357 14 8 -0.005449115 0.003129605 0.001618089 15 1 -0.001825157 0.000967464 0.000272548 16 1 0.001721775 -0.001149769 -0.001534766 17 6 0.020608604 0.000687117 -0.023303682 18 1 -0.000782766 -0.000684789 0.000414080 19 1 0.000806079 -0.000076297 -0.001426464 ------------------------------------------------------------------- Cartesian Forces: Max 0.039749981 RMS 0.011747163 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= -0.0023894765 Current lowest Hessian eigenvalue = 0.0002647194 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007315 at pt 19 Maximum DWI gradient std dev = 0.002621297 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.65724 # 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 -2.568927 -1.145230 -0.214813 2 6 0 -1.459788 -1.378605 0.576197 3 6 0 -0.547635 -0.327038 0.860328 4 6 0 -0.803760 0.962033 0.342625 5 6 0 -1.952380 1.185315 -0.458280 6 6 0 -2.822283 0.145329 -0.735436 7 1 0 -3.255749 -1.957192 -0.453744 8 1 0 -1.255585 -2.375767 0.962601 9 6 0 0.298207 1.929423 0.415475 10 1 0 -2.131787 2.178086 -0.868900 11 1 0 -3.697589 0.304208 -1.361649 12 8 0 1.557042 1.243473 -0.344599 13 16 0 1.988052 -0.279182 -0.203367 14 8 0 1.755965 -1.359117 -1.132681 15 1 0 0.749469 2.103483 1.399952 16 1 0 0.183030 2.854617 -0.157201 17 6 0 0.760393 -0.606958 1.432353 18 1 0 1.147063 0.104787 2.162910 19 1 0 0.919247 -1.620160 1.798411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382154 0.000000 3 C 2.431252 1.420756 0.000000 4 C 2.804836 2.442031 1.412558 0.000000 5 C 2.422983 2.808287 2.449336 1.417967 0.000000 6 C 1.414489 2.428816 2.818442 2.429744 1.383878 7 H 1.089998 2.149655 3.423167 3.894654 3.402080 8 H 2.150673 1.088733 2.170010 3.424825 3.896888 9 C 4.251025 3.749591 2.450502 1.468156 2.526318 10 H 3.415164 3.897427 3.431532 2.170308 1.089215 11 H 2.165636 3.405122 3.906131 3.422211 2.153644 12 O 4.769315 4.101759 2.889294 2.474848 3.511744 13 S 4.638559 3.701899 2.750171 3.103697 4.211500 14 O 4.426390 3.641664 3.216185 3.757188 4.547612 15 H 4.916640 4.205273 2.807330 2.198492 3.405296 16 H 4.855447 4.599662 3.419381 2.192135 2.727121 17 C 3.753301 2.501529 1.454821 2.468970 3.761100 18 H 4.585269 3.393197 2.180641 2.802502 4.200562 19 H 4.055365 2.685510 2.168849 3.428671 4.605387 6 7 8 9 10 6 C 0.000000 7 H 2.165142 0.000000 8 H 3.419620 2.486342 0.000000 9 C 3.774261 5.337783 4.609586 0.000000 10 H 2.150976 4.305365 4.985951 2.759769 0.000000 11 H 1.087909 2.476579 4.306714 4.665391 2.491176 12 O 4.531795 5.780928 4.766397 1.622623 3.841335 13 S 4.858254 5.511430 4.034394 2.848943 4.842951 14 O 4.835444 5.092733 3.806997 3.916165 5.262700 15 H 4.599093 5.997253 4.926987 1.096873 3.668091 16 H 4.087359 5.921710 5.538997 1.094169 2.514476 17 C 4.254505 4.637876 2.722778 2.771442 4.627844 18 H 4.915055 5.521176 3.656037 2.665217 4.923545 19 H 4.851430 4.755668 2.449370 3.859760 5.554280 11 12 13 14 15 11 H 0.000000 12 O 5.433945 0.000000 13 S 5.831678 1.588771 0.000000 14 O 5.706166 2.726558 1.443520 0.000000 15 H 5.535355 2.106004 3.127589 4.406458 0.000000 16 H 4.797341 2.125750 3.616757 4.602309 1.819281 17 C 5.339501 2.686317 2.071270 2.852421 2.710657 18 H 5.994408 2.784293 2.540464 3.657143 2.175999 19 H 5.916447 3.633135 2.635846 3.059338 3.748748 16 17 18 19 16 H 0.000000 17 C 3.852601 0.000000 18 H 3.724760 1.090783 0.000000 19 H 4.938630 1.088950 1.777696 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): 1.7327887 0.8404423 0.7048416 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 344.1962478689 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.455427418718E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-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 -0.002697522 0.002561520 -0.000192386 2 6 0.001151167 0.001645051 0.002969297 3 6 -0.000678315 -0.003382968 -0.007154151 4 6 0.002083538 -0.005448484 -0.007711018 5 6 0.003540412 0.001191514 0.004131120 6 6 -0.000643173 -0.002014086 0.002562833 7 1 0.000081488 -0.000033173 0.000016184 8 1 -0.000107368 0.000035759 0.000064325 9 6 0.035043171 -0.018552510 -0.022354276 10 1 0.000219235 0.000001884 0.000196536 11 1 0.000126971 0.000251231 0.000052144 12 8 -0.036917780 0.028125788 0.017788134 13 16 -0.015127744 -0.007526417 0.033642474 14 8 -0.005782267 0.003812305 0.001875518 15 1 -0.001683466 0.000871825 0.000019976 16 1 0.001489057 -0.001028314 -0.001416355 17 6 0.019645752 0.000309956 -0.023173695 18 1 -0.000628789 -0.000700212 0.000201206 19 1 0.000885635 -0.000120668 -0.001517866 ------------------------------------------------------------------- Cartesian Forces: Max 0.036917780 RMS 0.011217667 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 = 0.000007439 at pt 29 Maximum DWI gradient std dev = 0.002561287 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.92298 # 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 -2.570400 -1.143873 -0.214810 2 6 0 -1.459227 -1.377805 0.577803 3 6 0 -0.547723 -0.329018 0.856323 4 6 0 -0.802363 0.959116 0.338253 5 6 0 -1.950493 1.185977 -0.456061 6 6 0 -2.822627 0.144352 -0.733972 7 1 0 -3.255333 -1.957364 -0.453558 8 1 0 -1.256437 -2.375618 0.963133 9 6 0 0.316437 1.919644 0.403520 10 1 0 -2.130428 2.178181 -0.867541 11 1 0 -3.696804 0.305897 -1.361207 12 8 0 1.542523 1.254680 -0.337708 13 16 0 1.984923 -0.280709 -0.196309 14 8 0 1.753486 -1.357372 -1.131846 15 1 0 0.739247 2.109044 1.400100 16 1 0 0.191956 2.848213 -0.166064 17 6 0 0.770970 -0.606936 1.419600 18 1 0 1.143550 0.100302 2.163780 19 1 0 0.925300 -1.621141 1.788153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384797 0.000000 3 C 2.429513 1.417169 0.000000 4 C 2.802570 2.439274 1.411569 0.000000 5 C 2.422950 2.807703 2.446492 1.414427 0.000000 6 C 1.411621 2.428287 2.815725 2.427957 1.386663 7 H 1.089909 2.150719 3.420299 3.892285 3.403410 8 H 2.152032 1.088685 2.168469 3.423027 3.896253 9 C 4.254562 3.749204 2.451180 1.476004 2.533006 10 H 3.414042 3.896739 3.429681 2.168829 1.089111 11 H 2.164451 3.406077 3.903494 3.419452 2.154862 12 O 4.762803 4.096173 2.881481 2.458204 3.495696 13 S 4.636417 3.696625 2.743113 3.097078 4.207867 14 O 4.425215 3.639346 3.210280 3.749624 4.543652 15 H 4.913569 4.203282 2.810005 2.196910 3.395893 16 H 4.854867 4.597714 3.418654 2.193557 2.727126 17 C 3.758237 2.505322 1.460641 2.469252 3.760187 18 H 4.582475 3.387413 2.180404 2.802978 4.197066 19 H 4.057038 2.685168 2.169720 3.427062 4.602890 6 7 8 9 10 6 C 0.000000 7 H 2.164041 0.000000 8 H 3.418094 2.485465 0.000000 9 C 3.781438 5.340722 4.608295 0.000000 10 H 2.152543 4.305755 4.985210 2.769402 0.000000 11 H 1.087982 2.478118 4.306794 4.671675 2.490520 12 O 4.521546 5.774951 4.765021 1.579519 3.824153 13 S 4.856161 5.507961 4.029809 2.825809 4.840745 14 O 4.832627 5.090023 3.805969 3.893751 5.258782 15 H 4.593607 5.994029 4.928072 1.099005 3.658144 16 H 4.089143 5.921150 5.537268 1.096431 2.516839 17 C 4.256318 4.641497 2.728915 2.760910 4.626662 18 H 4.912175 5.516758 3.651256 2.663200 4.921933 19 H 4.850261 4.755629 2.451503 3.850335 5.552030 11 12 13 14 15 11 H 0.000000 12 O 5.422018 0.000000 13 S 5.829504 1.604098 0.000000 14 O 5.703046 2.738244 1.444990 0.000000 15 H 5.527631 2.096465 3.132276 4.410836 0.000000 16 H 4.797311 2.095911 3.606356 4.588906 1.816251 17 C 5.341082 2.673768 2.047259 2.835202 2.716235 18 H 5.991396 2.783740 2.534384 3.654859 2.186712 19 H 5.915723 3.629131 2.618711 3.046615 3.754927 16 17 18 19 16 H 0.000000 17 C 3.845470 0.000000 18 H 3.726220 1.092156 0.000000 19 H 4.932736 1.090074 1.775414 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): 1.7392384 0.8430928 0.7059698 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 344.4948800756 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.511045147013E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-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=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-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 -0.002553445 0.002254799 0.000231515 2 6 0.000819470 0.001185147 0.002750852 3 6 0.000483657 -0.003746019 -0.007118818 4 6 0.002994047 -0.004868061 -0.007918222 5 6 0.003163522 0.001157176 0.003771094 6 6 -0.000589320 -0.001430137 0.002664776 7 1 0.000044997 -0.000016039 0.000041911 8 1 -0.000147894 0.000013798 0.000095772 9 6 0.029609656 -0.016120537 -0.019862513 10 1 0.000192375 0.000023784 0.000215591 11 1 0.000111151 0.000256290 0.000083560 12 8 -0.031728250 0.024939814 0.014736976 13 16 -0.014618950 -0.007028591 0.033552907 14 8 -0.006042008 0.004540111 0.002114880 15 1 -0.001473933 0.000743585 -0.000191262 16 1 0.001169306 -0.000849040 -0.001254055 17 6 0.018087639 -0.000179671 -0.022344921 18 1 -0.000453614 -0.000703933 -0.000006510 19 1 0.000931595 -0.000172476 -0.001563535 ------------------------------------------------------------------- Cartesian Forces: Max 0.033552907 RMS 0.010157799 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 = 0.000007436 at pt 29 Maximum DWI gradient std dev = 0.002789288 at pt 36 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 3.18867 # 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 -2.571977 -1.142524 -0.214512 2 6 0 -1.458800 -1.377200 0.579474 3 6 0 -0.547076 -0.331478 0.851740 4 6 0 -0.800231 0.956112 0.333169 5 6 0 -1.948598 1.186688 -0.453794 6 6 0 -2.822987 0.143629 -0.732234 7 1 0 -3.255184 -1.957392 -0.453100 8 1 0 -1.257716 -2.375607 0.964014 9 6 0 0.333294 1.910382 0.391743 10 1 0 -2.129103 2.178462 -0.865814 11 1 0 -3.696074 0.307855 -1.360412 12 8 0 1.528834 1.265682 -0.331533 13 16 0 1.981521 -0.282321 -0.188311 14 8 0 1.750518 -1.355008 -1.130780 15 1 0 0.729225 2.114400 1.398824 16 1 0 0.199510 2.842386 -0.174863 17 6 0 0.781969 -0.607261 1.405677 18 1 0 1.140864 0.095135 2.163289 19 1 0 0.932452 -1.622688 1.776185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387317 0.000000 3 C 2.427945 1.413826 0.000000 4 C 2.800592 2.436950 1.410989 0.000000 5 C 2.423033 2.807323 2.444077 1.411107 0.000000 6 C 1.408983 2.427860 2.813267 2.426264 1.389265 7 H 1.089819 2.151704 3.417610 3.890183 3.404763 8 H 2.153299 1.088633 2.167044 3.421639 3.895823 9 C 4.257744 3.749005 2.452057 1.482882 2.538837 10 H 3.413104 3.896266 3.428206 2.167395 1.089017 11 H 2.163396 3.407046 3.901097 3.416777 2.155916 12 O 4.757079 4.091541 2.874101 2.441762 3.480477 13 S 4.634111 3.691079 2.734579 3.089304 4.204081 14 O 4.423647 3.636644 3.202645 3.740420 4.538941 15 H 4.910025 4.201197 2.812572 2.194649 3.385791 16 H 4.854093 4.596076 3.418291 2.194449 2.726445 17 C 3.763041 2.509276 1.466037 2.469366 3.759240 18 H 4.579402 3.381492 2.179747 2.803296 4.193493 19 H 4.058873 2.685231 2.170443 3.425594 4.600635 6 7 8 9 10 6 C 0.000000 7 H 2.163100 0.000000 8 H 3.416705 2.484550 0.000000 9 C 3.787723 5.343277 4.607441 0.000000 10 H 2.154034 4.306237 4.984689 2.777897 0.000000 11 H 1.088053 2.479707 4.306914 4.676959 2.489818 12 O 4.511974 5.769733 4.764692 1.538858 3.807772 13 S 4.853924 5.504458 4.025215 2.803759 4.838563 14 O 4.829254 5.087157 3.805162 3.871611 5.254243 15 H 4.587325 5.990378 4.929215 1.101180 3.647290 16 H 4.090163 5.920321 5.536063 1.098895 2.518064 17 C 4.257958 4.645053 2.735404 2.750982 4.625393 18 H 4.909024 5.512131 3.646370 2.661892 4.920203 19 H 4.849263 4.755842 2.454250 3.841648 5.549956 11 12 13 14 15 11 H 0.000000 12 O 5.410701 0.000000 13 S 5.827282 1.619182 0.000000 14 O 5.699404 2.748810 1.446467 0.000000 15 H 5.519081 2.086584 3.135524 4.413471 0.000000 16 H 4.796347 2.068246 3.597157 4.575753 1.813023 17 C 5.342430 2.661507 2.021215 2.816172 2.722180 18 H 5.988129 2.782955 2.525708 3.650408 2.198018 19 H 5.915107 3.625028 2.599303 3.031721 3.761586 16 17 18 19 16 H 0.000000 17 C 3.838936 0.000000 18 H 3.728336 1.093682 0.000000 19 H 4.927542 1.091335 1.773189 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): 1.7461147 0.8458851 0.7070896 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 344.8100393644 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.559315644446E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=1.34D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-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 -0.002332277 0.001908720 0.000710172 2 6 0.000481474 0.000674671 0.002419724 3 6 0.001606121 -0.003919722 -0.007067901 4 6 0.003657241 -0.004380080 -0.007848948 5 6 0.002692180 0.001037268 0.003245407 6 6 -0.000534887 -0.000784570 0.002721066 7 1 -0.000004467 0.000010148 0.000079456 8 1 -0.000184555 -0.000005550 0.000133184 9 6 0.022240394 -0.012337191 -0.016193289 10 1 0.000156217 0.000046117 0.000237893 11 1 0.000082048 0.000253764 0.000126189 12 8 -0.024392426 0.020273689 0.010519418 13 16 -0.013405585 -0.006308329 0.032478588 14 8 -0.006236639 0.005259968 0.002299187 15 1 -0.001219333 0.000602614 -0.000330569 16 1 0.000783619 -0.000622624 -0.001055426 17 6 0.015960649 -0.000776124 -0.020741365 18 1 -0.000278049 -0.000700800 -0.000182470 19 1 0.000928274 -0.000231972 -0.001550315 ------------------------------------------------------------------- Cartesian Forces: Max 0.032478588 RMS 0.008656280 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 = 0.000007037 at pt 29 Maximum DWI gradient std dev = 0.003422773 at pt 36 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 3.45422 # 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 -2.573728 -1.141139 -0.213746 2 6 0 -1.458533 -1.376870 0.581226 3 6 0 -0.545427 -0.334588 0.846122 4 6 0 -0.797201 0.952764 0.327067 5 6 0 -1.946674 1.187433 -0.451481 6 6 0 -2.823399 0.143253 -0.730061 7 1 0 -3.255538 -1.957132 -0.452099 8 1 0 -1.259609 -2.375759 0.965475 9 6 0 0.347740 1.902370 0.380458 10 1 0 -2.127856 2.179012 -0.863459 11 1 0 -3.695530 0.310206 -1.358968 12 8 0 1.516777 1.276164 -0.326667 13 16 0 1.977811 -0.284066 -0.178911 14 8 0 1.746747 -1.351673 -1.129382 15 1 0 0.719325 2.119692 1.396213 16 1 0 0.205021 2.837463 -0.183710 17 6 0 0.793641 -0.608181 1.390092 18 1 0 1.139115 0.088800 2.161295 19 1 0 0.940946 -1.625180 1.761845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389679 0.000000 3 C 2.426489 1.410774 0.000000 4 C 2.798742 2.434985 1.410704 0.000000 5 C 2.423214 2.807208 2.442093 1.408010 0.000000 6 C 1.406621 2.427572 2.811022 2.424522 1.391606 7 H 1.089735 2.152602 3.415074 3.888189 3.406085 8 H 2.154473 1.088576 2.165798 3.420592 3.895659 9 C 4.260399 3.749178 2.453277 1.488453 2.543146 10 H 3.412379 3.896075 3.427088 2.166028 1.088936 11 H 2.162494 3.408040 3.898889 3.414075 2.156747 12 O 4.752718 4.088438 2.867515 2.426201 3.466834 13 S 4.631661 3.685171 2.723963 3.080009 4.200141 14 O 4.421450 3.633268 3.192356 3.728720 4.532987 15 H 4.906036 4.199193 2.815261 2.191951 3.375001 16 H 4.853001 4.594903 3.418426 2.194865 2.724718 17 C 3.767693 2.513450 1.471006 2.469281 3.758317 18 H 4.575890 3.375290 2.178674 2.803595 4.189950 19 H 4.060811 2.685706 2.171055 3.424258 4.598691 6 7 8 9 10 6 C 0.000000 7 H 2.162319 0.000000 8 H 3.415509 2.483646 0.000000 9 C 3.792607 5.345327 4.607407 0.000000 10 H 2.155432 4.306805 4.984455 2.784319 0.000000 11 H 1.088122 2.481295 4.307105 4.680664 2.489089 12 O 4.503703 5.765842 4.765973 1.502933 3.792970 13 S 4.851596 5.501065 4.020657 2.783977 4.836513 14 O 4.824987 5.084108 3.804649 3.850407 5.248714 15 H 4.580202 5.986342 4.930599 1.103206 3.635392 16 H 4.090060 5.919091 5.535652 1.101387 2.517524 17 C 4.259423 4.648568 2.742347 2.742454 4.624076 18 H 4.905550 5.507145 3.641142 2.662084 4.918457 19 H 4.848427 4.756282 2.457645 3.834545 5.548121 11 12 13 14 15 11 H 0.000000 12 O 5.400635 0.000000 13 S 5.825160 1.633617 0.000000 14 O 5.694992 2.757312 1.447953 0.000000 15 H 5.509647 2.077446 3.137333 4.414137 0.000000 16 H 4.794012 2.044209 3.589812 4.562902 1.809934 17 C 5.343540 2.649707 1.992255 2.794448 2.728892 18 H 5.984569 2.782520 2.513763 3.643177 2.210452 19 H 5.914568 3.620948 2.576860 3.013854 3.769201 16 17 18 19 16 H 0.000000 17 C 3.833509 0.000000 18 H 3.731853 1.095394 0.000000 19 H 4.923612 1.092788 1.771034 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): 1.7535640 0.8488486 0.7081751 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 345.1385526293 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.598392910073E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-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 -0.002060038 0.001554128 0.001216913 2 6 0.000181120 0.000148099 0.001970065 3 6 0.002563174 -0.003908489 -0.006994098 4 6 0.003939720 -0.003967018 -0.007450338 5 6 0.002126693 0.000825526 0.002561745 6 6 -0.000512979 -0.000154410 0.002716506 7 1 -0.000067655 0.000044986 0.000132803 8 1 -0.000212202 -0.000020503 0.000172335 9 6 0.013834776 -0.007642772 -0.011801288 10 1 0.000110311 0.000066044 0.000260273 11 1 0.000035990 0.000240608 0.000179850 12 8 -0.015710900 0.014677841 0.005638240 13 16 -0.011263471 -0.005384043 0.030200745 14 8 -0.006362586 0.005891210 0.002368305 15 1 -0.000942650 0.000469794 -0.000384133 16 1 0.000376692 -0.000376491 -0.000833805 17 6 0.013237731 -0.001470019 -0.018199262 18 1 -0.000128928 -0.000695222 -0.000295118 19 1 0.000855202 -0.000299269 -0.001459737 ------------------------------------------------------------------- Cartesian Forces: Max 0.030200745 RMS 0.006927673 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 = 0.000005851 at pt 33 Maximum DWI gradient std dev = 0.004437636 at pt 36 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 = 0.26519 NET REACTION COORDINATE UP TO THIS POINT = 3.71941 # 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 -2.575743 -1.139680 -0.212212 2 6 0 -1.458456 -1.376979 0.582991 3 6 0 -0.542415 -0.338577 0.838849 4 6 0 -0.793150 0.948798 0.319649 5 6 0 -1.944784 1.188147 -0.449226 6 6 0 -2.823961 0.143360 -0.727249 7 1 0 -3.256876 -1.956314 -0.449989 8 1 0 -1.262349 -2.376120 0.967845 9 6 0 0.358144 1.896784 0.370212 10 1 0 -2.126846 2.179942 -0.860130 11 1 0 -3.695517 0.313049 -1.356339 12 8 0 1.507736 1.285528 -0.324029 13 16 0 1.973987 -0.285953 -0.167711 14 8 0 1.741718 -1.346863 -1.127564 15 1 0 0.709658 2.125116 1.392367 16 1 0 0.207454 2.833979 -0.192605 17 6 0 0.805842 -0.610159 1.372806 18 1 0 1.138311 0.080562 2.157904 19 1 0 0.950647 -1.629279 1.744675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391757 0.000000 3 C 2.425061 1.408145 0.000000 4 C 2.796829 2.433355 1.410592 0.000000 5 C 2.423441 2.807464 2.440627 1.405246 0.000000 6 C 1.404660 2.427502 2.808982 2.422585 1.393495 7 H 1.089665 2.153367 3.412693 3.886124 3.407230 8 H 2.155533 1.088510 2.164839 3.419852 3.895871 9 C 4.262279 3.750045 2.455090 1.492218 2.545019 10 H 3.411920 3.896284 3.426352 2.164796 1.088874 11 H 2.161792 3.409052 3.896860 3.411282 2.157248 12 O 4.750678 4.087778 2.862363 2.412838 3.456162 13 S 4.629349 3.679070 2.710759 3.069069 4.196307 14 O 4.418287 3.628777 3.178158 3.713495 4.525120 15 H 4.901778 4.197675 2.818484 2.189264 3.363842 16 H 4.851447 4.594450 3.419256 2.194886 2.721534 17 C 3.771974 2.517710 1.475352 2.469060 3.757611 18 H 4.571722 3.368676 2.177251 2.804203 4.186806 19 H 4.062578 2.686437 2.171559 3.423158 4.597240 6 7 8 9 10 6 C 0.000000 7 H 2.161694 0.000000 8 H 3.414639 2.482867 0.000000 9 C 3.795354 5.346724 4.608782 0.000000 10 H 2.156686 4.307412 4.984632 2.787310 0.000000 11 H 1.088190 2.482717 4.307409 4.682026 2.488422 12 O 4.497859 5.764281 4.769694 1.475523 3.781213 13 S 4.849506 5.498337 4.016485 2.768511 4.834968 14 O 4.819382 5.080991 3.804540 3.831300 5.241723 15 H 4.572372 5.982118 4.932561 1.104761 3.622499 16 H 4.088368 5.917325 5.536434 1.103542 2.514421 17 C 4.260692 4.651923 2.749550 2.736858 4.622913 18 H 4.901801 5.501603 3.635202 2.665177 4.917029 19 H 4.847714 4.756758 2.461420 3.830579 5.546723 11 12 13 14 15 11 H 0.000000 12 O 5.393072 0.000000 13 S 5.823652 1.646627 0.000000 14 O 5.689567 2.762227 1.449412 0.000000 15 H 5.499503 2.070713 3.137775 4.412464 0.000000 16 H 4.789838 2.026255 3.585420 4.550555 1.807438 17 C 5.344416 2.639229 1.960323 2.769557 2.737035 18 H 5.980790 2.783596 2.498234 3.632622 2.224858 19 H 5.914032 3.617456 2.551268 2.992542 3.778582 16 17 18 19 16 H 0.000000 17 C 3.830230 0.000000 18 H 3.738007 1.097274 0.000000 19 H 4.921998 1.094469 1.769049 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): 1.7615694 0.8519180 0.7091446 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 345.4642316955 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000020 -0.000065 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.628140230186E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-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=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-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 -0.001793889 0.001225793 0.001693172 2 6 -0.000025479 -0.000336847 0.001403016 3 6 0.003154759 -0.003715441 -0.006829386 4 6 0.003767799 -0.003549524 -0.006700572 5 6 0.001498197 0.000536929 0.001770431 6 6 -0.000576049 0.000339665 0.002631633 7 1 -0.000142024 0.000083871 0.000204299 8 1 -0.000222843 -0.000029798 0.000201342 9 6 0.006341043 -0.003201402 -0.007738811 10 1 0.000056891 0.000077694 0.000272801 11 1 -0.000029072 0.000213501 0.000240513 12 8 -0.007567442 0.009340489 0.001264906 13 16 -0.008035506 -0.004222952 0.026493633 14 8 -0.006388631 0.006312957 0.002234809 15 1 -0.000673518 0.000365533 -0.000366849 16 1 0.000035250 -0.000166398 -0.000622158 17 6 0.009952350 -0.002215633 -0.014574044 18 1 -0.000044895 -0.000688575 -0.000305119 19 1 0.000693058 -0.000369861 -0.001273617 ------------------------------------------------------------------- Cartesian Forces: Max 0.026493633 RMS 0.005317781 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 = 0.000003889 at pt 33 Maximum DWI gradient std dev = 0.004971760 at pt 36 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 = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 3.98396 # 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 -2.578137 -1.138153 -0.209575 2 6 0 -1.458563 -1.377734 0.584494 3 6 0 -0.537935 -0.343519 0.829507 4 6 0 -0.788228 0.944143 0.310956 5 6 0 -1.943122 1.188678 -0.447318 6 6 0 -2.824896 0.144019 -0.723660 7 1 0 -3.259926 -1.954615 -0.445865 8 1 0 -1.265989 -2.376741 0.971267 9 6 0 0.363487 1.894483 0.361307 10 1 0 -2.126383 2.181260 -0.855678 11 1 0 -3.696697 0.316295 -1.351819 12 8 0 1.502942 1.293180 -0.324229 13 16 0 1.970802 -0.287801 -0.155009 14 8 0 1.735036 -1.340143 -1.125416 15 1 0 0.700693 2.130838 1.387363 16 1 0 0.206242 2.832250 -0.201539 17 6 0 0.817372 -0.613808 1.355366 18 1 0 1.137809 0.069702 2.154249 19 1 0 0.960198 -1.635778 1.725539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393338 0.000000 3 C 2.423543 1.406125 0.000000 4 C 2.794760 2.432136 1.410538 0.000000 5 C 2.423615 2.808185 2.439767 1.403052 0.000000 6 C 1.403260 2.427728 2.807172 2.420463 1.394705 7 H 1.089624 2.153913 3.410490 3.883924 3.407971 8 H 2.156437 1.088436 2.164290 3.419435 3.896550 9 C 4.263325 3.751944 2.457728 1.494031 2.544107 10 H 3.411749 3.896988 3.426007 2.163827 1.088835 11 H 2.161323 3.410027 3.895038 3.408548 2.157359 12 O 4.751814 4.090241 2.859208 2.403071 3.449845 13 S 4.628058 3.673603 2.695577 3.057295 4.193356 14 O 4.413958 3.622745 3.159332 3.694319 4.514821 15 H 4.897677 4.197269 2.822737 2.187187 3.353130 16 H 4.849425 4.594930 3.420872 2.194668 2.716892 17 C 3.775375 2.521449 1.478661 2.468999 3.757519 18 H 4.566709 3.361599 2.175731 2.805708 4.184781 19 H 4.063509 2.686815 2.171913 3.422577 4.596534 6 7 8 9 10 6 C 0.000000 7 H 2.161177 0.000000 8 H 3.414264 2.482386 0.000000 9 C 3.795664 5.347542 4.612006 0.000000 10 H 2.157707 4.307938 4.985316 2.786170 0.000000 11 H 1.088255 2.483658 4.307843 4.680873 2.487998 12 O 4.495587 5.766098 4.776360 1.459412 3.774006 13 S 4.848561 5.497580 4.013600 2.759059 4.834679 14 O 4.812186 5.078289 3.804835 3.815010 5.232934 15 H 4.564389 5.978140 4.935508 1.105605 3.609173 16 H 4.084971 5.915073 5.538639 1.104956 2.508550 17 C 4.261780 4.654735 2.756058 2.735999 4.622425 18 H 4.898052 5.495319 3.628054 2.672834 4.916633 19 H 4.846977 4.756690 2.464520 3.831440 5.546119 11 12 13 14 15 11 H 0.000000 12 O 5.389479 0.000000 13 S 5.823901 1.657416 0.000000 14 O 5.683201 2.762275 1.450758 0.000000 15 H 5.489328 2.067564 3.137180 4.408133 0.000000 16 H 4.783942 2.016239 3.584766 4.538681 1.805843 17 C 5.345162 2.632043 1.928189 2.742982 2.747312 18 H 5.977103 2.788024 2.480798 3.619468 2.242201 19 H 5.913323 3.615925 2.524841 2.969127 3.790660 16 17 18 19 16 H 0.000000 17 C 3.830502 0.000000 18 H 3.748229 1.099127 0.000000 19 H 4.923956 1.096289 1.767484 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): 1.7697012 0.8548103 0.7098514 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 345.7537320731 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000097 -0.000081 -0.000222 Rot= 1.000000 -0.000036 -0.000058 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.650337268216E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-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=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-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 -0.001633142 0.000949776 0.002036493 2 6 -0.000108263 -0.000693969 0.000765085 3 6 0.003167423 -0.003352275 -0.006426357 4 6 0.003245923 -0.003047656 -0.005732655 5 6 0.000920061 0.000228485 0.001015103 6 6 -0.000762986 0.000575015 0.002475999 7 1 -0.000215447 0.000115090 0.000284631 8 1 -0.000208317 -0.000034117 0.000198860 9 6 0.001892229 -0.000472195 -0.005175151 10 1 0.000007072 0.000072464 0.000259000 11 1 -0.000104420 0.000175320 0.000296838 12 8 -0.002170526 0.005594442 -0.001257725 13 16 -0.004054608 -0.002819153 0.021587511 14 8 -0.006244484 0.006429437 0.001844400 15 1 -0.000452917 0.000296647 -0.000326984 16 1 -0.000145632 -0.000051464 -0.000474864 17 6 0.006470411 -0.002865857 -0.010166842 18 1 -0.000058437 -0.000675478 -0.000197187 19 1 0.000456059 -0.000424514 -0.001006152 ------------------------------------------------------------------- Cartesian Forces: Max 0.021587511 RMS 0.004043103 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 = 0.000002032 at pt 33 Maximum DWI gradient std dev = 0.004024094 at pt 35 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 = 0.26434 NET REACTION COORDINATE UP TO THIS POINT = 4.24830 # 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 -2.581162 -1.136609 -0.205661 2 6 0 -1.458796 -1.379237 0.585299 3 6 0 -0.532524 -0.349228 0.818307 4 6 0 -0.782820 0.939004 0.301290 5 6 0 -1.941854 1.188844 -0.446047 6 6 0 -2.826574 0.145075 -0.719239 7 1 0 -3.265400 -1.951916 -0.438807 8 1 0 -1.270188 -2.377688 0.975222 9 6 0 0.365230 1.894622 0.352910 10 1 0 -2.126678 2.182692 -0.850537 11 1 0 -3.699841 0.319728 -1.344801 12 8 0 1.502012 1.299280 -0.326605 13 16 0 1.969358 -0.289215 -0.141831 14 8 0 1.726602 -1.331328 -1.123282 15 1 0 0.692749 2.136967 1.381036 16 1 0 0.202543 2.831554 -0.211175 17 6 0 0.826448 -0.619541 1.340550 18 1 0 1.135900 0.055865 2.152635 19 1 0 0.967322 -1.645115 1.706591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394343 0.000000 3 C 2.421858 1.404703 0.000000 4 C 2.792706 2.431429 1.410495 0.000000 5 C 2.423682 2.809281 2.439358 1.401532 0.000000 6 C 1.402393 2.428202 2.805539 2.418416 1.395284 7 H 1.089616 2.154199 3.408454 3.881800 3.408255 8 H 2.157177 1.088355 2.164121 3.419380 3.897600 9 C 4.263988 3.754894 2.461183 1.494620 2.541475 10 H 3.411771 3.898080 3.425929 2.163197 1.088809 11 H 2.161018 3.410873 3.893383 3.406190 2.157230 12 O 4.756101 4.095413 2.857926 2.396770 3.447706 13 S 4.629188 3.670027 2.680463 3.046204 4.192229 14 O 4.408716 3.615011 3.136549 3.671649 4.501943 15 H 4.894119 4.198337 2.828272 2.185925 3.343397 16 H 4.847202 4.596213 3.423088 2.194380 2.711475 17 C 3.777557 2.523862 1.480747 2.469589 3.758415 18 H 4.560714 3.353879 2.174436 2.808719 4.184419 19 H 4.062884 2.685895 2.172075 3.422797 4.596572 6 7 8 9 10 6 C 0.000000 7 H 2.160691 0.000000 8 H 3.414362 2.482263 0.000000 9 C 3.794474 5.348285 4.616762 0.000000 10 H 2.158466 4.308271 4.986385 2.782243 0.000000 11 H 1.088313 2.483935 4.308337 4.678388 2.487925 12 O 4.497000 5.771576 4.785388 1.452049 3.771248 13 S 4.850049 5.500496 4.013001 2.754476 4.836331 14 O 4.803586 5.076782 3.805172 3.799899 5.222116 15 H 4.556800 5.974759 4.939627 1.105912 3.595995 16 H 4.080545 5.912701 5.541902 1.105668 2.501015 17 C 4.262856 4.656668 2.760512 2.740287 4.623238 18 H 4.894571 5.488005 3.619080 2.685884 4.918014 19 H 4.845934 4.755291 2.465363 3.837278 5.546516 11 12 13 14 15 11 H 0.000000 12 O 5.390317 0.000000 13 S 5.827329 1.666094 0.000000 14 O 5.676385 2.757759 1.451956 0.000000 15 H 5.479725 2.067042 3.136114 4.401083 0.000000 16 H 4.777340 2.012413 3.586871 4.525957 1.804962 17 C 5.346085 2.630146 1.900740 2.717974 2.760046 18 H 5.973783 2.797633 2.465422 3.606226 2.263346 19 H 5.912191 3.617906 2.501840 2.946718 3.805985 16 17 18 19 16 H 0.000000 17 C 3.834993 0.000000 18 H 3.763404 1.100644 0.000000 19 H 4.929836 1.098013 1.766552 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): 1.7774825 0.8571316 0.7101783 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 345.9814973230 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000215 -0.000118 -0.000151 Rot= 1.000000 -0.000039 -0.000073 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.667161099535E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-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=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-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 -0.001641293 0.000713956 0.002174603 2 6 -0.000131807 -0.000873175 0.000148326 3 6 0.002639872 -0.002865341 -0.005656033 4 6 0.002620330 -0.002503218 -0.004796743 5 6 0.000507492 -0.000045112 0.000430694 6 6 -0.001038434 0.000570936 0.002308669 7 1 -0.000269865 0.000128497 0.000348914 8 1 -0.000169858 -0.000037643 0.000151034 9 6 0.000372780 0.000368917 -0.004060462 10 1 -0.000022991 0.000048160 0.000209830 11 1 -0.000169928 0.000139073 0.000337162 12 8 0.000395092 0.003469115 -0.001913380 13 16 -0.000297955 -0.001352757 0.016449046 14 8 -0.005850725 0.006296710 0.001278363 15 1 -0.000305148 0.000245783 -0.000302325 16 1 -0.000168282 -0.000030353 -0.000412499 17 6 0.003461206 -0.003194423 -0.005937509 18 1 -0.000144782 -0.000645360 -0.000034322 19 1 0.000214296 -0.000433765 -0.000723368 ------------------------------------------------------------------- Cartesian Forces: Max 0.016449046 RMS 0.003076207 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 = 0.000001040 at pt 33 Maximum DWI gradient std dev = 0.003711766 at pt 36 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 = 0.26452 NET REACTION COORDINATE UP TO THIS POINT = 4.51282 # 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 -2.585229 -1.135152 -0.200557 2 6 0 -1.459179 -1.381401 0.585014 3 6 0 -0.527151 -0.355334 0.806177 4 6 0 -0.777290 0.933627 0.290917 5 6 0 -1.940990 1.188472 -0.445573 6 6 0 -2.829404 0.146270 -0.713925 7 1 0 -3.273622 -1.948440 -0.428523 8 1 0 -1.274308 -2.379093 0.978430 9 6 0 0.365765 1.895419 0.343895 10 1 0 -2.127532 2.183715 -0.845762 11 1 0 -3.705454 0.323285 -1.334998 12 8 0 1.503893 1.304189 -0.329827 13 16 0 1.970371 -0.289822 -0.129183 14 8 0 1.716739 -1.320402 -1.121604 15 1 0 0.685692 2.143366 1.373173 16 1 0 0.198451 2.830512 -0.222626 17 6 0 0.832022 -0.627106 1.330316 18 1 0 1.130947 0.039459 2.154838 19 1 0 0.970576 -1.656822 1.689728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394902 0.000000 3 C 2.420189 1.403710 0.000000 4 C 2.791064 2.431217 1.410490 0.000000 5 C 2.423697 2.810427 2.439089 1.400558 0.000000 6 C 1.401860 2.428691 2.804048 2.416777 1.395520 7 H 1.089629 2.154297 3.406695 3.880152 3.408286 8 H 2.157757 1.088275 2.164143 3.419621 3.898688 9 C 4.264875 3.758471 2.465135 1.494800 2.538534 10 H 3.411840 3.899214 3.425915 2.162849 1.088787 11 H 2.160763 3.411474 3.891884 3.404447 2.157071 12 O 4.763194 4.102332 2.858262 2.392998 3.448770 13 S 4.633915 3.669255 2.667734 3.036931 4.193352 14 O 4.403359 3.605928 3.111709 3.646373 4.486696 15 H 4.891240 4.200672 2.834779 2.185191 3.334534 16 H 4.845188 4.597850 3.425573 2.194076 2.706143 17 C 3.778795 2.524686 1.481869 2.471057 3.760280 18 H 4.553851 3.345436 2.173485 2.813380 4.185590 19 H 4.060673 2.683273 2.172031 3.423759 4.597002 6 7 8 9 10 6 C 0.000000 7 H 2.160231 0.000000 8 H 3.414652 2.482385 0.000000 9 C 3.793101 5.349488 4.622113 0.000000 10 H 2.158978 4.308401 4.987473 2.777576 0.000000 11 H 1.088361 2.483730 4.308743 4.676014 2.488049 12 O 4.501753 5.780484 4.795467 1.448721 3.771871 13 S 4.854889 5.508183 4.014947 2.752062 4.839906 14 O 4.794241 5.077252 3.804908 3.783427 5.208967 15 H 4.549755 5.972030 4.944699 1.106003 3.583229 16 H 4.076081 5.910674 5.545407 1.106047 2.493359 17 C 4.264162 4.657870 2.762229 2.748373 4.625473 18 H 4.891379 5.479573 3.608127 2.703628 4.921293 19 H 4.844434 4.752393 2.463153 3.846489 5.547676 11 12 13 14 15 11 H 0.000000 12 O 5.395353 0.000000 13 S 5.834799 1.672941 0.000000 14 O 5.669869 2.749671 1.453039 0.000000 15 H 5.470744 2.067337 3.134945 4.391429 0.000000 16 H 4.771166 2.011302 3.589557 4.510371 1.804480 17 C 5.347507 2.633892 1.881418 2.697275 2.774665 18 H 5.970786 2.812862 2.455567 3.595475 2.288160 19 H 5.910587 3.623619 2.485299 2.928057 3.823976 16 17 18 19 16 H 0.000000 17 C 3.842937 0.000000 18 H 3.783102 1.101590 0.000000 19 H 4.938566 1.099403 1.766186 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): 1.7848874 0.8585568 0.7100811 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 346.1425361796 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000344 -0.000173 -0.000072 Rot= 1.000000 -0.000029 -0.000079 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.680287781290E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-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=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-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 -0.001763903 0.000505818 0.002129660 2 6 -0.000189611 -0.000899085 -0.000343395 3 6 0.001891281 -0.002348124 -0.004600730 4 6 0.002052256 -0.002044879 -0.004025252 5 6 0.000263473 -0.000275125 0.000023352 6 6 -0.001319905 0.000468773 0.002179056 7 1 -0.000294109 0.000125641 0.000375015 8 1 -0.000121834 -0.000045263 0.000072080 9 6 0.000180725 0.000246681 -0.003583334 10 1 -0.000027176 0.000014374 0.000135350 11 1 -0.000211812 0.000115749 0.000358378 12 8 0.001544943 0.002177163 -0.001629112 13 16 0.002265949 -0.000188034 0.012183925 14 8 -0.005187620 0.006046414 0.000706377 15 1 -0.000218680 0.000198113 -0.000287584 16 1 -0.000115663 -0.000057902 -0.000396215 17 6 0.001433884 -0.003068424 -0.002888115 18 1 -0.000227546 -0.000584806 0.000085697 19 1 0.000045349 -0.000387085 -0.000495154 ------------------------------------------------------------------- Cartesian Forces: Max 0.012183925 RMS 0.002414507 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 = 0.000000391 at pt 33 Maximum DWI gradient std dev = 0.003715716 at pt 36 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 = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 4.77737 # 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 -2.590559 -1.133900 -0.194627 2 6 0 -1.459863 -1.383973 0.583557 3 6 0 -0.522671 -0.361385 0.794476 4 6 0 -0.772010 0.928185 0.280238 5 6 0 -1.940458 1.187437 -0.445966 6 6 0 -2.833589 0.147433 -0.707761 7 1 0 -3.284147 -1.944646 -0.415847 8 1 0 -1.277789 -2.381077 0.979584 9 6 0 0.366417 1.895613 0.333996 10 1 0 -2.128370 2.183824 -0.842605 11 1 0 -3.713466 0.327049 -1.322710 12 8 0 1.508004 1.307891 -0.332761 13 16 0 1.973599 -0.289588 -0.117643 14 8 0 1.706364 -1.307706 -1.120718 15 1 0 0.679259 2.149592 1.364038 16 1 0 0.195464 2.828125 -0.236234 17 6 0 0.834412 -0.635398 1.324500 18 1 0 1.123032 0.022189 2.160340 19 1 0 0.970481 -1.669279 1.675774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395200 0.000000 3 C 2.418939 1.403033 0.000000 4 C 2.790128 2.431300 1.410532 0.000000 5 C 2.423718 2.811235 2.438784 1.399948 0.000000 6 C 1.401494 2.428957 2.802847 2.415745 1.395646 7 H 1.089638 2.154339 3.405488 3.879243 3.408277 8 H 2.158145 1.088212 2.164168 3.419958 3.899438 9 C 4.266275 3.762082 2.469121 1.494932 2.536046 10 H 3.411860 3.900002 3.425841 2.162664 1.088770 11 H 2.160524 3.411771 3.890705 3.403376 2.156966 12 O 4.772803 4.110232 2.860208 2.391319 3.452422 13 S 4.642234 3.671243 2.658662 3.029794 4.196337 14 O 4.399023 3.596577 3.087408 3.619976 4.469938 15 H 4.889015 4.203698 2.841486 2.184637 3.326376 16 H 4.843687 4.599341 3.427982 2.193746 2.701483 17 C 3.779772 2.524492 1.482458 2.473028 3.762603 18 H 4.546776 3.336897 2.172799 2.819007 4.187554 19 H 4.057837 2.679721 2.171814 3.424999 4.597410 6 7 8 9 10 6 C 0.000000 7 H 2.159864 0.000000 8 H 3.414823 2.482574 0.000000 9 C 3.792285 5.351306 4.627124 0.000000 10 H 2.159259 4.308388 4.988204 2.773340 0.000000 11 H 1.088397 2.483408 4.308947 4.674453 2.488100 12 O 4.509625 5.792289 4.805349 1.446791 3.774972 13 S 4.862950 5.520149 4.018676 2.749930 4.844532 14 O 4.785304 5.080132 3.803756 3.764692 5.193584 15 H 4.543247 5.969871 4.950233 1.106057 3.571166 16 H 4.072298 5.909256 5.548376 1.106330 2.486567 17 C 4.265810 4.658913 2.761839 2.757922 4.628437 18 H 4.888409 5.470686 3.596361 2.723549 4.925643 19 H 4.842792 4.748954 2.458872 3.856646 5.549010 11 12 13 14 15 11 H 0.000000 12 O 5.404239 0.000000 13 S 5.845951 1.677794 0.000000 14 O 5.664608 2.738900 1.454008 0.000000 15 H 5.462262 2.067463 3.133735 4.379711 0.000000 16 H 4.766083 2.010768 3.591095 4.491128 1.804254 17 C 5.349506 2.641328 1.870056 2.681677 2.789588 18 H 5.967939 2.831394 2.451506 3.588070 2.314492 19 H 5.908941 3.631348 2.475104 2.914211 3.842625 16 17 18 19 16 H 0.000000 17 C 3.852290 0.000000 18 H 3.804895 1.101976 0.000000 19 H 4.948037 1.100372 1.766109 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): 1.7922378 0.8589596 0.7095867 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 346.2464932689 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.691035440146E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-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=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-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 -0.001878476 0.000347730 0.001989227 2 6 -0.000291353 -0.000839578 -0.000634528 3 6 0.001230494 -0.001901439 -0.003555099 4 6 0.001591133 -0.001726088 -0.003419396 5 6 0.000128341 -0.000456626 -0.000255602 6 6 -0.001539590 0.000376170 0.002083059 7 1 -0.000291043 0.000114071 0.000364724 8 1 -0.000082440 -0.000055709 -0.000003375 9 6 0.000275875 -0.000083808 -0.003262013 10 1 -0.000014696 -0.000016086 0.000057728 11 1 -0.000230736 0.000104255 0.000364031 12 8 0.002163548 0.001318023 -0.001067329 13 16 0.003417332 0.000423372 0.009243686 14 8 -0.004345688 0.005737520 0.000236267 15 1 -0.000172449 0.000156233 -0.000272048 16 1 -0.000057038 -0.000092851 -0.000385944 17 6 0.000385324 -0.002604853 -0.001268366 18 1 -0.000257563 -0.000491158 0.000126514 19 1 -0.000030976 -0.000309176 -0.000341537 ------------------------------------------------------------------- Cartesian Forces: Max 0.009243686 RMS 0.002000726 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 = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003858594 at pt 36 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 = 0.26494 NET REACTION COORDINATE UP TO THIS POINT = 5.04231 # 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 -2.597045 -1.132863 -0.188206 2 6 0 -1.460985 -1.386713 0.581237 3 6 0 -0.519356 -0.367149 0.783941 4 6 0 -0.767198 0.922720 0.269551 5 6 0 -1.940175 1.185738 -0.447193 6 6 0 -2.839065 0.148539 -0.700862 7 1 0 -3.296142 -1.940877 -0.401924 8 1 0 -1.280577 -2.383633 0.978392 9 6 0 0.367468 1.894836 0.323447 10 1 0 -2.128713 2.182836 -0.841729 11 1 0 -3.723446 0.331105 -1.308484 12 8 0 1.513992 1.310483 -0.334713 13 16 0 1.978178 -0.288859 -0.107167 14 8 0 1.696448 -1.293748 -1.120761 15 1 0 0.673035 2.155445 1.354100 16 1 0 0.193919 2.824181 -0.251642 17 6 0 0.834785 -0.643286 1.321408 18 1 0 1.113495 0.005995 2.167123 19 1 0 0.968664 -1.680873 1.664511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395391 0.000000 3 C 2.418301 1.402593 0.000000 4 C 2.789857 2.431454 1.410597 0.000000 5 C 2.423729 2.811547 2.438417 1.399563 0.000000 6 C 1.401207 2.428967 2.802075 2.415303 1.395755 7 H 1.089632 2.154415 3.404913 3.878997 3.408286 8 H 2.158347 1.088176 2.164134 3.420231 3.899714 9 C 4.268148 3.765403 2.472870 1.495119 2.534151 10 H 3.411787 3.900305 3.425676 2.162536 1.088765 11 H 2.160325 3.411843 3.889986 3.402882 2.156913 12 O 4.784562 4.118777 2.863624 2.391511 3.458249 13 S 4.653125 3.675191 2.652900 3.024388 4.200422 14 O 4.396547 3.588151 3.065332 3.593779 4.452704 15 H 4.887238 4.206928 2.847869 2.184062 3.318713 16 H 4.842696 4.600438 3.430128 2.193386 2.697609 17 C 3.781016 2.524103 1.482842 2.474899 3.764795 18 H 4.540119 3.329057 2.172241 2.824566 4.189432 19 H 4.055510 2.676417 2.171515 3.426051 4.597619 6 7 8 9 10 6 C 0.000000 7 H 2.159616 0.000000 8 H 3.414773 2.482701 0.000000 9 C 3.792178 5.353587 4.631447 0.000000 10 H 2.159354 4.308286 4.988468 2.769747 0.000000 11 H 1.088423 2.483212 4.308968 4.673759 2.487959 12 O 4.520319 5.806311 4.814598 1.445393 3.779863 13 S 4.873358 5.534843 4.023183 2.747424 4.849269 14 O 4.777801 5.085416 3.802233 3.744194 5.176519 15 H 4.537112 5.968068 4.955904 1.106135 3.559804 16 H 4.069379 5.908374 5.550536 1.106584 2.480755 17 C 4.267756 4.660276 2.760656 2.767015 4.631247 18 H 4.885528 5.462161 3.585384 2.742885 4.929883 19 H 4.841543 4.746191 2.454327 3.865952 5.550066 11 12 13 14 15 11 H 0.000000 12 O 5.416472 0.000000 13 S 5.859695 1.680815 0.000000 14 O 5.661328 2.726385 1.454836 0.000000 15 H 5.454045 2.067187 3.132622 4.366834 0.000000 16 H 4.762152 2.010168 3.591026 4.468814 1.804209 17 C 5.351938 2.649769 1.863812 2.670160 2.803592 18 H 5.965026 2.849785 2.450920 3.583203 2.339903 19 H 5.907847 3.639023 2.468940 2.904699 3.860192 16 17 18 19 16 H 0.000000 17 C 3.861156 0.000000 18 H 3.825993 1.102033 0.000000 19 H 4.956550 1.101013 1.766102 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): 1.7998924 0.8584678 0.7087681 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 346.3111935048 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.700227907377E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-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=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-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 -0.001911964 0.000250611 0.001835073 2 6 -0.000392407 -0.000750438 -0.000733624 3 6 0.000757687 -0.001559899 -0.002738645 4 6 0.001235020 -0.001503643 -0.002951054 5 6 0.000046389 -0.000575933 -0.000441673 6 6 -0.001662645 0.000317733 0.001992468 7 1 -0.000272931 0.000100055 0.000337368 8 1 -0.000058861 -0.000061929 -0.000051932 9 6 0.000343083 -0.000332248 -0.002969399 10 1 0.000000322 -0.000037926 -0.000005389 11 1 -0.000233223 0.000097510 0.000358892 12 8 0.002497186 0.000791133 -0.000478494 13 16 0.003635999 0.000556570 0.007315921 14 8 -0.003455799 0.005363074 -0.000131915 15 1 -0.000151437 0.000126505 -0.000254957 16 1 -0.000016506 -0.000117873 -0.000369796 17 6 -0.000063607 -0.002047261 -0.000589812 18 1 -0.000245834 -0.000383669 0.000116379 19 1 -0.000050472 -0.000232370 -0.000239408 ------------------------------------------------------------------- Cartesian Forces: Max 0.007315921 RMS 0.001717583 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004227735 at pt 36 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.30763 # 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 -2.604432 -1.131960 -0.181411 2 6 0 -1.462588 -1.389483 0.578492 3 6 0 -0.517063 -0.372609 0.774521 4 6 0 -0.762891 0.917227 0.258902 5 6 0 -1.940098 1.183484 -0.449163 6 6 0 -2.845615 0.149617 -0.693344 7 1 0 -3.308977 -1.937231 -0.387360 8 1 0 -1.282971 -2.386594 0.975487 9 6 0 0.368777 1.893242 0.312484 10 1 0 -2.128474 2.180860 -0.843108 11 1 0 -3.734918 0.335442 -1.292769 12 8 0 1.521501 1.312289 -0.335303 13 16 0 1.983372 -0.288043 -0.097506 14 8 0 1.687633 -1.278975 -1.121774 15 1 0 0.666498 2.161120 1.343694 16 1 0 0.193522 2.818902 -0.268459 17 6 0 0.834089 -0.650242 1.319556 18 1 0 1.103433 -0.008013 2.173579 19 1 0 0.966282 -1.690840 1.655527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395557 0.000000 3 C 2.418166 1.402311 0.000000 4 C 2.790039 2.431589 1.410663 0.000000 5 C 2.423698 2.811449 2.438002 1.399309 0.000000 6 C 1.400959 2.428819 2.801696 2.415313 1.395874 7 H 1.089615 2.154542 3.404819 3.879193 3.408300 8 H 2.158420 1.088162 2.164056 3.420410 3.899602 9 C 4.270334 3.768413 2.476342 1.495376 2.532739 10 H 3.411621 3.900218 3.425430 2.162409 1.088778 11 H 2.160182 3.411813 3.889680 3.402808 2.156901 12 O 4.798058 4.127878 2.868159 2.393241 3.465866 13 S 4.665531 3.680324 2.649483 3.020209 4.205077 14 O 4.396330 3.581481 3.046000 3.568562 4.435825 15 H 4.885622 4.210145 2.853867 2.183391 3.311262 16 H 4.842049 4.601144 3.431978 2.192990 2.694361 17 C 3.782641 2.523960 1.483157 2.476346 3.766567 18 H 4.534038 3.322232 2.171705 2.829351 4.190647 19 H 4.054218 2.673991 2.171225 3.426749 4.597662 6 7 8 9 10 6 C 0.000000 7 H 2.159460 0.000000 8 H 3.414560 2.482737 0.000000 9 C 3.792655 5.356135 4.635174 0.000000 10 H 2.159321 4.308129 4.988366 2.766655 0.000000 11 H 1.088439 2.483191 4.308887 4.673745 2.487655 12 O 4.533399 5.821994 4.823377 1.444267 3.786106 13 S 4.885252 5.550928 4.027931 2.744634 4.853729 14 O 4.772291 5.093012 3.801290 3.722827 5.158564 15 H 4.531072 5.966359 4.961623 1.106251 3.548854 16 H 4.067181 5.907829 5.551992 1.106822 2.475678 17 C 4.269867 4.662070 2.759572 2.774891 4.633469 18 H 4.882528 5.454325 3.576030 2.760103 4.933233 19 H 4.840975 4.744674 2.450646 3.873812 5.550743 11 12 13 14 15 11 H 0.000000 12 O 5.431475 0.000000 13 S 5.875052 1.682538 0.000000 14 O 5.660357 2.713077 1.455518 0.000000 15 H 5.445778 2.066537 3.132030 4.353792 0.000000 16 H 4.759141 2.009447 3.589693 4.444447 1.804279 17 C 5.354590 2.657560 1.860136 2.661566 2.816456 18 H 5.961810 2.865740 2.451640 3.579942 2.363210 19 H 5.907584 3.645607 2.464840 2.898858 3.876171 16 17 18 19 16 H 0.000000 17 C 3.868731 0.000000 18 H 3.844859 1.101980 0.000000 19 H 4.963532 1.101451 1.766096 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): 1.8079471 0.8572842 0.7076873 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 346.3495316087 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000043 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.708269182849E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-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 -0.001865753 0.000199105 0.001704349 2 6 -0.000467099 -0.000654013 -0.000701810 3 6 0.000447608 -0.001302187 -0.002176209 4 6 0.000964752 -0.001327693 -0.002595226 5 6 -0.000015224 -0.000631803 -0.000557374 6 6 -0.001686606 0.000280804 0.001888095 7 1 -0.000249614 0.000087640 0.000308676 8 1 -0.000048003 -0.000060781 -0.000071492 9 6 0.000343372 -0.000454795 -0.002689575 10 1 0.000009743 -0.000051498 -0.000048026 11 1 -0.000224211 0.000090749 0.000345878 12 8 0.002621794 0.000505206 0.000066577 13 16 0.003424812 0.000428081 0.005958342 14 8 -0.002608596 0.004924199 -0.000420546 15 1 -0.000145660 0.000109029 -0.000238416 16 1 0.000007225 -0.000131679 -0.000349206 17 6 -0.000240381 -0.001555187 -0.000345759 18 1 -0.000218519 -0.000284567 0.000088625 19 1 -0.000049642 -0.000170612 -0.000166904 ------------------------------------------------------------------- Cartesian Forces: Max 0.005958342 RMS 0.001495840 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004557264 at pt 36 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 = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 5.57311 # 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 -2.612471 -1.131108 -0.174223 2 6 0 -1.464653 -1.392190 0.575706 3 6 0 -0.515553 -0.377793 0.765870 4 6 0 -0.759050 0.911728 0.248202 5 6 0 -1.940235 1.180825 -0.451768 6 6 0 -2.852966 0.150682 -0.685337 7 1 0 -3.322316 -1.933674 -0.372265 8 1 0 -1.285303 -2.389709 0.971785 9 6 0 0.370125 1.891129 0.301262 10 1 0 -2.127849 2.178114 -0.846369 11 1 0 -3.747436 0.339957 -1.275947 12 8 0 1.530176 1.313643 -0.334298 13 16 0 1.988757 -0.287418 -0.088516 14 8 0 1.680291 -1.263773 -1.123757 15 1 0 0.659179 2.166956 1.333005 16 1 0 0.193912 2.812595 -0.286448 17 6 0 0.832813 -0.656214 1.318128 18 1 0 1.093371 -0.019558 2.178958 19 1 0 0.963759 -1.699094 1.648482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395724 0.000000 3 C 2.418331 1.402125 0.000000 4 C 2.790482 2.431702 1.410721 0.000000 5 C 2.423627 2.811101 2.437551 1.399133 0.000000 6 C 1.400736 2.428600 2.801569 2.415610 1.396004 7 H 1.089593 2.154708 3.405002 3.879643 3.408310 8 H 2.158423 1.088159 2.163960 3.420526 3.899251 9 C 4.272690 3.771195 2.479575 1.495686 2.531670 10 H 3.411392 3.899898 3.425124 2.162275 1.088804 11 H 2.160086 3.411752 3.889633 3.402999 2.156920 12 O 4.812895 4.137468 2.873383 2.396121 3.474938 13 S 4.678725 3.686158 2.647587 3.016915 4.210068 14 O 4.398525 3.577057 3.029419 3.544779 4.419937 15 H 4.883918 4.213274 2.859612 2.182605 3.303759 16 H 4.841609 4.601561 3.433554 2.192552 2.691577 17 C 3.784524 2.524124 1.483442 2.477339 3.767897 18 H 4.528385 3.316327 2.171126 2.833121 4.190992 19 H 4.053923 2.672495 2.170992 3.427134 4.597627 6 7 8 9 10 6 C 0.000000 7 H 2.159362 0.000000 8 H 3.414266 2.482712 0.000000 9 C 3.793527 5.358813 4.638493 0.000000 10 H 2.159215 4.307939 4.988044 2.763926 0.000000 11 H 1.088449 2.483298 4.308767 4.674187 2.487252 12 O 4.548367 5.838937 4.831934 1.443310 3.793504 13 S 4.898001 5.567601 4.032783 2.741891 4.857946 14 O 4.768996 5.102900 3.801812 3.701435 5.140570 15 H 4.524845 5.964513 4.967362 1.106402 3.537982 16 H 4.065508 5.907478 5.552945 1.107047 2.471164 17 C 4.271993 4.664165 2.758872 2.781556 4.635082 18 H 4.879216 5.447098 3.568330 2.774807 4.935446 19 H 4.841052 4.744354 2.448091 3.880349 5.551133 11 12 13 14 15 11 H 0.000000 12 O 5.448665 0.000000 13 S 5.891308 1.683479 0.000000 14 O 5.661743 2.699787 1.456071 0.000000 15 H 5.437169 2.065594 3.132483 4.341457 0.000000 16 H 4.756813 2.008668 3.587580 4.418957 1.804425 17 C 5.357263 2.664050 1.857651 2.655212 2.828543 18 H 5.958107 2.878311 2.452530 3.577774 2.384324 19 H 5.908078 3.650867 2.461832 2.896244 3.890840 16 17 18 19 16 H 0.000000 17 C 3.874983 0.000000 18 H 3.861133 1.101929 0.000000 19 H 4.969101 1.101762 1.766082 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): 1.8162827 0.8555767 0.7063829 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 346.3672492252 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.715374088135E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-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=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-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 -0.001768949 0.000174292 0.001602039 2 6 -0.000513999 -0.000555240 -0.000598971 3 6 0.000251484 -0.001098140 -0.001800816 4 6 0.000758594 -0.001173326 -0.002322005 5 6 -0.000069430 -0.000638811 -0.000621065 6 6 -0.001632784 0.000251784 0.001763479 7 1 -0.000225731 0.000078320 0.000284745 8 1 -0.000044494 -0.000054042 -0.000070197 9 6 0.000297786 -0.000482502 -0.002425875 10 1 0.000012283 -0.000058569 -0.000072627 11 1 -0.000207594 0.000082547 0.000326432 12 8 0.002600349 0.000363366 0.000546312 13 16 0.003063110 0.000214360 0.004904434 14 8 -0.001850501 0.004443803 -0.000636020 15 1 -0.000147716 0.000099867 -0.000224117 16 1 0.000020722 -0.000137676 -0.000326765 17 6 -0.000308400 -0.001179424 -0.000273799 18 1 -0.000189434 -0.000205283 0.000059844 19 1 -0.000045297 -0.000125327 -0.000115028 ------------------------------------------------------------------- Cartesian Forces: Max 0.004904434 RMS 0.001309904 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005024699 at pt 36 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 5.83866 # 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 -2.620976 -1.130239 -0.166579 2 6 0 -1.467151 -1.394752 0.573169 3 6 0 -0.514617 -0.382711 0.757672 4 6 0 -0.755627 0.906266 0.237360 5 6 0 -1.940615 1.177902 -0.454910 6 6 0 -2.860857 0.151725 -0.676988 7 1 0 -3.335997 -1.930132 -0.356530 8 1 0 -1.287823 -2.392731 0.968094 9 6 0 0.371327 1.888766 0.289879 10 1 0 -2.127109 2.174815 -0.851075 11 1 0 -3.760593 0.344512 -1.258398 12 8 0 1.539704 1.314780 -0.331548 13 16 0 1.994113 -0.287107 -0.080162 14 8 0 1.674629 -1.248470 -1.126654 15 1 0 0.650744 2.173251 1.322119 16 1 0 0.194836 2.805514 -0.305479 17 6 0 0.831181 -0.661368 1.316718 18 1 0 1.083530 -0.028881 2.183042 19 1 0 0.961152 -1.705891 1.642994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395889 0.000000 3 C 2.418633 1.401994 0.000000 4 C 2.791066 2.431813 1.410770 0.000000 5 C 2.423539 2.810633 2.437075 1.399007 0.000000 6 C 1.400533 2.428353 2.801555 2.416063 1.396138 7 H 1.089571 2.154892 3.405311 3.880228 3.408320 8 H 2.158395 1.088158 2.163863 3.420612 3.898781 9 C 4.275117 3.773823 2.482607 1.496024 2.530832 10 H 3.411132 3.899464 3.424783 2.162145 1.088836 11 H 2.160020 3.411679 3.889698 3.403334 2.156955 12 O 4.828726 4.147439 2.878908 2.399809 3.485193 13 S 4.692269 3.692434 2.646665 3.014304 4.215302 14 O 4.403175 3.575133 3.015464 3.522721 4.405509 15 H 4.881949 4.216284 2.865242 2.181704 3.296011 16 H 4.841306 4.601788 3.434879 2.192075 2.689163 17 C 3.786476 2.524490 1.483697 2.477993 3.768876 18 H 4.522950 3.311083 2.170473 2.835961 4.190533 19 H 4.054328 2.671702 2.170828 3.427317 4.597577 6 7 8 9 10 6 C 0.000000 7 H 2.159301 0.000000 8 H 3.413940 2.482669 0.000000 9 C 3.794622 5.361537 4.641548 0.000000 10 H 2.159070 4.307734 4.987610 2.761482 0.000000 11 H 1.088453 2.483475 4.308638 4.674895 2.486804 12 O 4.564752 5.856837 4.840415 1.442476 3.801985 13 S 4.911162 5.584442 4.037772 2.739487 4.862082 14 O 4.767953 5.115088 3.804396 3.680681 5.123284 15 H 4.518223 5.962358 4.973084 1.106583 3.526931 16 H 4.064218 5.907260 5.553559 1.107261 2.467161 17 C 4.274006 4.666358 2.758502 2.787301 4.636242 18 H 4.875508 5.440258 3.561910 2.787233 4.936633 19 H 4.841571 4.744879 2.446452 3.885920 5.551362 11 12 13 14 15 11 H 0.000000 12 O 5.467506 0.000000 13 S 5.907946 1.683961 0.000000 14 O 5.665385 2.687127 1.456515 0.000000 15 H 5.428006 2.064422 3.134389 4.330475 0.000000 16 H 4.754997 2.007894 3.585034 4.393052 1.804629 17 C 5.359795 2.669072 1.855736 2.650691 2.840361 18 H 5.953861 2.887331 2.453148 3.576435 2.403721 19 H 5.909070 3.654859 2.459517 2.896417 3.904748 16 17 18 19 16 H 0.000000 17 C 3.880171 0.000000 18 H 3.875088 1.101924 0.000000 19 H 4.973586 1.101988 1.766067 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): 1.8247231 0.8534671 0.7048808 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 346.3665413056 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.721687119869E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-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=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-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 -0.001648090 0.000163925 0.001520217 2 6 -0.000540488 -0.000456275 -0.000465714 3 6 0.000127821 -0.000928553 -0.001540559 4 6 0.000598401 -0.001032531 -0.002100531 5 6 -0.000117538 -0.000616151 -0.000648545 6 6 -0.001529813 0.000224546 0.001620847 7 1 -0.000202906 0.000071895 0.000265773 8 1 -0.000044428 -0.000044504 -0.000057190 9 6 0.000232134 -0.000455488 -0.002182762 10 1 0.000010113 -0.000061081 -0.000084622 11 1 -0.000186890 0.000073258 0.000301851 12 8 0.002486316 0.000297549 0.000950484 13 16 0.002676090 0.000014597 0.004033595 14 8 -0.001201421 0.003949956 -0.000780342 15 1 -0.000152315 0.000094966 -0.000212962 16 1 0.000028945 -0.000139412 -0.000303835 17 6 -0.000331324 -0.000914897 -0.000270736 18 1 -0.000162648 -0.000147893 0.000035416 19 1 -0.000041959 -0.000093907 -0.000080384 ------------------------------------------------------------------- Cartesian Forces: Max 0.004033595 RMS 0.001151054 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005778864 at pt 72 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.10423 # 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 -2.629813 -1.129304 -0.158431 2 6 0 -1.470059 -1.397088 0.571088 3 6 0 -0.514109 -0.387354 0.749727 4 6 0 -0.752586 0.900890 0.226342 5 6 0 -1.941256 1.174815 -0.458503 6 6 0 -2.869065 0.152729 -0.668460 7 1 0 -3.349927 -1.926533 -0.340035 8 1 0 -1.290696 -2.395456 0.965010 9 6 0 0.372260 1.886346 0.278406 10 1 0 -2.126469 2.171130 -0.856862 11 1 0 -3.774034 0.348976 -1.240517 12 8 0 1.549824 1.315846 -0.326986 13 16 0 1.999333 -0.287123 -0.072463 14 8 0 1.670736 -1.233348 -1.130357 15 1 0 0.641026 2.180206 1.311065 16 1 0 0.196148 2.797831 -0.325462 17 6 0 0.829305 -0.665940 1.315093 18 1 0 1.074034 -0.036476 2.185853 19 1 0 0.958412 -1.711611 1.638575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396043 0.000000 3 C 2.418977 1.401897 0.000000 4 C 2.791724 2.431938 1.410807 0.000000 5 C 2.423453 2.810120 2.436584 1.398922 0.000000 6 C 1.400350 2.428092 2.801564 2.416588 1.396271 7 H 1.089549 2.155078 3.405660 3.880887 3.408335 8 H 2.158355 1.088156 2.163772 3.420686 3.898263 9 C 4.277548 3.776340 2.485458 1.496367 2.530151 10 H 3.410869 3.898987 3.424423 2.162035 1.088870 11 H 2.159968 3.411591 3.889777 3.403738 2.156996 12 O 4.845260 4.157673 2.884445 2.404050 3.496402 13 S 4.705917 3.699035 2.646400 3.012261 4.220726 14 O 4.410237 3.575796 3.003992 3.502584 4.392849 15 H 4.879618 4.219156 2.870854 2.180695 3.287911 16 H 4.841110 4.601890 3.435971 2.191567 2.687075 17 C 3.788334 2.524915 1.483917 2.478450 3.769619 18 H 4.517569 3.306228 2.169741 2.838113 4.189489 19 H 4.055080 2.671315 2.170720 3.427401 4.597528 6 7 8 9 10 6 C 0.000000 7 H 2.159264 0.000000 8 H 3.413609 2.482633 0.000000 9 C 3.795810 5.364251 4.644425 0.000000 10 H 2.158909 4.307528 4.987128 2.759272 0.000000 11 H 1.088453 2.483682 4.308506 4.675723 2.486344 12 O 4.582143 5.875437 4.848874 1.441744 3.811484 13 S 4.924427 5.601236 4.042983 2.737598 4.866265 14 O 4.769104 5.129539 3.809349 3.661030 5.107253 15 H 4.511089 5.959794 4.978754 1.106785 3.515539 16 H 4.063218 5.907154 5.553941 1.107464 2.463673 17 C 4.275820 4.668460 2.758294 2.792449 4.637128 18 H 4.871441 5.433586 3.556290 2.797872 4.937091 19 H 4.842288 4.745827 2.445367 3.890877 5.551520 11 12 13 14 15 11 H 0.000000 12 O 5.487517 0.000000 13 S 5.924588 1.684147 0.000000 14 O 5.671102 2.675522 1.456866 0.000000 15 H 5.418185 2.063067 3.137971 4.321249 0.000000 16 H 4.753584 2.007167 3.582238 4.367227 1.804882 17 C 5.362082 2.672648 1.854125 2.647675 2.852370 18 H 5.949147 2.893011 2.453364 3.575725 2.422072 19 H 5.910265 3.657690 2.457709 2.898814 3.918448 16 17 18 19 16 H 0.000000 17 C 3.884587 0.000000 18 H 3.887247 1.101972 0.000000 19 H 4.977304 1.102151 1.766058 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): 1.8331142 0.8510445 0.7032022 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 346.3485506645 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000128 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.727321949718E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-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 -0.001520479 0.000161512 0.001448997 2 6 -0.000554148 -0.000360657 -0.000326056 3 6 0.000047753 -0.000785013 -0.001345474 4 6 0.000471853 -0.000904713 -0.001907563 5 6 -0.000156540 -0.000579102 -0.000652233 6 6 -0.001401793 0.000198291 0.001466989 7 1 -0.000181648 0.000067655 0.000250019 8 1 -0.000045721 -0.000034195 -0.000039259 9 6 0.000164590 -0.000403817 -0.001962339 10 1 0.000005975 -0.000060770 -0.000088995 11 1 -0.000164928 0.000063799 0.000273786 12 8 0.002317221 0.000269778 0.001272254 13 16 0.002316489 -0.000130442 0.003297214 14 8 -0.000666361 0.003467249 -0.000860498 15 1 -0.000156145 0.000091534 -0.000205068 16 1 0.000034535 -0.000139315 -0.000280861 17 6 -0.000332120 -0.000738964 -0.000297286 18 1 -0.000138758 -0.000109660 0.000016373 19 1 -0.000039774 -0.000073171 -0.000060000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003467249 RMS 0.001015479 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006841380 at pt 72 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 6.36982 # 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 -2.638887 -1.128265 -0.149766 2 6 0 -1.473368 -1.399136 0.569609 3 6 0 -0.513932 -0.391712 0.741946 4 6 0 -0.749903 0.895639 0.215180 5 6 0 -1.942153 1.171633 -0.462478 6 6 0 -2.877414 0.153682 -0.659913 7 1 0 -3.364033 -1.922820 -0.322726 8 1 0 -1.294031 -2.397746 0.962923 9 6 0 0.372858 1.883987 0.266899 10 1 0 -2.126036 2.167173 -0.863473 11 1 0 -3.787460 0.353256 -1.222684 12 8 0 1.560305 1.316928 -0.320637 13 16 0 2.004373 -0.287411 -0.065447 14 8 0 1.668610 -1.218632 -1.134719 15 1 0 0.630007 2.187920 1.299834 16 1 0 0.197763 2.789656 -0.346298 17 6 0 0.827261 -0.670167 1.313099 18 1 0 1.064982 -0.042922 2.187515 19 1 0 0.955500 -1.716653 1.634691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396175 0.000000 3 C 2.419317 1.401827 0.000000 4 C 2.792424 2.432080 1.410829 0.000000 5 C 2.423377 2.809594 2.436083 1.398876 0.000000 6 C 1.400190 2.427820 2.801555 2.417145 1.396395 7 H 1.089527 2.155254 3.406008 3.881588 3.408360 8 H 2.158309 1.088154 2.163690 3.420757 3.897730 9 C 4.279939 3.778767 2.488147 1.496697 2.529568 10 H 3.410616 3.898494 3.424054 2.161951 1.088903 11 H 2.159925 3.411483 3.889825 3.404172 2.157038 12 O 4.862240 4.168059 2.889808 2.408661 3.508339 13 S 4.719535 3.705929 2.646625 3.010713 4.226288 14 O 4.419596 3.579014 2.994855 3.484476 4.382110 15 H 4.876893 4.221893 2.876514 2.179590 3.279418 16 H 4.841003 4.601906 3.436843 2.191034 2.685281 17 C 3.789988 2.525285 1.484099 2.478834 3.770219 18 H 4.512150 3.301539 2.168939 2.839861 4.188134 19 H 4.055873 2.671071 2.170643 3.427460 4.597468 6 7 8 9 10 6 C 0.000000 7 H 2.159248 0.000000 8 H 3.413280 2.482610 0.000000 9 C 3.797000 5.366917 4.647172 0.000000 10 H 2.158739 4.307330 4.986626 2.757246 0.000000 11 H 1.088451 2.483896 4.308373 4.676563 2.485892 12 O 4.600174 5.894495 4.857320 1.441105 3.821871 13 S 4.937590 5.617877 4.048522 2.736287 4.870535 14 O 4.772318 5.146135 3.816760 3.642767 5.092798 15 H 4.503413 5.956780 4.984351 1.107003 3.503726 16 H 4.062441 5.907146 5.554156 1.107657 2.460690 17 C 4.277396 4.670332 2.758084 2.797271 4.637880 18 H 4.867134 5.426924 3.551023 2.807273 4.937170 19 H 4.842994 4.746826 2.444494 3.895502 5.551648 11 12 13 14 15 11 H 0.000000 12 O 5.508262 0.000000 13 S 5.940959 1.684108 0.000000 14 O 5.678669 2.665243 1.457138 0.000000 15 H 5.407689 2.061554 3.143268 4.313970 0.000000 16 H 4.752483 2.006517 3.579254 4.341816 1.805179 17 C 5.364069 2.674882 1.852697 2.645845 2.864916 18 H 5.944124 2.895749 2.453175 3.575458 2.440048 19 H 5.911412 3.659468 2.456285 2.902789 3.932399 16 17 18 19 16 H 0.000000 17 C 3.888476 0.000000 18 H 3.898176 1.102067 0.000000 19 H 4.980492 1.102270 1.766062 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): 1.8413419 0.8483775 0.7013684 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 346.3143483646 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.732373757778E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-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 -0.001395628 0.000163717 0.001380906 2 6 -0.000560044 -0.000272453 -0.000193616 3 6 -0.000006301 -0.000664584 -0.001186861 4 6 0.000371508 -0.000791557 -0.001729909 5 6 -0.000183550 -0.000537118 -0.000640875 6 6 -0.001264925 0.000174383 0.001309818 7 1 -0.000162150 0.000064972 0.000235807 8 1 -0.000047409 -0.000024306 -0.000020582 9 6 0.000105240 -0.000345947 -0.001764443 10 1 0.000001880 -0.000058934 -0.000089147 11 1 -0.000143614 0.000055006 0.000244043 12 8 0.002116885 0.000260061 0.001508523 13 16 0.002003703 -0.000213685 0.002675575 14 8 -0.000240972 0.003015000 -0.000888666 15 1 -0.000157469 0.000087967 -0.000199911 16 1 0.000038646 -0.000138642 -0.000257908 17 6 -0.000320142 -0.000627454 -0.000334838 18 1 -0.000117658 -0.000086150 0.000002418 19 1 -0.000037999 -0.000060278 -0.000050333 ------------------------------------------------------------------- Cartesian Forces: Max 0.003015000 RMS 0.000900292 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008193492 at pt 72 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.63542 # 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 -2.648129 -1.127086 -0.140606 2 6 0 -1.477077 -1.400851 0.568820 3 6 0 -0.514027 -0.395795 0.734314 4 6 0 -0.747551 0.890529 0.203953 5 6 0 -1.943271 1.168397 -0.466776 6 6 0 -2.885763 0.154582 -0.651492 7 1 0 -3.378255 -1.918942 -0.304627 8 1 0 -1.297904 -2.399519 0.962058 9 6 0 0.373102 1.881748 0.255402 10 1 0 -2.125822 2.163019 -0.870733 11 1 0 -3.800634 0.357307 -1.205232 12 8 0 1.570935 1.318071 -0.312621 13 16 0 2.009228 -0.287885 -0.059121 14 8 0 1.668176 -1.204478 -1.139584 15 1 0 0.617787 2.196402 1.288399 16 1 0 0.199624 2.781055 -0.367863 17 6 0 0.825111 -0.674259 1.310642 18 1 0 1.056448 -0.048775 2.188193 19 1 0 0.952416 -1.721378 1.630844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396279 0.000000 3 C 2.419641 1.401782 0.000000 4 C 2.793150 2.432234 1.410831 0.000000 5 C 2.423314 2.809062 2.435581 1.398870 0.000000 6 C 1.400052 2.427536 2.801518 2.417717 1.396507 7 H 1.089506 2.155413 3.406344 3.882318 3.408392 8 H 2.158255 1.088153 2.163617 3.420823 3.897190 9 C 4.282258 3.781118 2.490694 1.497005 2.529031 10 H 3.410378 3.897993 3.423680 2.161900 1.088935 11 H 2.159888 3.411348 3.889832 3.404622 2.157077 12 O 4.879434 4.178499 2.894905 2.413507 3.520769 13 S 4.733061 3.713129 2.647262 3.009600 4.231925 14 O 4.431076 3.584666 2.987888 3.468412 4.373301 15 H 4.873790 4.224509 2.882273 2.178410 3.270543 16 H 4.840961 4.601852 3.437509 2.190480 2.683738 17 C 3.791381 2.525531 1.484246 2.479231 3.770747 18 H 4.506657 3.296852 2.168082 2.841463 4.186728 19 H 4.056494 2.670781 2.170574 3.427530 4.597370 6 7 8 9 10 6 C 0.000000 7 H 2.159251 0.000000 8 H 3.412957 2.482601 0.000000 9 C 3.798126 5.369503 4.649825 0.000000 10 H 2.158563 4.307142 4.986113 2.755343 0.000000 11 H 1.088446 2.484110 4.308236 4.677333 2.485454 12 O 4.618517 5.913781 4.865750 1.440551 3.832941 13 S 4.950516 5.634323 4.054495 2.735533 4.874862 14 O 4.777410 5.164696 3.826573 3.626016 5.080033 15 H 4.495227 5.953330 4.989875 1.107230 3.491468 16 H 4.061824 5.907215 5.554244 1.107839 2.458158 17 C 4.278730 4.671897 2.757757 2.801966 4.638593 18 H 4.862735 5.420173 3.545756 2.815947 4.937196 19 H 4.843542 4.747609 2.443582 3.899995 5.551754 11 12 13 14 15 11 H 0.000000 12 O 5.529338 0.000000 13 S 5.956873 1.683881 0.000000 14 O 5.687827 2.656422 1.457347 0.000000 15 H 5.396565 2.059908 3.150174 4.308642 0.000000 16 H 4.751611 2.005958 3.576084 4.317021 1.805515 17 C 5.365750 2.675933 1.851397 2.644901 2.878223 18 H 5.938981 2.896038 2.452628 3.575467 2.458225 19 H 5.912338 3.660310 2.455145 2.907709 3.946928 16 17 18 19 16 H 0.000000 17 C 3.892018 0.000000 18 H 3.908389 1.102199 0.000000 19 H 4.983315 1.102358 1.766087 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): 1.8493310 0.8455217 0.6994031 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 346.2652775303 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.736922446509E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-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 -0.001277884 0.000168849 0.001311632 2 6 -0.000560347 -0.000194773 -0.000075773 3 6 -0.000044239 -0.000565939 -0.001050047 4 6 0.000292678 -0.000694090 -0.001562120 5 6 -0.000197463 -0.000495131 -0.000620058 6 6 -0.001128920 0.000154104 0.001156253 7 1 -0.000144472 0.000063371 0.000222077 8 1 -0.000049034 -0.000015423 -0.000003458 9 6 0.000058301 -0.000291828 -0.001587537 10 1 -0.000001122 -0.000056375 -0.000087050 11 1 -0.000123972 0.000047386 0.000214297 12 8 0.001900594 0.000257167 0.001661149 13 16 0.001740360 -0.000244259 0.002158230 14 8 0.000085174 0.002606815 -0.000878870 15 1 -0.000155629 0.000083470 -0.000196579 16 1 0.000041730 -0.000137808 -0.000235010 17 6 -0.000300465 -0.000559767 -0.000372289 18 1 -0.000099241 -0.000072937 -0.000007167 19 1 -0.000036051 -0.000052832 -0.000047679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606815 RMS 0.000802461 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009806207 at pt 72 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 6.90104 # 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 -2.657488 -1.125738 -0.131001 2 6 0 -1.481185 -1.402218 0.568763 3 6 0 -0.514354 -0.399632 0.726851 4 6 0 -0.745497 0.885556 0.192756 5 6 0 -1.944554 1.165127 -0.471348 6 6 0 -2.894006 0.155442 -0.643309 7 1 0 -3.392548 -1.914850 -0.285818 8 1 0 -1.302366 -2.400747 0.962514 9 6 0 0.373005 1.879641 0.243954 10 1 0 -2.125770 2.158714 -0.878525 11 1 0 -3.813380 0.361124 -1.188423 12 8 0 1.581519 1.319294 -0.303140 13 16 0 2.013909 -0.288452 -0.053464 14 8 0 1.669304 -1.190964 -1.144811 15 1 0 0.604545 2.205593 1.276725 16 1 0 0.201688 2.772067 -0.390012 17 6 0 0.822907 -0.678385 1.307679 18 1 0 1.048473 -0.054506 2.188070 19 1 0 0.949191 -1.726082 1.626631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396353 0.000000 3 C 2.419951 1.401760 0.000000 4 C 2.793892 2.432392 1.410814 0.000000 5 C 2.423257 2.808524 2.435083 1.398904 0.000000 6 C 1.399936 2.427239 2.801463 2.418298 1.396601 7 H 1.089486 2.155553 3.406668 3.883064 3.408426 8 H 2.158189 1.088153 2.163553 3.420880 3.896643 9 C 4.284481 3.783400 2.493127 1.497288 2.528491 10 H 3.410152 3.897482 3.423307 2.161880 1.088965 11 H 2.159858 3.411190 3.889808 3.405084 2.157112 12 O 4.896630 4.188913 2.899702 2.418479 3.533447 13 S 4.746474 3.720662 2.648276 3.008861 4.237564 14 O 4.444457 3.592568 2.982899 3.454314 4.366313 15 H 4.870351 4.227030 2.888165 2.177177 3.261325 16 H 4.840956 4.601735 3.437990 2.189909 2.682392 17 C 3.792503 2.525623 1.484362 2.479689 3.771249 18 H 4.501087 3.292059 2.167188 2.843119 4.185478 19 H 4.056823 2.670336 2.170492 3.427626 4.597213 6 7 8 9 10 6 C 0.000000 7 H 2.159272 0.000000 8 H 3.412637 2.482597 0.000000 9 C 3.799139 5.371983 4.652410 0.000000 10 H 2.158382 4.306966 4.985590 2.753491 0.000000 11 H 1.088441 2.484322 4.308092 4.677972 2.485034 12 O 4.636873 5.933071 4.874153 1.440072 3.844436 13 S 4.963124 5.650570 4.060995 2.735261 4.879169 14 O 4.784153 5.185000 3.838647 3.610772 5.068909 15 H 4.486593 5.949483 4.995339 1.107463 3.478782 16 H 4.061306 5.907333 5.554234 1.108010 2.455994 17 C 4.279844 4.673129 2.757255 2.806674 4.639323 18 H 4.858388 5.413287 3.540237 2.824318 4.937425 19 H 4.843854 4.748030 2.442484 3.904488 5.551831 11 12 13 14 15 11 H 0.000000 12 O 5.550383 0.000000 13 S 5.972218 1.683492 0.000000 14 O 5.698308 2.649058 1.457504 0.000000 15 H 5.384895 2.058149 3.158476 4.305130 0.000000 16 H 4.750882 2.005500 3.572701 4.292928 1.805880 17 C 5.367147 2.675995 1.850201 2.644585 2.892399 18 H 5.933893 2.894406 2.451789 3.575621 2.477028 19 H 5.912956 3.660351 2.454205 2.913040 3.962232 16 17 18 19 16 H 0.000000 17 C 3.895342 0.000000 18 H 3.918299 1.102359 0.000000 19 H 4.985876 1.102428 1.766137 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): 1.8570412 0.8425241 0.6973327 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 346.2030446449 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.741033425522E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-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 -0.001168379 0.000175585 0.001239486 2 6 -0.000555634 -0.000129167 0.000023782 3 6 -0.000071294 -0.000486973 -0.000928103 4 6 0.000231707 -0.000612040 -0.001402933 5 6 -0.000199416 -0.000455269 -0.000593183 6 6 -0.000999037 0.000138071 0.001011362 7 1 -0.000128523 0.000062498 0.000208335 8 1 -0.000050310 -0.000007793 0.000011019 9 6 0.000024501 -0.000245888 -0.001429440 10 1 -0.000002730 -0.000053551 -0.000083734 11 1 -0.000106401 0.000041101 0.000185847 12 8 0.001679041 0.000254572 0.001737038 13 16 0.001520987 -0.000237247 0.001735991 14 8 0.000325828 0.002250085 -0.000844110 15 1 -0.000150663 0.000077801 -0.000194076 16 1 0.000043963 -0.000136759 -0.000212318 17 6 -0.000276521 -0.000519821 -0.000402779 18 1 -0.000083413 -0.000066347 -0.000013258 19 1 -0.000033707 -0.000048859 -0.000048927 ------------------------------------------------------------------- Cartesian Forces: Max 0.002250085 RMS 0.000718799 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011640708 at pt 72 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.16669 # 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 -2.666926 -1.124194 -0.121010 2 6 0 -1.485681 -1.403240 0.569441 3 6 0 -0.514880 -0.403269 0.719589 4 6 0 -0.743702 0.880699 0.181675 5 6 0 -1.945933 1.161838 -0.476150 6 6 0 -2.902066 0.156282 -0.635446 7 1 0 -3.406875 -1.910497 -0.266403 8 1 0 -1.307440 -2.401439 0.964293 9 6 0 0.372605 1.877649 0.232574 10 1 0 -2.125789 2.154289 -0.886765 11 1 0 -3.825581 0.364737 -1.172435 12 8 0 1.591889 1.320591 -0.292441 13 16 0 2.018441 -0.289033 -0.048420 14 8 0 1.671835 -1.178090 -1.150284 15 1 0 0.590502 2.215391 1.264776 16 1 0 0.203923 2.762716 -0.412597 17 6 0 0.820692 -0.682676 1.304208 18 1 0 1.041063 -0.060482 2.187327 19 1 0 0.945873 -1.730990 1.621768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396399 0.000000 3 C 2.420257 1.401764 0.000000 4 C 2.794639 2.432545 1.410775 0.000000 5 C 2.423200 2.807973 2.434597 1.398976 0.000000 6 C 1.399841 2.426934 2.801406 2.418885 1.396677 7 H 1.089466 2.155674 3.406986 3.883818 3.408458 8 H 2.158111 1.088155 2.163496 3.420924 3.896087 9 C 4.286588 3.785623 2.495476 1.497545 2.527904 10 H 3.409935 3.896958 3.422937 2.161888 1.088996 11 H 2.159836 3.411012 3.889772 3.405556 2.157141 12 O 4.913642 4.199230 2.904199 2.423484 3.546144 13 S 4.759772 3.728549 2.649641 3.008429 4.243140 14 O 4.459502 3.602507 2.979680 3.442027 4.360959 15 H 4.866629 4.229482 2.894215 2.175916 3.251815 16 H 4.840957 4.601559 3.438311 2.189324 2.681181 17 C 3.793371 2.525560 1.484453 2.480232 3.771753 18 H 4.495452 3.287095 2.166268 2.844968 4.184533 19 H 4.056821 2.669695 2.170385 3.427747 4.596983 6 7 8 9 10 6 C 0.000000 7 H 2.159306 0.000000 8 H 3.412321 2.482592 0.000000 9 C 3.800004 5.374337 4.654950 0.000000 10 H 2.158193 4.306799 4.985054 2.751622 0.000000 11 H 1.088435 2.484532 4.307943 4.678431 2.484632 12 O 4.654987 5.952164 4.882520 1.439656 3.856086 13 S 4.975368 5.666632 4.068087 2.735369 4.883368 14 O 4.792304 5.206819 3.852804 3.596921 5.059263 15 H 4.477589 5.945292 5.000760 1.107695 3.465703 16 H 4.060828 5.907466 5.554146 1.108171 2.454094 17 C 4.280775 4.674044 2.756562 2.811484 4.640094 18 H 4.854204 5.406247 3.534312 2.832709 4.938036 19 H 4.843908 4.748034 2.441147 3.909063 5.551868 11 12 13 14 15 11 H 0.000000 12 O 5.571089 0.000000 13 S 5.986937 1.682968 0.000000 14 O 5.709851 2.643046 1.457622 0.000000 15 H 5.372775 2.056300 3.167907 4.303198 0.000000 16 H 4.750217 2.005146 3.569071 4.269532 1.806264 17 C 5.368304 2.675278 1.849097 2.644695 2.907462 18 H 5.928999 2.891370 2.450727 3.575831 2.496738 19 H 5.913241 3.659738 2.453400 2.918389 3.978399 16 17 18 19 16 H 0.000000 17 C 3.898532 0.000000 18 H 3.928212 1.102537 0.000000 19 H 4.988239 1.102487 1.766215 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): 1.8644618 0.8394242 0.6951848 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 346.1296322186 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.744758633219E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-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 -0.001066674 0.000182795 0.001164208 2 6 -0.000545603 -0.000075677 0.000103904 3 6 -0.000090437 -0.000424743 -0.000817855 4 6 0.000185161 -0.000543594 -0.001252818 5 6 -0.000191894 -0.000418168 -0.000562189 6 6 -0.000878018 0.000125935 0.000878341 7 1 -0.000114103 0.000062047 0.000194430 8 1 -0.000051021 -0.000001440 0.000022461 9 6 0.000002573 -0.000209185 -0.001287811 10 1 -0.000003104 -0.000050679 -0.000079701 11 1 -0.000090927 0.000036063 0.000159576 12 8 0.001460469 0.000248803 0.001747063 13 16 0.001337331 -0.000207885 0.001398023 14 8 0.000495701 0.001946263 -0.000794599 15 1 -0.000143019 0.000071048 -0.000191576 16 1 0.000045444 -0.000135293 -0.000190083 17 6 -0.000250849 -0.000495827 -0.000422823 18 1 -0.000070021 -0.000063652 -0.000016743 19 1 -0.000031010 -0.000046812 -0.000051809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946263 RMS 0.000646274 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013649810 at pt 72 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.43237 # 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 -2.676415 -1.122435 -0.110696 2 6 0 -1.490550 -1.403936 0.570824 3 6 0 -0.515581 -0.406756 0.712556 4 6 0 -0.742124 0.875928 0.170783 5 6 0 -1.947344 1.158533 -0.481143 6 6 0 -2.909891 0.157126 -0.627948 7 1 0 -3.421212 -1.905844 -0.246494 8 1 0 -1.313128 -2.401628 0.967336 9 6 0 0.371952 1.875740 0.221274 10 1 0 -2.125783 2.149763 -0.895389 11 1 0 -3.837171 0.368191 -1.157366 12 8 0 1.601910 1.321943 -0.280792 13 16 0 2.022844 -0.289567 -0.043911 14 8 0 1.675603 -1.165799 -1.155919 15 1 0 0.575881 2.225675 1.252515 16 1 0 0.206306 2.753014 -0.435482 17 6 0 0.818493 -0.687222 1.300261 18 1 0 1.034192 -0.066962 2.186127 19 1 0 0.942511 -1.736255 1.616088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420566 1.401791 0.000000 4 C 2.795382 2.432684 1.410715 0.000000 5 C 2.423136 2.807408 2.434131 1.399081 0.000000 6 C 1.399763 2.426623 2.801363 2.419476 1.396733 7 H 1.089446 2.155777 3.407305 3.884570 3.408482 8 H 2.158017 1.088158 2.163447 3.420951 3.895518 9 C 4.288565 3.787792 2.497771 1.497778 2.527234 10 H 3.409724 3.896418 3.422576 2.161918 1.089026 11 H 2.159823 3.410821 3.889744 3.406037 2.157165 12 O 4.930312 4.209391 2.908420 2.428445 3.558658 13 S 4.772962 3.736797 2.651336 3.008242 4.248595 14 O 4.475983 3.614259 2.978024 3.431353 4.357015 15 H 4.862675 4.231892 2.900438 2.174649 3.242071 16 H 4.840936 4.601326 3.438497 2.188728 2.680049 17 C 3.794020 2.525358 1.484524 2.480863 3.772276 18 H 4.489769 3.281924 2.165334 2.847095 4.183984 19 H 4.056498 2.668857 2.170247 3.427886 4.596677 6 7 8 9 10 6 C 0.000000 7 H 2.159352 0.000000 8 H 3.412009 2.482580 0.000000 9 C 3.800698 5.376548 4.657464 0.000000 10 H 2.157997 4.306639 4.984507 2.749673 0.000000 11 H 1.088429 2.484741 4.307788 4.678682 2.484247 12 O 4.672651 5.970890 4.890833 1.439291 3.867649 13 S 4.987235 5.682529 4.075799 2.735749 4.887377 14 O 4.801629 5.229936 3.868849 3.584288 5.050877 15 H 4.468293 5.940810 5.006157 1.107926 3.452280 16 H 4.060340 5.907584 5.553999 1.108322 2.452359 17 C 4.281561 4.674675 2.755691 2.816448 4.640918 18 H 4.850261 5.399051 3.527893 2.841355 4.939135 19 H 4.843717 4.747636 2.439571 3.913764 5.551854 11 12 13 14 15 11 H 0.000000 12 O 5.591209 0.000000 13 S 6.001017 1.682338 0.000000 14 O 5.722220 2.638207 1.457711 0.000000 15 H 5.360298 2.054385 3.178186 4.302561 0.000000 16 H 4.749547 2.004895 3.565170 4.246758 1.806657 17 C 5.369267 2.673988 1.848078 2.645088 2.923372 18 H 5.924397 2.887395 2.449501 3.576048 2.517511 19 H 5.913214 3.658625 2.452677 2.923502 3.995434 16 17 18 19 16 H 0.000000 17 C 3.901641 0.000000 18 H 3.938337 1.102727 0.000000 19 H 4.990439 1.102542 1.766321 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): 1.8716039 0.8362550 0.6929858 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 346.0471184023 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.748138477844E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-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 -0.000971640 0.000189290 0.001086293 2 6 -0.000530018 -0.000033340 0.000165036 3 6 -0.000103482 -0.000375654 -0.000717825 4 6 0.000149845 -0.000486223 -0.001112528 5 6 -0.000178096 -0.000383779 -0.000528215 6 6 -0.000767089 0.000116919 0.000758775 7 1 -0.000100953 0.000061745 0.000180372 8 1 -0.000051013 0.000003719 0.000030894 9 6 -0.000009609 -0.000180901 -0.001160457 10 1 -0.000002614 -0.000047857 -0.000075182 11 1 -0.000077405 0.000032049 0.000135970 12 8 0.001251325 0.000238668 0.001704424 13 16 0.001181305 -0.000168672 0.001131834 14 8 0.000608688 0.001691919 -0.000737444 15 1 -0.000133342 0.000063479 -0.000188551 16 1 0.000046274 -0.000133246 -0.000168582 17 6 -0.000225224 -0.000479582 -0.000431502 18 1 -0.000058826 -0.000062977 -0.000018426 19 1 -0.000028125 -0.000045558 -0.000054886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704424 RMS 0.000582309 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015797203 at pt 72 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.69806 # 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 -2.685928 -1.120446 -0.100117 2 6 0 -1.495762 -1.404333 0.572865 3 6 0 -0.516436 -0.410143 0.705773 4 6 0 -0.740725 0.871211 0.160131 5 6 0 -1.948735 1.155216 -0.486289 6 6 0 -2.917455 0.157997 -0.620831 7 1 0 -3.435536 -1.900859 -0.226196 8 1 0 -1.319406 -2.401357 0.971542 9 6 0 0.371097 1.873873 0.210049 10 1 0 -2.125673 2.145149 -0.904341 11 1 0 -3.848128 0.371532 -1.143245 12 8 0 1.611480 1.323322 -0.268444 13 16 0 2.027142 -0.290015 -0.039849 14 8 0 1.680446 -1.153992 -1.161660 15 1 0 0.560887 2.236324 1.239908 16 1 0 0.208821 2.742967 -0.458561 17 6 0 0.816329 -0.692080 1.295885 18 1 0 1.027818 -0.074116 2.184611 19 1 0 0.939144 -1.741975 1.609509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420885 1.401842 0.000000 4 C 2.796111 2.432803 1.410637 0.000000 5 C 2.423060 2.806828 2.433688 1.399216 0.000000 6 C 1.399701 2.426313 2.801348 2.420067 1.396769 7 H 1.089427 2.155866 3.407631 3.885308 3.408492 8 H 2.157908 1.088164 2.163407 3.420959 3.894937 9 C 4.290402 3.789913 2.500037 1.497989 2.526455 10 H 3.409513 3.895864 3.422226 2.161967 1.089056 11 H 2.159821 3.410624 3.889737 3.406526 2.157184 12 O 4.946518 4.219343 2.912391 2.433300 3.570832 13 S 4.786050 3.745394 2.653332 3.008243 4.253892 14 O 4.493687 3.627608 2.977735 3.422082 4.354253 15 H 4.858537 4.234282 2.906839 2.173396 3.232144 16 H 4.840869 4.601037 3.438571 2.188124 2.678950 17 C 3.794485 2.525040 1.484581 2.481578 3.772827 18 H 4.484049 3.276532 2.164393 2.849546 4.183878 19 H 4.055892 2.667845 2.170075 3.428030 4.596294 6 7 8 9 10 6 C 0.000000 7 H 2.159405 0.000000 8 H 3.411701 2.482555 0.000000 9 C 3.801206 5.378602 4.659964 0.000000 10 H 2.157793 4.306484 4.983947 2.747602 0.000000 11 H 1.088424 2.484949 4.307630 4.678706 2.483877 12 O 4.689712 5.989114 4.899070 1.438962 3.878927 13 S 4.998729 5.698280 4.084123 2.736301 4.891139 14 O 4.811912 5.254158 3.886590 3.572667 5.043520 15 H 4.458773 5.936088 5.011547 1.108152 3.438564 16 H 4.059803 5.907660 5.553804 1.108465 2.450708 17 C 4.282238 4.675064 2.754666 2.821593 4.641793 18 H 4.846603 5.391707 3.520944 2.850411 4.940776 19 H 4.843310 4.746881 2.437792 3.918612 5.551781 11 12 13 14 15 11 H 0.000000 12 O 5.610570 0.000000 13 S 6.014476 1.681632 0.000000 14 O 5.735215 2.634326 1.457777 0.000000 15 H 5.347549 2.052424 3.189055 4.302928 0.000000 16 H 4.748824 2.004741 3.560981 4.224490 1.807051 17 C 5.370082 2.672309 1.847135 2.645673 2.940057 18 H 5.920142 2.882876 2.448159 3.576253 2.539414 19 H 5.912912 3.657155 2.452001 2.928246 4.013296 16 17 18 19 16 H 0.000000 17 C 3.904701 0.000000 18 H 3.948806 1.102925 0.000000 19 H 4.992492 1.102598 1.766454 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): 1.8784920 0.8330431 0.6907589 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 345.9574916512 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000576 -0.000109 -0.000155 Rot= 1.000000 0.000212 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.751204379400E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-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 -0.000882151 0.000194070 0.001006473 2 6 -0.000508825 -0.000000673 0.000208613 3 6 -0.000111703 -0.000336244 -0.000627242 4 6 0.000122902 -0.000437212 -0.000982667 5 6 -0.000161055 -0.000351735 -0.000491900 6 6 -0.000666654 0.000109996 0.000653056 7 1 -0.000088826 0.000061353 0.000166232 8 1 -0.000050197 0.000007813 0.000036567 9 6 -0.000014365 -0.000159344 -0.001045498 10 1 -0.000001670 -0.000045108 -0.000070282 11 1 -0.000065637 0.000028803 0.000115206 12 8 0.001056376 0.000224480 0.001622932 13 16 0.001046205 -0.000128391 0.000924250 14 8 0.000676865 0.001480476 -0.000677006 15 1 -0.000122325 0.000055429 -0.000184794 16 1 0.000046568 -0.000130578 -0.000148050 17 6 -0.000200737 -0.000465689 -0.000429569 18 1 -0.000049539 -0.000063102 -0.000018964 19 1 -0.000025231 -0.000044345 -0.000057357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622932 RMS 0.000524914 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018072827 at pt 72 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.96378 # 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 -2.695443 -1.118223 -0.089327 2 6 0 -1.501284 -1.404461 0.575503 3 6 0 -0.517425 -0.413467 0.699252 4 6 0 -0.739471 0.866523 0.149749 5 6 0 -1.950069 1.151888 -0.491553 6 6 0 -2.924745 0.158911 -0.614088 7 1 0 -3.449823 -1.895527 -0.205606 8 1 0 -1.326228 -2.400675 0.976790 9 6 0 0.370090 1.872013 0.198883 10 1 0 -2.125406 2.140459 -0.913566 11 1 0 -3.858461 0.374806 -1.130053 12 8 0 1.620534 1.324697 -0.255618 13 16 0 2.031350 -0.290359 -0.036144 14 8 0 1.686220 -1.142563 -1.167469 15 1 0 0.545693 2.247240 1.226920 16 1 0 0.211463 2.732572 -0.481759 17 6 0 0.814208 -0.697282 1.291133 18 1 0 1.021889 -0.082041 2.182893 19 1 0 0.935797 -1.748196 1.602014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421219 1.401914 0.000000 4 C 2.796819 2.432898 1.410543 0.000000 5 C 2.422968 2.806232 2.433274 1.399374 0.000000 6 C 1.399652 2.426005 2.801369 2.420658 1.396786 7 H 1.089409 2.155941 3.407966 3.886027 3.408485 8 H 2.157785 1.088171 2.163374 3.420944 3.894344 9 C 4.292094 3.791987 2.502293 1.498183 2.525553 10 H 3.409300 3.895294 3.421889 2.162029 1.089087 11 H 2.159828 3.410425 3.889763 3.407019 2.157198 12 O 4.962174 4.229044 2.916138 2.438006 3.582560 13 S 4.799037 3.754309 2.655600 3.008385 4.259010 14 O 4.512423 3.642352 2.978637 3.414010 4.352467 15 H 4.854257 4.236671 2.913420 2.172171 3.222076 16 H 4.840737 4.600690 3.438550 2.187514 2.677849 17 C 3.794800 2.524625 1.484628 2.482370 3.773410 18 H 4.478304 3.270917 2.163451 2.852339 4.184229 19 H 4.055047 2.666692 2.169870 3.428171 4.595839 6 7 8 9 10 6 C 0.000000 7 H 2.159463 0.000000 8 H 3.411397 2.482517 0.000000 9 C 3.801524 5.380494 4.662456 0.000000 10 H 2.157583 4.306330 4.983375 2.745380 0.000000 11 H 1.088419 2.485156 4.307468 4.678499 2.483521 12 O 4.706073 6.006735 4.907202 1.438657 3.889786 13 S 5.009864 5.713890 4.093018 2.736946 4.894626 14 O 4.822973 5.279307 3.905834 3.561851 5.036983 15 H 4.449087 5.931172 5.016948 1.108374 3.424596 16 H 4.059193 5.907671 5.553565 1.108602 2.449084 17 C 4.282838 4.675252 2.753511 2.826929 4.642715 18 H 4.843251 5.384223 3.513460 2.859976 4.942978 19 H 4.842722 4.745826 2.435856 3.923610 5.551644 11 12 13 14 15 11 H 0.000000 12 O 5.629061 0.000000 13 S 6.027351 1.680876 0.000000 14 O 5.748678 2.631190 1.457828 0.000000 15 H 5.334596 2.050436 3.200299 4.304029 0.000000 16 H 4.748013 2.004678 3.556497 4.202592 1.807441 17 C 5.370787 2.670393 1.846262 2.646394 2.957437 18 H 5.916260 2.878128 2.446739 3.576446 2.562459 19 H 5.912381 3.655453 2.451343 2.932569 4.031921 16 17 18 19 16 H 0.000000 17 C 3.907729 0.000000 18 H 3.959698 1.103127 0.000000 19 H 4.994402 1.102657 1.766608 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): 1.8851568 0.8298096 0.6885229 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 345.8625264017 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.753981296562E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-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 -0.000797189 0.000196254 0.000925628 2 6 -0.000482462 0.000023857 0.000236507 3 6 -0.000115957 -0.000303405 -0.000545647 4 6 0.000102103 -0.000394256 -0.000863426 5 6 -0.000143395 -0.000321649 -0.000453738 6 6 -0.000576550 0.000104395 0.000560749 7 1 -0.000077531 0.000060678 0.000152105 8 1 -0.000048559 0.000010981 0.000039827 9 6 -0.000013811 -0.000142607 -0.000941426 10 1 -0.000000624 -0.000042418 -0.000065047 11 1 -0.000055426 0.000026095 0.000097245 12 8 0.000878714 0.000207361 0.001515593 13 16 0.000926965 -0.000092314 0.000762638 14 8 0.000710130 0.001303996 -0.000615647 15 1 -0.000110607 0.000047212 -0.000180350 16 1 0.000046459 -0.000127376 -0.000128647 17 6 -0.000177950 -0.000450815 -0.000418662 18 1 -0.000041851 -0.000063267 -0.000018859 19 1 -0.000022460 -0.000042724 -0.000058845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515593 RMS 0.000472666 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020505796 at pt 72 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.22950 # 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 -2.704938 -1.115768 -0.078378 2 6 0 -1.507074 -1.404348 0.578670 3 6 0 -0.518532 -0.416758 0.692991 4 6 0 -0.738336 0.861845 0.139653 5 6 0 -1.951327 1.148555 -0.496897 6 6 0 -2.931767 0.159884 -0.607695 7 1 0 -3.464046 -1.889847 -0.184817 8 1 0 -1.333534 -2.399628 0.982945 9 6 0 0.368975 1.870129 0.187752 10 1 0 -2.124960 2.135705 -0.923004 11 1 0 -3.868204 0.378047 -1.117733 12 8 0 1.629040 1.326042 -0.242490 13 16 0 2.035480 -0.290595 -0.032715 14 8 0 1.692796 -1.131408 -1.173320 15 1 0 0.530435 2.258351 1.213513 16 1 0 0.214233 2.721822 -0.505041 17 6 0 0.812133 -0.702837 1.286058 18 1 0 1.016350 -0.090781 2.181056 19 1 0 0.932486 -1.754934 1.593625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396377 0.000000 3 C 2.421569 1.402005 0.000000 4 C 2.797502 2.432967 1.410434 0.000000 5 C 2.422859 2.805623 2.432887 1.399552 0.000000 6 C 1.399614 2.425703 2.801429 2.421244 1.396785 7 H 1.089391 2.156006 3.408312 3.886719 3.408460 8 H 2.157649 1.088180 2.163348 3.420908 3.893739 9 C 4.293640 3.794018 2.504553 1.498361 2.524523 10 H 3.409083 3.894712 3.421566 2.162101 1.089119 11 H 2.159845 3.410227 3.889825 3.407514 2.157205 12 O 4.977222 4.238460 2.919682 2.442536 3.593780 13 S 4.811918 3.763499 2.658109 3.008636 4.263948 14 O 4.532020 3.658296 2.980572 3.406958 4.351484 15 H 4.849876 4.239084 2.920185 2.170986 3.211898 16 H 4.840527 4.600284 3.438446 2.186900 2.676731 17 C 3.794995 2.524131 1.484668 2.483230 3.774029 18 H 4.472541 3.265083 2.162513 2.855476 4.185032 19 H 4.054008 2.665427 2.169634 3.428297 4.595315 6 7 8 9 10 6 C 0.000000 7 H 2.159524 0.000000 8 H 3.411098 2.482463 0.000000 9 C 3.801654 5.382218 4.664943 0.000000 10 H 2.157365 4.306175 4.982794 2.742995 0.000000 11 H 1.088415 2.485361 4.307305 4.678064 2.483179 12 O 4.721680 6.023686 4.915196 1.438368 3.900150 13 S 5.020666 5.729357 4.102419 2.737622 4.897837 14 O 4.834661 5.305223 3.926390 3.551653 5.031097 15 H 4.439280 5.926107 5.022381 1.108590 3.410406 16 H 4.058496 5.907603 5.553282 1.108733 2.447458 17 C 4.283384 4.675273 2.752248 2.832458 4.643682 18 H 4.840206 5.376610 3.505453 2.870108 4.945731 19 H 4.841983 4.744529 2.433806 3.928754 5.551439 11 12 13 14 15 11 H 0.000000 12 O 5.646630 0.000000 13 S 6.039688 1.680094 0.000000 14 O 5.762487 2.628606 1.457867 0.000000 15 H 5.321491 2.048433 3.211756 4.305638 0.000000 16 H 4.747101 2.004698 3.551717 4.180924 1.807821 17 C 5.371413 2.668360 1.845450 2.647221 2.975441 18 H 5.912755 2.873386 2.445268 3.576635 2.586634 19 H 5.911658 3.653618 2.450687 2.936468 4.051245 16 17 18 19 16 H 0.000000 17 C 3.910730 0.000000 18 H 3.971051 1.103330 0.000000 19 H 4.996162 1.102720 1.766780 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): 1.8916298 0.8265716 0.6862921 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 345.7637335359 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.756489799031E-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=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-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 -0.000716270 0.000195507 0.000844457 2 6 -0.000451282 0.000041757 0.000250881 3 6 -0.000117001 -0.000275063 -0.000472604 4 6 0.000085563 -0.000355356 -0.000754848 5 6 -0.000126656 -0.000293058 -0.000414068 6 6 -0.000496412 0.000099212 0.000481008 7 1 -0.000066940 0.000059581 0.000138096 8 1 -0.000046141 0.000013345 0.000041046 9 6 -0.000009646 -0.000128938 -0.000847076 10 1 0.000000271 -0.000039750 -0.000059524 11 1 -0.000046590 0.000023747 0.000081921 12 8 0.000719837 0.000188737 0.001393651 13 16 0.000819993 -0.000062921 0.000635884 14 8 0.000716301 0.001154582 -0.000554549 15 1 -0.000098718 0.000039082 -0.000175449 16 1 0.000046084 -0.000123830 -0.000110439 17 6 -0.000157030 -0.000433124 -0.000400692 18 1 -0.000035475 -0.000063032 -0.000018458 19 1 -0.000019889 -0.000040478 -0.000059239 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393651 RMS 0.000424590 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023163595 at pt 72 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 8.49524 # 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 -2.714386 -1.113092 -0.067317 2 6 0 -1.513084 -1.404021 0.582292 3 6 0 -0.519740 -0.420033 0.686982 4 6 0 -0.737300 0.857170 0.129848 5 6 0 -1.952508 1.145221 -0.502282 6 6 0 -2.938534 0.160923 -0.601618 7 1 0 -3.478168 -1.883832 -0.163916 8 1 0 -1.341248 -2.398261 0.989867 9 6 0 0.367787 1.868198 0.176621 10 1 0 -2.124338 2.130900 -0.932587 11 1 0 -3.877402 0.381282 -1.106204 12 8 0 1.636989 1.327334 -0.229189 13 16 0 2.039542 -0.290731 -0.029495 14 8 0 1.700056 -1.120440 -1.179191 15 1 0 0.515206 2.269620 1.199640 16 1 0 0.217140 2.710700 -0.528410 17 6 0 0.810105 -0.708736 1.280708 18 1 0 1.011154 -0.100337 2.179160 19 1 0 0.929216 -1.762175 1.584392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.421936 1.402115 0.000000 4 C 2.798156 2.433008 1.410311 0.000000 5 C 2.422733 2.805001 2.432528 1.399746 0.000000 6 C 1.399584 2.425407 2.801529 2.421824 1.396767 7 H 1.089373 2.156061 3.408670 3.887382 3.408415 8 H 2.157500 1.088190 2.163330 3.420850 3.893124 9 C 4.295043 3.796006 2.506826 1.498527 2.523365 10 H 3.408861 3.894118 3.421257 2.162182 1.089151 11 H 2.159872 3.410033 3.889925 3.408010 2.157208 12 O 4.991629 4.247560 2.923037 2.446878 3.604474 13 S 4.824681 3.772910 2.660824 3.008973 4.268717 14 O 4.552320 3.675256 2.983398 3.400769 4.351166 15 H 4.845429 4.241546 2.927142 2.169849 3.201628 16 H 4.840231 4.599811 3.438264 2.186283 2.675589 17 C 3.795091 2.523571 1.484704 2.484150 3.774684 18 H 4.466764 3.259042 2.161582 2.858950 4.186268 19 H 4.052813 2.664078 2.169369 3.428402 4.594725 6 7 8 9 10 6 C 0.000000 7 H 2.159586 0.000000 8 H 3.410802 2.482394 0.000000 9 C 3.801605 5.383778 4.667423 0.000000 10 H 2.157142 4.306017 4.982204 2.740446 0.000000 11 H 1.088411 2.485565 4.307139 4.677413 2.482849 12 O 4.736521 6.039924 4.923012 1.438085 3.909996 13 S 5.031159 5.744664 4.112241 2.738288 4.900793 14 O 4.846854 5.331749 3.948058 3.541910 5.025735 15 H 4.429385 5.920936 5.027875 1.108801 3.396002 16 H 4.057709 5.907443 5.552946 1.108861 2.445823 17 C 4.283894 4.675155 2.750891 2.838176 4.644691 18 H 4.837460 5.368880 3.496950 2.880836 4.949010 19 H 4.841119 4.743039 2.431681 3.934035 5.551163 11 12 13 14 15 11 H 0.000000 12 O 5.663275 0.000000 13 S 6.051540 1.679304 0.000000 14 O 5.776550 2.626420 1.457899 0.000000 15 H 5.308271 2.046424 3.223316 4.307576 0.000000 16 H 4.746084 2.004795 3.546639 4.159350 1.808190 17 C 5.371983 2.666291 1.844689 2.648134 2.994017 18 H 5.909615 2.868809 2.443766 3.576831 2.611919 19 H 5.910778 3.651724 2.450021 2.939967 4.071217 16 17 18 19 16 H 0.000000 17 C 3.913701 0.000000 18 H 3.982879 1.103533 0.000000 19 H 4.997759 1.102790 1.766966 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): 1.8979406 0.8233434 0.6840766 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 345.6623681030 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.758747554892E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-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 -0.000638940 0.000191501 0.000763861 2 6 -0.000416233 0.000054182 0.000253748 3 6 -0.000115281 -0.000249460 -0.000407696 4 6 0.000072158 -0.000319293 -0.000656534 5 6 -0.000112013 -0.000265709 -0.000373388 6 6 -0.000425519 0.000094187 0.000412650 7 1 -0.000056986 0.000057976 0.000124312 8 1 -0.000043033 0.000015000 0.000040588 9 6 -0.000003125 -0.000116933 -0.000761550 10 1 0.000000868 -0.000037067 -0.000053770 11 1 -0.000038966 0.000021637 0.000068993 12 8 0.000579896 0.000169928 0.001266074 13 16 0.000722828 -0.000040801 0.000534879 14 8 0.000701458 0.001025383 -0.000494299 15 1 -0.000087048 0.000031203 -0.000170427 16 1 0.000045581 -0.000120196 -0.000093400 17 6 -0.000137937 -0.000411825 -0.000377483 18 1 -0.000030161 -0.000062167 -0.000017990 19 1 -0.000017547 -0.000037547 -0.000058568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266074 RMS 0.000380038 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026168062 at pt 71 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 8.76099 # 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 -2.723762 -1.110211 -0.056191 2 6 0 -1.519262 -1.403505 0.586291 3 6 0 -0.521032 -0.423299 0.681211 4 6 0 -0.736350 0.852493 0.120326 5 6 0 -1.953620 1.141897 -0.507664 6 6 0 -2.945065 0.162034 -0.595812 7 1 0 -3.492147 -1.877508 -0.142991 8 1 0 -1.349280 -2.396614 0.997414 9 6 0 0.366555 1.866209 0.165445 10 1 0 -2.123570 2.126063 -0.942238 11 1 0 -3.886115 0.384530 -1.095363 12 8 0 1.644394 1.328557 -0.215798 13 16 0 2.043540 -0.290777 -0.026429 14 8 0 1.707892 -1.109596 -1.185059 15 1 0 0.500067 2.281048 1.185241 16 1 0 0.220199 2.699174 -0.551910 17 6 0 0.808121 -0.714959 1.275123 18 1 0 1.006256 -0.110682 2.177246 19 1 0 0.925986 -1.769886 1.574375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.422319 1.402240 0.000000 4 C 2.798781 2.433023 1.410177 0.000000 5 C 2.422589 2.804367 2.432195 1.399955 0.000000 6 C 1.399562 2.425117 2.801667 2.422397 1.396734 7 H 1.089355 2.156109 3.409041 3.888015 3.408352 8 H 2.157340 1.088201 2.163319 3.420769 3.892499 9 C 4.296307 3.797953 2.509118 1.498684 2.522085 10 H 3.408633 3.893512 3.420960 2.162268 1.089183 11 H 2.159906 3.409842 3.890063 3.408505 2.157205 12 O 5.005382 4.256316 2.926208 2.451032 3.614655 13 S 4.837306 3.782479 2.663709 3.009384 4.273340 14 O 4.573172 3.693046 2.986983 3.395311 4.351408 15 H 4.840957 4.244097 2.934311 2.168764 3.191265 16 H 4.839841 4.599261 3.438001 2.185662 2.674427 17 C 3.795105 2.522954 1.484737 2.485127 3.775376 18 H 4.460979 3.252810 2.160661 2.862743 4.187906 19 H 4.051491 2.662665 2.169078 3.428482 4.594072 6 7 8 9 10 6 C 0.000000 7 H 2.159648 0.000000 8 H 3.410510 2.482312 0.000000 9 C 3.801388 5.385177 4.669895 0.000000 10 H 2.156913 4.305854 4.981604 2.737738 0.000000 11 H 1.088407 2.485767 4.306972 4.676559 2.482529 12 O 4.750612 6.055428 4.930605 1.437807 3.919347 13 S 5.041371 5.759786 4.122382 2.738920 4.903533 14 O 4.859451 5.358732 3.970631 3.532486 5.020812 15 H 4.419423 5.915705 5.033476 1.109009 3.381369 16 H 4.056835 5.907178 5.552543 1.108986 2.444191 17 C 4.284381 4.674920 2.749448 2.844081 4.645742 18 H 4.834993 5.361045 3.487985 2.892172 4.952779 19 H 4.840151 4.741395 2.429508 3.939446 5.550816 11 12 13 14 15 11 H 0.000000 12 O 5.679027 0.000000 13 S 6.062959 1.678518 0.000000 14 O 5.790800 2.624517 1.457926 0.000000 15 H 5.294953 2.044414 3.234924 4.309713 0.000000 16 H 4.744970 2.004967 3.541258 4.137733 1.808549 17 C 5.372517 2.664236 1.843971 2.649117 3.013144 18 H 5.906818 2.864487 2.442248 3.577040 2.638309 19 H 5.909765 3.649819 2.449339 2.943100 4.091808 16 17 18 19 16 H 0.000000 17 C 3.916633 0.000000 18 H 3.995181 1.103736 0.000000 19 H 4.999172 1.102866 1.767160 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): 1.9041153 0.8201376 0.6818836 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 345.5594739663 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.760770331472E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-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 -0.000565114 0.000184312 0.000684598 2 6 -0.000378182 0.000062120 0.000247145 3 6 -0.000111247 -0.000225633 -0.000350389 4 6 0.000061056 -0.000285179 -0.000567991 5 6 -0.000099816 -0.000239396 -0.000332195 6 6 -0.000363097 0.000089059 0.000354412 7 1 -0.000047650 0.000055828 0.000110866 8 1 -0.000039361 0.000016024 0.000038791 9 6 0.000004931 -0.000105580 -0.000684130 10 1 0.000001109 -0.000034336 -0.000047866 11 1 -0.000032396 0.000019694 0.000058195 12 8 0.000457985 0.000152022 0.001139447 13 16 0.000633837 -0.000025446 0.000452637 14 8 0.000670374 0.000911065 -0.000435311 15 1 -0.000075855 0.000023632 -0.000165678 16 1 0.000045086 -0.000116768 -0.000077411 17 6 -0.000120521 -0.000386854 -0.000350602 18 1 -0.000025708 -0.000060586 -0.000017582 19 1 -0.000015432 -0.000033977 -0.000056936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139447 RMS 0.000338583 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029699014 at pt 71 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.02675 # 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 -2.733034 -1.107148 -0.045046 2 6 0 -1.525552 -1.402825 0.590586 3 6 0 -0.522389 -0.426558 0.675654 4 6 0 -0.735475 0.847820 0.111077 5 6 0 -1.954684 1.138594 -0.512996 6 6 0 -2.951384 0.163219 -0.590226 7 1 0 -3.505935 -1.870915 -0.122126 8 1 0 -1.357536 -2.394730 1.005439 9 6 0 0.365302 1.864155 0.154167 10 1 0 -2.122702 2.121219 -0.951870 11 1 0 -3.894404 0.387805 -1.085098 12 8 0 1.651279 1.329699 -0.202355 13 16 0 2.047477 -0.290751 -0.023474 14 8 0 1.716201 -1.098828 -1.190901 15 1 0 0.485048 2.292673 1.170231 16 1 0 0.223436 2.687198 -0.575625 17 6 0 0.806182 -0.721479 1.269341 18 1 0 1.001619 -0.121767 2.175335 19 1 0 0.922793 -1.778021 1.563645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396233 0.000000 3 C 2.422719 1.402380 0.000000 4 C 2.799378 2.433013 1.410032 0.000000 5 C 2.422429 2.803722 2.431884 1.400175 0.000000 6 C 1.399547 2.424832 2.801840 2.422965 1.396686 7 H 1.089337 2.156150 3.409424 3.888618 3.408269 8 H 2.157170 1.088213 2.163314 3.420668 3.891864 9 C 4.297443 3.799861 2.511435 1.498834 2.520691 10 H 3.408400 3.892896 3.420673 2.162360 1.089216 11 H 2.159948 3.409653 3.890235 3.409001 2.157197 12 O 5.018483 4.264703 2.929192 2.455003 3.624361 13 S 4.849769 3.792138 2.666727 3.009861 4.277844 14 O 4.594426 3.711478 2.991197 3.390472 4.352127 15 H 4.836500 4.246787 2.941726 2.167737 3.180793 16 H 4.839349 4.598619 3.437649 2.185036 2.673258 17 C 3.795050 2.522285 1.484770 2.486157 3.776106 18 H 4.455188 3.246403 2.159754 2.866837 4.189912 19 H 4.050065 2.661204 2.168763 3.428534 4.593360 6 7 8 9 10 6 C 0.000000 7 H 2.159709 0.000000 8 H 3.410220 2.482218 0.000000 9 C 3.801014 5.386423 4.672358 0.000000 10 H 2.156679 4.305687 4.980997 2.734879 0.000000 11 H 1.088404 2.485968 4.306802 4.675520 2.482217 12 O 4.763993 6.070191 4.937925 1.437528 3.928258 13 S 5.051327 5.774689 4.132735 2.739505 4.906109 14 O 4.872363 5.386010 3.993886 3.523266 5.016275 15 H 4.409404 5.910465 5.039247 1.109213 3.366462 16 H 4.055881 5.906798 5.552047 1.109110 2.442592 17 C 4.284855 4.674584 2.747924 2.850174 4.646834 18 H 4.832781 5.353119 3.478595 2.904118 4.956993 19 H 4.839093 4.739629 2.427307 3.944980 5.550399 11 12 13 14 15 11 H 0.000000 12 O 5.693944 0.000000 13 S 6.073997 1.677745 0.000000 14 O 5.805185 2.622819 1.457950 0.000000 15 H 5.281537 2.042402 3.246567 4.311956 0.000000 16 H 4.743773 2.005211 3.535559 4.115933 1.808896 17 C 5.373025 2.662219 1.843288 2.650154 3.032831 18 H 5.904331 2.860458 2.440725 3.577265 2.665821 19 H 5.908640 3.647927 2.448639 2.945899 4.113022 16 17 18 19 16 H 0.000000 17 C 3.919512 0.000000 18 H 4.007947 1.103937 0.000000 19 H 5.000376 1.102948 1.767359 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): 1.9101761 0.8169662 0.6797177 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 345.4559448401 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.762572688241E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-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 -0.000494850 0.000174173 0.000607440 2 6 -0.000338163 0.000066354 0.000233018 3 6 -0.000105284 -0.000203018 -0.000300062 4 6 0.000051763 -0.000252525 -0.000488570 5 6 -0.000090010 -0.000214042 -0.000291080 6 6 -0.000308287 0.000083783 0.000304987 7 1 -0.000038948 0.000053139 0.000097870 8 1 -0.000035270 0.000016478 0.000035973 9 6 0.000014058 -0.000094250 -0.000614174 10 1 0.000001006 -0.000031535 -0.000041912 11 1 -0.000026734 0.000017878 0.000049244 12 8 0.000352480 0.000135809 0.001018149 13 16 0.000551982 -0.000015821 0.000384119 14 8 0.000626904 0.000807900 -0.000378055 15 1 -0.000065274 0.000016329 -0.000161606 16 1 0.000044728 -0.000113851 -0.000062263 17 6 -0.000104625 -0.000358620 -0.000321312 18 1 -0.000021952 -0.000058300 -0.000017287 19 1 -0.000013524 -0.000029884 -0.000054478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018149 RMS 0.000299960 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034029441 at pt 95 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.29251 # 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 -2.742170 -1.103930 -0.033929 2 6 0 -1.531893 -1.402005 0.595094 3 6 0 -0.523791 -0.429803 0.670287 4 6 0 -0.734667 0.843159 0.102086 5 6 0 -1.955727 1.135327 -0.518228 6 6 0 -2.957516 0.164480 -0.584806 7 1 0 -3.519477 -1.864100 -0.101409 8 1 0 -1.365911 -2.392650 1.013792 9 6 0 0.364049 1.862036 0.142719 10 1 0 -2.121791 2.116396 -0.961386 11 1 0 -3.902335 0.391120 -1.075285 12 8 0 1.657680 1.330752 -0.188865 13 16 0 2.051351 -0.290669 -0.020597 14 8 0 1.724880 -1.088110 -1.196689 15 1 0 0.470154 2.304569 1.154502 16 1 0 0.226885 2.674704 -0.599681 17 6 0 0.804286 -0.728261 1.263393 18 1 0 0.997208 -0.133528 2.173442 19 1 0 0.919631 -1.786527 1.552280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396169 0.000000 3 C 2.423133 1.402534 0.000000 4 C 2.799951 2.432979 1.409877 0.000000 5 C 2.422254 2.803065 2.431592 1.400407 0.000000 6 C 1.399537 2.424549 2.802044 2.423527 1.396624 7 H 1.089319 2.156185 3.409818 3.889194 3.408169 8 H 2.156990 1.088226 2.163315 3.420546 3.891220 9 C 4.298460 3.801737 2.513784 1.498979 2.519189 10 H 3.408159 3.892269 3.420393 2.162457 1.089249 11 H 2.159996 3.409466 3.890437 3.409496 2.157184 12 O 5.030941 4.272695 2.931980 2.458805 3.633645 13 S 4.862038 3.801813 2.669838 3.010400 4.282263 14 O 4.615929 3.730361 2.995913 3.386146 4.353258 15 H 4.832108 4.249685 2.949438 2.166770 3.170181 16 H 4.838743 4.597862 3.437192 2.184402 2.672098 17 C 3.794934 2.521565 1.484803 2.487241 3.776877 18 H 4.449395 3.239841 2.158864 2.871206 4.192243 19 H 4.048553 2.659706 2.168428 3.428558 4.592594 6 7 8 9 10 6 C 0.000000 7 H 2.159771 0.000000 8 H 3.409932 2.482113 0.000000 9 C 3.800498 5.387528 4.674814 0.000000 10 H 2.156438 4.305512 4.980380 2.731877 0.000000 11 H 1.088402 2.486168 4.306630 4.674309 2.481912 12 O 4.776713 6.084215 4.944917 1.437251 3.936804 13 S 5.061051 5.789329 4.143183 2.740036 4.908580 14 O 4.885511 5.413417 4.017592 3.514148 5.012096 15 H 4.399329 5.905275 5.045276 1.109414 3.351205 16 H 4.054855 5.906288 5.551429 1.109234 2.441069 17 C 4.285322 4.674156 2.746315 2.856459 4.647972 18 H 4.830795 5.345116 3.468826 2.916676 4.961599 19 H 4.837958 4.737761 2.425089 3.950638 5.549917 11 12 13 14 15 11 H 0.000000 12 O 5.708101 0.000000 13 S 6.084701 1.676991 0.000000 14 O 5.819658 2.621282 1.457974 0.000000 15 H 5.268007 2.040385 3.258267 4.314245 0.000000 16 H 4.742511 2.005530 3.529511 4.093797 1.809236 17 C 5.373519 2.660238 1.842631 2.651224 3.053123 18 H 5.902119 2.856717 2.439204 3.577502 2.694502 19 H 5.907419 3.646056 2.447922 2.948397 4.134891 16 17 18 19 16 H 0.000000 17 C 3.922321 0.000000 18 H 4.021165 1.104136 0.000000 19 H 5.001341 1.103035 1.767560 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): 1.9161418 0.8138411 0.6775825 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 345.3525895509 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.764168519120E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-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 -0.000428363 0.000161475 0.000533152 2 6 -0.000297272 0.000067540 0.000213259 3 6 -0.000097778 -0.000181363 -0.000256018 4 6 0.000043994 -0.000221106 -0.000417578 5 6 -0.000082237 -0.000189665 -0.000250685 6 6 -0.000260233 0.000078405 0.000263071 7 1 -0.000030917 0.000049945 0.000085433 8 1 -0.000030924 0.000016417 0.000032432 9 6 0.000024036 -0.000082620 -0.000551055 10 1 0.000000620 -0.000028659 -0.000036027 11 1 -0.000021843 0.000016173 0.000041865 12 8 0.000261359 0.000121828 0.000904734 13 16 0.000476646 -0.000010734 0.000325896 14 8 0.000574319 0.000713596 -0.000323148 15 1 -0.000055342 0.000009154 -0.000158602 16 1 0.000044621 -0.000111749 -0.000047659 17 6 -0.000090118 -0.000327841 -0.000290618 18 1 -0.000018771 -0.000055380 -0.000017109 19 1 -0.000011798 -0.000025417 -0.000051342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904734 RMS 0.000264035 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039490094 at pt 72 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.55827 # 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 -2.751134 -1.100590 -0.022888 2 6 0 -1.538225 -1.401071 0.599730 3 6 0 -0.525217 -0.433025 0.665083 4 6 0 -0.733919 0.838523 0.093336 5 6 0 -1.956776 1.132116 -0.523303 6 6 0 -2.963485 0.165817 -0.579495 7 1 0 -3.532712 -1.857123 -0.080931 8 1 0 -1.374300 -2.390419 1.022323 9 6 0 0.362816 1.859854 0.131015 10 1 0 -2.120903 2.111630 -0.970683 11 1 0 -3.909969 0.394484 -1.065799 12 8 0 1.663633 1.331711 -0.175304 13 16 0 2.055160 -0.290551 -0.017773 14 8 0 1.733824 -1.077423 -1.202399 15 1 0 0.455380 2.316840 1.137911 16 1 0 0.230590 2.661598 -0.624234 17 6 0 0.802435 -0.735266 1.257311 18 1 0 0.992997 -0.145890 2.171571 19 1 0 0.916496 -1.795343 1.540361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396098 0.000000 3 C 2.423562 1.402700 0.000000 4 C 2.800504 2.432925 1.409711 0.000000 5 C 2.422065 2.802396 2.431315 1.400650 0.000000 6 C 1.399533 2.424268 2.802274 2.424086 1.396550 7 H 1.089301 2.156215 3.410223 3.889745 3.408052 8 H 2.156802 1.088240 2.163320 3.420405 3.890565 9 C 4.299372 3.803588 2.516173 1.499122 2.517587 10 H 3.407912 3.891629 3.420119 2.162559 1.089281 11 H 2.160049 3.409278 3.890665 3.409993 2.157166 12 O 5.042766 4.280265 2.934555 2.462450 3.642569 13 S 4.874080 3.811428 2.673002 3.010999 4.286628 14 O 4.637524 3.749495 3.001000 3.382238 4.354740 15 H 4.827838 4.252877 2.957515 2.165870 3.159383 16 H 4.838011 4.596963 3.436608 2.183755 2.670968 17 C 3.794762 2.520793 1.484838 2.488380 3.777691 18 H 4.443604 3.233148 2.157991 2.875825 4.194855 19 H 4.046966 2.658175 2.168077 3.428557 4.591778 6 7 8 9 10 6 C 0.000000 7 H 2.159832 0.000000 8 H 3.409644 2.481999 0.000000 9 C 3.799850 5.388505 4.677267 0.000000 10 H 2.156191 4.305330 4.979753 2.728734 0.000000 11 H 1.088399 2.486368 4.306456 4.672940 2.481611 12 O 4.788831 6.097506 4.951525 1.436973 3.945075 13 S 5.070562 5.803659 4.153606 2.740512 4.911009 14 O 4.898812 5.440774 4.041506 3.505032 5.008260 15 H 4.389193 5.900206 5.051671 1.109614 3.335493 16 H 4.053768 5.905630 5.550649 1.109360 2.439674 17 C 4.285786 4.673645 2.744618 2.862945 4.649159 18 H 4.829003 5.337052 3.458725 2.929847 4.966541 19 H 4.836754 4.735806 2.422855 3.956423 5.549376 11 12 13 14 15 11 H 0.000000 12 O 5.721575 0.000000 13 S 6.095113 1.676258 0.000000 14 O 5.834172 2.619881 1.458000 0.000000 15 H 5.254338 2.038355 3.270075 4.316537 0.000000 16 H 4.741204 2.005929 3.523071 4.071150 1.809570 17 C 5.374005 2.658279 1.841992 2.652306 3.074095 18 H 5.900139 2.853223 2.437693 3.577744 2.724431 19 H 5.906114 3.644199 2.447190 2.950621 4.157481 16 17 18 19 16 H 0.000000 17 C 3.925036 0.000000 18 H 4.034821 1.104332 0.000000 19 H 5.002026 1.103127 1.767760 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): 1.9220277 0.8107749 0.6754818 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 345.2501935337 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.765571533592E-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-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 -0.000366015 0.000146770 0.000462472 2 6 -0.000256603 0.000066272 0.000189733 3 6 -0.000089141 -0.000160673 -0.000217535 4 6 0.000037565 -0.000190849 -0.000354360 5 6 -0.000075923 -0.000166363 -0.000211702 6 6 -0.000218149 0.000072958 0.000227429 7 1 -0.000023622 0.000046306 0.000073674 8 1 -0.000026493 0.000015901 0.000028449 9 6 0.000034800 -0.000070607 -0.000494108 10 1 0.000000038 -0.000025719 -0.000030334 11 1 -0.000017600 0.000014572 0.000035791 12 8 0.000182449 0.000110420 0.000800407 13 16 0.000407505 -0.000009027 0.000275696 14 8 0.000515559 0.000626998 -0.000271298 15 1 -0.000046025 0.000001888 -0.000157021 16 1 0.000044862 -0.000110747 -0.000033236 17 6 -0.000076912 -0.000295410 -0.000259351 18 1 -0.000016068 -0.000051940 -0.000017024 19 1 -0.000010228 -0.000020749 -0.000047680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800407 RMS 0.000230792 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 = 0.000000057 at pt 43 Maximum DWI gradient std dev = 0.046662666 at pt 95 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 9.82404 # 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 -2.759884 -1.097165 -0.011974 2 6 0 -1.544483 -1.400050 0.604408 3 6 0 -0.526644 -0.436214 0.660018 4 6 0 -0.733226 0.833926 0.084813 5 6 0 -1.957862 1.128982 -0.528165 6 6 0 -2.969310 0.167231 -0.574237 7 1 0 -3.545576 -1.850052 -0.060791 8 1 0 -1.382594 -2.388085 1.030880 9 6 0 0.361623 1.857613 0.118964 10 1 0 -2.120103 2.106960 -0.979650 11 1 0 -3.917362 0.397906 -1.056517 12 8 0 1.669177 1.332573 -0.161630 13 16 0 2.058900 -0.290413 -0.014982 14 8 0 1.742919 -1.066755 -1.208004 15 1 0 0.440710 2.329612 1.120287 16 1 0 0.234609 2.647764 -0.649472 17 6 0 0.800631 -0.742455 1.251128 18 1 0 0.988959 -0.158770 2.169727 19 1 0 0.913385 -1.804406 1.527979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396019 0.000000 3 C 2.424003 1.402878 0.000000 4 C 2.801040 2.432852 1.409537 0.000000 5 C 2.421863 2.801715 2.431049 1.400904 0.000000 6 C 1.399534 2.423986 2.802525 2.424644 1.396464 7 H 1.089281 2.156239 3.410638 3.890277 3.407920 8 H 2.156606 1.088255 2.163328 3.420246 3.889899 9 C 4.300194 3.805426 2.518611 1.499265 2.515888 10 H 3.407658 3.890977 3.419848 2.162666 1.089313 11 H 2.160107 3.409087 3.890915 3.410494 2.157143 12 O 5.053970 4.287383 2.936894 2.465953 3.651194 13 S 4.885851 3.820903 2.676176 3.011655 4.290969 14 O 4.659039 3.768678 3.006327 3.378647 4.356515 15 H 4.823756 4.256466 2.966044 2.165043 3.148342 16 H 4.837136 4.595887 3.435868 2.183091 2.669896 17 C 3.794538 2.519968 1.484875 2.489576 3.778550 18 H 4.437818 3.226349 2.157139 2.880665 4.197699 19 H 4.045312 2.656614 2.167715 3.428535 4.590920 6 7 8 9 10 6 C 0.000000 7 H 2.159894 0.000000 8 H 3.409356 2.481878 0.000000 9 C 3.799083 5.389369 4.679726 0.000000 10 H 2.155936 4.305139 4.979115 2.725453 0.000000 11 H 1.088397 2.486566 4.306277 4.671426 2.481313 12 O 4.800399 6.110068 4.957690 1.436697 3.953161 13 S 5.079871 5.817622 4.163884 2.740931 4.913456 14 O 4.912176 5.467891 4.065384 3.495819 5.004753 15 H 4.378989 5.895339 5.058567 1.109813 3.319198 16 H 4.052628 5.904803 5.549658 1.109488 2.438474 17 C 4.286250 4.673053 2.742824 2.869647 4.650401 18 H 4.827370 5.328945 3.448345 2.943633 4.971758 19 H 4.835492 4.733773 2.420600 3.962341 5.548787 11 12 13 14 15 11 H 0.000000 12 O 5.734444 0.000000 13 S 6.105267 1.675551 0.000000 14 O 5.848671 2.618609 1.458031 0.000000 15 H 5.240492 2.036303 3.282058 4.318796 0.000000 16 H 4.739874 2.006416 3.516177 4.047791 1.809901 17 C 5.374487 2.656313 1.841362 2.653377 3.095845 18 H 5.898349 2.849917 2.436196 3.577982 2.755711 19 H 5.904736 3.642340 2.446448 2.952601 4.180878 16 17 18 19 16 H 0.000000 17 C 3.927626 0.000000 18 H 4.048895 1.104526 0.000000 19 H 5.002384 1.103223 1.767957 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): 1.9278454 0.8077815 0.6734200 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 345.1495744071 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.766795702933E-01 A.U. after 14 cycles NFock= 13 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=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-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 -0.000308214 0.000130629 0.000396235 2 6 -0.000217368 0.000063080 0.000164203 3 6 -0.000079736 -0.000140959 -0.000183940 4 6 0.000032425 -0.000161879 -0.000298278 5 6 -0.000070554 -0.000144338 -0.000174899 6 6 -0.000181311 0.000067593 0.000196888 7 1 -0.000017139 0.000042307 0.000062707 8 1 -0.000022150 0.000014995 0.000024292 9 6 0.000046318 -0.000058274 -0.000442641 10 1 -0.000000636 -0.000022752 -0.000024965 11 1 -0.000013900 0.000013074 0.000030776 12 8 0.000113640 0.000101842 0.000705485 13 16 0.000344483 -0.000009654 0.000232090 14 8 0.000453380 0.000547698 -0.000223318 15 1 -0.000037245 -0.000005754 -0.000157172 16 1 0.000045527 -0.000111102 -0.000018564 17 6 -0.000064961 -0.000262331 -0.000228255 18 1 -0.000013764 -0.000048115 -0.000016988 19 1 -0.000008795 -0.000016060 -0.000043654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705485 RMS 0.000200327 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056231638 at pt 95 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 10.08980 # 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 -2.768379 -1.093695 -0.001242 2 6 0 -1.550604 -1.398970 0.609049 3 6 0 -0.528049 -0.439355 0.655070 4 6 0 -0.732580 0.829387 0.076509 5 6 0 -1.959010 1.125947 -0.532752 6 6 0 -2.975004 0.168720 -0.568982 7 1 0 -3.557998 -1.842963 -0.041094 8 1 0 -1.390689 -2.385696 1.039321 9 6 0 0.360495 1.855314 0.106464 10 1 0 -2.119455 2.102431 -0.988174 11 1 0 -3.924559 0.401393 -1.047326 12 8 0 1.674346 1.333336 -0.147790 13 16 0 2.062561 -0.290275 -0.012206 14 8 0 1.752045 -1.056094 -1.213482 15 1 0 0.426135 2.343023 1.101430 16 1 0 0.239009 2.633061 -0.675591 17 6 0 0.798879 -0.749782 1.244880 18 1 0 0.985076 -0.172076 2.167912 19 1 0 0.910295 -1.813649 1.515231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395931 0.000000 3 C 2.424455 1.403067 0.000000 4 C 2.801565 2.432764 1.409352 0.000000 5 C 2.421650 2.801020 2.430791 1.401170 0.000000 6 C 1.399541 2.423701 2.802793 2.425202 1.396367 7 H 1.089261 2.156258 3.411063 3.890793 3.407773 8 H 2.156401 1.088271 2.163340 3.420069 3.889221 9 C 4.300943 3.807264 2.521108 1.499412 2.514096 10 H 3.407398 3.890312 3.419577 2.162779 1.089345 11 H 2.160169 3.408892 3.891181 3.410999 2.157115 12 O 5.064558 4.294019 2.938972 2.469325 3.659574 13 S 4.897303 3.830159 2.679317 3.012362 4.295310 14 O 4.680296 3.787700 3.011757 3.375274 4.358512 15 H 4.819941 4.260569 2.975119 2.164296 3.136996 16 H 4.836097 4.594593 3.434935 2.182402 2.668911 17 C 3.794261 2.519086 1.484916 2.490830 3.779456 18 H 4.432046 3.219472 2.156311 2.885696 4.200726 19 H 4.043595 2.655023 2.167347 3.428499 4.590030 6 7 8 9 10 6 C 0.000000 7 H 2.159957 0.000000 8 H 3.409066 2.481751 0.000000 9 C 3.798208 5.390141 4.682204 0.000000 10 H 2.155673 4.304939 4.978466 2.722031 0.000000 11 H 1.088395 2.486765 4.306095 4.669776 2.481014 12 O 4.811464 6.121901 4.963352 1.436423 3.961146 13 S 5.088982 5.831154 4.173899 2.741288 4.915975 14 O 4.925499 5.494562 4.088978 3.486397 5.001555 15 H 4.368709 5.890768 5.066112 1.110012 3.302175 16 H 4.051447 5.903782 5.548402 1.109621 2.437546 17 C 4.286716 4.672381 2.740926 2.876578 4.651702 18 H 4.825864 5.320817 3.437745 2.958037 4.977186 19 H 4.834178 4.731665 2.418316 3.968400 5.548163 11 12 13 14 15 11 H 0.000000 12 O 5.746774 0.000000 13 S 6.115184 1.674875 0.000000 14 O 5.863080 2.617462 1.458068 0.000000 15 H 5.226434 2.034220 3.294288 4.320978 0.000000 16 H 4.738547 2.007000 3.508748 4.023489 1.810232 17 C 5.374967 2.654309 1.840735 2.654411 3.118487 18 H 5.896706 2.846723 2.434719 3.578206 2.788462 19 H 5.903298 3.640457 2.445700 2.954372 4.205184 16 17 18 19 16 H 0.000000 17 C 3.930050 0.000000 18 H 4.063363 1.104718 0.000000 19 H 5.002356 1.103321 1.768149 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): 1.9336024 0.8048763 0.6714035 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 345.0516189981 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.767855655057E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-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 -0.000255541 0.000113833 0.000335219 2 6 -0.000180584 0.000058524 0.000138388 3 6 -0.000069999 -0.000122469 -0.000154627 4 6 0.000028479 -0.000134286 -0.000248901 5 6 -0.000065482 -0.000123802 -0.000141012 6 6 -0.000149197 0.000062277 0.000170449 7 1 -0.000011548 0.000038053 0.000052658 8 1 -0.000018056 0.000013786 0.000020206 9 6 0.000058546 -0.000045774 -0.000395972 10 1 -0.000001302 -0.000019807 -0.000020048 11 1 -0.000010660 0.000011672 0.000026600 12 8 0.000053025 0.000096221 0.000619808 13 16 0.000287608 -0.000011703 0.000194064 14 8 0.000390483 0.000475822 -0.000179891 15 1 -0.000028900 -0.000014104 -0.000159297 16 1 0.000046654 -0.000113018 -0.000003192 17 6 -0.000054245 -0.000229636 -0.000198068 18 1 -0.000011800 -0.000044059 -0.000016953 19 1 -0.000007482 -0.000011531 -0.000039432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619808 RMS 0.000172842 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069204367 at pt 95 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.35557 # 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 -2.776570 -1.090222 0.009251 2 6 0 -1.556527 -1.397859 0.613577 3 6 0 -0.529407 -0.442433 0.650230 4 6 0 -0.731971 0.824924 0.068420 5 6 0 -1.960238 1.123038 -0.537008 6 6 0 -2.980571 0.170281 -0.563689 7 1 0 -3.569906 -1.835934 -0.021954 8 1 0 -1.398487 -2.383300 1.047514 9 6 0 0.359462 1.852954 0.093417 10 1 0 -2.119010 2.098089 -0.996146 11 1 0 -3.931589 0.404947 -1.038134 12 8 0 1.679165 1.333998 -0.133729 13 16 0 2.066133 -0.290154 -0.009432 14 8 0 1.761075 -1.045425 -1.218816 15 1 0 0.411654 2.357205 1.081128 16 1 0 0.243868 2.617331 -0.702780 17 6 0 0.797183 -0.757205 1.238608 18 1 0 0.981334 -0.185710 2.166134 19 1 0 0.907229 -1.823005 1.502226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395835 0.000000 3 C 2.424917 1.403266 0.000000 4 C 2.802083 2.432663 1.409159 0.000000 5 C 2.421428 2.800312 2.430537 1.401448 0.000000 6 C 1.399551 2.423411 2.803074 2.425763 1.396258 7 H 1.089240 2.156271 3.411496 3.891299 3.407613 8 H 2.156190 1.088289 2.163354 3.419879 3.888532 9 C 4.301635 3.809116 2.523674 1.499566 2.512215 10 H 3.407130 3.889633 3.419305 2.162898 1.089376 11 H 2.160235 3.408691 3.891460 3.411509 2.157082 12 O 5.074530 4.300140 2.940763 2.472569 3.667750 13 S 4.908384 3.839117 2.682382 3.013112 4.299665 14 O 4.701103 3.806357 3.017157 3.372011 4.360649 15 H 4.816476 4.265307 2.984836 2.163641 3.125285 16 H 4.834872 4.593035 3.433766 2.181682 2.668048 17 C 3.793933 2.518145 1.484962 2.492144 3.780410 18 H 4.426299 3.212550 2.155507 2.890882 4.203885 19 H 4.041821 2.653401 2.166979 3.428455 4.589119 6 7 8 9 10 6 C 0.000000 7 H 2.160021 0.000000 8 H 3.408774 2.481619 0.000000 9 C 3.797236 5.390838 4.684713 0.000000 10 H 2.155401 4.304729 4.977806 2.718467 0.000000 11 H 1.088393 2.486963 4.305909 4.668002 2.480713 12 O 4.822058 6.133001 4.968458 1.436150 3.969097 13 S 5.097885 5.844188 4.183538 2.741573 4.918611 14 O 4.938658 5.520574 4.112055 3.476647 4.998632 15 H 4.358355 5.886597 5.074458 1.110210 3.284276 16 H 4.050236 5.902539 5.546817 1.109758 2.436980 17 C 4.287183 4.671632 2.738918 2.883747 4.653065 18 H 4.824454 5.312697 3.426990 2.973051 4.982759 19 H 4.832824 4.729485 2.415992 3.974603 5.547519 11 12 13 14 15 11 H 0.000000 12 O 5.758614 0.000000 13 S 6.124872 1.674235 0.000000 14 O 5.877299 2.616443 1.458116 0.000000 15 H 5.212134 2.032096 3.306831 4.323028 0.000000 16 H 4.737251 2.007695 3.500693 3.997998 1.810566 17 C 5.375447 2.652231 1.840102 2.655389 3.142130 18 H 5.895169 2.843562 2.433266 3.578406 2.822798 19 H 5.901809 3.638530 2.444955 2.955969 4.230493 16 17 18 19 16 H 0.000000 17 C 3.932256 0.000000 18 H 4.078181 1.104908 0.000000 19 H 5.001868 1.103420 1.768333 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): 1.9393014 0.8020758 0.6694411 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 344.9573054531 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.768766966407E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-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 -0.000208536 0.000097153 0.000280244 2 6 -0.000147265 0.000053131 0.000113824 3 6 -0.000060329 -0.000105392 -0.000129145 4 6 0.000025717 -0.000108267 -0.000205880 5 6 -0.000060294 -0.000105055 -0.000110789 6 6 -0.000121394 0.000057104 0.000147308 7 1 -0.000006926 0.000033674 0.000043649 8 1 -0.000014357 0.000012378 0.000016401 9 6 0.000071315 -0.000033319 -0.000353460 10 1 -0.000001864 -0.000016953 -0.000015700 11 1 -0.000007820 0.000010359 0.000023080 12 8 -0.000000973 0.000093589 0.000542995 13 16 0.000237082 -0.000014339 0.000160956 14 8 0.000329482 0.000411682 -0.000141643 15 1 -0.000020889 -0.000023473 -0.000163539 16 1 0.000048239 -0.000116617 0.000013288 17 6 -0.000044775 -0.000198384 -0.000169527 18 1 -0.000010126 -0.000039937 -0.000016878 19 1 -0.000006287 -0.000007333 -0.000035185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542995 RMS 0.000148627 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086822823 at pt 95 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.62132 # 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 -2.784412 -1.086790 0.019448 2 6 0 -1.562199 -1.396742 0.617933 3 6 0 -0.530698 -0.445435 0.645493 4 6 0 -0.731389 0.820554 0.060552 5 6 0 -1.961555 1.120275 -0.540883 6 6 0 -2.986006 0.171907 -0.558331 7 1 0 -3.581233 -1.829047 -0.003480 8 1 0 -1.405905 -2.380943 1.055352 9 6 0 0.358556 1.850523 0.079740 10 1 0 -2.118803 2.093976 -1.003471 11 1 0 -3.938463 0.408565 -1.028879 12 8 0 1.683650 1.334560 -0.119400 13 16 0 2.069604 -0.290066 -0.006653 14 8 0 1.769877 -1.034731 -1.223993 15 1 0 0.397287 2.372260 1.059176 16 1 0 0.249268 2.600412 -0.731188 17 6 0 0.795552 -0.764677 1.232357 18 1 0 0.977725 -0.199571 2.164400 19 1 0 0.904192 -1.832406 1.489074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395729 0.000000 3 C 2.425386 1.403474 0.000000 4 C 2.802598 2.432554 1.408957 0.000000 5 C 2.421199 2.799593 2.430286 1.401737 0.000000 6 C 1.399567 2.423115 2.803362 2.426325 1.396139 7 H 1.089217 2.156279 3.411936 3.891798 3.407442 8 H 2.155971 1.088308 2.163369 3.419676 3.887833 9 C 4.302289 3.810995 2.526316 1.499728 2.510249 10 H 3.406857 3.888943 3.419030 2.163023 1.089407 11 H 2.160303 3.408483 3.891747 3.412025 2.157043 12 O 5.083876 4.305718 2.942241 2.475682 3.675744 13 S 4.919037 3.847705 2.685332 3.013894 4.304034 14 O 4.721272 3.824457 3.022399 3.368750 4.362829 15 H 4.813448 4.270792 2.995279 2.163089 3.113165 16 H 4.833439 4.591163 3.432314 2.180926 2.667351 17 C 3.793554 2.517144 1.485013 2.493518 3.781411 18 H 4.420595 3.205619 2.154732 2.896188 4.207128 19 H 4.039994 2.651750 2.166617 3.428410 4.588198 6 7 8 9 10 6 C 0.000000 7 H 2.160087 0.000000 8 H 3.408480 2.481484 0.000000 9 C 3.796180 5.391484 4.687265 0.000000 10 H 2.155119 4.304509 4.977136 2.714760 0.000000 11 H 1.088392 2.487160 4.305719 4.666118 2.480407 12 O 4.832195 6.143357 4.972963 1.435880 3.977053 13 S 5.106560 5.856657 4.192706 2.741765 4.921388 14 O 4.951516 5.545716 4.134404 3.466445 4.995926 15 H 4.347937 5.882928 5.083745 1.110407 3.265374 16 H 4.049014 5.901051 5.544837 1.109902 2.436878 17 C 4.287649 4.670805 2.736798 2.891153 4.654491 18 H 4.823114 5.304620 3.416148 2.988656 4.988412 19 H 4.831437 4.727236 2.413620 3.980943 5.546869 11 12 13 14 15 11 H 0.000000 12 O 5.769990 0.000000 13 S 6.134322 1.673643 0.000000 14 O 5.891207 2.615550 1.458176 0.000000 15 H 5.197577 2.029925 3.319731 4.324865 0.000000 16 H 4.736022 2.008512 3.491910 3.971067 1.810902 17 C 5.375926 2.650049 1.839459 2.656293 3.166857 18 H 5.893706 2.840357 2.431843 3.578576 2.858802 19 H 5.900284 3.636539 2.444217 2.957436 4.256875 16 17 18 19 16 H 0.000000 17 C 3.934178 0.000000 18 H 4.093286 1.105096 0.000000 19 H 5.000836 1.103518 1.768509 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): 1.9449405 0.7993973 0.6675440 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 344.8676826408 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000248 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.769546291051E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-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 -0.000167744 0.000081387 0.000232049 2 6 -0.000118215 0.000047421 0.000091758 3 6 -0.000051086 -0.000089950 -0.000107178 4 6 0.000024070 -0.000084094 -0.000169009 5 6 -0.000054714 -0.000088349 -0.000084823 6 6 -0.000097634 0.000052098 0.000126901 7 1 -0.000003309 0.000029337 0.000035791 8 1 -0.000011166 0.000010880 0.000013051 9 6 0.000084368 -0.000021117 -0.000314725 10 1 -0.000002258 -0.000014282 -0.000012000 11 1 -0.000005364 0.000009137 0.000020075 12 8 -0.000049585 0.000093899 0.000474648 13 16 0.000193239 -0.000016919 0.000132433 14 8 0.000272821 0.000355602 -0.000109075 15 1 -0.000013125 -0.000034108 -0.000169838 16 1 0.000050211 -0.000121839 0.000031141 17 6 -0.000036594 -0.000169571 -0.000143374 18 1 -0.000008706 -0.000035912 -0.000016727 19 1 -0.000005209 -0.000003621 -0.000031099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474648 RMS 0.000128034 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110417217 at pt 142 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.88708 # 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 -2.791868 -1.083436 0.029298 2 6 0 -1.567579 -1.395642 0.622076 3 6 0 -0.531905 -0.448347 0.640869 4 6 0 -0.730824 0.816294 0.052917 5 6 0 -1.962956 1.117679 -0.544344 6 6 0 -2.991291 0.173591 -0.552902 7 1 0 -3.591924 -1.822371 0.014233 8 1 0 -1.412887 -2.378660 1.062764 9 6 0 0.357815 1.848002 0.065380 10 1 0 -2.118845 2.090127 -1.010085 11 1 0 -3.945174 0.412237 -1.019537 12 8 0 1.687806 1.335025 -0.104773 13 16 0 2.072959 -0.290024 -0.003864 14 8 0 1.778329 -1.023991 -1.229009 15 1 0 0.383079 2.388236 1.035404 16 1 0 0.255287 2.582154 -0.760888 17 6 0 0.793993 -0.772156 1.226171 18 1 0 0.974249 -0.213563 2.162722 19 1 0 0.901195 -1.841790 1.475884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395615 0.000000 3 C 2.425859 1.403689 0.000000 4 C 2.803111 2.432439 1.408748 0.000000 5 C 2.420964 2.798864 2.430035 1.402035 0.000000 6 C 1.399587 2.422813 2.803654 2.426890 1.396011 7 H 1.089193 2.156281 3.412380 3.892293 3.407262 8 H 2.155746 1.088328 2.163385 3.419463 3.887126 9 C 4.302921 3.812909 2.529032 1.499904 2.508209 10 H 3.406579 3.888243 3.418754 2.163152 1.089437 11 H 2.160372 3.408267 3.892038 3.412545 2.156999 12 O 5.092583 4.310729 2.943384 2.478653 3.683548 13 S 4.929213 3.855866 2.688133 3.014691 4.308405 14 O 4.740630 3.841841 3.027374 3.365388 4.364944 15 H 4.810929 4.277106 3.006502 2.162652 3.100613 16 H 4.831780 4.588931 3.430529 2.180128 2.666867 17 C 3.793125 2.516085 1.485071 2.494948 3.782455 18 H 4.414954 3.198717 2.153987 2.901579 4.210414 19 H 4.038122 2.650072 2.166267 3.428372 4.587280 6 7 8 9 10 6 C 0.000000 7 H 2.160154 0.000000 8 H 3.408184 2.481346 0.000000 9 C 3.795054 5.392095 4.689865 0.000000 10 H 2.154830 4.304281 4.976458 2.710921 0.000000 11 H 1.088390 2.487356 4.305526 4.664138 2.480098 12 O 4.841870 6.152956 4.976836 1.435609 3.985017 13 S 5.114979 5.868502 4.201335 2.741836 4.924309 14 O 4.963931 5.569801 4.155865 3.455669 4.993358 15 H 4.337481 5.879851 5.094069 1.110602 3.245383 16 H 4.047802 5.899295 5.542399 1.110050 2.437353 17 C 4.288113 4.669905 2.734571 2.898778 4.655978 18 H 4.821827 5.296623 3.405286 3.004810 4.994089 19 H 4.830030 4.724926 2.411198 3.987399 5.546229 11 12 13 14 15 11 H 0.000000 12 O 5.780899 0.000000 13 S 6.143508 1.673113 0.000000 14 O 5.904670 2.614777 1.458251 0.000000 15 H 5.182772 2.027701 3.332994 4.326383 0.000000 16 H 4.734904 2.009460 3.482302 3.942472 1.811242 17 C 5.376402 2.647739 1.838801 2.657113 3.192698 18 H 5.892294 2.837044 2.430453 3.578712 2.896496 19 H 5.898734 3.634472 2.443494 2.958818 4.284343 16 17 18 19 16 H 0.000000 17 C 3.935734 0.000000 18 H 4.108581 1.105282 0.000000 19 H 4.999163 1.103615 1.768674 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): 1.9505138 0.7968565 0.6657248 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 344.7837851892 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000420 -0.000205 -0.000435 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.770211265238E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-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 -0.000133529 0.000067253 0.000191177 2 6 -0.000093962 0.000041854 0.000073069 3 6 -0.000042596 -0.000076332 -0.000088546 4 6 0.000023456 -0.000062080 -0.000138149 5 6 -0.000048755 -0.000073894 -0.000063455 6 6 -0.000077752 0.000047356 0.000108966 7 1 -0.000000680 0.000025228 0.000029163 8 1 -0.000008550 0.000009412 0.000010264 9 6 0.000097239 -0.000009436 -0.000279677 10 1 -0.000002450 -0.000011881 -0.000008986 11 1 -0.000003300 0.000008014 0.000017491 12 8 -0.000093430 0.000096762 0.000414412 13 16 0.000156201 -0.000019054 0.000108089 14 8 0.000222734 0.000307979 -0.000082104 15 1 -0.000005571 -0.000046079 -0.000177864 16 1 0.000052417 -0.000128392 0.000050352 17 6 -0.000029708 -0.000144060 -0.000120338 18 1 -0.000007503 -0.000032146 -0.000016486 19 1 -0.000004263 -0.000000505 -0.000027375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414412 RMS 0.000111389 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 = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140921631 at pt 188 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 11.15282 # 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 -2.798912 -1.080186 0.038770 2 6 0 -1.572644 -1.394572 0.625994 3 6 0 -0.533015 -0.451161 0.636372 4 6 0 -0.730264 0.812155 0.045529 5 6 0 -1.964423 1.115258 -0.547378 6 6 0 -2.996406 0.175321 -0.547412 7 1 0 -3.601954 -1.815954 0.031121 8 1 0 -1.419409 -2.376472 1.069724 9 6 0 0.357276 1.845362 0.050327 10 1 0 -2.119118 2.086562 -1.015966 11 1 0 -3.951698 0.415948 -1.010126 12 8 0 1.691621 1.335399 -0.089849 13 16 0 2.076187 -0.290033 -0.001064 14 8 0 1.786338 -1.013183 -1.233868 15 1 0 0.369096 2.405099 1.009709 16 1 0 0.261989 2.562448 -0.791847 17 6 0 0.792514 -0.779608 1.220089 18 1 0 0.970910 -0.227606 2.161111 19 1 0 0.898250 -1.851108 1.462743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395494 0.000000 3 C 2.426333 1.403909 0.000000 4 C 2.803623 2.432321 1.408534 0.000000 5 C 2.420726 2.798131 2.429786 1.402340 0.000000 6 C 1.399611 2.422507 2.803947 2.427454 1.395876 7 H 1.089169 2.156278 3.412825 3.892784 3.407076 8 H 2.155517 1.088350 2.163403 3.419245 3.886417 9 C 4.303543 3.814860 2.531814 1.500094 2.506111 10 H 3.406300 3.887539 3.418476 2.163284 1.089466 11 H 2.160443 3.408045 3.892329 3.413066 2.156950 12 O 5.100635 4.315159 2.944180 2.481459 3.691132 13 S 4.938879 3.863571 2.690767 3.015487 4.312753 14 O 4.759056 3.858407 3.032007 3.361845 4.366892 15 H 4.808972 4.284285 3.018511 2.162339 3.087641 16 H 4.829888 4.586300 3.428363 2.179286 2.666652 17 C 3.792651 2.514976 1.485137 2.496428 3.783538 18 H 4.409397 3.191874 2.153276 2.907023 4.213713 19 H 4.036215 2.648375 2.165932 3.428341 4.586372 6 7 8 9 10 6 C 0.000000 7 H 2.160224 0.000000 8 H 3.407887 2.481205 0.000000 9 C 3.793878 5.392690 4.692511 0.000000 10 H 2.154534 4.304047 4.975778 2.706970 0.000000 11 H 1.088388 2.487549 4.305331 4.662086 2.479785 12 O 4.851055 6.161785 4.980070 1.435336 3.992953 13 S 5.123110 5.879690 4.209396 2.741753 4.927354 14 O 4.975781 5.592703 4.176351 3.444220 4.990841 15 H 4.327024 5.877428 5.105465 1.110792 3.224288 16 H 4.046635 5.897264 5.539447 1.110202 2.438517 17 C 4.288573 4.668940 2.732250 2.906585 4.657518 18 H 4.820585 5.288742 3.394462 3.021448 4.999746 19 H 4.828611 4.722564 2.408737 3.993927 5.545606 11 12 13 14 15 11 H 0.000000 12 O 5.791317 0.000000 13 S 6.152400 1.672663 0.000000 14 O 5.917562 2.614113 1.458343 0.000000 15 H 5.167758 2.025428 3.346574 4.327455 0.000000 16 H 4.733948 2.010547 3.471786 3.912053 1.811583 17 C 5.376873 2.645294 1.838128 2.657847 3.219612 18 H 5.890923 2.833589 2.429102 3.578818 2.935820 19 H 5.897170 3.632327 2.442790 2.960157 4.312834 16 17 18 19 16 H 0.000000 17 C 3.936836 0.000000 18 H 4.123945 1.105466 0.000000 19 H 4.996746 1.103709 1.768829 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): 1.9560144 0.7944648 0.6639952 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 344.7064904659 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.770780160409E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-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=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-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 -0.000106053 0.000055390 0.000157791 2 6 -0.000074572 0.000036826 0.000058195 3 6 -0.000035189 -0.000064849 -0.000073169 4 6 0.000023665 -0.000042443 -0.000113210 5 6 -0.000042600 -0.000061765 -0.000046653 6 6 -0.000061690 0.000042953 0.000093551 7 1 0.000001052 0.000021522 0.000023784 8 1 -0.000006517 0.000008080 0.000008066 9 6 0.000109270 0.000001339 -0.000248546 10 1 -0.000002450 -0.000009819 -0.000006645 11 1 -0.000001637 0.000007006 0.000015285 12 8 -0.000132500 0.000101537 0.000361991 13 16 0.000126136 -0.000020346 0.000087932 14 8 0.000180842 0.000268786 -0.000060675 15 1 0.000001742 -0.000059168 -0.000186974 16 1 0.000054615 -0.000135691 0.000070513 17 6 -0.000024124 -0.000122543 -0.000100922 18 1 -0.000006529 -0.000028801 -0.000016207 19 1 -0.000003460 0.000001987 -0.000024108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361991 RMS 0.000098852 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178102372 at pt 186 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.41857 # 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 -2.805546 -1.077048 0.047852 2 6 0 -1.577400 -1.393537 0.629695 3 6 0 -0.534029 -0.453877 0.632016 4 6 0 -0.729703 0.808141 0.038399 5 6 0 -1.965932 1.113017 -0.549999 6 6 0 -3.001330 0.177090 -0.541886 7 1 0 -3.611333 -1.809812 0.047172 8 1 0 -1.425486 -2.374386 1.076251 9 6 0 0.356968 1.842565 0.034619 10 1 0 -2.119586 2.083286 -1.021134 11 1 0 -3.958010 0.419686 -1.000686 12 8 0 1.695071 1.335690 -0.074662 13 16 0 2.079286 -0.290092 0.001743 14 8 0 1.793862 -1.002287 -1.238577 15 1 0 0.355427 2.422722 0.982079 16 1 0 0.269412 2.541237 -0.823914 17 6 0 0.791118 -0.787010 1.214132 18 1 0 0.967708 -0.241649 2.159571 19 1 0 0.895368 -1.860328 1.449702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395367 0.000000 3 C 2.426804 1.404132 0.000000 4 C 2.804131 2.432201 1.408318 0.000000 5 C 2.420488 2.797400 2.429540 1.402649 0.000000 6 C 1.399638 2.422199 2.804236 2.428013 1.395734 7 H 1.089144 2.156270 3.413268 3.893268 3.406888 8 H 2.155285 1.088373 2.163421 3.419024 3.885711 9 C 4.304162 3.816838 2.534641 1.500301 2.503974 10 H 3.406022 3.886836 3.418200 2.163418 1.089495 11 H 2.160514 3.407818 3.892617 3.413584 2.156896 12 O 5.108020 4.319012 2.944628 2.484074 3.698442 13 S 4.948032 3.870823 2.693230 3.016269 4.317051 14 O 4.776510 3.874135 3.036272 3.358080 4.368605 15 H 4.807590 4.292299 3.031254 2.162155 3.074296 16 H 4.827767 4.583245 3.425779 2.178403 2.666760 17 C 3.792139 2.513825 1.485211 2.497949 3.784651 18 H 4.403941 3.185112 2.152598 2.912496 4.217005 19 H 4.034287 2.646675 2.165616 3.428317 4.585480 6 7 8 9 10 6 C 0.000000 7 H 2.160294 0.000000 8 H 3.407592 2.481063 0.000000 9 C 3.792669 5.393276 4.695191 0.000000 10 H 2.154236 4.303811 4.975101 2.702939 0.000000 11 H 1.088387 2.487740 4.305134 4.659987 2.479472 12 O 4.859716 6.169842 4.982684 1.435055 4.000789 13 S 5.130932 5.890226 4.216904 2.741475 4.930489 14 O 4.987001 5.614390 4.195866 3.432036 4.988298 15 H 4.316614 5.875677 5.117887 1.110975 3.202150 16 H 4.045552 5.894964 5.535942 1.110355 2.440477 17 C 4.289027 4.667921 2.729855 2.914515 4.659099 18 H 4.819386 5.281002 3.383715 3.038481 5.005355 19 H 4.827189 4.720169 2.406260 4.000469 5.545004 11 12 13 14 15 11 H 0.000000 12 O 5.801198 0.000000 13 S 6.160973 1.672312 0.000000 14 O 5.929808 2.613541 1.458452 0.000000 15 H 5.152596 2.023113 3.360373 4.327944 0.000000 16 H 4.733215 2.011771 3.460314 3.879749 1.811920 17 C 5.377336 2.642722 1.837442 2.658500 3.247469 18 H 5.889591 2.829992 2.427792 3.578898 2.976617 19 H 5.895604 3.630117 2.442108 2.961482 4.342203 16 17 18 19 16 H 0.000000 17 C 3.937389 0.000000 18 H 4.139233 1.105648 0.000000 19 H 4.993488 1.103800 1.768974 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): 1.9614395 0.7922250 0.6623626 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 344.6363119301 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.771271312450E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-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 -0.000084929 0.000045965 0.000131794 2 6 -0.000059979 0.000032522 0.000046969 3 6 -0.000028986 -0.000055433 -0.000061009 4 6 0.000024548 -0.000025609 -0.000093872 5 6 -0.000036855 -0.000051959 -0.000034027 6 6 -0.000049249 0.000039251 0.000080805 7 1 0.000002046 0.000018365 0.000019605 8 1 -0.000005026 0.000006954 0.000006423 9 6 0.000119794 0.000010841 -0.000221919 10 1 -0.000002310 -0.000008131 -0.000004900 11 1 -0.000000390 0.000006148 0.000013459 12 8 -0.000166416 0.000107316 0.000317146 13 16 0.000102833 -0.000020826 0.000071926 14 8 0.000148048 0.000237845 -0.000044148 15 1 0.000008719 -0.000072864 -0.000196206 16 1 0.000056520 -0.000142911 0.000090773 17 6 -0.000019786 -0.000105360 -0.000085444 18 1 -0.000005768 -0.000025994 -0.000015942 19 1 -0.000002815 0.000003883 -0.000021434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317146 RMS 0.000090247 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 = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219903130 at pt 276 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 11.68432 # 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 -2.811798 -1.074014 0.056565 2 6 0 -1.581874 -1.392535 0.633206 3 6 0 -0.534957 -0.456506 0.627807 4 6 0 -0.729141 0.804246 0.031530 5 6 0 -1.967461 1.110953 -0.552235 6 6 0 -3.006061 0.178897 -0.536346 7 1 0 -3.620114 -1.803925 0.062428 8 1 0 -1.431170 -2.372396 1.082389 9 6 0 0.356910 1.839568 0.018335 10 1 0 -2.120201 2.080291 -1.025641 11 1 0 -3.964095 0.423448 -0.991261 12 8 0 1.698121 1.335911 -0.059287 13 16 0 2.082264 -0.290189 0.004558 14 8 0 1.800934 -0.991295 -1.243142 15 1 0 0.342164 2.440898 0.952589 16 1 0 0.277562 2.518529 -0.856845 17 6 0 0.789802 -0.794358 1.208300 18 1 0 0.964635 -0.255681 2.158099 19 1 0 0.892556 -1.869445 1.436764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395236 0.000000 3 C 2.427270 1.404356 0.000000 4 C 2.804629 2.432080 1.408101 0.000000 5 C 2.420253 2.796677 2.429299 1.402956 0.000000 6 C 1.399667 2.421892 2.804522 2.428561 1.395590 7 H 1.089119 2.156259 3.413706 3.893743 3.406698 8 H 2.155052 1.088396 2.163442 3.418802 3.885013 9 C 4.304780 3.818827 2.537486 1.500524 2.501825 10 H 3.405747 3.886141 3.417927 2.163550 1.089522 11 H 2.160583 3.407590 3.892902 3.414093 2.156839 12 O 5.114736 4.322306 2.944739 2.486467 3.705414 13 S 4.956706 3.877663 2.695542 3.017038 4.321283 14 O 4.793055 3.889095 3.040203 3.354107 4.370080 15 H 4.806760 4.301062 3.044630 2.162099 3.060656 16 H 4.825435 4.579757 3.422749 2.177482 2.667243 17 C 3.791599 2.512647 1.485295 2.499502 3.785788 18 H 4.398586 3.178434 2.151953 2.917982 4.220283 19 H 4.032357 2.644986 2.165318 3.428296 4.584603 6 7 8 9 10 6 C 0.000000 7 H 2.160365 0.000000 8 H 3.407299 2.480919 0.000000 9 C 3.791447 5.393858 4.697881 0.000000 10 H 2.153940 4.303577 4.974433 2.698873 0.000000 11 H 1.088385 2.487926 4.304937 4.657871 2.479164 12 O 4.867812 6.177136 4.984719 1.434762 4.008432 13 S 5.138451 5.900158 4.223923 2.740967 4.933680 14 O 4.997611 5.634949 4.214502 3.419110 4.985704 15 H 4.306296 5.874569 5.131214 1.111146 3.179099 16 H 4.044599 5.892415 5.531866 1.110506 2.443320 17 C 4.289474 4.666863 2.727411 2.922494 4.660709 18 H 4.818228 5.273407 3.373057 3.055812 5.010906 19 H 4.825773 4.717763 2.403798 4.006948 5.544417 11 12 13 14 15 11 H 0.000000 12 O 5.810495 0.000000 13 S 6.169229 1.672077 0.000000 14 O 5.941422 2.613038 1.458579 0.000000 15 H 5.137365 2.020769 3.374247 4.327723 0.000000 16 H 4.732767 2.013125 3.447877 3.845614 1.812249 17 C 5.377792 2.640050 1.836747 2.659086 3.276072 18 H 5.888299 2.826299 2.426525 3.578961 3.018653 19 H 5.894041 3.627866 2.441449 2.962802 4.372232 16 17 18 19 16 H 0.000000 17 C 3.937312 0.000000 18 H 4.154298 1.105829 0.000000 19 H 4.989306 1.103888 1.769111 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): 1.9667945 0.7901293 0.6608262 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 344.5732332810 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 -0.000062 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.771702439938E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-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=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-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 -0.000069624 0.000039078 0.000112488 2 6 -0.000049467 0.000029098 0.000038933 3 6 -0.000024094 -0.000048257 -0.000051871 4 6 0.000025662 -0.000011646 -0.000079836 5 6 -0.000031786 -0.000044216 -0.000024779 6 6 -0.000040252 0.000036289 0.000070990 7 1 0.000002499 0.000015830 0.000016515 8 1 -0.000003996 0.000006054 0.000005250 9 6 0.000128254 0.000018681 -0.000200515 10 1 -0.000002100 -0.000006802 -0.000003637 11 1 0.000000465 0.000005470 0.000012031 12 8 -0.000194647 0.000113096 0.000279674 13 16 0.000085760 -0.000020621 0.000060070 14 8 0.000124354 0.000214634 -0.000031758 15 1 0.000015217 -0.000086456 -0.000204551 16 1 0.000057873 -0.000149194 0.000110070 17 6 -0.000016570 -0.000092516 -0.000073883 18 1 -0.000005216 -0.000023815 -0.000015781 19 1 -0.000002333 0.000005294 -0.000019410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279674 RMS 0.000084983 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 = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262395239 at pt 272 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 11.95006 # 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 -2.817720 -1.071056 0.064947 2 6 0 -1.586111 -1.391562 0.636553 3 6 0 -0.535815 -0.459063 0.623731 4 6 0 -0.728586 0.800461 0.024912 5 6 0 -1.968997 1.109064 -0.554122 6 6 0 -3.010614 0.180756 -0.530797 7 1 0 -3.628384 -1.798247 0.076977 8 1 0 -1.436530 -2.370494 1.088188 9 6 0 0.357104 1.836327 0.001574 10 1 0 -2.120924 2.077569 -1.029550 11 1 0 -3.969965 0.427253 -0.981864 12 8 0 1.700734 1.336070 -0.043822 13 16 0 2.085141 -0.290306 0.007389 14 8 0 1.807656 -0.980212 -1.247562 15 1 0 0.329393 2.459372 0.921379 16 1 0 0.286409 2.494387 -0.890338 17 6 0 0.788556 -0.801660 1.202566 18 1 0 0.961669 -0.269727 2.156681 19 1 0 0.889815 -1.878471 1.423883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.427728 1.404578 0.000000 4 C 2.805113 2.431957 1.407887 0.000000 5 C 2.420021 2.795968 2.429067 1.403258 0.000000 6 C 1.399697 2.421590 2.804805 2.429094 1.395445 7 H 1.089095 2.156246 3.414137 3.894203 3.406510 8 H 2.154819 1.088419 2.163463 3.418580 3.884331 9 C 4.305392 3.820805 2.540315 1.500762 2.499691 10 H 3.405480 3.885460 3.417662 2.163678 1.089549 11 H 2.160651 3.407363 3.893183 3.414589 2.156781 12 O 5.120792 4.325071 2.944535 2.488614 3.711989 13 S 4.964971 3.884161 2.697735 3.017804 4.325456 14 O 4.808850 3.903428 3.043878 3.350002 4.371389 15 H 4.806425 4.310449 3.058503 2.162166 3.046806 16 H 4.822921 4.575842 3.419258 2.176530 2.668148 17 C 3.791039 2.511453 1.485390 2.501076 3.786940 18 H 4.393320 3.171827 2.151336 2.923475 4.223544 19 H 4.030439 2.643328 2.165037 3.428268 4.583741 6 7 8 9 10 6 C 0.000000 7 H 2.160436 0.000000 8 H 3.407012 2.480773 0.000000 9 C 3.790232 5.394435 4.700552 0.000000 10 H 2.153649 4.303347 4.973779 2.694817 0.000000 11 H 1.088383 2.488107 4.304741 4.655767 2.478865 12 O 4.875315 6.183691 4.986230 1.434454 4.015788 13 S 5.145703 5.909577 4.230541 2.740203 4.936908 14 O 5.007726 5.654566 4.232417 3.405486 4.983102 15 H 4.296109 5.874039 5.145280 1.111304 3.155305 16 H 4.043824 5.889653 5.527219 1.110652 2.447114 17 C 4.289916 4.665779 2.724945 2.930445 4.662336 18 H 4.817106 5.265940 3.362478 3.073345 5.016398 19 H 4.824369 4.715370 2.401387 4.013287 5.543838 11 12 13 14 15 11 H 0.000000 12 O 5.819166 0.000000 13 S 6.177202 1.671971 0.000000 14 O 5.952517 2.612582 1.458722 0.000000 15 H 5.122140 2.018415 3.388032 4.326697 0.000000 16 H 4.732667 2.014598 3.434511 3.809808 1.812566 17 C 5.378242 2.637317 1.836046 2.659619 3.305182 18 H 5.887042 2.822590 2.425298 3.579016 3.061654 19 H 5.892491 3.625607 2.440805 2.964105 4.402666 16 17 18 19 16 H 0.000000 17 C 3.936537 0.000000 18 H 4.169008 1.106009 0.000000 19 H 4.984136 1.103973 1.769241 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): 1.9720956 0.7881600 0.6593761 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 344.5166852926 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.772089991898E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-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=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-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 -0.000059159 0.000034416 0.000099045 2 6 -0.000042436 0.000026502 0.000033384 3 6 -0.000020416 -0.000043092 -0.000045511 4 6 0.000026762 -0.000000618 -0.000070484 5 6 -0.000027770 -0.000038263 -0.000018060 6 6 -0.000034284 0.000034324 0.000064140 7 1 0.000002592 0.000013907 0.000014355 8 1 -0.000003333 0.000005361 0.000004442 9 6 0.000134375 0.000024549 -0.000184855 10 1 -0.000001881 -0.000005782 -0.000002734 11 1 0.000000994 0.000004988 0.000011020 12 8 -0.000216958 0.000118050 0.000249294 13 16 0.000074121 -0.000019884 0.000052274 14 8 0.000108957 0.000198375 -0.000022724 15 1 0.000021094 -0.000099244 -0.000211236 16 1 0.000058514 -0.000153912 0.000127429 17 6 -0.000014304 -0.000083732 -0.000065942 18 1 -0.000004863 -0.000022297 -0.000015806 19 1 -0.000002005 0.000006353 -0.000018030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249294 RMS 0.000082201 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.300927717 at pt 359 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 12.21582 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001396 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 -2.556647 -1.162924 -0.211492 2 6 0 -1.470069 -1.393668 0.560474 3 6 0 -0.531284 -0.326050 0.904025 4 6 0 -0.805943 1.011810 0.374712 5 6 0 -1.980032 1.183231 -0.479139 6 6 0 -2.820312 0.158525 -0.747999 7 1 0 -3.260958 -1.957572 -0.457903 8 1 0 -1.256452 -2.385551 0.957883 9 6 0 0.070897 2.040101 0.556337 10 1 0 -2.154071 2.181323 -0.882336 11 1 0 -3.703033 0.286580 -1.370824 12 8 0 1.741565 1.136396 -0.436742 13 16 0 2.028590 -0.271023 -0.276211 14 8 0 1.777383 -1.375395 -1.139831 15 1 0 0.847676 2.051230 1.313086 16 1 0 -0.006658 2.972457 0.010793 17 6 0 0.625305 -0.610862 1.579990 18 1 0 1.205103 0.140992 2.102454 19 1 0 0.860330 -1.616576 1.904153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352710 0.000000 3 C 2.459030 1.462584 0.000000 4 C 2.852730 2.502377 1.464746 0.000000 5 C 2.430753 2.825113 2.507976 1.461825 0.000000 6 C 1.450374 2.438146 2.864201 2.458914 1.352176 7 H 1.090063 2.135968 3.459455 3.941773 3.392030 8 H 2.133721 1.089679 2.184104 3.476364 3.914691 9 C 4.213421 3.763690 2.466208 1.363532 2.452090 10 H 3.434543 3.915369 3.480150 2.182975 1.090434 11 H 2.181585 3.396950 3.950980 3.459189 2.137246 12 O 4.879779 4.208355 3.016994 2.676524 3.722133 13 S 4.671624 3.768420 2.819386 3.178669 4.269084 14 O 4.437429 3.665694 3.257056 3.829643 4.593609 15 H 4.923874 4.219678 2.778547 2.166886 3.458529 16 H 4.863458 4.637539 3.457347 2.148355 2.708425 17 C 3.693102 2.458209 1.369578 2.476738 3.774462 18 H 4.604922 3.448106 2.160880 2.790649 4.230363 19 H 4.044439 2.699245 2.145297 3.467573 4.646144 6 7 8 9 10 6 C 0.000000 7 H 2.180869 0.000000 8 H 3.439188 2.491116 0.000000 9 C 3.687914 5.302012 4.637833 0.000000 10 H 2.133925 4.305322 5.004844 2.653339 0.000000 11 H 1.087890 2.462737 4.306846 4.585993 2.495588 12 O 4.675878 5.882034 4.830859 2.143367 4.057882 13 S 4.890699 5.554887 4.097038 3.141176 4.886311 14 O 4.862637 5.117503 3.824261 4.177881 5.307813 15 H 4.613517 6.007309 4.923266 1.084518 3.721194 16 H 4.051003 5.925819 5.582761 1.083015 2.456614 17 C 4.228920 4.590171 2.660366 2.895314 4.645889 18 H 4.932480 5.559236 3.708466 2.698799 4.935177 19 H 4.871552 4.762415 2.442850 3.976317 5.592421 11 12 13 14 15 11 H 0.000000 12 O 5.589128 0.000000 13 S 5.861791 1.445330 0.000000 14 O 5.731534 2.608584 1.424283 0.000000 15 H 5.570127 2.167454 3.051766 4.315427 0.000000 16 H 4.773467 2.574431 3.839892 4.838446 1.809562 17 C 5.314811 2.892431 2.351634 3.051101 2.684664 18 H 6.014537 2.779593 2.550673 3.624824 2.097585 19 H 5.930578 3.719573 2.815907 3.188259 3.715147 16 17 18 19 16 H 0.000000 17 C 3.962567 0.000000 18 H 3.722984 1.083707 0.000000 19 H 5.039415 1.082487 1.802009 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): 1.6487330 0.8073809 0.6867625 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 340.6973906722 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= 0.012934 0.005899 0.008282 Rot= 0.999984 -0.005553 -0.000730 0.000335 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.553488926909E-02 A.U. after 18 cycles NFock= 17 Conv=0.80D-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=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-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 -0.000048798 -0.000014569 -0.000110429 2 6 0.000061151 -0.000032259 0.000014825 3 6 -0.000350714 0.000120019 0.000083710 4 6 -0.000463302 -0.000010503 0.000171757 5 6 -0.000114561 0.000091869 0.000047330 6 6 -0.000067032 -0.000145650 -0.000079579 7 1 0.000004395 -0.000005049 -0.000012812 8 1 0.000001842 -0.000008068 -0.000010450 9 6 -0.000869891 0.000836316 0.000964919 10 1 -0.000019986 -0.000000906 -0.000010769 11 1 0.000004806 -0.000016314 -0.000018431 12 8 0.001657876 -0.000080644 -0.000836434 13 16 0.001138566 -0.000570340 -0.001532623 14 8 0.000204833 -0.000366404 -0.000119624 15 1 -0.000149179 0.000059785 -0.000107957 16 1 -0.000211846 0.000094099 0.000216374 17 6 -0.000616206 0.000089741 0.001208725 18 1 -0.000072581 -0.000054928 -0.000004325 19 1 -0.000089373 0.000013805 0.000135794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657876 RMS 0.000468115 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 = 0.000003266 at pt 16 Maximum DWI gradient std dev = 0.074598022 at pt 19 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.26571 # 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 -2.556301 -1.164166 -0.212160 2 6 0 -1.470728 -1.394435 0.559749 3 6 0 -0.532301 -0.325740 0.907202 4 6 0 -0.808565 1.015321 0.377317 5 6 0 -1.983078 1.183575 -0.479287 6 6 0 -2.820747 0.158266 -0.749161 7 1 0 -3.260288 -1.958640 -0.459847 8 1 0 -1.256198 -2.386375 0.956692 9 6 0 0.055088 2.048542 0.567939 10 1 0 -2.157347 2.181465 -0.883003 11 1 0 -3.702754 0.284368 -1.373508 12 8 0 1.757659 1.132551 -0.444085 13 16 0 2.033718 -0.272250 -0.283478 14 8 0 1.779320 -1.378785 -1.141017 15 1 0 0.847737 2.052724 1.307457 16 1 0 -0.031595 2.986460 0.033815 17 6 0 0.613994 -0.609649 1.593905 18 1 0 1.204551 0.143468 2.101621 19 1 0 0.850430 -1.614345 1.919476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351789 0.000000 3 C 2.460184 1.464062 0.000000 4 C 2.855210 2.505726 1.468177 0.000000 5 C 2.431425 2.826346 2.511003 1.463407 0.000000 6 C 1.451596 2.438581 2.866145 2.460156 1.351214 7 H 1.090016 2.135516 3.460795 3.944139 3.391925 8 H 2.133137 1.089739 2.184649 3.479596 3.915984 9 C 4.213004 3.765936 2.469279 1.360066 2.449280 10 H 3.435468 3.916636 3.483057 2.183463 1.090477 11 H 2.182049 3.396734 3.952928 3.460637 2.136701 12 O 4.892744 4.220879 3.032574 2.697026 3.741250 13 S 4.676417 3.775112 2.829317 3.189524 4.276964 14 O 4.439194 3.668196 3.263081 3.838519 4.599914 15 H 4.923931 4.221049 2.778813 2.164418 3.458524 16 H 4.864395 4.641115 3.461817 2.146407 2.705911 17 C 3.690546 2.455898 1.366074 2.478768 3.776051 18 H 4.605160 3.449585 2.159502 2.790339 4.231299 19 H 4.043803 2.699073 2.144096 3.470686 4.648783 6 7 8 9 10 6 C 0.000000 7 H 2.181328 0.000000 8 H 3.439905 2.491168 0.000000 9 C 3.684878 5.301469 4.641022 0.000000 10 H 2.133388 4.305346 5.006166 2.649108 0.000000 11 H 1.087956 2.462039 4.306778 4.582893 2.495566 12 O 4.690853 5.893683 4.840283 2.182196 4.076781 13 S 4.895716 5.558914 4.102572 3.166381 4.893381 14 O 4.865870 5.118386 3.824917 4.200009 5.314066 15 H 4.612638 6.007519 4.924955 1.084065 3.720917 16 H 4.048592 5.926396 5.587370 1.082817 2.450998 17 C 4.228132 4.587782 2.657144 2.903612 4.648196 18 H 4.932566 5.560105 3.710290 2.702361 4.935967 19 H 4.872506 4.762113 2.441488 3.984465 5.595425 11 12 13 14 15 11 H 0.000000 12 O 5.603513 0.000000 13 S 5.865587 1.440649 0.000000 14 O 5.733521 2.606337 1.422853 0.000000 15 H 5.569707 2.177745 3.056654 4.317190 0.000000 16 H 4.770667 2.620458 3.871097 4.869806 1.807555 17 C 5.314050 2.914898 2.377819 3.070725 2.687921 18 H 6.014817 2.786545 2.559109 3.627991 2.098398 19 H 5.931302 3.735628 2.838027 3.207015 3.717791 16 17 18 19 16 H 0.000000 17 C 3.972741 0.000000 18 H 3.726458 1.083383 0.000000 19 H 5.049860 1.082272 1.802355 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): 1.6396029 0.8037585 0.6844492 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 340.3049186104 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000392 0.000183 0.000272 Rot= 1.000000 -0.000031 0.000032 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.585173655111E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-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=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-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 -0.000010808 -0.000095263 -0.000141776 2 6 -0.000001229 -0.000062114 -0.000033635 3 6 -0.000347303 0.000139725 0.000271381 4 6 -0.000533292 0.000215898 0.000315840 5 6 -0.000306227 0.000087231 0.000048587 6 6 -0.000083970 -0.000131603 -0.000138714 7 1 0.000008843 -0.000010974 -0.000022770 8 1 0.000003531 -0.000008983 -0.000014312 9 6 -0.001666995 0.001155451 0.001450130 10 1 -0.000035840 0.000000231 -0.000007918 11 1 0.000005716 -0.000024914 -0.000028885 12 8 0.002652111 -0.000391051 -0.001230497 13 16 0.001771783 -0.000643328 -0.002446413 14 8 0.000329904 -0.000593131 -0.000201579 15 1 -0.000112236 0.000059289 -0.000098293 16 1 -0.000288599 0.000114710 0.000299042 17 6 -0.001195921 0.000186454 0.001783878 18 1 -0.000063421 -0.000022858 0.000004203 19 1 -0.000126047 0.000025231 0.000191733 ------------------------------------------------------------------- Cartesian Forces: Max 0.002652111 RMS 0.000733934 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 = 0.000001792 at pt 14 Maximum DWI gradient std dev = 0.039862645 at pt 25 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.53140 # 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 -2.555967 -1.165408 -0.213038 2 6 0 -1.471370 -1.395038 0.559088 3 6 0 -0.533730 -0.325147 0.910342 4 6 0 -0.811625 1.018654 0.380091 5 6 0 -1.986333 1.183942 -0.479120 6 6 0 -2.821288 0.157829 -0.750368 7 1 0 -3.259331 -1.959922 -0.462160 8 1 0 -1.255804 -2.387048 0.955438 9 6 0 0.039772 2.056676 0.579431 10 1 0 -2.160991 2.181615 -0.883300 11 1 0 -3.702422 0.282041 -1.376429 12 8 0 1.773871 1.129160 -0.451212 13 16 0 2.039046 -0.273685 -0.290916 14 8 0 1.781332 -1.382472 -1.142317 15 1 0 0.846620 2.054972 1.302914 16 1 0 -0.056863 3.000136 0.057279 17 6 0 0.602824 -0.607985 1.607728 18 1 0 1.202953 0.146148 2.101900 19 1 0 0.839777 -1.611581 1.935653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351022 0.000000 3 C 2.461192 1.465338 0.000000 4 C 2.857386 2.508627 1.471120 0.000000 5 C 2.432021 2.827401 2.513566 1.464753 0.000000 6 C 1.452609 2.438923 2.867777 2.461240 1.350420 7 H 1.089971 2.135146 3.461958 3.946210 3.391857 8 H 2.132643 1.089792 2.185145 3.482402 3.917090 9 C 4.212801 3.768062 2.472143 1.357241 2.446896 10 H 3.436250 3.917717 3.485540 2.183901 1.090513 11 H 2.182417 3.396529 3.954568 3.461888 2.136247 12 O 4.906043 4.233659 3.048583 2.718100 3.760706 13 S 4.681387 3.781926 2.839867 3.201050 4.285298 14 O 4.441040 3.670832 3.269687 3.847929 4.606691 15 H 4.924079 4.222431 2.779289 2.162252 3.458318 16 H 4.865218 4.644373 3.465924 2.144795 2.703543 17 C 3.688342 2.453850 1.363121 2.480668 3.777521 18 H 4.605279 3.450728 2.158239 2.790056 4.232047 19 H 4.043145 2.698745 2.143058 3.473477 4.651127 6 7 8 9 10 6 C 0.000000 7 H 2.181700 0.000000 8 H 3.440481 2.491213 0.000000 9 C 3.682343 5.301138 4.643983 0.000000 10 H 2.132926 4.305350 5.007294 2.645478 0.000000 11 H 1.088016 2.461426 4.306690 4.580255 2.495509 12 O 4.706215 5.905563 4.849877 2.220272 4.096035 13 S 4.901035 5.562871 4.108009 3.191424 4.900993 14 O 4.869318 5.119018 3.825434 4.221988 5.320875 15 H 4.611797 6.007804 4.926709 1.083713 3.720390 16 H 4.046363 5.926872 5.591592 1.082635 2.445818 17 C 4.227485 4.585675 2.654250 2.911158 4.650351 18 H 4.932553 5.560748 3.711730 2.705738 4.936665 19 H 4.873286 4.761674 2.440006 3.991925 5.598165 11 12 13 14 15 11 H 0.000000 12 O 5.618133 0.000000 13 S 5.869551 1.436659 0.000000 14 O 5.735587 2.604991 1.421516 0.000000 15 H 5.569196 2.189494 3.063466 4.320748 0.000000 16 H 4.767983 2.666590 3.902818 4.901556 1.805885 17 C 5.313424 2.937390 2.404026 3.090544 2.691410 18 H 6.014976 2.794752 2.569218 3.632650 2.099752 19 H 5.931886 3.752509 2.861088 3.226905 3.720756 16 17 18 19 16 H 0.000000 17 C 3.982162 0.000000 18 H 3.729994 1.083087 0.000000 19 H 5.059663 1.082076 1.802540 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): 1.6304759 0.8000350 0.6820584 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 339.9051082386 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.627758957137E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-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=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-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 0.000008050 -0.000141069 -0.000187760 2 6 -0.000033724 -0.000057312 -0.000050740 3 6 -0.000400355 0.000183004 0.000373148 4 6 -0.000631853 0.000321101 0.000415559 5 6 -0.000442942 0.000090017 0.000093014 6 6 -0.000109807 -0.000149351 -0.000178058 7 1 0.000014623 -0.000016790 -0.000032468 8 1 0.000005926 -0.000007849 -0.000017092 9 6 -0.002031106 0.001286262 0.001705514 10 1 -0.000049106 0.000000972 -0.000002205 11 1 0.000006988 -0.000031093 -0.000037593 12 8 0.003221987 -0.000469484 -0.001407386 13 16 0.002190363 -0.000766983 -0.003006459 14 8 0.000411134 -0.000772311 -0.000267138 15 1 -0.000110429 0.000065011 -0.000081827 16 1 -0.000333025 0.000126407 0.000346732 17 6 -0.001492743 0.000302866 0.002086070 18 1 -0.000070862 -0.000003464 0.000018848 19 1 -0.000153119 0.000040066 0.000229841 ------------------------------------------------------------------- Cartesian Forces: Max 0.003221987 RMS 0.000887672 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 = 0.000001224 at pt 14 Maximum DWI gradient std dev = 0.022591823 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 0.79711 # 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 -2.555618 -1.166681 -0.214171 2 6 0 -1.472016 -1.395463 0.558500 3 6 0 -0.535602 -0.324246 0.913496 4 6 0 -0.815174 1.021851 0.383063 5 6 0 -1.989896 1.184342 -0.478583 6 6 0 -2.821964 0.157205 -0.751630 7 1 0 -3.258012 -1.961477 -0.464942 8 1 0 -1.255270 -2.387541 0.954157 9 6 0 0.024986 2.064410 0.590785 10 1 0 -2.165163 2.181812 -0.883076 11 1 0 -3.702065 0.279570 -1.379599 12 8 0 1.790259 1.126189 -0.458043 13 16 0 2.044587 -0.275330 -0.298545 14 8 0 1.783433 -1.386471 -1.143742 15 1 0 0.844287 2.057773 1.299632 16 1 0 -0.082030 3.013271 0.080913 17 6 0 0.591801 -0.605749 1.621376 18 1 0 1.200300 0.149251 2.103194 19 1 0 0.828549 -1.608135 1.952533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350391 0.000000 3 C 2.462072 1.466424 0.000000 4 C 2.859285 2.511101 1.473600 0.000000 5 C 2.432543 2.828274 2.515689 1.465881 0.000000 6 C 1.453436 2.439175 2.869127 2.462183 1.349779 7 H 1.089928 2.134851 3.462966 3.948014 3.391826 8 H 2.132228 1.089837 2.185581 3.484794 3.918006 9 C 4.212769 3.769983 2.474687 1.354970 2.444957 10 H 3.436902 3.918608 3.487616 2.184282 1.090541 11 H 2.182705 3.396333 3.955928 3.462961 2.135876 12 O 4.919693 4.246707 3.065046 2.739822 3.780658 13 S 4.686525 3.788894 2.851107 3.213332 4.294194 14 O 4.442947 3.673643 3.276961 3.857966 4.614057 15 H 4.924232 4.223668 2.779786 2.160334 3.457965 16 H 4.865975 4.647266 3.469573 2.143489 2.701475 17 C 3.686479 2.452080 1.360653 2.482354 3.778811 18 H 4.605299 3.451593 2.157066 2.789698 4.232533 19 H 4.042534 2.698362 2.142166 3.475901 4.653158 6 7 8 9 10 6 C 0.000000 7 H 2.182004 0.000000 8 H 3.440926 2.491254 0.000000 9 C 3.680303 5.300981 4.646608 0.000000 10 H 2.132533 4.305345 5.008225 2.642499 0.000000 11 H 1.088070 2.460908 4.306588 4.578097 2.495421 12 O 4.722046 5.917666 4.859615 2.257541 4.115867 13 S 4.906698 5.566717 4.113363 3.216221 4.909299 14 O 4.873024 5.119333 3.825838 4.243736 5.328414 15 H 4.610990 6.008073 4.928318 1.083403 3.719730 16 H 4.044438 5.927304 5.595339 1.082479 2.441320 17 C 4.226943 4.583861 2.651723 2.917730 4.652271 18 H 4.932412 5.561208 3.712873 2.708612 4.937151 19 H 4.873927 4.761199 2.438551 3.998457 5.600597 11 12 13 14 15 11 H 0.000000 12 O 5.633085 0.000000 13 S 5.873721 1.433309 0.000000 14 O 5.737770 2.604551 1.420279 0.000000 15 H 5.568626 2.202756 3.072175 4.326071 0.000000 16 H 4.765592 2.712383 3.934639 4.933301 1.804526 17 C 5.312902 2.959712 2.430197 3.110528 2.694739 18 H 6.014982 2.803996 2.580976 3.638828 2.101170 19 H 5.932368 3.769919 2.884869 3.247747 3.723628 16 17 18 19 16 H 0.000000 17 C 3.990537 0.000000 18 H 3.733176 1.082795 0.000000 19 H 5.068482 1.081892 1.802582 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): 1.6214150 0.7962025 0.6795846 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 339.4991820946 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.675864625839E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-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=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.96D-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 0.000025692 -0.000170604 -0.000232417 2 6 -0.000054505 -0.000038128 -0.000054715 3 6 -0.000451477 0.000226113 0.000434411 4 6 -0.000711363 0.000375512 0.000482911 5 6 -0.000546439 0.000091393 0.000148368 6 6 -0.000133545 -0.000166629 -0.000200859 7 1 0.000020864 -0.000021717 -0.000041089 8 1 0.000008163 -0.000005446 -0.000018120 9 6 -0.002163478 0.001291238 0.001794939 10 1 -0.000060196 0.000002020 0.000005883 11 1 0.000007463 -0.000034834 -0.000042986 12 8 0.003500444 -0.000481348 -0.001437847 13 16 0.002422398 -0.000855985 -0.003293437 14 8 0.000459403 -0.000884346 -0.000313495 15 1 -0.000110143 0.000068487 -0.000058674 16 1 -0.000345266 0.000122635 0.000362669 17 6 -0.001622476 0.000414472 0.002183281 18 1 -0.000078478 0.000013661 0.000033499 19 1 -0.000167061 0.000053507 0.000247678 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500444 RMS 0.000959323 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 = 0.000000839 at pt 33 Maximum DWI gradient std dev = 0.015878447 at pt 25 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.06284 # 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 -2.555220 -1.168004 -0.215571 2 6 0 -1.472670 -1.395718 0.557980 3 6 0 -0.537897 -0.323043 0.916713 4 6 0 -0.819209 1.024962 0.386248 5 6 0 -1.993810 1.184785 -0.477671 6 6 0 -2.822781 0.156420 -0.752939 7 1 0 -3.256290 -1.963311 -0.468236 8 1 0 -1.254607 -2.387852 0.952881 9 6 0 0.010671 2.071732 0.601971 10 1 0 -2.169937 2.182090 -0.882254 11 1 0 -3.701726 0.276960 -1.382963 12 8 0 1.806847 1.123512 -0.464564 13 16 0 2.050320 -0.277164 -0.306327 14 8 0 1.785626 -1.390718 -1.145294 15 1 0 0.840859 2.060967 1.297569 16 1 0 -0.106732 3.025689 0.104338 17 6 0 0.580933 -0.602933 1.634773 18 1 0 1.196710 0.152857 2.105344 19 1 0 0.816979 -1.604006 1.969815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349870 0.000000 3 C 2.462848 1.467352 0.000000 4 C 2.860947 2.513204 1.475685 0.000000 5 C 2.433001 2.828985 2.517446 1.466829 0.000000 6 C 1.454115 2.439353 2.870247 2.463009 1.349259 7 H 1.089886 2.134614 3.463845 3.949592 3.391821 8 H 2.131878 1.089875 2.185959 3.486824 3.918754 9 C 4.212845 3.771664 2.476880 1.353132 2.443409 10 H 3.437447 3.919333 3.489345 2.184606 1.090562 11 H 2.182934 3.396145 3.957060 3.463887 2.135573 12 O 4.933627 4.259971 3.081927 2.762203 3.801174 13 S 4.691783 3.796004 2.863005 3.226359 4.303678 14 O 4.444877 3.676638 3.284899 3.868630 4.622021 15 H 4.924347 4.224699 2.780202 2.158620 3.457531 16 H 4.866671 4.649776 3.472731 2.142429 2.699764 17 C 3.684905 2.450566 1.358576 2.483799 3.779902 18 H 4.605247 3.452247 2.155965 2.789228 4.232761 19 H 4.041997 2.697991 2.141397 3.477970 4.654899 6 7 8 9 10 6 C 0.000000 7 H 2.182256 0.000000 8 H 3.441266 2.491293 0.000000 9 C 3.678676 5.300938 4.648866 0.000000 10 H 2.132199 4.305336 5.008984 2.640105 0.000000 11 H 1.088119 2.460478 4.306481 4.576359 2.495317 12 O 4.738343 5.929911 4.869428 2.294094 4.136407 13 S 4.912695 5.570405 4.118635 3.240753 4.918352 14 O 4.876987 5.119296 3.826177 4.265203 5.336724 15 H 4.610222 6.008286 4.929684 1.083136 3.719030 16 H 4.042840 5.927703 5.598577 1.082339 2.437588 17 C 4.226471 4.582308 2.649550 2.923305 4.653930 18 H 4.932150 5.561536 3.713802 2.710885 4.937392 19 H 4.874459 4.760747 2.437219 4.004020 5.602722 11 12 13 14 15 11 H 0.000000 12 O 5.648406 0.000000 13 S 5.878114 1.430459 0.000000 14 O 5.740093 2.604841 1.419130 0.000000 15 H 5.568034 2.217446 3.082554 4.332932 0.000000 16 H 4.763565 2.757482 3.966151 4.964599 1.803446 17 C 5.312448 2.981727 2.456236 3.130601 2.697709 18 H 6.014845 2.814049 2.594172 3.646381 2.102384 19 H 5.932778 3.787532 2.909032 3.269201 3.726194 16 17 18 19 16 H 0.000000 17 C 3.997751 0.000000 18 H 3.735793 1.082515 0.000000 19 H 5.076153 1.081720 1.802535 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): 1.6124881 0.7922718 0.6770348 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 339.0896857661 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.725871889716E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-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 0.000043888 -0.000188746 -0.000272531 2 6 -0.000066683 -0.000014024 -0.000050745 3 6 -0.000495570 0.000264118 0.000469189 4 6 -0.000771795 0.000397488 0.000525245 5 6 -0.000623432 0.000092920 0.000204249 6 6 -0.000154245 -0.000179803 -0.000210423 7 1 0.000027059 -0.000025586 -0.000048476 8 1 0.000009984 -0.000002608 -0.000017833 9 6 -0.002151482 0.001223616 0.001776517 10 1 -0.000069430 0.000003335 0.000014943 11 1 0.000007082 -0.000036717 -0.000045412 12 8 0.003583469 -0.000465176 -0.001380665 13 16 0.002518608 -0.000914036 -0.003380436 14 8 0.000483380 -0.000937796 -0.000345652 15 1 -0.000110631 0.000069255 -0.000034826 16 1 -0.000335523 0.000111348 0.000355133 17 6 -0.001639960 0.000509978 0.002146594 18 1 -0.000084652 0.000028021 0.000045441 19 1 -0.000170069 0.000064413 0.000249688 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583469 RMS 0.000975607 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= -0.0002775748 Current lowest Hessian eigenvalue = 0.0000112769 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000564 at pt 67 Maximum DWI gradient std dev = 0.012446302 at pt 71 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.32858 # 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 -2.554737 -1.169389 -0.217250 2 6 0 -1.473335 -1.395814 0.557530 3 6 0 -0.540602 -0.321547 0.920034 4 6 0 -0.823736 1.028027 0.389655 5 6 0 -1.998118 1.185282 -0.476381 6 6 0 -2.823749 0.155493 -0.754284 7 1 0 -3.254122 -1.965431 -0.472087 8 1 0 -1.253822 -2.387981 0.951636 9 6 0 -0.003218 2.078648 0.612950 10 1 0 -2.175385 2.182482 -0.880767 11 1 0 -3.701448 0.274219 -1.386462 12 8 0 1.823658 1.121031 -0.470769 13 16 0 2.056231 -0.279180 -0.314219 14 8 0 1.787913 -1.395151 -1.146988 15 1 0 0.836435 2.064434 1.296667 16 1 0 -0.130684 3.037290 0.127218 17 6 0 0.570232 -0.599543 1.647853 18 1 0 1.192282 0.157022 2.108212 19 1 0 0.805290 -1.599218 1.987214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349438 0.000000 3 C 2.463532 1.468145 0.000000 4 C 2.862400 2.514988 1.477436 0.000000 5 C 2.433402 2.829563 2.518901 1.467625 0.000000 6 C 1.454677 2.439473 2.871180 2.463731 1.348838 7 H 1.089846 2.134426 3.464613 3.950970 3.391836 8 H 2.131582 1.089908 2.186282 3.488539 3.919364 9 C 4.212982 3.773089 2.478713 1.351634 2.442206 10 H 3.437906 3.919920 3.490782 2.184879 1.090577 11 H 2.183118 3.395968 3.958005 3.464686 2.135326 12 O 4.947791 4.273415 3.099208 2.785260 3.822321 13 S 4.697116 3.803243 2.875538 3.240129 4.313780 14 O 4.446795 3.679826 3.293506 3.879919 4.630592 15 H 4.924388 4.225479 2.780465 2.157076 3.457065 16 H 4.867323 4.651912 3.475396 2.141572 2.698439 17 C 3.683580 2.449289 1.356817 2.484993 3.780792 18 H 4.605138 3.452743 2.154921 2.788623 4.232741 19 H 4.041559 2.697685 2.140734 3.479703 4.656376 6 7 8 9 10 6 C 0.000000 7 H 2.182469 0.000000 8 H 3.441525 2.491331 0.000000 9 C 3.677397 5.300967 4.650752 0.000000 10 H 2.131914 4.305330 5.009601 2.638234 0.000000 11 H 1.088163 2.460124 4.306376 4.574988 2.495208 12 O 4.755107 5.942230 4.879271 2.330012 4.157778 13 S 4.919025 5.573887 4.123819 3.265016 4.928218 14 O 4.881203 5.118869 3.826497 4.286352 5.345845 15 H 4.609491 6.008407 4.930742 1.082908 3.718362 16 H 4.041584 5.928089 5.601309 1.082209 2.434652 17 C 4.226044 4.580990 2.647716 2.927896 4.655318 18 H 4.931775 5.561768 3.714584 2.712504 4.937374 19 H 4.874910 4.760367 2.436086 4.008614 5.604551 11 12 13 14 15 11 H 0.000000 12 O 5.664131 0.000000 13 S 5.882757 1.428002 0.000000 14 O 5.742580 2.605709 1.418058 0.000000 15 H 5.567444 2.233484 3.094411 4.341139 0.000000 16 H 4.761947 2.801623 3.997054 4.995112 1.802604 17 C 5.312040 3.003333 2.482046 3.150694 2.700179 18 H 6.014572 2.824729 2.608611 3.655180 2.103200 19 H 5.933139 3.805064 2.933249 3.290959 3.728293 16 17 18 19 16 H 0.000000 17 C 4.003769 0.000000 18 H 3.737716 1.082252 0.000000 19 H 5.082601 1.081559 1.802438 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): 1.6037453 0.7882520 0.6744126 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 338.6784302691 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.775428479471E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-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 0.000062895 -0.000198833 -0.000305711 2 6 -0.000072877 0.000009485 -0.000042781 3 6 -0.000528940 0.000293849 0.000486502 4 6 -0.000812819 0.000400315 0.000548147 5 6 -0.000679053 0.000094668 0.000254439 6 6 -0.000171253 -0.000187006 -0.000209393 7 1 0.000032859 -0.000028316 -0.000054500 8 1 0.000011336 0.000000178 -0.000016692 9 6 -0.002056033 0.001119335 0.001689222 10 1 -0.000076915 0.000004745 0.000023943 11 1 0.000005962 -0.000037189 -0.000045354 12 8 0.003537885 -0.000442473 -0.001275675 13 16 0.002519048 -0.000945343 -0.003323272 14 8 0.000489182 -0.000943095 -0.000368041 15 1 -0.000110017 0.000067600 -0.000013125 16 1 -0.000312250 0.000097254 0.000331741 17 6 -0.001585950 0.000583057 0.002026664 18 1 -0.000088388 0.000039632 0.000053849 19 1 -0.000164670 0.000072136 0.000240036 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537885 RMS 0.000955558 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 = 0.000000368 at pt 33 Maximum DWI gradient std dev = 0.010550675 at pt 71 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.59432 # 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 -2.554141 -1.170844 -0.219216 2 6 0 -1.474011 -1.395762 0.557147 3 6 0 -0.543707 -0.319769 0.923492 4 6 0 -0.828755 1.031080 0.393293 5 6 0 -2.002855 1.185845 -0.474707 6 6 0 -2.824878 0.154443 -0.755648 7 1 0 -3.251471 -1.967839 -0.476531 8 1 0 -1.252921 -2.387934 0.950438 9 6 0 -0.016730 2.085184 0.623674 10 1 0 -2.181572 2.183010 -0.878566 11 1 0 -3.701274 0.271351 -1.390034 12 8 0 1.840707 1.118657 -0.476664 13 16 0 2.062312 -0.281377 -0.322165 14 8 0 1.790288 -1.399704 -1.148843 15 1 0 0.831113 2.068090 1.296834 16 1 0 -0.153699 3.048040 0.149269 17 6 0 0.559717 -0.595601 1.660558 18 1 0 1.187112 0.161771 2.111675 19 1 0 0.793684 -1.593813 2.004464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349078 0.000000 3 C 2.464134 1.468821 0.000000 4 C 2.863668 2.516499 1.478904 0.000000 5 C 2.433757 2.830035 2.520109 1.468294 0.000000 6 C 1.455144 2.439551 2.871956 2.464359 1.348495 7 H 1.089808 2.134275 3.465284 3.952172 3.391868 8 H 2.131331 1.089937 2.186554 3.489984 3.919864 9 C 4.213151 3.774266 2.480201 1.350406 2.441300 10 H 3.438297 3.920399 3.491979 2.185105 1.090587 11 H 2.183267 3.395804 3.958795 3.465373 2.135123 12 O 4.962135 4.287007 3.116879 2.809008 3.844150 13 S 4.702487 3.810593 2.888679 3.254641 4.324534 14 O 4.448668 3.683214 3.302781 3.891822 4.639769 15 H 4.924332 4.225991 2.780536 2.155676 3.456601 16 H 4.867945 4.653704 3.477595 2.140882 2.697498 17 C 3.682468 2.448228 1.355320 2.485942 3.781492 18 H 4.604986 3.453121 2.153925 2.787877 4.232492 19 H 4.041237 2.697479 2.140164 3.481127 4.657620 6 7 8 9 10 6 C 0.000000 7 H 2.182652 0.000000 8 H 3.441723 2.491370 0.000000 9 C 3.676410 5.301038 4.652283 0.000000 10 H 2.131674 4.305330 5.010108 2.636823 0.000000 11 H 1.088202 2.459834 4.306279 4.573935 2.495103 12 O 4.772339 5.954556 4.889104 2.365374 4.180084 13 S 4.925694 5.577120 4.128906 3.289018 4.938961 14 O 4.885665 5.118019 3.826839 4.307154 5.355797 15 H 4.608796 6.008414 4.931464 1.082716 3.717774 16 H 4.040665 5.928479 5.603568 1.082086 2.432487 17 C 4.225648 4.579884 2.646202 2.931558 4.656447 18 H 4.931294 5.561931 3.715270 2.713467 4.937103 19 H 4.875306 4.760096 2.435198 4.012278 5.606105 11 12 13 14 15 11 H 0.000000 12 O 5.680293 0.000000 13 S 5.887680 1.425859 0.000000 14 O 5.745246 2.607011 1.417056 0.000000 15 H 5.566873 2.250778 3.107572 4.350511 0.000000 16 H 4.760751 2.844638 4.027154 5.024600 1.801961 17 C 5.311663 3.024456 2.507532 3.170745 2.702073 18 H 6.014175 2.835898 2.624106 3.665106 2.103509 19 H 5.933474 3.822270 2.957212 3.312739 3.729836 16 17 18 19 16 H 0.000000 17 C 4.008625 0.000000 18 H 3.738898 1.082009 0.000000 19 H 5.087837 1.081407 1.802320 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): 1.5952246 0.7841520 0.6717199 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 338.2667675273 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.823066313495E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-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 0.000081710 -0.000202916 -0.000330565 2 6 -0.000074730 0.000029768 -0.000033636 3 6 -0.000550332 0.000314343 0.000491079 4 6 -0.000835533 0.000391909 0.000555656 5 6 -0.000716873 0.000096251 0.000296102 6 6 -0.000184524 -0.000188195 -0.000199991 7 1 0.000038003 -0.000029904 -0.000059039 8 1 0.000012285 0.000002652 -0.000015132 9 6 -0.001916383 0.001002119 0.001560448 10 1 -0.000082694 0.000006024 0.000032158 11 1 0.000004319 -0.000036612 -0.000043393 12 8 0.003410208 -0.000421788 -0.001149215 13 16 0.002455102 -0.000955998 -0.003165354 14 8 0.000481345 -0.000911748 -0.000384225 15 1 -0.000107822 0.000064356 0.000004748 16 1 -0.000282174 0.000083253 0.000299115 17 6 -0.001488826 0.000631528 0.001859739 18 1 -0.000089576 0.000048432 0.000058871 19 1 -0.000153504 0.000076524 0.000222634 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410208 RMS 0.000912638 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 = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009169997 at pt 71 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.86006 # 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 -2.553410 -1.172375 -0.221471 2 6 0 -1.474693 -1.395575 0.556828 3 6 0 -0.547196 -0.317720 0.927105 4 6 0 -0.834263 1.034151 0.397159 5 6 0 -2.008050 1.186483 -0.472646 6 6 0 -2.826177 0.153287 -0.757009 7 1 0 -3.248312 -1.970531 -0.481590 8 1 0 -1.251901 -2.387721 0.949291 9 6 0 -0.029907 2.091381 0.634090 10 1 0 -2.188551 2.183693 -0.875615 11 1 0 -3.701247 0.268365 -1.393618 12 8 0 1.858005 1.116315 -0.482259 13 16 0 2.068554 -0.283759 -0.330104 14 8 0 1.792744 -1.404311 -1.150886 15 1 0 0.824990 2.071893 1.297944 16 1 0 -0.175680 3.057959 0.170263 17 6 0 0.549409 -0.591147 1.672839 18 1 0 1.181289 0.167097 2.115628 19 1 0 0.782335 -1.587858 2.021327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348777 0.000000 3 C 2.464662 1.469397 0.000000 4 C 2.864773 2.517779 1.480136 0.000000 5 C 2.434074 2.830426 2.521116 1.468858 0.000000 6 C 1.455535 2.439601 2.872602 2.464902 1.348216 7 H 1.089773 2.134154 3.465867 3.953219 3.391912 8 H 2.131121 1.089962 2.186780 3.491200 3.920281 9 C 4.213330 3.775213 2.481373 1.349393 2.440647 10 H 3.438636 3.920796 3.492980 2.185291 1.090592 11 H 2.183389 3.395656 3.959456 3.465964 2.134958 12 O 4.976615 4.300717 3.134926 2.833450 3.866704 13 S 4.707865 3.818034 2.902392 3.269885 4.335970 14 O 4.450467 3.686801 3.312710 3.904319 4.649544 15 H 4.924173 4.226242 2.780407 2.154401 3.456162 16 H 4.868550 4.655194 3.479373 2.140330 2.696912 17 C 3.681538 2.447360 1.354040 2.486664 3.782020 18 H 4.604801 3.453409 2.152973 2.787000 4.232044 19 H 4.041035 2.697388 2.139679 3.482275 4.658661 6 7 8 9 10 6 C 0.000000 7 H 2.182810 0.000000 8 H 3.441879 2.491410 0.000000 9 C 3.675662 5.301132 4.653491 0.000000 10 H 2.131474 4.305337 5.010531 2.635807 0.000000 11 H 1.088238 2.459594 4.306194 4.573153 2.495006 12 O 4.790039 5.966833 4.898890 2.400250 4.203409 13 S 4.932712 5.580073 4.133876 3.312778 4.950641 14 O 4.890366 5.116718 3.827232 4.327592 5.366587 15 H 4.608134 6.008304 4.931855 1.082557 3.717296 16 H 4.040060 5.928886 5.605405 1.081969 2.431019 17 C 4.225272 4.578968 2.644980 2.934376 4.657336 18 H 4.930722 5.562046 3.715892 2.713820 4.936600 19 H 4.875664 4.759952 2.434576 4.015092 5.607409 11 12 13 14 15 11 H 0.000000 12 O 5.696919 0.000000 13 S 5.892920 1.423970 0.000000 14 O 5.748104 2.608616 1.416118 0.000000 15 H 5.566331 2.269222 3.121872 4.360884 0.000000 16 H 4.759956 2.886458 4.056357 5.052918 1.801480 17 C 5.311308 3.045045 2.532601 3.190696 2.703382 18 H 6.013669 2.847451 2.640476 3.676046 2.103284 19 H 5.933795 3.838953 2.980648 3.334300 3.730801 16 17 18 19 16 H 0.000000 17 C 4.012414 0.000000 18 H 3.739371 1.081790 0.000000 19 H 5.091939 1.081263 1.802199 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): 1.5869545 0.7799809 0.6689574 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 337.8557014268 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.867932013580E-02 A.U. after 14 cycles NFock= 13 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=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-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 0.000098897 -0.000202210 -0.000346399 2 6 -0.000073162 0.000045901 -0.000025374 3 6 -0.000559584 0.000325944 0.000485190 4 6 -0.000841664 0.000376996 0.000550750 5 6 -0.000739595 0.000097119 0.000328302 6 6 -0.000194400 -0.000184233 -0.000184151 7 1 0.000042286 -0.000030403 -0.000061982 8 1 0.000012955 0.000004705 -0.000013516 9 6 -0.001757897 0.000886689 0.001409708 10 1 -0.000086816 0.000006976 0.000039159 11 1 0.000002344 -0.000035286 -0.000040075 12 8 0.003232981 -0.000405780 -0.001017762 13 16 0.002350262 -0.000951550 -0.002941034 14 8 0.000463505 -0.000854549 -0.000396423 15 1 -0.000104094 0.000060380 0.000018111 16 1 -0.000250144 0.000070800 0.000262447 17 6 -0.001368436 0.000656198 0.001671182 18 1 -0.000088504 0.000054504 0.000061060 19 1 -0.000138934 0.000077798 0.000200805 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232981 RMS 0.000856361 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008099786 at pt 71 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.12579 # 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 -2.552529 -1.173981 -0.224006 2 6 0 -1.475371 -1.395264 0.556560 3 6 0 -0.551048 -0.315413 0.930875 4 6 0 -0.840249 1.037260 0.401246 5 6 0 -2.013725 1.187202 -0.470197 6 6 0 -2.827660 0.152042 -0.758340 7 1 0 -3.244631 -1.973496 -0.487259 8 1 0 -1.250754 -2.387354 0.948184 9 6 0 -0.042796 2.097289 0.644142 10 1 0 -2.196363 2.184537 -0.871895 11 1 0 -3.701408 0.265271 -1.397148 12 8 0 1.875556 1.113944 -0.487566 13 16 0 2.074954 -0.286332 -0.337968 14 8 0 1.795270 -1.408907 -1.153146 15 1 0 0.818162 2.075835 1.299839 16 1 0 -0.196622 3.067107 0.190041 17 6 0 0.539329 -0.586233 1.684653 18 1 0 1.174898 0.172967 2.119983 19 1 0 0.771379 -1.581430 2.037606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348525 0.000000 3 C 2.465120 1.469885 0.000000 4 C 2.865734 2.518864 1.481172 0.000000 5 C 2.434360 2.830757 2.521960 1.469333 0.000000 6 C 1.455866 2.439632 2.873138 2.465371 1.347989 7 H 1.089740 2.134056 3.466373 3.954131 3.391967 8 H 2.130944 1.089984 2.186967 3.492225 3.920635 9 C 4.213508 3.775959 2.482271 1.348552 2.440199 10 H 3.438933 3.921134 3.493822 2.185447 1.090594 11 H 2.183491 3.395525 3.960007 3.466470 2.134823 12 O 4.991193 4.314515 3.153323 2.858578 3.890010 13 S 4.713227 3.825535 2.916624 3.285840 4.348113 14 O 4.452173 3.690579 3.323263 3.917375 4.659898 15 H 4.923918 4.226261 2.780097 2.153239 3.455761 16 H 4.869144 4.656425 3.480790 2.139893 2.696631 17 C 3.680763 2.446659 1.352940 2.487188 3.782399 18 H 4.604591 3.453630 2.152064 2.786015 4.231432 19 H 4.040948 2.697413 2.139267 3.483182 4.659528 6 7 8 9 10 6 C 0.000000 7 H 2.182948 0.000000 8 H 3.442003 2.491450 0.000000 9 C 3.675107 5.301237 4.654420 0.000000 10 H 2.131307 4.305352 5.010893 2.635115 0.000000 11 H 1.088270 2.459395 4.306124 4.572592 2.494922 12 O 4.808203 5.979014 4.908593 2.434709 4.227813 13 S 4.940093 5.582724 4.138697 3.336324 4.963308 14 O 4.895295 5.114956 3.827689 4.347659 5.378204 15 H 4.607505 6.008086 4.931950 1.082427 3.716935 16 H 4.039727 5.929316 5.606881 1.081858 2.430144 17 C 4.224912 4.578216 2.644016 2.936465 4.658017 18 H 4.930076 5.562127 3.716469 2.713651 4.935904 19 H 4.875994 4.759937 2.434209 4.017163 5.608493 11 12 13 14 15 11 H 0.000000 12 O 5.714028 0.000000 13 S 5.898516 1.422292 0.000000 14 O 5.751163 2.610406 1.415242 0.000000 15 H 5.565824 2.288697 3.137160 4.372105 0.000000 16 H 4.759515 2.927101 4.084656 5.080009 1.801127 17 C 5.310971 3.065068 2.557163 3.210495 2.704152 18 H 6.013076 2.859314 2.657552 3.687894 2.102570 19 H 5.934110 3.854964 3.003321 3.355445 3.731230 16 17 18 19 16 H 0.000000 17 C 4.015269 0.000000 18 H 3.739223 1.081594 0.000000 19 H 5.095039 1.081129 1.802089 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): 1.5789575 0.7757481 0.6661250 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 337.4460036623 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.909593922125E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.77D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-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 0.000113101 -0.000197594 -0.000353060 2 6 -0.000068681 0.000057890 -0.000019512 3 6 -0.000557180 0.000329621 0.000470116 4 6 -0.000833316 0.000358483 0.000535695 5 6 -0.000749510 0.000096775 0.000351058 6 6 -0.000201500 -0.000176262 -0.000163518 7 1 0.000045555 -0.000029911 -0.000063268 8 1 0.000013480 0.000006318 -0.000012126 9 6 -0.001596551 0.000781176 0.001250984 10 1 -0.000089363 0.000007465 0.000044724 11 1 0.000000187 -0.000033451 -0.000035861 12 8 0.003029008 -0.000394296 -0.000890840 13 16 0.002221578 -0.000936341 -0.002677549 14 8 0.000438676 -0.000781123 -0.000405756 15 1 -0.000099180 0.000056334 0.000026993 16 1 -0.000219279 0.000060382 0.000225518 17 6 -0.001238493 0.000660005 0.001478167 18 1 -0.000085641 0.000058057 0.000061073 19 1 -0.000122890 0.000076471 0.000177161 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029008 RMS 0.000793414 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007247481 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.39153 # 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 -2.551493 -1.175658 -0.226802 2 6 0 -1.476031 -1.394839 0.556326 3 6 0 -0.555227 -0.312864 0.934784 4 6 0 -0.846691 1.040426 0.405532 5 6 0 -2.019893 1.188004 -0.467362 6 6 0 -2.829344 0.150722 -0.759607 7 1 0 -3.240438 -1.976714 -0.493508 8 1 0 -1.249458 -2.386844 0.947090 9 6 0 -0.055445 2.102971 0.653779 10 1 0 -2.205031 2.185542 -0.867404 11 1 0 -3.701799 0.262082 -1.400557 12 8 0 1.893360 1.111491 -0.492600 13 16 0 2.081508 -0.289106 -0.345688 14 8 0 1.797853 -1.413431 -1.155651 15 1 0 0.810724 2.079935 1.302348 16 1 0 -0.216588 3.075573 0.208508 17 6 0 0.529499 -0.580918 1.695968 18 1 0 1.168019 0.179331 2.124668 19 1 0 0.760917 -1.574617 2.053144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348313 0.000000 3 C 2.465517 1.470300 0.000000 4 C 2.866570 2.519786 1.482044 0.000000 5 C 2.434619 2.831043 2.522670 1.469736 0.000000 6 C 1.456148 2.439650 2.873583 2.465772 1.347803 7 H 1.089710 2.133977 3.466810 3.954924 3.392028 8 H 2.130795 1.090003 2.187122 3.493091 3.920942 9 C 4.213679 3.776538 2.482943 1.347850 2.439913 10 H 3.439197 3.921426 3.494534 2.185577 1.090593 11 H 2.183576 3.395412 3.960467 3.466903 2.134712 12 O 5.005838 4.328363 3.172032 2.884367 3.914082 13 S 4.718560 3.833061 2.931304 3.302474 4.360980 14 O 4.453775 3.694527 3.334389 3.930944 4.670802 15 H 4.923585 4.226092 2.779643 2.152181 3.455402 16 H 4.869727 4.657441 3.481904 2.139549 2.696595 17 C 3.680118 2.446099 1.351992 2.487545 3.782655 18 H 4.604365 3.453797 2.151199 2.784954 4.230700 19 H 4.040962 2.697539 2.138921 3.483888 4.660249 6 7 8 9 10 6 C 0.000000 7 H 2.183069 0.000000 8 H 3.442106 2.491491 0.000000 9 C 3.674704 5.301347 4.655120 0.000000 10 H 2.131169 4.305374 5.011210 2.634680 0.000000 11 H 1.088300 2.459227 4.306069 4.572206 2.494848 12 O 4.826831 5.991067 4.918166 2.468817 4.253337 13 S 4.947852 5.585067 4.143322 3.359693 4.976996 14 O 4.900446 5.112739 3.828206 4.367360 5.390620 15 H 4.606909 6.007779 4.931803 1.082322 3.716686 16 H 4.039615 5.929763 5.608059 1.081752 2.429742 17 C 4.224567 4.577605 2.643270 2.937954 4.658522 18 H 4.929378 5.562182 3.717007 2.713073 4.935063 19 H 4.876303 4.760037 2.434065 4.018621 5.609389 11 12 13 14 15 11 H 0.000000 12 O 5.731639 0.000000 13 S 5.904507 1.420793 0.000000 14 O 5.754433 2.612276 1.414427 0.000000 15 H 5.565353 2.309075 3.153296 4.384038 0.000000 16 H 4.759361 2.966657 4.112109 5.105884 1.800875 17 C 5.310649 3.084509 2.581133 3.230097 2.704471 18 H 6.012420 2.871434 2.675174 3.700550 2.101468 19 H 5.934420 3.870195 3.025045 3.376030 3.731210 16 17 18 19 16 H 0.000000 17 C 4.017351 0.000000 18 H 3.738585 1.081421 0.000000 19 H 5.097299 1.081002 1.801994 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): 1.5712525 0.7714635 0.6632228 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 337.0382949099 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.947903698665E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.81D-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 0.000123298 -0.000189759 -0.000350940 2 6 -0.000061562 0.000066163 -0.000017003 3 6 -0.000544188 0.000326676 0.000446896 4 6 -0.000812865 0.000338168 0.000512415 5 6 -0.000748652 0.000094919 0.000364838 6 6 -0.000206595 -0.000165447 -0.000139467 7 1 0.000047724 -0.000028572 -0.000062929 8 1 0.000014009 0.000007519 -0.000011163 9 6 -0.001441897 0.000689020 0.001094160 10 1 -0.000090449 0.000007426 0.000048786 11 1 -0.000002063 -0.000031299 -0.000031102 12 8 0.002814176 -0.000386131 -0.000773234 13 16 0.002080947 -0.000913569 -0.002396427 14 8 0.000409460 -0.000699418 -0.000412426 15 1 -0.000093507 0.000052601 0.000031934 16 1 -0.000191300 0.000051925 0.000190807 17 6 -0.001108229 0.000647117 0.001291743 18 1 -0.000081514 0.000059454 0.000059515 19 1 -0.000106793 0.000073206 0.000153597 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814176 RMS 0.000728437 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006576517 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.65728 # 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 -2.550308 -1.177397 -0.229826 2 6 0 -1.476651 -1.394312 0.556094 3 6 0 -0.559689 -0.310091 0.938797 4 6 0 -0.853559 1.043659 0.409987 5 6 0 -2.026559 1.188886 -0.464150 6 6 0 -2.831247 0.149342 -0.760775 7 1 0 -3.235759 -1.980157 -0.500272 8 1 0 -1.247983 -2.386207 0.945962 9 6 0 -0.067903 2.108487 0.662958 10 1 0 -2.214565 2.186697 -0.862160 11 1 0 -3.702470 0.258811 -1.403771 12 8 0 1.911411 1.108911 -0.497372 13 16 0 2.088210 -0.292088 -0.353199 14 8 0 1.800480 -1.417830 -1.158425 15 1 0 0.802759 2.084229 1.305295 16 1 0 -0.235692 3.083455 0.225628 17 6 0 0.519934 -0.575262 1.706759 18 1 0 1.160729 0.186128 2.129620 19 1 0 0.751013 -1.567502 2.067829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348133 0.000000 3 C 2.465860 1.470652 0.000000 4 C 2.867299 2.520574 1.482780 0.000000 5 C 2.434854 2.831291 2.523271 1.470080 0.000000 6 C 1.456389 2.439660 2.873952 2.466118 1.347650 7 H 1.089682 2.133913 3.467188 3.955617 3.392094 8 H 2.130669 1.090019 2.187249 3.493826 3.921210 9 C 4.213838 3.776982 2.483437 1.347260 2.439748 10 H 3.439433 3.921682 3.495140 2.185688 1.090589 11 H 2.183647 3.395314 3.960851 3.467275 2.134620 12 O 5.020531 4.342221 3.191000 2.910776 3.938923 13 S 4.723859 3.840565 2.946345 3.319740 4.374576 14 O 4.455274 3.698610 3.346017 3.944967 4.682223 15 H 4.923196 4.225785 2.779092 2.151221 3.455085 16 H 4.870292 4.658282 3.482777 2.139280 2.696737 17 C 3.679581 2.445654 1.351173 2.487771 3.782815 18 H 4.604126 3.453918 2.150379 2.783855 4.229890 19 H 4.041055 2.697744 2.138630 3.484430 4.660848 6 7 8 9 10 6 C 0.000000 7 H 2.183176 0.000000 8 H 3.442192 2.491531 0.000000 9 C 3.674417 5.301455 4.655637 0.000000 10 H 2.131054 4.305400 5.011491 2.634437 0.000000 11 H 1.088327 2.459086 4.306027 4.571952 2.494784 12 O 4.845922 6.002975 4.927559 2.502640 4.279997 13 S 4.956010 5.587115 4.147690 3.382922 4.991721 14 O 4.905818 5.110096 3.828750 4.386708 5.403792 15 H 4.606347 6.007406 4.931477 1.082237 3.716531 16 H 4.039668 5.930219 5.608995 1.081653 2.429690 17 C 4.224238 4.577111 2.642700 2.938976 4.658889 18 H 4.928652 5.562214 3.717505 2.712213 4.934129 19 H 4.876591 4.760229 2.434101 4.019600 5.610125 11 12 13 14 15 11 H 0.000000 12 O 5.749773 0.000000 13 S 5.910935 1.419451 0.000000 14 O 5.757931 2.614138 1.413673 0.000000 15 H 5.564914 2.330228 3.170153 4.396565 0.000000 16 H 4.759423 3.005264 4.138823 5.130612 1.800698 17 C 5.310345 3.103359 2.604439 3.249461 2.704451 18 H 6.011724 2.883771 2.693195 3.713920 2.100105 19 H 5.934723 3.884580 3.045677 3.395953 3.730855 16 17 18 19 16 H 0.000000 17 C 4.018822 0.000000 18 H 3.737604 1.081270 0.000000 19 H 5.098892 1.080884 1.801917 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): 1.5638561 0.7671371 0.6602510 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 336.6331181085 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.982896924427E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-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 0.000128932 -0.000179347 -0.000340959 2 6 -0.000052013 0.000071262 -0.000018243 3 6 -0.000522202 0.000318479 0.000416772 4 6 -0.000782836 0.000317126 0.000482636 5 6 -0.000738850 0.000091510 0.000370380 6 6 -0.000210481 -0.000152866 -0.000113136 7 1 0.000048766 -0.000026561 -0.000061100 8 1 0.000014633 0.000008367 -0.000010742 9 6 -0.001299003 0.000610645 0.000945924 10 1 -0.000090218 0.000006867 0.000051380 11 1 -0.000004366 -0.000028984 -0.000026052 12 8 0.002599331 -0.000379822 -0.000666693 13 16 0.001936403 -0.000885367 -0.002114139 14 8 0.000378030 -0.000615756 -0.000416177 15 1 -0.000087484 0.000049324 0.000033760 16 1 -0.000166910 0.000045111 0.000159708 17 6 -0.000983580 0.000622164 0.001118420 18 1 -0.000076578 0.000059153 0.000056897 19 1 -0.000091574 0.000068695 0.000131363 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599331 RMS 0.000664547 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 = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006076453 at pt 71 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.92302 # 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 -2.548992 -1.179184 -0.233035 2 6 0 -1.477203 -1.393693 0.555828 3 6 0 -0.564383 -0.307111 0.942864 4 6 0 -0.860816 1.046964 0.414569 5 6 0 -2.033721 1.189842 -0.460579 6 6 0 -2.833397 0.147917 -0.761800 7 1 0 -3.230646 -1.983790 -0.507462 8 1 0 -1.246282 -2.385459 0.944735 9 6 0 -0.080220 2.113898 0.671648 10 1 0 -2.224953 2.187982 -0.856204 11 1 0 -3.703473 0.255474 -1.406710 12 8 0 1.929706 1.106172 -0.501885 13 16 0 2.095052 -0.295285 -0.360441 14 8 0 1.803136 -1.422060 -1.161489 15 1 0 0.794340 2.088757 1.308519 16 1 0 -0.254077 3.090859 0.241421 17 6 0 0.510648 -0.569321 1.717009 18 1 0 1.153093 0.193298 2.134787 19 1 0 0.741705 -1.560162 2.081591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.466156 1.470951 0.000000 4 C 2.867937 2.521248 1.483404 0.000000 5 C 2.435069 2.831509 2.523782 1.470375 0.000000 6 C 1.456597 2.439665 2.874257 2.466415 1.347524 7 H 1.089657 2.133860 3.467514 3.956224 3.392163 8 H 2.130563 1.090034 2.187355 3.494451 3.921447 9 C 4.213986 3.777323 2.483799 1.346762 2.439669 10 H 3.439644 3.921908 3.495658 2.185785 1.090584 11 H 2.183708 3.395229 3.961172 3.467594 2.134544 12 O 5.035262 4.356043 3.210162 2.937755 3.964525 13 S 4.729129 3.847994 2.961644 3.337578 4.388895 14 O 4.456684 3.702784 3.358058 3.959379 4.694121 15 H 4.922773 4.225389 2.778491 2.150354 3.454806 16 H 4.870832 4.658980 3.483462 2.139069 2.696999 17 C 3.679131 2.445299 1.350462 2.487899 3.782903 18 H 4.603881 3.453999 2.149607 2.782755 4.229043 19 H 4.041203 2.698003 2.138387 3.484845 4.661345 6 7 8 9 10 6 C 0.000000 7 H 2.183271 0.000000 8 H 3.442265 2.491568 0.000000 9 C 3.674212 5.301559 4.656017 0.000000 10 H 2.130958 4.305430 5.011741 2.634331 0.000000 11 H 1.088352 2.458967 4.305997 4.571791 2.494728 12 O 4.865486 6.014742 4.936709 2.536235 4.307788 13 S 4.964587 5.588893 4.151726 3.406050 5.007479 14 O 4.911417 5.107078 3.829265 4.405726 5.417666 15 H 4.605817 6.006991 4.931033 1.082170 3.716450 16 H 4.039832 5.930670 5.609739 1.081561 2.429880 17 C 4.223927 4.576710 2.642266 2.939654 4.659148 18 H 4.927917 5.562226 3.717958 2.711188 4.933151 19 H 4.876859 4.760485 2.434265 4.020226 5.610729 11 12 13 14 15 11 H 0.000000 12 O 5.768457 0.000000 13 S 5.917847 1.418248 0.000000 14 O 5.761683 2.615924 1.412982 0.000000 15 H 5.564505 2.352039 3.187622 4.409586 0.000000 16 H 4.759630 3.043089 4.164926 5.154291 1.800579 17 C 5.310059 3.121617 2.627019 3.268554 2.704204 18 H 6.011014 2.896291 2.711487 3.727918 2.098615 19 H 5.935013 3.898080 3.065123 3.415154 3.730284 16 17 18 19 16 H 0.000000 17 C 4.019836 0.000000 18 H 3.736418 1.081138 0.000000 19 H 5.099981 1.080775 1.801858 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): 1.5567846 0.7627789 0.6572102 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 336.2309854679 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101472234444E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-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 0.000129908 -0.000167000 -0.000324445 2 6 -0.000040339 0.000073741 -0.000023087 3 6 -0.000493178 0.000306341 0.000381301 4 6 -0.000745723 0.000296062 0.000448051 5 6 -0.000721777 0.000086713 0.000368613 6 6 -0.000213828 -0.000139430 -0.000085506 7 1 0.000048727 -0.000024080 -0.000058029 8 1 0.000015413 0.000008926 -0.000010898 9 6 -0.001169964 0.000544692 0.000810395 10 1 -0.000088834 0.000005852 0.000052615 11 1 -0.000006703 -0.000026625 -0.000020900 12 8 0.002391576 -0.000374128 -0.000571200 13 16 0.001793131 -0.000853158 -0.001842769 14 8 0.000346171 -0.000534692 -0.000416534 15 1 -0.000081431 0.000046482 0.000033355 16 1 -0.000146141 0.000039572 0.000132801 17 6 -0.000867986 0.000589554 0.000961465 18 1 -0.000071262 0.000057618 0.000053606 19 1 -0.000077759 0.000063558 0.000111169 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391576 RMS 0.000603731 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005745835 at pt 71 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.18876 # 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 -2.547568 -1.181004 -0.236380 2 6 0 -1.477655 -1.392992 0.555481 3 6 0 -0.569248 -0.303946 0.946922 4 6 0 -0.868419 1.050343 0.419227 5 6 0 -2.041366 1.190861 -0.456676 6 6 0 -2.835821 0.146462 -0.762635 7 1 0 -3.225163 -1.987576 -0.514968 8 1 0 -1.244300 -2.384618 0.943328 9 6 0 -0.092439 2.119254 0.679831 10 1 0 -2.236168 2.189374 -0.849593 11 1 0 -3.704870 0.252088 -1.409286 12 8 0 1.948236 1.103251 -0.506136 13 16 0 2.102027 -0.298699 -0.367364 14 8 0 1.805811 -1.426088 -1.164851 15 1 0 0.785529 2.093553 1.311881 16 1 0 -0.271889 3.097878 0.255943 17 6 0 0.501651 -0.563143 1.726710 18 1 0 1.145169 0.200789 2.140122 19 1 0 0.733005 -1.552657 2.094396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347849 0.000000 3 C 2.466412 1.471207 0.000000 4 C 2.868497 2.521828 1.483936 0.000000 5 C 2.435265 2.831700 2.524216 1.470631 0.000000 6 C 1.456777 2.439663 2.874509 2.466672 1.347419 7 H 1.089634 2.133817 3.467797 3.956755 3.392231 8 H 2.130470 1.090047 2.187443 3.494986 3.921655 9 C 4.214120 3.777586 2.484066 1.346339 2.439647 10 H 3.439832 3.922106 3.496103 2.185871 1.090578 11 H 2.183760 3.395156 3.961441 3.467870 2.134480 12 O 5.050035 4.369781 3.229444 2.965239 3.990871 13 S 4.734380 3.855288 2.977093 3.355919 4.403915 14 O 4.458030 3.706991 3.370414 3.974107 4.706454 15 H 4.922334 4.224943 2.777880 2.149573 3.454560 16 H 4.871338 4.659561 3.484004 2.138904 2.697330 17 C 3.678752 2.445011 1.349843 2.487959 3.782941 18 H 4.603631 3.454045 2.148885 2.781683 4.228192 19 H 4.041386 2.698290 2.138185 3.485162 4.661758 6 7 8 9 10 6 C 0.000000 7 H 2.183356 0.000000 8 H 3.442326 2.491603 0.000000 9 C 3.674066 5.301656 4.656295 0.000000 10 H 2.130876 4.305461 5.011962 2.634318 0.000000 11 H 1.088376 2.458865 4.305974 4.571693 2.494678 12 O 4.885534 6.026387 4.945550 2.569657 4.336688 13 S 4.973605 5.590442 4.155344 3.429110 5.024240 14 O 4.917259 5.103754 3.829670 4.424438 5.432177 15 H 4.605318 6.006550 4.930523 1.082116 3.716424 16 H 4.040063 5.931102 5.610334 1.081476 2.430223 17 C 4.223635 4.576382 2.641933 2.940094 4.659328 18 H 4.927193 5.562215 3.718361 2.710098 4.932171 19 H 4.877104 4.760780 2.434513 4.020606 5.611225 11 12 13 14 15 11 H 0.000000 12 O 5.787726 0.000000 13 S 5.925287 1.417170 0.000000 14 O 5.765729 2.617584 1.412351 0.000000 15 H 5.564120 2.374399 3.205604 4.423014 0.000000 16 H 4.759923 3.080302 4.190552 5.177042 1.800502 17 C 5.309792 3.139280 2.648827 3.287345 2.703832 18 H 6.010308 2.908958 2.729936 3.742462 2.097113 19 H 5.935286 3.910677 3.083325 3.433602 3.729603 16 17 18 19 16 H 0.000000 17 C 4.020522 0.000000 18 H 3.735146 1.081025 0.000000 19 H 5.100705 1.080673 1.801816 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): 1.5500544 0.7583985 0.6541017 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 335.8324115815 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.104359228549E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-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 0.000126595 -0.000153367 -0.000303024 2 6 -0.000027067 0.000074110 -0.000030935 3 6 -0.000459177 0.000291472 0.000342262 4 6 -0.000703874 0.000275411 0.000410302 5 6 -0.000698963 0.000080864 0.000360701 6 6 -0.000217061 -0.000125896 -0.000057502 7 1 0.000047706 -0.000021325 -0.000054018 8 1 0.000016349 0.000009269 -0.000011582 9 6 -0.001054962 0.000489074 0.000689592 10 1 -0.000086484 0.000004488 0.000052675 11 1 -0.000009068 -0.000024313 -0.000015782 12 8 0.002195213 -0.000368120 -0.000485887 13 16 0.001654371 -0.000817860 -0.001590474 14 8 0.000315228 -0.000459277 -0.000413094 15 1 -0.000075554 0.000043961 0.000031508 16 1 -0.000128665 0.000034980 0.000110099 17 6 -0.000763139 0.000552979 0.000821920 18 1 -0.000065890 0.000055264 0.000049928 19 1 -0.000065557 0.000058285 0.000093310 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195213 RMS 0.000547131 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005576207 at pt 71 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.45450 # 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 -2.546070 -1.182841 -0.239804 2 6 0 -1.477972 -1.392220 0.555003 3 6 0 -0.574226 -0.300616 0.950906 4 6 0 -0.876324 1.053793 0.423908 5 6 0 -2.049477 1.191932 -0.452473 6 6 0 -2.838553 0.144989 -0.763231 7 1 0 -3.219389 -1.991473 -0.522670 8 1 0 -1.241976 -2.383704 0.941648 9 6 0 -0.104600 2.124595 0.687503 10 1 0 -2.248169 2.190842 -0.842402 11 1 0 -3.706727 0.248671 -1.411407 12 8 0 1.966996 1.100131 -0.510115 13 16 0 2.109121 -0.302329 -0.373933 14 8 0 1.808496 -1.429892 -1.168510 15 1 0 0.776375 2.098642 1.315270 16 1 0 -0.289269 3.104599 0.269281 17 6 0 0.492947 -0.556766 1.735857 18 1 0 1.137006 0.208557 2.145582 19 1 0 0.724911 -1.545029 2.106238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347735 0.000000 3 C 2.466633 1.471426 0.000000 4 C 2.868989 2.522329 1.484390 0.000000 5 C 2.435442 2.831866 2.524586 1.470855 0.000000 6 C 1.456933 2.439658 2.874718 2.466894 1.347331 7 H 1.089614 2.133780 3.468042 3.957222 3.392298 8 H 2.130390 1.090060 2.187518 3.495446 3.921837 9 C 4.214239 3.777790 2.484266 1.345978 2.439663 10 H 3.440001 3.922279 3.496484 2.185950 1.090571 11 H 2.183806 3.395091 3.961667 3.468110 2.134426 12 O 5.064859 4.383389 3.248766 2.993161 4.017936 13 S 4.739631 3.862386 2.992583 3.374685 4.419607 14 O 4.459347 3.711170 3.382979 3.989078 4.719176 15 H 4.921893 4.224477 2.777287 2.148872 3.454342 16 H 4.871803 4.660047 3.484437 2.138773 2.697695 17 C 3.678428 2.444774 1.349303 2.487974 3.782942 18 H 4.603379 3.454061 2.148214 2.780662 4.227361 19 H 4.041585 2.698588 2.138016 3.485407 4.662101 6 7 8 9 10 6 C 0.000000 7 H 2.183432 0.000000 8 H 3.442377 2.491633 0.000000 9 C 3.673958 5.301740 4.656499 0.000000 10 H 2.130806 4.305491 5.012158 2.634366 0.000000 11 H 1.088398 2.458780 4.305957 4.571634 2.494632 12 O 4.906084 6.037944 4.954011 2.602945 4.366656 13 S 4.983084 5.591811 4.158453 3.452125 5.041958 14 O 4.923368 5.100206 3.829870 4.442870 5.447255 15 H 4.604849 6.006097 4.929986 1.082073 3.716438 16 H 4.040325 5.931504 5.610811 1.081397 2.430654 17 C 4.223363 4.576108 2.641672 2.940375 4.659451 18 H 4.926489 5.562183 3.718714 2.709018 4.931217 19 H 4.877324 4.761090 2.434808 4.020826 5.611632 11 12 13 14 15 11 H 0.000000 12 O 5.807620 0.000000 13 S 5.933300 1.416206 0.000000 14 O 5.770117 2.619088 1.411782 0.000000 15 H 5.563755 2.397213 3.224016 4.436777 0.000000 16 H 4.760258 3.117064 4.215823 5.198988 1.800455 17 C 5.309545 3.156346 2.669826 3.305808 2.703409 18 H 6.009620 2.921731 2.748448 3.757476 2.095684 19 H 5.935538 3.922365 3.100256 3.451288 3.728890 16 17 18 19 16 H 0.000000 17 C 4.020983 0.000000 18 H 3.733875 1.080928 0.000000 19 H 5.101178 1.080580 1.801787 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): 1.5436819 0.7540053 0.6509271 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 335.4379273938 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000506 0.000252 0.000322 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.106974874137E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-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. 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 0.000119637 -0.000139059 -0.000278394 2 6 -0.000012831 0.000072875 -0.000040888 3 6 -0.000422276 0.000274855 0.000301499 4 6 -0.000659341 0.000255454 0.000371019 5 6 -0.000671833 0.000074363 0.000347970 6 6 -0.000220336 -0.000112872 -0.000029986 7 1 0.000045861 -0.000018481 -0.000049417 8 1 0.000017390 0.000009485 -0.000012685 9 6 -0.000953062 0.000441681 0.000583906 10 1 -0.000083362 0.000002910 0.000051767 11 1 -0.000011407 -0.000022119 -0.000010834 12 8 0.002012462 -0.000361281 -0.000409642 13 16 0.001522064 -0.000780179 -0.001362056 14 8 0.000286149 -0.000391140 -0.000405674 15 1 -0.000069980 0.000041643 0.000028845 16 1 -0.000113991 0.000031077 0.000091278 17 6 -0.000669470 0.000515161 0.000699406 18 1 -0.000060684 0.000052422 0.000046058 19 1 -0.000054989 0.000053205 0.000077827 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012462 RMS 0.000495282 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005557608 at pt 71 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.72024 # 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 -2.544533 -1.184679 -0.243253 2 6 0 -1.478121 -1.391388 0.554345 3 6 0 -0.579258 -0.297142 0.954747 4 6 0 -0.884484 1.057306 0.428555 5 6 0 -2.058030 1.193041 -0.448006 6 6 0 -2.841625 0.143511 -0.763543 7 1 0 -3.213408 -1.995443 -0.530450 8 1 0 -1.239247 -2.382736 0.939603 9 6 0 -0.116732 2.129950 0.694667 10 1 0 -2.260901 2.192357 -0.834710 11 1 0 -3.709110 0.245239 -1.412985 12 8 0 1.985978 1.096806 -0.513802 13 16 0 2.116321 -0.306169 -0.380124 14 8 0 1.811185 -1.433460 -1.172457 15 1 0 0.766921 2.104033 1.318600 16 1 0 -0.306338 3.111091 0.281535 17 6 0 0.484540 -0.550221 1.744448 18 1 0 1.128644 0.216574 2.151124 19 1 0 0.717414 -1.537310 2.117131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466825 1.471615 0.000000 4 C 2.869422 2.522763 1.484779 0.000000 5 C 2.435603 2.832010 2.524902 1.471052 0.000000 6 C 1.457070 2.439649 2.874891 2.467087 1.347256 7 H 1.089594 2.133749 3.468253 3.957632 3.392363 8 H 2.130319 1.090071 2.187582 3.495842 3.921996 9 C 4.214342 3.777949 2.484421 1.345669 2.439701 10 H 3.440151 3.922429 3.496810 2.186024 1.090563 11 H 2.183845 3.395033 3.961856 3.468318 2.134379 12 O 5.079753 4.396820 3.268052 3.021448 4.045688 13 S 4.744900 3.869231 3.008008 3.393797 4.435927 14 O 4.460672 3.715259 3.395649 4.004222 4.732248 15 H 4.921457 4.224011 2.776730 2.148245 3.454151 16 H 4.872223 4.660453 3.484789 2.138668 2.698069 17 C 3.678148 2.444575 1.348831 2.487960 3.782920 18 H 4.603126 3.454051 2.147592 2.779704 4.226566 19 H 4.041789 2.698883 2.137876 3.485599 4.662386 6 7 8 9 10 6 C 0.000000 7 H 2.183502 0.000000 8 H 3.442418 2.491659 0.000000 9 C 3.673876 5.301810 4.656648 0.000000 10 H 2.130745 4.305521 5.012329 2.634454 0.000000 11 H 1.088418 2.458709 4.305943 4.571599 2.494590 12 O 4.927158 6.049454 4.962023 2.636128 4.397635 13 S 4.993040 5.593054 4.160967 3.475109 5.060569 14 O 4.929776 5.096522 3.829759 4.461044 5.462830 15 H 4.604408 6.005640 4.929447 1.082038 3.716484 16 H 4.040595 5.931869 5.611195 1.081326 2.431130 17 C 4.223110 4.575877 2.641464 2.940559 4.659532 18 H 4.925815 5.562128 3.719018 2.707995 4.930308 19 H 4.877520 4.761400 2.435126 4.020945 5.611964 11 12 13 14 15 11 H 0.000000 12 O 5.828183 0.000000 13 S 5.941927 1.415344 0.000000 14 O 5.774906 2.620424 1.411271 0.000000 15 H 5.563410 2.420393 3.242779 4.450810 0.000000 16 H 4.760606 3.153509 4.240842 5.220244 1.800432 17 C 5.309317 3.172807 2.689995 3.323918 2.702989 18 H 6.008956 2.934563 2.766944 3.772885 2.094383 19 H 5.935766 3.933145 3.115915 3.468213 3.728201 16 17 18 19 16 H 0.000000 17 C 4.021294 0.000000 18 H 3.732662 1.080846 0.000000 19 H 5.101482 1.080494 1.801770 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): 1.5376831 0.7496077 0.6476891 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 335.0480771998 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.109344090672E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-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 0.000109910 -0.000124615 -0.000252197 2 6 0.000001588 0.000070504 -0.000051891 3 6 -0.000384295 0.000257341 0.000260727 4 6 -0.000613848 0.000236352 0.000331663 5 6 -0.000641679 0.000067622 0.000331850 6 6 -0.000223529 -0.000100806 -0.000003789 7 1 0.000043377 -0.000015692 -0.000044544 8 1 0.000018452 0.000009649 -0.000014069 9 6 -0.000862801 0.000400649 0.000492595 10 1 -0.000079668 0.000001244 0.000050141 11 1 -0.000013655 -0.000020096 -0.000006166 12 8 0.001844043 -0.000353380 -0.000341403 13 16 0.001397366 -0.000740611 -0.001159549 14 8 0.000259471 -0.000330965 -0.000394450 15 1 -0.000064747 0.000039428 0.000025785 16 1 -0.000101618 0.000027680 0.000075840 17 6 -0.000586644 0.000477880 0.000592758 18 1 -0.000055777 0.000049315 0.000042129 19 1 -0.000045947 0.000048500 0.000064573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844043 RMS 0.000448292 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005668977 at pt 71 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.98598 # 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 -2.542994 -1.186502 -0.246676 2 6 0 -1.478074 -1.390506 0.553462 3 6 0 -0.584294 -0.293544 0.958384 4 6 0 -0.892857 1.060874 0.433117 5 6 0 -2.067000 1.194177 -0.443314 6 6 0 -2.845069 0.142038 -0.763526 7 1 0 -3.207304 -1.999450 -0.538198 8 1 0 -1.236059 -2.381729 0.937110 9 6 0 -0.128855 2.135337 0.701334 10 1 0 -2.274308 2.193891 -0.826596 11 1 0 -3.712079 0.241808 -1.413938 12 8 0 2.005169 1.093274 -0.517174 13 16 0 2.123611 -0.310210 -0.385925 14 8 0 1.813877 -1.436790 -1.176670 15 1 0 0.757207 2.109722 1.321803 16 1 0 -0.323190 3.117408 0.292806 17 6 0 0.476431 -0.543529 1.752484 18 1 0 1.120118 0.224813 2.156706 19 1 0 0.710498 -1.529519 2.127099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347550 0.000000 3 C 2.466992 1.471778 0.000000 4 C 2.869803 2.523139 1.485115 0.000000 5 C 2.435749 2.832134 2.525171 1.471228 0.000000 6 C 1.457190 2.439636 2.875032 2.467255 1.347192 7 H 1.089576 2.133722 3.468436 3.957992 3.392426 8 H 2.130257 1.090082 2.187639 3.496185 3.922134 9 C 4.214428 3.778072 2.484545 1.345403 2.439755 10 H 3.440285 3.922557 3.497089 2.186095 1.090555 11 H 2.183880 3.394980 3.962014 3.468501 2.134340 12 O 5.094736 4.410035 3.287227 3.050026 4.074089 13 S 4.750208 3.875774 3.023276 3.413178 4.452830 14 O 4.462046 3.719199 3.408327 4.019471 4.745630 15 H 4.921031 4.223556 2.776218 2.147686 3.453984 16 H 4.872598 4.660793 3.485077 2.138583 2.698436 17 C 3.677905 2.444405 1.348416 2.487929 3.782882 18 H 4.602873 3.454019 2.147019 2.778817 4.225812 19 H 4.041989 2.699167 2.137759 3.485751 4.662621 6 7 8 9 10 6 C 0.000000 7 H 2.183565 0.000000 8 H 3.442452 2.491681 0.000000 9 C 3.673809 5.301862 4.656755 0.000000 10 H 2.130692 4.305550 5.012476 2.634571 0.000000 11 H 1.088438 2.458649 4.305932 4.571577 2.494552 12 O 4.948773 6.060962 4.969522 2.669217 4.429562 13 S 5.003488 5.594226 4.162811 3.498062 5.080000 14 O 4.936513 5.092788 3.829241 4.478973 5.478837 15 H 4.603996 6.005185 4.928917 1.082010 3.716556 16 H 4.040859 5.932193 5.611502 1.081260 2.431626 17 C 4.222875 4.575678 2.641294 2.940682 4.659580 18 H 4.925172 5.562052 3.719280 2.707055 4.929451 19 H 4.877691 4.761702 2.435451 4.021006 5.612233 11 12 13 14 15 11 H 0.000000 12 O 5.849454 0.000000 13 S 5.951203 1.414575 0.000000 14 O 5.780154 2.621593 1.410814 0.000000 15 H 5.563084 2.443852 3.261819 4.465049 0.000000 16 H 4.760947 3.189741 4.265686 5.240910 1.800424 17 C 5.309106 3.188654 2.709323 3.341649 2.702602 18 H 6.008321 2.947401 2.785358 3.788618 2.093238 19 H 5.935969 3.943019 3.130318 3.484385 3.727567 16 17 18 19 16 H 0.000000 17 C 4.021506 0.000000 18 H 3.731537 1.080776 0.000000 19 H 5.101673 1.080416 1.801761 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): 1.5320725 0.7452140 0.6443908 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 334.6634079306 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.111491089748E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-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 0.000098369 -0.000110488 -0.000225838 2 6 0.000015412 0.000067421 -0.000062941 3 6 -0.000346736 0.000239568 0.000221396 4 6 -0.000568749 0.000218232 0.000293486 5 6 -0.000609684 0.000060983 0.000313727 6 6 -0.000226331 -0.000089983 0.000020361 7 1 0.000040454 -0.000013057 -0.000039675 8 1 0.000019424 0.000009839 -0.000015571 9 6 -0.000782541 0.000364521 0.000414214 10 1 -0.000075597 -0.000000403 0.000048039 11 1 -0.000015720 -0.000018274 -0.000001869 12 8 0.001689652 -0.000344403 -0.000280317 13 16 0.001280901 -0.000699689 -0.000982958 14 8 0.000235440 -0.000278624 -0.000379829 15 1 -0.000059845 0.000037247 0.000022573 16 1 -0.000091077 0.000024660 0.000063231 17 6 -0.000513868 0.000442114 0.000500423 18 1 -0.000051230 0.000046090 0.000038230 19 1 -0.000038273 0.000044244 0.000053318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689652 RMS 0.000405993 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005889499 at pt 71 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 4.25172 # 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 -2.541487 -1.188299 -0.250032 2 6 0 -1.477811 -1.389581 0.552318 3 6 0 -0.589290 -0.289841 0.961766 4 6 0 -0.901402 1.064489 0.437548 5 6 0 -2.076359 1.195329 -0.438426 6 6 0 -2.848910 0.140578 -0.763147 7 1 0 -3.201152 -2.003461 -0.545823 8 1 0 -1.232371 -2.380694 0.934098 9 6 0 -0.140979 2.140763 0.707511 10 1 0 -2.288331 2.195421 -0.818129 11 1 0 -3.715686 0.238389 -1.414199 12 8 0 2.024558 1.089540 -0.520204 13 16 0 2.130976 -0.314436 -0.391336 14 8 0 1.816572 -1.439883 -1.181125 15 1 0 0.747277 2.115692 1.324820 16 1 0 -0.339897 3.123589 0.303187 17 6 0 0.468619 -0.536710 1.759967 18 1 0 1.111461 0.233254 2.162285 19 1 0 0.704143 -1.521667 2.136174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347474 0.000000 3 C 2.467135 1.471919 0.000000 4 C 2.870139 2.523466 1.485405 0.000000 5 C 2.435881 2.832242 2.525399 1.471385 0.000000 6 C 1.457296 2.439621 2.875147 2.467401 1.347137 7 H 1.089560 2.133698 3.468594 3.958306 3.392485 8 H 2.130201 1.090092 2.187690 3.496482 3.922254 9 C 4.214496 3.778165 2.484645 1.345172 2.439818 10 H 3.440404 3.922666 3.497327 2.186162 1.090546 11 H 2.183911 3.394932 3.962145 3.468660 2.134306 12 O 5.109824 4.423000 3.306225 3.078824 4.103096 13 S 4.755577 3.881979 3.038311 3.432753 4.470265 14 O 4.463508 3.722944 3.420928 4.034769 4.759291 15 H 4.920618 4.223116 2.775753 2.147189 3.453842 16 H 4.872928 4.661075 3.485316 2.138512 2.698792 17 C 3.677690 2.444258 1.348051 2.487888 3.782830 18 H 4.602621 3.453971 2.146492 2.778001 4.225102 19 H 4.042181 2.699438 2.137662 3.485872 4.662813 6 7 8 9 10 6 C 0.000000 7 H 2.183623 0.000000 8 H 3.442478 2.491701 0.000000 9 C 3.673753 5.301896 4.656828 0.000000 10 H 2.130645 4.305578 5.012602 2.634708 0.000000 11 H 1.088456 2.458600 4.305921 4.571566 2.494517 12 O 4.970939 6.072508 4.976455 2.702204 4.462369 13 S 5.014434 5.595379 4.163928 3.520972 5.100177 14 O 4.943610 5.089085 3.828230 4.496663 5.495218 15 H 4.603612 6.004733 4.928403 1.081987 3.716652 16 H 4.041110 5.932474 5.611746 1.081201 2.432126 17 C 4.222656 4.575505 2.641156 2.940771 4.659602 18 H 4.924559 5.561958 3.719505 2.706208 4.928646 19 H 4.877839 4.761992 2.435775 4.021032 5.612446 11 12 13 14 15 11 H 0.000000 12 O 5.871464 0.000000 13 S 5.961151 1.413889 0.000000 14 O 5.785914 2.622605 1.410407 0.000000 15 H 5.562781 2.467498 3.281057 4.479427 0.000000 16 H 4.761276 3.225830 4.290407 5.261066 1.800427 17 C 5.308910 3.203875 2.727808 3.358976 2.702265 18 H 6.007713 2.960189 2.803632 3.804597 2.092260 19 H 5.936146 3.951992 3.143495 3.499808 3.727001 16 17 18 19 16 H 0.000000 17 C 4.021653 0.000000 18 H 3.730512 1.080718 0.000000 19 H 5.101791 1.080344 1.801760 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): 1.5268627 0.7408311 0.6410362 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 334.2844522363 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.113438515884E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-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 0.000085938 -0.000097016 -0.000200404 2 6 0.000027935 0.000063979 -0.000073207 3 6 -0.000310752 0.000222025 0.000184621 4 6 -0.000525042 0.000201130 0.000257436 5 6 -0.000576873 0.000054686 0.000294833 6 6 -0.000228344 -0.000080507 0.000041894 7 1 0.000037281 -0.000010637 -0.000035012 8 1 0.000020206 0.000010110 -0.000017054 9 6 -0.000710668 0.000332209 0.000347002 10 1 -0.000071323 -0.000001960 0.000045686 11 1 -0.000017517 -0.000016665 0.000001995 12 8 0.001548348 -0.000334467 -0.000225711 13 16 0.001172952 -0.000657914 -0.000830868 14 8 0.000214061 -0.000233533 -0.000362442 15 1 -0.000055239 0.000035068 0.000019339 16 1 -0.000081980 0.000021932 0.000052917 17 6 -0.000450138 0.000408296 0.000420749 18 1 -0.000047057 0.000042826 0.000034424 19 1 -0.000031788 0.000040437 0.000043802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548348 RMS 0.000368055 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006210480 at pt 95 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 4.51746 # 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 -2.540044 -1.190059 -0.253287 2 6 0 -1.477318 -1.388620 0.550887 3 6 0 -0.594209 -0.286050 0.964852 4 6 0 -0.910083 1.068138 0.441812 5 6 0 -2.086083 1.196486 -0.433368 6 6 0 -2.853166 0.139138 -0.762380 7 1 0 -3.195021 -2.007452 -0.553255 8 1 0 -1.228159 -2.379640 0.930520 9 6 0 -0.153100 2.146226 0.713205 10 1 0 -2.302919 2.196927 -0.809359 11 1 0 -3.719967 0.234991 -1.413719 12 8 0 2.044124 1.085611 -0.522865 13 16 0 2.138402 -0.318832 -0.396363 14 8 0 1.819271 -1.442748 -1.185791 15 1 0 0.737179 2.121917 1.327589 16 1 0 -0.356503 3.129660 0.312755 17 6 0 0.461102 -0.529782 1.766901 18 1 0 1.102705 0.241876 2.167819 19 1 0 0.698330 -1.513768 2.144387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467258 1.472042 0.000000 4 C 2.870434 2.523750 1.485656 0.000000 5 C 2.436002 2.832335 2.525593 1.471526 0.000000 6 C 1.457390 2.439605 2.875239 2.467527 1.347089 7 H 1.089544 2.133678 3.468730 3.958580 3.392541 8 H 2.130151 1.090103 2.187736 3.496739 3.922359 9 C 4.214547 3.778232 2.484728 1.344972 2.439889 10 H 3.440512 3.922759 3.497527 2.186227 1.090537 11 H 2.183939 3.394887 3.962252 3.468801 2.134277 12 O 5.125030 4.435686 3.324990 3.107771 4.132663 13 S 4.761025 3.887822 3.053055 3.452461 4.488188 14 O 4.465091 3.726457 3.433381 4.050064 4.773205 15 H 4.920218 4.222693 2.775334 2.146747 3.453723 16 H 4.873215 4.661307 3.485515 2.138452 2.699131 17 C 3.677499 2.444129 1.347728 2.487842 3.782768 18 H 4.602370 3.453912 2.146009 2.777251 4.224432 19 H 4.042362 2.699695 2.137581 3.485971 4.662966 6 7 8 9 10 6 C 0.000000 7 H 2.183677 0.000000 8 H 3.442500 2.491718 0.000000 9 C 3.673705 5.301909 4.656871 0.000000 10 H 2.130605 4.305606 5.012710 2.634862 0.000000 11 H 1.088473 2.458560 4.305910 4.571561 2.494488 12 O 4.993658 6.084126 4.982783 2.735062 4.495986 13 S 5.025878 5.596557 4.164286 3.543816 5.121030 14 O 4.951091 5.085481 3.826666 4.514107 5.511932 15 H 4.603256 6.004287 4.927904 1.081968 3.716770 16 H 4.041344 5.932712 5.611934 1.081146 2.432626 17 C 4.222450 4.575354 2.641043 2.940839 4.659600 18 H 4.923976 5.561849 3.719702 2.705457 4.927890 19 H 4.877962 4.762266 2.436097 4.021041 5.612609 11 12 13 14 15 11 H 0.000000 12 O 5.894227 0.000000 13 S 5.971785 1.413276 0.000000 14 O 5.792229 2.623476 1.410046 0.000000 15 H 5.562501 2.491227 3.300407 4.493867 0.000000 16 H 4.761587 3.261810 4.315032 5.280772 1.800438 17 C 5.308724 3.218458 2.745459 3.375873 2.701984 18 H 6.007131 2.972867 2.821717 3.820749 2.091447 19 H 5.936297 3.960071 3.155486 3.514490 3.726509 16 17 18 19 16 H 0.000000 17 C 4.021757 0.000000 18 H 3.729591 1.080669 0.000000 19 H 5.101860 1.080279 1.801764 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): 1.5220637 0.7364654 0.6376297 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 333.9117112350 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.115206980605E-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=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-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 0.000073403 -0.000084416 -0.000176644 2 6 0.000038618 0.000060437 -0.000082109 3 6 -0.000277118 0.000205043 0.000151135 4 6 -0.000483395 0.000185055 0.000224134 5 6 -0.000544079 0.000048871 0.000276123 6 6 -0.000229219 -0.000072361 0.000060495 7 1 0.000034032 -0.000008453 -0.000030697 8 1 0.000020718 0.000010495 -0.000018406 9 6 -0.000645750 0.000302920 0.000289182 10 1 -0.000066984 -0.000003394 0.000043269 11 1 -0.000018969 -0.000015271 0.000005385 12 8 0.001418866 -0.000323732 -0.000177052 13 16 0.001073536 -0.000615783 -0.000701016 14 8 0.000195203 -0.000194864 -0.000343021 15 1 -0.000050879 0.000032874 0.000016120 16 1 -0.000074002 0.000019437 0.000044419 17 6 -0.000394414 0.000376526 0.000352157 18 1 -0.000043243 0.000039573 0.000030754 19 1 -0.000026325 0.000037042 0.000035770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418866 RMS 0.000334059 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006623930 at pt 95 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 4.78320 # 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 -2.538688 -1.191774 -0.256420 2 6 0 -1.476595 -1.387624 0.549153 3 6 0 -0.599028 -0.282188 0.967614 4 6 0 -0.918870 1.071814 0.445883 5 6 0 -2.096151 1.197642 -0.428154 6 6 0 -2.857847 0.137720 -0.761209 7 1 0 -3.188961 -2.011401 -0.560448 8 1 0 -1.223417 -2.378568 0.926348 9 6 0 -0.165204 2.151720 0.718414 10 1 0 -2.318031 2.198398 -0.800320 11 1 0 -3.724942 0.231620 -1.412468 12 8 0 2.063843 1.081497 -0.525128 13 16 0 2.145879 -0.323377 -0.401018 14 8 0 1.821981 -1.445391 -1.190637 15 1 0 0.726975 2.128362 1.330046 16 1 0 -0.373030 3.135636 0.321570 17 6 0 0.453876 -0.522762 1.773289 18 1 0 1.093880 0.250655 2.173266 19 1 0 0.693037 -1.505831 2.151771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347348 0.000000 3 C 2.467364 1.472149 0.000000 4 C 2.870692 2.523997 1.485874 0.000000 5 C 2.436112 2.832417 2.525755 1.471654 0.000000 6 C 1.457474 2.439587 2.875310 2.467637 1.347048 7 H 1.089530 2.133661 3.468847 3.958817 3.392594 8 H 2.130108 1.090112 2.187779 3.496961 3.922451 9 C 4.214580 3.778274 2.484796 1.344798 2.439967 10 H 3.440609 3.922837 3.497694 2.186290 1.090528 11 H 2.183964 3.394846 3.962338 3.468924 2.134252 12 O 5.140357 4.448072 3.343471 3.136804 4.162745 13 S 4.766571 3.893298 3.067470 3.472246 4.506557 14 O 4.466824 3.729720 3.445631 4.065315 4.787354 15 H 4.919831 4.222283 2.774958 2.146356 3.453628 16 H 4.873462 4.661495 3.485680 2.138400 2.699454 17 C 3.677328 2.444016 1.347441 2.487793 3.782695 18 H 4.602122 3.453844 2.145567 2.776565 4.223798 19 H 4.042532 2.699937 2.137514 3.486051 4.663084 6 7 8 9 10 6 C 0.000000 7 H 2.183727 0.000000 8 H 3.442516 2.491734 0.000000 9 C 3.673663 5.301903 4.656884 0.000000 10 H 2.130569 4.305632 5.012802 2.635032 0.000000 11 H 1.088490 2.458528 4.305900 4.571562 2.494462 12 O 5.016919 6.095837 4.988478 2.767747 4.530344 13 S 5.037819 5.597800 4.163877 3.566559 5.142498 14 O 4.958975 5.082032 3.824512 4.531290 5.528946 15 H 4.602928 6.003846 4.927415 1.081953 3.716910 16 H 4.041562 5.932910 5.612073 1.081095 2.433121 17 C 4.222254 4.575220 2.640954 2.940897 4.659576 18 H 4.923417 5.561728 3.719877 2.704799 4.927174 19 H 4.878062 4.762525 2.436417 4.021041 5.612725 11 12 13 14 15 11 H 0.000000 12 O 5.917745 0.000000 13 S 5.983110 1.412730 0.000000 14 O 5.799132 2.624226 1.409724 0.000000 15 H 5.562246 2.514919 3.319774 4.508281 0.000000 16 H 4.761881 3.297686 4.339563 5.300061 1.800454 17 C 5.308546 3.232393 2.762290 3.392317 2.701760 18 H 6.006571 2.985374 2.839570 3.836997 2.090795 19 H 5.936420 3.967262 3.166336 3.528436 3.726090 16 17 18 19 16 H 0.000000 17 C 4.021833 0.000000 18 H 3.728769 1.080629 0.000000 19 H 5.101897 1.080218 1.801771 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): 1.5176828 0.7321220 0.6341761 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 333.5456390498 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.116814871095E-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=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-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 0.000061349 -0.000072788 -0.000154999 2 6 0.000047157 0.000056974 -0.000089313 3 6 -0.000246310 0.000188807 0.000121306 4 6 -0.000444188 0.000169959 0.000193892 5 6 -0.000511920 0.000043592 0.000258269 6 6 -0.000228722 -0.000065431 0.000076075 7 1 0.000030835 -0.000006499 -0.000026801 8 1 0.000020914 0.000011001 -0.000019558 9 6 -0.000586553 0.000276083 0.000239086 10 1 -0.000062685 -0.000004703 0.000040924 11 1 -0.000020028 -0.000014073 0.000008300 12 8 0.001299845 -0.000312358 -0.000133867 13 16 0.000982471 -0.000573776 -0.000590767 14 8 0.000178648 -0.000161708 -0.000322299 15 1 -0.000046726 0.000030666 0.000012932 16 1 -0.000066900 0.000017139 0.000037352 17 6 -0.000345704 0.000346740 0.000293206 18 1 -0.000039754 0.000036368 0.000027263 19 1 -0.000021731 0.000034006 0.000028999 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299845 RMS 0.000303562 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007143695 at pt 95 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 5.04894 # 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 -2.537441 -1.193440 -0.259419 2 6 0 -1.475646 -1.386597 0.547111 3 6 0 -0.603731 -0.278266 0.970035 4 6 0 -0.927738 1.075506 0.449743 5 6 0 -2.106548 1.198793 -0.422790 6 6 0 -2.862957 0.136328 -0.759625 7 1 0 -3.183015 -2.015293 -0.567376 8 1 0 -1.218155 -2.377477 0.921571 9 6 0 -0.177269 2.157232 0.723127 10 1 0 -2.333634 2.199826 -0.791021 11 1 0 -3.730622 0.228281 -1.410430 12 8 0 2.083688 1.077211 -0.526971 13 16 0 2.153401 -0.328053 -0.405320 14 8 0 1.824706 -1.447821 -1.195634 15 1 0 0.716731 2.134988 1.332113 16 1 0 -0.389479 3.141522 0.329670 17 6 0 0.446935 -0.515668 1.779140 18 1 0 1.085014 0.259566 2.178586 19 1 0 0.688239 -1.497868 2.158358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467455 1.472243 0.000000 4 C 2.870918 2.524211 1.486064 0.000000 5 C 2.436214 2.832488 2.525891 1.471770 0.000000 6 C 1.457550 2.439568 2.875364 2.467732 1.347013 7 H 1.089517 2.133647 3.468948 3.959021 3.392644 8 H 2.130069 1.090122 2.187819 3.497151 3.922532 9 C 4.214595 3.778293 2.484852 1.344646 2.440051 10 H 3.440697 3.922904 3.497831 2.186351 1.090518 11 H 2.183987 3.394807 3.962405 3.469034 2.134232 12 O 5.155800 4.460142 3.361631 3.165858 4.193294 13 S 4.772229 3.898413 3.081534 3.492066 4.525342 14 O 4.468728 3.732725 3.457641 4.080489 4.801730 15 H 4.919455 4.221885 2.774620 2.146009 3.453556 16 H 4.873670 4.661642 3.485817 2.138354 2.699762 17 C 3.677172 2.443918 1.347186 2.487742 3.782612 18 H 4.601877 3.453773 2.145162 2.775937 4.223195 19 H 4.042689 2.700167 2.137458 3.486116 4.663169 6 7 8 9 10 6 C 0.000000 7 H 2.183774 0.000000 8 H 3.442530 2.491750 0.000000 9 C 3.673626 5.301875 4.656868 0.000000 10 H 2.130538 4.305659 5.012881 2.635216 0.000000 11 H 1.088506 2.458503 4.305891 4.571569 2.494441 12 O 5.040703 6.107649 4.993527 2.800200 4.565383 13 S 5.050250 5.599140 4.162712 3.589158 5.164534 14 O 4.967275 5.078780 3.821757 4.548182 5.546245 15 H 4.602627 6.003408 4.926933 1.081940 3.717072 16 H 4.041763 5.933066 5.612166 1.081049 2.433613 17 C 4.222063 4.575102 2.640887 2.940951 4.659528 18 H 4.922880 5.561598 3.720037 2.704230 4.926492 19 H 4.878137 4.762769 2.436738 4.021039 5.612798 11 12 13 14 15 11 H 0.000000 12 O 5.942002 0.000000 13 S 5.995121 1.412241 0.000000 14 O 5.806645 2.624874 1.409438 0.000000 15 H 5.562016 2.538435 3.339051 4.522569 0.000000 16 H 4.762159 3.333432 4.363989 5.318951 1.800473 17 C 5.308371 3.245669 2.778325 3.408290 2.701593 18 H 6.006028 2.997654 2.857152 3.853268 2.090301 19 H 5.936512 3.973575 3.176099 3.541655 3.725740 16 17 18 19 16 H 0.000000 17 C 4.021889 0.000000 18 H 3.728041 1.080597 0.000000 19 H 5.101913 1.080162 1.801781 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): 1.5137252 0.7278046 0.6306804 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 333.1866336819 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.118278359978E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-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 0.000050139 -0.000062157 -0.000135622 2 6 0.000053457 0.000053675 -0.000094744 3 6 -0.000218496 0.000173410 0.000095205 4 6 -0.000407579 0.000155788 0.000166758 5 6 -0.000480806 0.000038844 0.000241667 6 6 -0.000226755 -0.000059555 0.000088737 7 1 0.000027785 -0.000004755 -0.000023350 8 1 0.000020783 0.000011621 -0.000020480 9 6 -0.000532081 0.000251286 0.000195284 10 1 -0.000058491 -0.000005901 0.000038745 11 1 -0.000020688 -0.000013053 0.000010771 12 8 0.001190001 -0.000300452 -0.000095697 13 16 0.000899382 -0.000532338 -0.000497432 14 8 0.000164163 -0.000133195 -0.000300934 15 1 -0.000042756 0.000028450 0.000009778 16 1 -0.000060478 0.000015011 0.000031397 17 6 -0.000303138 0.000318812 0.000242665 18 1 -0.000036562 0.000033229 0.000023963 19 1 -0.000017879 0.000031278 0.000023290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190001 RMS 0.000276134 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007787088 at pt 143 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 5.31468 # 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 -2.536316 -1.195052 -0.262278 2 6 0 -1.474485 -1.385539 0.544760 3 6 0 -0.608309 -0.274300 0.972109 4 6 0 -0.936665 1.079206 0.453379 5 6 0 -2.117261 1.199935 -0.417273 6 6 0 -2.868497 0.134962 -0.757625 7 1 0 -3.177213 -2.019116 -0.574031 8 1 0 -1.212397 -2.376363 0.916193 9 6 0 -0.189264 2.162746 0.727326 10 1 0 -2.349707 2.201208 -0.781456 11 1 0 -3.737007 0.224974 -1.407599 12 8 0 2.103625 1.072763 -0.528368 13 16 0 2.160963 -0.332840 -0.409283 14 8 0 1.827455 -1.450043 -1.200754 15 1 0 0.706527 2.141749 1.333700 16 1 0 -0.405837 3.147315 0.337076 17 6 0 0.440271 -0.508519 1.784463 18 1 0 1.076133 0.268583 2.183746 19 1 0 0.683912 -1.489893 2.164179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467531 1.472325 0.000000 4 C 2.871115 2.524395 1.486229 0.000000 5 C 2.436307 2.832551 2.526002 1.471876 0.000000 6 C 1.457618 2.439550 2.875400 2.467814 1.346983 7 H 1.089504 2.133634 3.469034 3.959195 3.392692 8 H 2.130036 1.090131 2.187857 3.497311 3.922603 9 C 4.214591 3.778287 2.484896 1.344512 2.440140 10 H 3.440777 3.922960 3.497942 2.186411 1.090508 11 H 2.184008 3.394770 3.962453 3.469131 2.134215 12 O 5.171348 4.471882 3.379436 3.194875 4.224262 13 S 4.778017 3.903185 3.095244 3.511888 4.544520 14 O 4.470823 3.735477 3.469388 4.095561 4.816328 15 H 4.919088 4.221493 2.774317 2.145703 3.453506 16 H 4.873840 4.661750 3.485930 2.138312 2.700057 17 C 3.677030 2.443833 1.346959 2.487691 3.782516 18 H 4.601636 3.453701 2.144792 2.775362 4.222616 19 H 4.042832 2.700386 2.137412 3.486169 4.663221 6 7 8 9 10 6 C 0.000000 7 H 2.183819 0.000000 8 H 3.442541 2.491765 0.000000 9 C 3.673592 5.301824 4.656822 0.000000 10 H 2.130512 4.305685 5.012948 2.635416 0.000000 11 H 1.088521 2.458484 4.305882 4.571580 2.494426 12 O 5.064981 6.119562 4.997922 2.832343 4.601044 13 S 5.063166 5.600606 4.160821 3.611564 5.187104 14 O 4.976000 5.075759 3.818407 4.564745 5.563823 15 H 4.602351 6.002972 4.926451 1.081930 3.717255 16 H 4.041947 5.933182 5.612213 1.081007 2.434104 17 C 4.221875 4.574996 2.640842 2.941005 4.659457 18 H 4.922360 5.561461 3.720188 2.703746 4.925834 19 H 4.878186 4.762999 2.437065 4.021039 5.612827 11 12 13 14 15 11 H 0.000000 12 O 5.966973 0.000000 13 S 6.007814 1.411803 0.000000 14 O 5.814783 2.625438 1.409183 0.000000 15 H 5.561811 2.561622 3.358119 4.536619 0.000000 16 H 4.762422 3.368999 4.388279 5.337435 1.800494 17 C 5.308194 3.258279 2.793593 3.423779 2.701481 18 H 6.005496 3.009652 2.874433 3.869496 2.089962 19 H 5.936572 3.979019 3.184833 3.554160 3.725457 16 17 18 19 16 H 0.000000 17 C 4.021934 0.000000 18 H 3.727402 1.080572 0.000000 19 H 5.101917 1.080111 1.801792 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): 1.5101948 0.7235159 0.6271478 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 332.8350362745 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.119611558671E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-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 0.000039957 -0.000052474 -0.000118493 2 6 0.000057598 0.000050570 -0.000098504 3 6 -0.000193650 0.000158864 0.000072679 4 6 -0.000373548 0.000142463 0.000142580 5 6 -0.000450971 0.000034594 0.000226500 6 6 -0.000223394 -0.000054561 0.000098771 7 1 0.000024932 -0.000003192 -0.000020329 8 1 0.000020342 0.000012332 -0.000021164 9 6 -0.000481563 0.000228225 0.000156604 10 1 -0.000054438 -0.000007018 0.000036778 11 1 -0.000020961 -0.000012186 0.000012841 12 8 0.001088207 -0.000288105 -0.000062087 13 16 0.000823780 -0.000491860 -0.000418464 14 8 0.000151522 -0.000108525 -0.000279480 15 1 -0.000038949 0.000026241 0.000006648 16 1 -0.000054599 0.000013038 0.000026312 17 6 -0.000265961 0.000292600 0.000199430 18 1 -0.000033639 0.000030182 0.000020887 19 1 -0.000014665 0.000028811 0.000018489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088207 RMS 0.000251382 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008569994 at pt 143 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 5.58042 # 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 -2.535327 -1.196607 -0.264999 2 6 0 -1.473128 -1.384450 0.542106 3 6 0 -0.612759 -0.270300 0.973834 4 6 0 -0.945632 1.082904 0.456785 5 6 0 -2.128284 1.201067 -0.411590 6 6 0 -2.874466 0.133624 -0.755205 7 1 0 -3.171576 -2.022860 -0.580417 8 1 0 -1.206172 -2.375222 0.910222 9 6 0 -0.201150 2.168242 0.730982 10 1 0 -2.366238 2.202544 -0.771602 11 1 0 -3.744091 0.221702 -1.403974 12 8 0 2.123617 1.068168 -0.529296 13 16 0 2.168567 -0.337719 -0.412928 14 8 0 1.830238 -1.452061 -1.205975 15 1 0 0.696450 2.148598 1.334707 16 1 0 -0.422073 3.153008 0.343789 17 6 0 0.433873 -0.501333 1.789269 18 1 0 1.067259 0.277676 2.188717 19 1 0 0.680024 -1.481918 2.169268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467595 1.472398 0.000000 4 C 2.871284 2.524553 1.486373 0.000000 5 C 2.436393 2.832607 2.526092 1.471973 0.000000 6 C 1.457680 2.439531 2.875422 2.467883 1.346956 7 H 1.089493 2.133624 3.469108 3.959341 3.392737 8 H 2.130007 1.090139 2.187894 3.497444 3.922667 9 C 4.214566 3.778257 2.484931 1.344395 2.440235 10 H 3.440852 3.923009 3.498027 2.186470 1.090498 11 H 2.184028 3.394736 3.962485 3.469217 2.134201 12 O 5.186985 4.483281 3.396858 3.223796 4.255606 13 S 4.783951 3.907643 3.108605 3.531685 4.564076 14 O 4.473126 3.737993 3.480856 4.110508 4.831153 15 H 4.918723 4.221103 2.774044 2.145434 3.453476 16 H 4.873973 4.661821 3.486023 2.138274 2.700339 17 C 3.676897 2.443760 1.346755 2.487641 3.782406 18 H 4.601397 3.453629 2.144452 2.774835 4.222054 19 H 4.042962 2.700596 2.137374 3.486211 4.663243 6 7 8 9 10 6 C 0.000000 7 H 2.183861 0.000000 8 H 3.442551 2.491782 0.000000 9 C 3.673559 5.301748 4.656743 0.000000 10 H 2.130491 4.305712 5.013005 2.635630 0.000000 11 H 1.088535 2.458471 4.305874 4.571596 2.494415 12 O 5.089718 6.131568 5.001663 2.864088 4.637275 13 S 5.076563 5.602221 4.158246 3.633720 5.210186 14 O 4.985161 5.072995 3.814486 4.580931 5.581687 15 H 4.602096 6.002532 4.925962 1.081922 3.717460 16 H 4.042115 5.933256 5.612217 1.080967 2.434596 17 C 4.221685 4.574901 2.640820 2.941064 4.659360 18 H 4.921851 5.561321 3.720336 2.703348 4.925191 19 H 4.878208 4.763215 2.437402 4.021044 5.612815 11 12 13 14 15 11 H 0.000000 12 O 5.992626 0.000000 13 S 6.021183 1.411410 0.000000 14 O 5.823559 2.625932 1.408953 0.000000 15 H 5.561628 2.584307 3.376851 4.550306 0.000000 16 H 4.762671 3.404316 4.412392 5.355495 1.800515 17 C 5.308010 3.270216 2.808132 3.438780 2.701427 18 H 6.004969 3.021318 2.891391 3.885622 2.089780 19 H 5.936597 3.983609 3.192598 3.565971 3.725239 16 17 18 19 16 H 0.000000 17 C 4.021973 0.000000 18 H 3.726848 1.080552 0.000000 19 H 5.101914 1.080063 1.801804 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): 1.5070948 0.7192574 0.6235832 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 332.4911406623 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.120826765319E-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=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-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 0.000030824 -0.000043666 -0.000103447 2 6 0.000059792 0.000047642 -0.000100797 3 6 -0.000171617 0.000145152 0.000053436 4 6 -0.000341984 0.000129917 0.000121067 5 6 -0.000422505 0.000030799 0.000212809 6 6 -0.000218807 -0.000050286 0.000106542 7 1 0.000022297 -0.000001781 -0.000017707 8 1 0.000019626 0.000013107 -0.000021640 9 6 -0.000434405 0.000206668 0.000122096 10 1 -0.000050533 -0.000008087 0.000035041 11 1 -0.000020890 -0.000011453 0.000014577 12 8 0.000993562 -0.000275373 -0.000032573 13 16 0.000755070 -0.000452675 -0.000351598 14 8 0.000140530 -0.000087014 -0.000258346 15 1 -0.000035320 0.000024052 0.000003549 16 1 -0.000049159 0.000011208 0.000021915 17 6 -0.000233525 0.000267972 0.000162561 18 1 -0.000030960 0.000027248 0.000018053 19 1 -0.000011998 0.000026569 0.000014461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993562 RMS 0.000228965 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009518962 at pt 143 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 5.84616 # 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 -2.534485 -1.198103 -0.267585 2 6 0 -1.471594 -1.383330 0.539153 3 6 0 -0.617082 -0.266278 0.975213 4 6 0 -0.954623 1.086589 0.459952 5 6 0 -2.139614 1.202188 -0.405727 6 6 0 -2.880861 0.132316 -0.752363 7 1 0 -3.166124 -2.026516 -0.586546 8 1 0 -1.199516 -2.374048 0.903668 9 6 0 -0.212880 2.173697 0.734054 10 1 0 -2.383222 2.203835 -0.761427 11 1 0 -3.751874 0.218470 -1.399551 12 8 0 2.143624 1.063438 -0.529732 13 16 0 2.176216 -0.342671 -0.416268 14 8 0 1.833067 -1.453874 -1.211279 15 1 0 0.686594 2.155483 1.335018 16 1 0 -0.438146 3.158587 0.349792 17 6 0 0.427725 -0.494130 1.793575 18 1 0 1.058406 0.286818 2.193475 19 1 0 0.676544 -1.473958 2.173660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467647 1.472463 0.000000 4 C 2.871427 2.524685 1.486499 0.000000 5 C 2.436473 2.832658 2.526161 1.472062 0.000000 6 C 1.457737 2.439514 2.875429 2.467942 1.346934 7 H 1.089482 2.133616 3.469170 3.959459 3.392779 8 H 2.129982 1.090147 2.187931 3.497551 3.922724 9 C 4.214518 3.778199 2.484958 1.344291 2.440334 10 H 3.440922 3.923051 3.498089 2.186527 1.090488 11 H 2.184046 3.394703 3.962499 3.469292 2.134190 12 O 5.202691 4.494329 3.413870 3.252560 4.287278 13 S 4.790050 3.911819 3.121630 3.551437 4.584004 14 O 4.475655 3.740291 3.492043 4.125310 4.846212 15 H 4.918356 4.220709 2.773799 2.145197 3.453464 16 H 4.874068 4.661854 3.486097 2.138237 2.700611 17 C 3.676771 2.443699 1.346571 2.487591 3.782281 18 H 4.601160 3.453561 2.144140 2.774351 4.221502 19 H 4.043078 2.700801 2.137342 3.486244 4.663232 6 7 8 9 10 6 C 0.000000 7 H 2.183901 0.000000 8 H 3.442560 2.491800 0.000000 9 C 3.673526 5.301643 4.656630 0.000000 10 H 2.130474 4.305739 5.013055 2.635860 0.000000 11 H 1.088548 2.458463 4.305868 4.571614 2.494410 12 O 5.114881 6.143653 5.004751 2.895331 4.674027 13 S 5.090442 5.604010 4.155032 3.655561 5.233766 14 O 4.994769 5.070515 3.810024 4.596683 5.599848 15 H 4.601859 6.002080 4.925457 1.081917 3.717687 16 H 4.042266 5.933286 5.612175 1.080930 2.435094 17 C 4.221489 4.574815 2.640821 2.941132 4.659235 18 H 4.921347 5.561177 3.720487 2.703033 4.924551 19 H 4.878201 4.763418 2.437753 4.021060 5.612759 11 12 13 14 15 11 H 0.000000 12 O 6.018924 0.000000 13 S 6.035228 1.411056 0.000000 14 O 5.832987 2.626369 1.408747 0.000000 15 H 5.561464 2.606298 3.395107 4.563495 0.000000 16 H 4.762906 3.439295 4.436276 5.373095 1.800535 17 C 5.307814 3.281476 2.821979 3.453294 2.701432 18 H 6.004439 3.032605 2.908009 3.901597 2.089761 19 H 5.936583 3.987359 3.199462 3.577116 3.725086 16 17 18 19 16 H 0.000000 17 C 4.022012 0.000000 18 H 3.726378 1.080536 0.000000 19 H 5.101911 1.080018 1.801817 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): 1.5044297 0.7150299 0.6199913 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 332.1552132592 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000008 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.121934760706E-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=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-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 0.000022668 -0.000035628 -0.000090261 2 6 0.000060311 0.000044847 -0.000101904 3 6 -0.000152134 0.000132209 0.000037106 4 6 -0.000312717 0.000118120 0.000101898 5 6 -0.000395412 0.000027422 0.000200529 6 6 -0.000213243 -0.000046622 0.000112456 7 1 0.000019878 -0.000000500 -0.000015435 8 1 0.000018679 0.000013932 -0.000021940 9 6 -0.000390193 0.000186430 0.000091013 10 1 -0.000046776 -0.000009133 0.000033545 11 1 -0.000020520 -0.000010832 0.000016046 12 8 0.000905372 -0.000262303 -0.000006707 13 16 0.000692654 -0.000415022 -0.000294837 14 8 0.000131011 -0.000068116 -0.000237861 15 1 -0.000031889 0.000021903 0.000000486 16 1 -0.000044084 0.000009509 0.000018063 17 6 -0.000205296 0.000244831 0.000131240 18 1 -0.000028508 0.000024438 0.000015471 19 1 -0.000009801 0.000024514 0.000011095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905372 RMS 0.000208602 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 = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010658891 at pt 143 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 6.11190 # 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 -2.533803 -1.199537 -0.270040 2 6 0 -1.469905 -1.382181 0.535904 3 6 0 -0.621283 -0.262247 0.976249 4 6 0 -0.963620 1.090252 0.462873 5 6 0 -2.151249 1.203298 -0.399661 6 6 0 -2.887685 0.131039 -0.749090 7 1 0 -3.160876 -2.030075 -0.592431 8 1 0 -1.192463 -2.372839 0.896538 9 6 0 -0.224403 2.179086 0.736493 10 1 0 -2.400658 2.205085 -0.750888 11 1 0 -3.760355 0.215283 -1.394316 12 8 0 2.163604 1.058591 -0.529650 13 16 0 2.183917 -0.347678 -0.419318 14 8 0 1.835956 -1.455480 -1.216650 15 1 0 0.677061 2.162353 1.334506 16 1 0 -0.454004 3.164035 0.355053 17 6 0 0.421810 -0.486928 1.797396 18 1 0 1.049586 0.295979 2.198006 19 1 0 0.673432 -1.466028 2.177391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467688 1.472520 0.000000 4 C 2.871545 2.524794 1.486608 0.000000 5 C 2.436548 2.832705 2.526212 1.472144 0.000000 6 C 1.457791 2.439497 2.875421 2.467989 1.346914 7 H 1.089472 2.133609 3.469222 3.959551 3.392818 8 H 2.129962 1.090154 2.187967 3.497633 3.922775 9 C 4.214443 3.778113 2.484976 1.344198 2.440439 10 H 3.440987 3.923087 3.498129 2.186584 1.090478 11 H 2.184065 3.394672 3.962497 3.469358 2.134182 12 O 5.218445 4.505015 3.430443 3.281102 4.319235 13 S 4.796335 3.915745 3.134335 3.571119 4.604300 14 O 4.478434 3.742396 3.502946 4.139948 4.861519 15 H 4.917979 4.220302 2.773577 2.144989 3.453470 16 H 4.874122 4.661850 3.486155 2.138202 2.700874 17 C 3.676649 2.443650 1.346405 2.487541 3.782136 18 H 4.600923 3.453497 2.143854 2.773906 4.220953 19 H 4.043179 2.701001 2.137315 3.486270 4.663188 6 7 8 9 10 6 C 0.000000 7 H 2.183939 0.000000 8 H 3.442569 2.491820 0.000000 9 C 3.673489 5.301504 4.656477 0.000000 10 H 2.130461 4.305766 5.013097 2.636108 0.000000 11 H 1.088561 2.458460 4.305863 4.571632 2.494411 12 O 5.140431 6.155801 5.007186 2.925953 4.711251 13 S 5.104809 5.606000 4.151229 3.677015 5.257839 14 O 5.004841 5.068346 3.805053 4.611931 5.618324 15 H 4.601633 6.001608 4.924927 1.081914 3.717936 16 H 4.042400 5.933267 5.612085 1.080896 2.435601 17 C 4.221283 4.574736 2.640849 2.941213 4.659078 18 H 4.920842 5.561030 3.720644 2.702806 4.923906 19 H 4.878163 4.763610 2.438125 4.021088 5.612657 11 12 13 14 15 11 H 0.000000 12 O 6.045833 0.000000 13 S 6.049951 1.410737 0.000000 14 O 5.843090 2.626761 1.408559 0.000000 15 H 5.561313 2.627390 3.412737 4.576040 0.000000 16 H 4.763128 3.473826 4.459866 5.390183 1.800556 17 C 5.307600 3.292053 2.835178 3.467329 2.701501 18 H 6.003900 3.043471 2.924275 3.917379 2.089919 19 H 5.936527 3.990286 3.205491 3.587629 3.724999 16 17 18 19 16 H 0.000000 17 C 4.022055 0.000000 18 H 3.725990 1.080525 0.000000 19 H 5.101912 1.079976 1.801828 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): 1.5022057 0.7108332 0.6163770 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 331.8275202255 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.122945113064E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-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 0.000015374 -0.000028264 -0.000078685 2 6 0.000059436 0.000042149 -0.000102100 3 6 -0.000134932 0.000119980 0.000023282 4 6 -0.000285570 0.000107054 0.000084732 5 6 -0.000369645 0.000024433 0.000189580 6 6 -0.000206984 -0.000043478 0.000116924 7 1 0.000017653 0.000000673 -0.000013468 8 1 0.000017545 0.000014795 -0.000022112 9 6 -0.000348626 0.000167365 0.000062776 10 1 -0.000043150 -0.000010182 0.000032272 11 1 -0.000019892 -0.000010316 0.000017315 12 8 0.000823139 -0.000248957 0.000015927 13 16 0.000635938 -0.000379077 -0.000246488 14 8 0.000122812 -0.000051380 -0.000218245 15 1 -0.000028690 0.000019798 -0.000002548 16 1 -0.000039328 0.000007941 0.000014655 17 6 -0.000180797 0.000223077 0.000104742 18 1 -0.000026274 0.000021767 0.000013145 19 1 -0.000008010 0.000022622 0.000008297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823139 RMS 0.000190067 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012022713 at pt 191 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 6.37764 # 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 -2.533295 -1.200906 -0.272367 2 6 0 -1.468080 -1.381006 0.532360 3 6 0 -0.625365 -0.258222 0.976944 4 6 0 -0.972601 1.093879 0.465536 5 6 0 -2.163189 1.204398 -0.393370 6 6 0 -2.894944 0.129799 -0.745373 7 1 0 -3.155852 -2.033528 -0.598086 8 1 0 -1.185047 -2.371596 0.888831 9 6 0 -0.235657 2.184381 0.738235 10 1 0 -2.418546 2.206297 -0.739938 11 1 0 -3.769543 0.212149 -1.388246 12 8 0 2.183510 1.053642 -0.529020 13 16 0 2.191677 -0.352723 -0.422088 14 8 0 1.838921 -1.456870 -1.222075 15 1 0 0.667961 2.169151 1.333029 16 1 0 -0.469580 3.169330 0.359522 17 6 0 0.416108 -0.479750 1.800751 18 1 0 1.040803 0.305126 2.202301 19 1 0 0.670649 -1.458147 2.180499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467718 1.472572 0.000000 4 C 2.871638 2.524880 1.486704 0.000000 5 C 2.436617 2.832748 2.526246 1.472220 0.000000 6 C 1.457841 2.439482 2.875400 2.468026 1.346898 7 H 1.089463 2.133604 3.469264 3.959615 3.392853 8 H 2.129946 1.090160 2.188003 3.497689 3.922822 9 C 4.214336 3.777993 2.484987 1.344115 2.440548 10 H 3.441049 3.923120 3.498147 2.186640 1.090467 11 H 2.184082 3.394643 3.962477 3.469414 2.134177 12 O 5.234225 4.515324 3.446549 3.309351 4.351428 13 S 4.802832 3.919459 3.146736 3.590709 4.624965 14 O 4.481488 3.744336 3.513567 4.154396 4.877087 15 H 4.917583 4.219876 2.773378 2.144807 3.453493 16 H 4.874132 4.661805 3.486199 2.138168 2.701132 17 C 3.676529 2.443613 1.346253 2.487493 3.781969 18 H 4.600684 3.453438 2.143589 2.773496 4.220398 19 H 4.043264 2.701199 2.137292 3.486289 4.663109 6 7 8 9 10 6 C 0.000000 7 H 2.183976 0.000000 8 H 3.442579 2.491843 0.000000 9 C 3.673446 5.301325 4.656280 0.000000 10 H 2.130453 4.305794 5.013134 2.636376 0.000000 11 H 1.088573 2.458462 4.305861 4.571649 2.494419 12 O 5.166333 6.167996 5.008966 2.955821 4.748897 13 S 5.119673 5.608221 4.146881 3.697999 5.282401 14 O 5.015400 5.066522 3.799609 4.626597 5.637133 15 H 4.601413 6.001105 4.924361 1.081913 3.718211 16 H 4.042515 5.933195 5.611944 1.080864 2.436126 17 C 4.221062 4.574663 2.640905 2.941314 4.658885 18 H 4.920328 5.560879 3.720813 2.702672 4.923242 19 H 4.878089 4.763791 2.438525 4.021135 5.612506 11 12 13 14 15 11 H 0.000000 12 O 6.073321 0.000000 13 S 6.065367 1.410448 0.000000 14 O 5.853896 2.627116 1.408388 0.000000 15 H 5.561172 2.647354 3.429577 4.587781 0.000000 16 H 4.763336 3.507782 4.483086 5.406695 1.800576 17 C 5.307363 3.301944 2.847769 3.480896 2.701642 18 H 6.003341 3.053878 2.940185 3.932934 2.090271 19 H 5.936424 3.992409 3.210755 3.597551 3.724984 16 17 18 19 16 H 0.000000 17 C 4.022110 0.000000 18 H 3.725688 1.080517 0.000000 19 H 5.101924 1.079936 1.801839 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): 1.5004320 0.7066675 0.6127449 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 331.5083604859 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.123866462911E-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=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-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 0.000008813 -0.000021484 -0.000068470 2 6 0.000057429 0.000039508 -0.000101659 3 6 -0.000119752 0.000108422 0.000011616 4 6 -0.000260359 0.000096736 0.000069259 5 6 -0.000345141 0.000021822 0.000179873 6 6 -0.000200301 -0.000040808 0.000120299 7 1 0.000015607 0.000001744 -0.000011768 8 1 0.000016263 0.000015691 -0.000022201 9 6 -0.000309513 0.000149329 0.000036924 10 1 -0.000039643 -0.000011248 0.000031215 11 1 -0.000019047 -0.000009895 0.000018455 12 8 0.000746515 -0.000235382 0.000035717 13 16 0.000584375 -0.000345001 -0.000205146 14 8 0.000115809 -0.000036435 -0.000199637 15 1 -0.000025776 0.000017749 -0.000005552 16 1 -0.000034854 0.000006497 0.000011609 17 6 -0.000159608 0.000202650 0.000082410 18 1 -0.000024245 0.000019236 0.000011066 19 1 -0.000006572 0.000020868 0.000005991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746515 RMS 0.000173186 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013644181 at pt 191 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.64338 # 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 -2.532980 -1.202206 -0.274568 2 6 0 -1.466142 -1.379808 0.528519 3 6 0 -0.629332 -0.254217 0.977298 4 6 0 -0.981545 1.097456 0.467924 5 6 0 -2.175434 1.205486 -0.386826 6 6 0 -2.902647 0.128601 -0.741193 7 1 0 -3.151078 -2.036864 -0.603522 8 1 0 -1.177303 -2.370320 0.880539 9 6 0 -0.246573 2.189549 0.739207 10 1 0 -2.436884 2.207475 -0.728523 11 1 0 -3.779453 0.209080 -1.381308 12 8 0 2.203292 1.048612 -0.527812 13 16 0 2.199501 -0.357785 -0.424583 14 8 0 1.841981 -1.458034 -1.227546 15 1 0 0.659410 2.175817 1.330435 16 1 0 -0.484799 3.174445 0.363134 17 6 0 0.410599 -0.472621 1.803657 18 1 0 1.032058 0.314225 2.206355 19 1 0 0.668149 -1.450337 2.183022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467737 1.472619 0.000000 4 C 2.871706 2.524944 1.486787 0.000000 5 C 2.436683 2.832789 2.526262 1.472291 0.000000 6 C 1.457888 2.439469 2.875364 2.468051 1.346883 7 H 1.089453 2.133600 3.469297 3.959651 3.392885 8 H 2.129935 1.090165 2.188041 3.497719 3.922864 9 C 4.214191 3.777836 2.484992 1.344041 2.440664 10 H 3.441110 3.923148 3.498142 2.186696 1.090456 11 H 2.184101 3.394615 3.962439 3.469461 2.134173 12 O 5.250009 4.525241 3.462150 3.337224 4.383803 13 S 4.809567 3.922993 3.158844 3.610173 4.645998 14 O 4.484852 3.746139 3.523904 4.168626 4.892931 15 H 4.917157 4.219420 2.773198 2.144649 3.453530 16 H 4.874094 4.661717 3.486232 2.138135 2.701387 17 C 3.676408 2.443588 1.346115 2.487446 3.781775 18 H 4.600439 3.453387 2.143345 2.773119 4.219827 19 H 4.043334 2.701399 2.137272 3.486302 4.662991 6 7 8 9 10 6 C 0.000000 7 H 2.184012 0.000000 8 H 3.442590 2.491870 0.000000 9 C 3.673394 5.301098 4.656032 0.000000 10 H 2.130449 4.305823 5.013165 2.636668 0.000000 11 H 1.088584 2.458469 4.305861 4.571661 2.494434 12 O 5.192549 6.180225 5.010087 2.984780 4.786907 13 S 5.135048 5.610706 4.142034 3.718413 5.307448 14 O 5.026474 5.065085 3.793726 4.640585 5.656294 15 H 4.601193 6.000557 4.923746 1.081916 3.718514 16 H 4.042610 5.933062 5.611746 1.080834 2.436675 17 C 4.220820 4.574594 2.640992 2.941441 4.658649 18 H 4.919796 5.560724 3.721000 2.702639 4.922546 19 H 4.877977 4.763962 2.438959 4.021205 5.612301 11 12 13 14 15 11 H 0.000000 12 O 6.101353 0.000000 13 S 6.081493 1.410186 0.000000 14 O 5.865444 2.627441 1.408232 0.000000 15 H 5.561035 2.665942 3.445447 4.598544 0.000000 16 H 4.763530 3.541014 4.505842 5.422548 1.800595 17 C 5.307095 3.311140 2.859793 3.494007 2.701864 18 H 6.002751 3.063786 2.955733 3.948234 2.090843 19 H 5.936268 3.993749 3.215324 3.606925 3.725047 16 17 18 19 16 H 0.000000 17 C 4.022181 0.000000 18 H 3.725476 1.080511 0.000000 19 H 5.101950 1.079898 1.801848 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): 1.4991214 0.7025331 0.6091003 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 331.1981024492 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.124706770338E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-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 0.000002870 -0.000015209 -0.000059393 2 6 0.000054502 0.000036890 -0.000100822 3 6 -0.000106330 0.000097482 0.000001754 4 6 -0.000236944 0.000087239 0.000055212 5 6 -0.000321835 0.000019591 0.000171347 6 6 -0.000193434 -0.000038585 0.000122883 7 1 0.000013706 0.000002727 -0.000010289 8 1 0.000014864 0.000016625 -0.000022245 9 6 -0.000272740 0.000132184 0.000013098 10 1 -0.000036233 -0.000012344 0.000030361 11 1 -0.000018008 -0.000009568 0.000019528 12 8 0.000675266 -0.000221640 0.000053014 13 16 0.000537480 -0.000312902 -0.000169643 14 8 0.000109895 -0.000022993 -0.000182128 15 1 -0.000023206 0.000015751 -0.000008545 16 1 -0.000030641 0.000005176 0.000008867 17 6 -0.000141364 0.000183489 0.000063674 18 1 -0.000022415 0.000016854 0.000009222 19 1 -0.000005434 0.000019232 0.000004105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675266 RMS 0.000157829 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 = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015574216 at pt 191 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.90911 # 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 -2.532880 -1.203434 -0.276641 2 6 0 -1.464112 -1.378594 0.524375 3 6 0 -0.633187 -0.250254 0.977306 4 6 0 -0.990422 1.100965 0.470018 5 6 0 -2.187981 1.206562 -0.380004 6 6 0 -2.910806 0.127451 -0.736522 7 1 0 -3.146589 -2.040069 -0.608745 8 1 0 -1.169263 -2.369016 0.871647 9 6 0 -0.257071 2.194554 0.739321 10 1 0 -2.455667 2.208621 -0.716592 11 1 0 -3.790109 0.206091 -1.373451 12 8 0 2.222892 1.043526 -0.525990 13 16 0 2.207395 -0.362844 -0.426805 14 8 0 1.845156 -1.458955 -1.233051 15 1 0 0.651534 2.182285 1.326556 16 1 0 -0.499566 3.179350 0.365806 17 6 0 0.405258 -0.465569 1.806133 18 1 0 1.023347 0.323238 2.210169 19 1 0 0.665886 -1.442625 2.184997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467746 1.472662 0.000000 4 C 2.871748 2.524985 1.486860 0.000000 5 C 2.436744 2.832829 2.526260 1.472357 0.000000 6 C 1.457934 2.439458 2.875311 2.468065 1.346871 7 H 1.089445 2.133598 3.469320 3.959657 3.392914 8 H 2.129929 1.090169 2.188079 3.497722 3.922904 9 C 4.214001 3.777636 2.484992 1.343973 2.440785 10 H 3.441169 3.923174 3.498113 2.186753 1.090445 11 H 2.184119 3.394588 3.962381 3.469499 2.134172 12 O 5.265773 4.534747 3.477205 3.364627 4.416299 13 S 4.816570 3.926379 3.170664 3.629471 4.667393 14 O 4.488565 3.747834 3.533953 4.182600 4.909060 15 H 4.916689 4.218923 2.773036 2.144511 3.453582 16 H 4.874003 4.661582 3.486255 2.138102 2.701642 17 C 3.676282 2.443576 1.345988 2.487400 3.781549 18 H 4.600185 3.453344 2.143117 2.772770 4.219228 19 H 4.043387 2.701602 2.137254 3.486310 4.662829 6 7 8 9 10 6 C 0.000000 7 H 2.184047 0.000000 8 H 3.442604 2.491903 0.000000 9 C 3.673328 5.300814 4.655725 0.000000 10 H 2.130451 4.305853 5.013192 2.636988 0.000000 11 H 1.088594 2.458481 4.305864 4.571668 2.494459 12 O 5.219039 6.192473 5.010544 3.012655 4.825214 13 S 5.150950 5.613495 4.136729 3.738144 5.332969 14 O 5.038095 5.064086 3.787438 4.653787 5.675820 15 H 4.600967 5.999950 4.923066 1.081923 3.718850 16 H 4.042684 5.932859 5.611482 1.080806 2.437259 17 C 4.220551 4.574528 2.641116 2.941602 4.658362 18 H 4.919236 5.560563 3.721211 2.702718 4.921803 19 H 4.877820 4.764126 2.439439 4.021305 5.612032 11 12 13 14 15 11 H 0.000000 12 O 6.129899 0.000000 13 S 6.098350 1.409948 0.000000 14 O 5.877780 2.627743 1.408087 0.000000 15 H 5.560896 2.682883 3.460153 4.608139 0.000000 16 H 4.763712 3.573349 4.528025 5.437642 1.800614 17 C 5.306787 3.319632 2.871283 3.506674 2.702180 18 H 6.002117 3.073156 2.970911 3.963250 2.091667 19 H 5.936051 3.994329 3.219268 3.615799 3.725197 16 17 18 19 16 H 0.000000 17 C 4.022274 0.000000 18 H 3.725361 1.080507 0.000000 19 H 5.101998 1.079862 1.801855 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): 1.4982908 0.6984310 0.6054494 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 330.8972206583 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.125473517240E-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=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-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 -0.000002553 -0.000009378 -0.000051252 2 6 0.000050836 0.000034288 -0.000099792 3 6 -0.000094479 0.000087146 -0.000006592 4 6 -0.000215190 0.000078649 0.000042385 5 6 -0.000299633 0.000017739 0.000163932 6 6 -0.000186607 -0.000036790 0.000124949 7 1 0.000011932 0.000003615 -0.000009008 8 1 0.000013373 0.000017598 -0.000022284 9 6 -0.000238254 0.000115775 -0.000008993 10 1 -0.000032911 -0.000013473 0.000029707 11 1 -0.000016788 -0.000009328 0.000020588 12 8 0.000609219 -0.000207790 0.000068132 13 16 0.000494861 -0.000282858 -0.000139003 14 8 0.000104961 -0.000010837 -0.000165785 15 1 -0.000021049 0.000013801 -0.000011549 16 1 -0.000026677 0.000003974 0.000006375 17 6 -0.000125722 0.000165555 0.000048015 18 1 -0.000020768 0.000014622 0.000007594 19 1 -0.000004551 0.000017692 0.000002580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609219 RMS 0.000143903 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017873209 at pt 287 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.17483 # 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 -2.533021 -1.204583 -0.278580 2 6 0 -1.462013 -1.377372 0.519921 3 6 0 -0.636930 -0.246356 0.976963 4 6 0 -0.999197 1.104386 0.471789 5 6 0 -2.200822 1.207626 -0.372875 6 6 0 -2.919435 0.126359 -0.731329 7 1 0 -3.142425 -2.043126 -0.613756 8 1 0 -1.160965 -2.367693 0.862135 9 6 0 -0.267061 2.199352 0.738480 10 1 0 -2.474880 2.209740 -0.704090 11 1 0 -3.801534 0.203203 -1.364617 12 8 0 2.242242 1.038412 -0.523517 13 16 0 2.215360 -0.367875 -0.428752 14 8 0 1.848469 -1.459616 -1.238582 15 1 0 0.644468 2.188482 1.321214 16 1 0 -0.513776 3.184007 0.367441 17 6 0 0.400066 -0.458630 1.808195 18 1 0 1.014669 0.332119 2.213745 19 1 0 0.663808 -1.435042 2.186462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467742 1.472701 0.000000 4 C 2.871761 2.525003 1.486923 0.000000 5 C 2.436802 2.832868 2.526239 1.472420 0.000000 6 C 1.457980 2.439449 2.875241 2.468066 1.346861 7 H 1.089436 2.133597 3.469333 3.959630 3.392938 8 H 2.129928 1.090172 2.188120 3.497695 3.922940 9 C 4.213759 3.777384 2.484987 1.343911 2.440914 10 H 3.441227 3.923197 3.498057 2.186811 1.090433 11 H 2.184139 3.394563 3.962299 3.469526 2.134173 12 O 5.281493 4.543819 3.491662 3.391447 4.448837 13 S 4.823874 3.929649 3.182195 3.648548 4.689135 14 O 4.492672 3.749452 3.543706 4.196269 4.925483 15 H 4.916165 4.218371 2.772892 2.144393 3.453650 16 H 4.873850 4.661393 3.486269 2.138070 2.701902 17 C 3.676150 2.443579 1.345871 2.487355 3.781282 18 H 4.599917 3.453310 2.142905 2.772447 4.218590 19 H 4.043422 2.701814 2.137237 3.486313 4.662618 6 7 8 9 10 6 C 0.000000 7 H 2.184082 0.000000 8 H 3.442621 2.491943 0.000000 9 C 3.673245 5.300460 4.655347 0.000000 10 H 2.130458 4.305885 5.013215 2.637343 0.000000 11 H 1.088603 2.458498 4.305872 4.571665 2.494493 12 O 5.245755 6.204729 5.010330 3.039247 4.863729 13 S 5.167393 5.616632 4.131009 3.757060 5.358942 14 O 5.050300 5.063587 3.780782 4.666078 5.695717 15 H 4.600728 5.999265 4.922304 1.081935 3.719226 16 H 4.042735 5.932576 5.611145 1.080779 2.437889 17 C 4.220247 4.574463 2.641282 2.941805 4.658013 18 H 4.918635 5.560394 3.721453 2.702924 4.920993 19 H 4.877613 4.764283 2.439975 4.021441 5.611692 11 12 13 14 15 11 H 0.000000 12 O 6.158917 0.000000 13 S 6.115962 1.409733 0.000000 14 O 5.890958 2.628025 1.407953 0.000000 15 H 5.560752 2.697883 3.473477 4.616361 0.000000 16 H 4.763881 3.604584 4.549502 5.451857 1.800634 17 C 5.306430 3.327406 2.882267 3.518905 2.702607 18 H 6.001425 3.081945 2.985706 3.977951 2.092784 19 H 5.935763 3.994173 3.222655 3.624218 3.725447 16 17 18 19 16 H 0.000000 17 C 4.022397 0.000000 18 H 3.725352 1.080505 0.000000 19 H 5.102073 1.079827 1.801861 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): 1.4979611 0.6943640 0.6017997 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 330.6063344740 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.126173864359E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-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 -0.000007515 -0.000003937 -0.000043876 2 6 0.000046543 0.000031669 -0.000098757 3 6 -0.000083989 0.000077411 -0.000013666 4 6 -0.000194977 0.000071104 0.000030597 5 6 -0.000278486 0.000016301 0.000157622 6 6 -0.000179989 -0.000035419 0.000126687 7 1 0.000010260 0.000004411 -0.000007888 8 1 0.000011803 0.000018613 -0.000022338 9 6 -0.000206053 0.000099932 -0.000029591 10 1 -0.000029654 -0.000014635 0.000029236 11 1 -0.000015385 -0.000009182 0.000021689 12 8 0.000548241 -0.000193930 0.000081367 13 16 0.000456163 -0.000254939 -0.000112465 14 8 0.000100935 0.000000240 -0.000150611 15 1 -0.000019384 0.000011883 -0.000014593 16 1 -0.000022956 0.000002888 0.000004095 17 6 -0.000112379 0.000148815 0.000034967 18 1 -0.000019297 0.000012544 0.000006164 19 1 -0.000003881 0.000016233 0.000001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548241 RMS 0.000131341 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 = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020622470 at pt 287 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.44054 # 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 -2.533434 -1.205647 -0.280377 2 6 0 -1.459872 -1.376154 0.515149 3 6 0 -0.640561 -0.242549 0.976261 4 6 0 -1.007827 1.107694 0.473208 5 6 0 -2.213940 1.208677 -0.365416 6 6 0 -2.928548 0.125336 -0.725580 7 1 0 -3.138637 -2.046016 -0.618548 8 1 0 -1.152450 -2.366362 0.851984 9 6 0 -0.276444 2.203895 0.736578 10 1 0 -2.494493 2.210835 -0.690969 11 1 0 -3.813754 0.200439 -1.354739 12 8 0 2.261267 1.033304 -0.520354 13 16 0 2.223394 -0.372850 -0.430416 14 8 0 1.851940 -1.459992 -1.244127 15 1 0 0.638352 2.194330 1.314225 16 1 0 -0.527306 3.188372 0.367929 17 6 0 0.395000 -0.451843 1.809857 18 1 0 1.006022 0.340815 2.217083 19 1 0 0.661863 -1.427629 2.187453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467725 1.472737 0.000000 4 C 2.871744 2.524996 1.486978 0.000000 5 C 2.436857 2.832907 2.526198 1.472479 0.000000 6 C 1.458025 2.439444 2.875149 2.468053 1.346852 7 H 1.089427 2.133597 3.469336 3.959567 3.392958 8 H 2.129934 1.090174 2.188163 3.497636 3.922975 9 C 4.213452 3.777073 2.484978 1.343853 2.441053 10 H 3.441286 3.923219 3.497973 2.186870 1.090420 11 H 2.184160 3.394538 3.962191 3.469543 2.134176 12 O 5.297136 4.552432 3.505462 3.417555 4.481321 13 S 4.831509 3.932832 3.193424 3.667334 4.711198 14 O 4.497223 3.751024 3.553146 4.209575 4.942196 15 H 4.915570 4.217751 2.772763 2.144293 3.453733 16 H 4.873629 4.661142 3.486275 2.138038 2.702170 17 C 3.676006 2.443598 1.345761 2.487310 3.780967 18 H 4.599630 3.453288 2.142706 2.772146 4.217895 19 H 4.043437 2.702038 2.137220 3.486311 4.662349 6 7 8 9 10 6 C 0.000000 7 H 2.184116 0.000000 8 H 3.442643 2.491993 0.000000 9 C 3.673141 5.300024 4.654885 0.000000 10 H 2.130471 4.305920 5.013234 2.637741 0.000000 11 H 1.088611 2.458520 4.305884 4.571652 2.494540 12 O 5.272637 6.216979 5.009442 3.064333 4.902341 13 S 5.184382 5.620165 4.124920 3.775008 5.385330 14 O 5.063124 5.063659 3.773797 4.677315 5.715981 15 H 4.600468 5.998482 4.921438 1.081952 3.719649 16 H 4.042760 5.932201 5.610721 1.080753 2.438579 17 C 4.219898 4.574399 2.641497 2.942059 4.657591 18 H 4.917981 5.560213 3.721734 2.703273 4.920096 19 H 4.877346 4.764435 2.440579 4.021620 5.611267 11 12 13 14 15 11 H 0.000000 12 O 6.188356 0.000000 13 S 6.134345 1.409537 0.000000 14 O 5.905028 2.628293 1.407828 0.000000 15 H 5.560595 2.710630 3.485190 4.622989 0.000000 16 H 4.764039 3.634488 4.570121 5.465054 1.800654 17 C 5.306011 3.334441 2.892765 3.530702 2.703165 18 H 6.000655 3.090104 3.000095 3.992300 2.094243 19 H 5.935392 3.993308 3.225551 3.632227 3.725811 16 17 18 19 16 H 0.000000 17 C 4.022558 0.000000 18 H 3.725459 1.080504 0.000000 19 H 5.102182 1.079793 1.801865 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): 1.4981561 0.6903366 0.5981607 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 330.3262358876 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.126814763213E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-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 -0.000012057 0.000001134 -0.000037110 2 6 0.000041697 0.000029040 -0.000097849 3 6 -0.000074698 0.000068290 -0.000019686 4 6 -0.000176197 0.000064773 0.000019709 5 6 -0.000258310 0.000015286 0.000152394 6 6 -0.000173725 -0.000034440 0.000128262 7 1 0.000008678 0.000005102 -0.000006916 8 1 0.000010172 0.000019660 -0.000022428 9 6 -0.000176181 0.000084459 -0.000048890 10 1 -0.000026447 -0.000015820 0.000028942 11 1 -0.000013791 -0.000009124 0.000022871 12 8 0.000492194 -0.000180165 0.000093006 13 16 0.000421128 -0.000229159 -0.000089396 14 8 0.000097732 0.000010375 -0.000136623 15 1 -0.000018288 0.000009973 -0.000017714 16 1 -0.000019480 0.000001915 0.000001998 17 6 -0.000101057 0.000133238 0.000024117 18 1 -0.000017985 0.000010625 0.000004907 19 1 -0.000003384 0.000014838 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492194 RMS 0.000120098 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 = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023913954 at pt 287 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.70624 # 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 -2.534152 -1.206618 -0.282018 2 6 0 -1.457718 -1.374952 0.510055 3 6 0 -0.644074 -0.238866 0.975189 4 6 0 -1.016264 1.110862 0.474238 5 6 0 -2.227306 1.209713 -0.357607 6 6 0 -2.938149 0.124395 -0.719237 7 1 0 -3.135285 -2.048715 -0.623108 8 1 0 -1.143767 -2.365038 0.841177 9 6 0 -0.285111 2.208129 0.733502 10 1 0 -2.514459 2.211909 -0.677186 11 1 0 -3.826787 0.197828 -1.343752 12 8 0 2.279875 1.028243 -0.516464 13 16 0 2.231488 -0.377738 -0.431789 14 8 0 1.855592 -1.460059 -1.249672 15 1 0 0.633326 2.199738 1.305404 16 1 0 -0.540019 3.192397 0.367151 17 6 0 0.390044 -0.445258 1.811131 18 1 0 0.997410 0.349266 2.220185 19 1 0 0.659999 -1.420436 2.188005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467693 1.472772 0.000000 4 C 2.871693 2.524962 1.487025 0.000000 5 C 2.436909 2.832948 2.526134 1.472536 0.000000 6 C 1.458071 2.439442 2.875034 2.468025 1.346844 7 H 1.089417 2.133599 3.469328 3.959463 3.392974 8 H 2.129947 1.090174 2.188209 3.497540 3.923007 9 C 4.213071 3.776692 2.484965 1.343799 2.441203 10 H 3.441347 3.923240 3.497854 2.186932 1.090405 11 H 2.184183 3.394514 3.962052 3.469548 2.134182 12 O 5.312667 4.560558 3.518533 3.442797 4.513630 13 S 4.839504 3.935955 3.204330 3.685744 4.733535 14 O 4.502270 3.752586 3.562253 4.222447 4.959185 15 H 4.914885 4.217043 2.772650 2.144210 3.453835 16 H 4.873328 4.660822 3.486274 2.138005 2.702452 17 C 3.675849 2.443635 1.345658 2.487266 3.780592 18 H 4.599318 3.453277 2.142518 2.771866 4.217129 19 H 4.043431 2.702279 2.137203 3.486305 4.662012 6 7 8 9 10 6 C 0.000000 7 H 2.184150 0.000000 8 H 3.442670 2.492054 0.000000 9 C 3.673011 5.299491 4.654325 0.000000 10 H 2.130492 4.305957 5.013249 2.638190 0.000000 11 H 1.088618 2.458549 4.305902 4.571626 2.494601 12 O 5.299607 6.229206 5.007881 3.087670 4.940904 13 S 5.201914 5.624146 4.118513 3.791818 5.412070 14 O 5.076594 5.064380 3.766535 4.687344 5.736587 15 H 4.600181 5.997578 4.920442 1.081975 3.720130 16 H 4.042759 5.931718 5.610196 1.080729 2.439346 17 C 4.219495 4.574334 2.641769 2.942376 4.657080 18 H 4.917255 5.560017 3.722062 2.703786 4.919087 19 H 4.877011 4.764585 2.441269 4.021852 5.610742 11 12 13 14 15 11 H 0.000000 12 O 6.218145 0.000000 13 S 6.153507 1.409360 0.000000 14 O 5.920040 2.628547 1.407710 0.000000 15 H 5.560421 2.720796 3.495047 4.627793 0.000000 16 H 4.764187 3.662805 4.589708 5.477081 1.800675 17 C 5.305517 3.340714 2.902786 3.542057 2.703877 18 H 5.999788 3.097576 3.014043 4.006250 2.096099 19 H 5.934925 3.991765 3.228021 3.639867 3.726306 16 17 18 19 16 H 0.000000 17 C 4.022763 0.000000 18 H 3.725697 1.080503 0.000000 19 H 5.102331 1.079760 1.801867 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): 1.4989010 0.6863563 0.5945443 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 330.0579121076 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.127403026823E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-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 -0.000016225 0.000005851 -0.000030812 2 6 0.000036386 0.000026420 -0.000097167 3 6 -0.000066505 0.000059786 -0.000024839 4 6 -0.000158708 0.000059836 0.000009640 5 6 -0.000239039 0.000014703 0.000148241 6 6 -0.000167896 -0.000033810 0.000129768 7 1 0.000007172 0.000005681 -0.000006066 8 1 0.000008489 0.000020724 -0.000022560 9 6 -0.000148719 0.000069137 -0.000067068 10 1 -0.000023299 -0.000016999 0.000028814 11 1 -0.000011998 -0.000009145 0.000024161 12 8 0.000440922 -0.000166546 0.000103308 13 16 0.000389556 -0.000205550 -0.000069238 14 8 0.000095270 0.000019653 -0.000123847 15 1 -0.000017838 0.000008052 -0.000020942 16 1 -0.000016253 0.000001040 0.000000050 17 6 -0.000091472 0.000118800 0.000015091 18 1 -0.000016811 0.000008871 0.000003801 19 1 -0.000003033 0.000013495 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440922 RMS 0.000110141 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 = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027843286 at pt 287 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.97193 # 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 -2.535209 -1.207487 -0.283488 2 6 0 -1.455583 -1.373780 0.504638 3 6 0 -0.647463 -0.235343 0.973740 4 6 0 -1.024448 1.113860 0.474845 5 6 0 -2.240877 1.210733 -0.349435 6 6 0 -2.948237 0.123551 -0.712272 7 1 0 -3.132432 -2.051198 -0.627415 8 1 0 -1.134979 -2.363738 0.829707 9 6 0 -0.292950 2.211995 0.729146 10 1 0 -2.534704 2.212965 -0.662717 11 1 0 -3.840636 0.195401 -1.331596 12 8 0 2.297961 1.023274 -0.511815 13 16 0 2.239626 -0.382502 -0.432860 14 8 0 1.859442 -1.459793 -1.255199 15 1 0 0.629527 2.204614 1.294581 16 1 0 -0.551770 3.196029 0.364988 17 6 0 0.385183 -0.438927 1.812028 18 1 0 0.988844 0.357404 2.223046 19 1 0 0.658165 -1.413517 2.188152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467645 1.472804 0.000000 4 C 2.871606 2.524899 1.487065 0.000000 5 C 2.436959 2.832991 2.526044 1.472591 0.000000 6 C 1.458119 2.439444 2.874892 2.467979 1.346838 7 H 1.089408 2.133603 3.469308 3.959314 3.392984 8 H 2.129968 1.090171 2.188259 3.497403 3.923039 9 C 4.212601 3.776228 2.484949 1.343748 2.441369 10 H 3.441411 3.923259 3.497697 2.186997 1.090389 11 H 2.184208 3.394490 3.961877 3.469541 2.134190 12 O 5.328035 4.568166 3.530795 3.467002 4.545608 13 S 4.847882 3.939048 3.214882 3.703674 4.756077 14 O 4.507863 3.754173 3.570997 4.234803 4.976418 15 H 4.914091 4.216230 2.772550 2.144142 3.453956 16 H 4.872936 4.660422 3.486267 2.137972 2.702754 17 C 3.675672 2.443694 1.345560 2.487220 3.780145 18 H 4.598973 3.453281 2.142339 2.771602 4.216270 19 H 4.043401 2.702541 2.137184 3.486293 4.661597 6 7 8 9 10 6 C 0.000000 7 H 2.184184 0.000000 8 H 3.442704 2.492129 0.000000 9 C 3.672850 5.298842 4.653649 0.000000 10 H 2.130521 4.305997 5.013260 2.638701 0.000000 11 H 1.088624 2.458583 4.305927 4.571584 2.494679 12 O 5.326563 6.241387 5.005657 3.108997 4.979235 13 S 5.219969 5.628624 4.111852 3.807311 5.439073 14 O 5.090729 5.065834 3.759056 4.696003 5.757491 15 H 4.599856 5.996528 4.919291 1.082006 3.720678 16 H 4.042730 5.931110 5.609555 1.080705 2.440209 17 C 4.219024 4.574267 2.642109 2.942768 4.656462 18 H 4.916440 5.559803 3.722449 2.704485 4.917940 19 H 4.876594 4.764733 2.442060 4.022145 5.610102 11 12 13 14 15 11 H 0.000000 12 O 6.248183 0.000000 13 S 6.173434 1.409200 0.000000 14 O 5.936025 2.628791 1.407600 0.000000 15 H 5.560225 2.728058 3.502805 4.630545 0.000000 16 H 4.764326 3.689256 4.608074 5.487771 1.800698 17 C 5.304931 3.346192 2.912330 3.552955 2.704767 18 H 5.998801 3.104293 3.027499 4.019743 2.098414 19 H 5.934346 3.989575 3.230126 3.647173 3.726951 16 17 18 19 16 H 0.000000 17 C 4.023023 0.000000 18 H 3.726079 1.080502 0.000000 19 H 5.102528 1.079729 1.801868 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): 1.5002205 0.6824334 0.5909656 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 329.8025399404 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.127945358019E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-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 -0.000020022 0.000010207 -0.000024879 2 6 0.000030641 0.000023813 -0.000096780 3 6 -0.000059273 0.000051942 -0.000029282 4 6 -0.000142385 0.000056471 0.000000326 5 6 -0.000220614 0.000014545 0.000145119 6 6 -0.000162585 -0.000033451 0.000131308 7 1 0.000005732 0.000006132 -0.000005318 8 1 0.000006774 0.000021767 -0.000022731 9 6 -0.000123765 0.000053752 -0.000084271 10 1 -0.000020201 -0.000018135 0.000028826 11 1 -0.000010003 -0.000009229 0.000025581 12 8 0.000394236 -0.000153189 0.000112534 13 16 0.000361276 -0.000184092 -0.000051571 14 8 0.000093483 0.000028169 -0.000112269 15 1 -0.000018088 0.000006084 -0.000024296 16 1 -0.000013281 0.000000255 -0.000001774 17 6 -0.000083379 0.000105476 0.000007545 18 1 -0.000015755 0.000007292 0.000002827 19 1 -0.000002791 0.000012192 -0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394236 RMS 0.000101447 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032502260 at pt 287 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 8.23760 # 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 -2.536639 -1.208244 -0.284767 2 6 0 -1.453505 -1.372655 0.498909 3 6 0 -0.650720 -0.232019 0.971908 4 6 0 -1.032316 1.116655 0.474992 5 6 0 -2.254592 1.211737 -0.340901 6 6 0 -2.958792 0.122820 -0.704661 7 1 0 -3.130149 -2.053436 -0.631443 8 1 0 -1.126160 -2.362478 0.817588 9 6 0 -0.299853 2.215431 0.723416 10 1 0 -2.555127 2.214009 -0.647556 11 1 0 -3.855283 0.193192 -1.318228 12 8 0 2.315403 1.018448 -0.506384 13 16 0 2.247785 -0.387103 -0.433616 14 8 0 1.863503 -1.459169 -1.260687 15 1 0 0.627075 2.208858 1.281611 16 1 0 -0.562415 3.199214 0.361333 17 6 0 0.380413 -0.432910 1.812555 18 1 0 0.980349 0.365156 2.225655 19 1 0 0.656316 -1.406934 2.187925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467578 1.472835 0.000000 4 C 2.871477 2.524805 1.487099 0.000000 5 C 2.437008 2.833037 2.525926 1.472643 0.000000 6 C 1.458169 2.439450 2.874716 2.467915 1.346834 7 H 1.089397 2.133610 3.469274 3.959114 3.392988 8 H 2.129999 1.090166 2.188313 3.497221 3.923069 9 C 4.212030 3.775669 2.484928 1.343698 2.441552 10 H 3.441479 3.923278 3.497497 2.187065 1.090371 11 H 2.184236 3.394466 3.961661 3.469520 2.134202 12 O 5.343182 4.575222 3.542161 3.489981 4.577073 13 S 4.856660 3.942140 3.225040 3.721011 4.778732 14 O 4.514049 3.755823 3.579343 4.246554 4.993841 15 H 4.913168 4.215291 2.772464 2.144090 3.454099 16 H 4.872443 4.659931 3.486253 2.137938 2.703084 17 C 3.675472 2.443776 1.345466 2.487173 3.779614 18 H 4.598588 3.453301 2.142168 2.771352 4.215299 19 H 4.043346 2.702831 2.137163 3.486276 4.661092 6 7 8 9 10 6 C 0.000000 7 H 2.184219 0.000000 8 H 3.442745 2.492222 0.000000 9 C 3.672654 5.298060 4.652838 0.000000 10 H 2.130559 4.306042 5.013266 2.639286 0.000000 11 H 1.088629 2.458624 4.305958 4.571526 2.494777 12 O 5.353373 6.253491 5.002792 3.128056 5.017107 13 S 5.238505 5.633647 4.105012 3.821304 5.466217 14 O 5.105525 5.068103 3.751437 4.703133 5.778622 15 H 4.599487 5.995303 4.917954 1.082045 3.721307 16 H 4.042669 5.930363 5.608779 1.080682 2.441186 17 C 4.218472 4.574197 2.642528 2.943246 4.655719 18 H 4.915518 5.559567 3.722905 2.705394 4.916624 19 H 4.876085 4.764883 2.442971 4.022509 5.609327 11 12 13 14 15 11 H 0.000000 12 O 6.278337 0.000000 13 S 6.194088 1.409058 0.000000 14 O 5.952993 2.629026 1.407495 0.000000 15 H 5.560001 2.732115 3.508237 4.631032 0.000000 16 H 4.764460 3.713557 4.625024 5.496959 1.800723 17 C 5.304237 3.350837 2.921380 3.563367 2.705861 18 H 5.997667 3.110177 3.040397 4.032705 2.101252 19 H 5.933636 3.986773 3.231921 3.654170 3.727763 16 17 18 19 16 H 0.000000 17 C 4.023344 0.000000 18 H 3.726621 1.080502 0.000000 19 H 5.102779 1.079698 1.801867 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): 1.5021352 0.6785815 0.5874421 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 329.5614465674 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.128448333649E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-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=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-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 -0.000023474 0.000014154 -0.000019178 2 6 0.000024508 0.000021243 -0.000096727 3 6 -0.000052906 0.000044796 -0.000033160 4 6 -0.000127073 0.000054797 -0.000008299 5 6 -0.000202987 0.000014786 0.000142977 6 6 -0.000157830 -0.000033230 0.000132919 7 1 0.000004359 0.000006442 -0.000004655 8 1 0.000005048 0.000022730 -0.000022925 9 6 -0.000101419 0.000038122 -0.000100601 10 1 -0.000017179 -0.000019174 0.000028944 11 1 -0.000007811 -0.000009349 0.000027125 12 8 0.000351909 -0.000140206 0.000120922 13 16 0.000336146 -0.000164731 -0.000036016 14 8 0.000092302 0.000035985 -0.000101886 15 1 -0.000019061 0.000004051 -0.000027767 16 1 -0.000010580 -0.000000464 -0.000003492 17 6 -0.000076524 0.000093222 0.000001166 18 1 -0.000014790 0.000005899 0.000001965 19 1 -0.000002636 0.000010926 -0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351909 RMS 0.000093990 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037936426 at pt 382 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 8.50326 # 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 -2.538472 -1.208880 -0.285833 2 6 0 -1.451526 -1.371593 0.492887 3 6 0 -0.653832 -0.228932 0.969692 4 6 0 -1.039802 1.119218 0.474649 5 6 0 -2.268368 1.212721 -0.332018 6 6 0 -2.969780 0.122217 -0.696399 7 1 0 -3.128504 -2.055402 -0.635155 8 1 0 -1.117399 -2.361280 0.804855 9 6 0 -0.305723 2.218378 0.716242 10 1 0 -2.575597 2.215044 -0.631726 11 1 0 -3.870680 0.191234 -1.303634 12 8 0 2.332076 1.013817 -0.500159 13 16 0 2.255935 -0.391501 -0.434051 14 8 0 1.867785 -1.458168 -1.266112 15 1 0 0.626057 2.212377 1.266401 16 1 0 -0.571819 3.201900 0.356102 17 6 0 0.375734 -0.427268 1.812716 18 1 0 0.971959 0.372447 2.227992 19 1 0 0.654413 -1.400752 2.187353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467491 1.472866 0.000000 4 C 2.871304 2.524676 1.487128 0.000000 5 C 2.437056 2.833087 2.525776 1.472695 0.000000 6 C 1.458221 2.439460 2.874505 2.467829 1.346830 7 H 1.089387 2.133619 3.469226 3.958858 3.392987 8 H 2.130041 1.090158 2.188372 3.496988 3.923098 9 C 4.211344 3.775003 2.484903 1.343648 2.441756 10 H 3.441552 3.923297 3.497248 2.187137 1.090351 11 H 2.184266 3.394440 3.961396 3.469484 2.134216 12 O 5.358037 4.581699 3.552539 3.511541 4.607811 13 S 4.865841 3.945257 3.234759 3.737631 4.801381 14 O 4.520861 3.757578 3.587254 4.257609 5.011382 15 H 4.912095 4.214205 2.772390 2.144051 3.454266 16 H 4.871836 4.659339 3.486235 2.137902 2.703446 17 C 3.675245 2.443886 1.345375 2.487124 3.778985 18 H 4.598157 3.453339 2.142002 2.771112 4.214195 19 H 4.043263 2.703154 2.137139 3.486254 4.660485 6 7 8 9 10 6 C 0.000000 7 H 2.184255 0.000000 8 H 3.442794 2.492335 0.000000 9 C 3.672417 5.297128 4.651874 0.000000 10 H 2.130608 4.306092 5.013267 2.639954 0.000000 11 H 1.088632 2.458671 4.305997 4.571447 2.494896 12 O 5.379882 6.265482 4.999322 3.144611 5.054257 13 S 5.257454 5.639254 4.098084 3.833631 5.493346 14 O 5.120959 5.071262 3.743773 4.708593 5.799877 15 H 4.599065 5.993879 4.916401 1.082093 3.722027 16 H 4.042576 5.929457 5.607853 1.080660 2.442297 17 C 4.217826 4.574121 2.643035 2.943821 4.654833 18 H 4.914467 5.559305 3.723440 2.706533 4.915110 19 H 4.875472 4.765037 2.444020 4.022950 5.608400 11 12 13 14 15 11 H 0.000000 12 O 6.308439 0.000000 13 S 6.215397 1.408932 0.000000 14 O 5.970922 2.629252 1.407397 0.000000 15 H 5.559743 2.732723 3.511156 4.629083 0.000000 16 H 4.764590 3.735438 4.640374 5.504497 1.800752 17 C 5.303416 3.354607 2.929914 3.573255 2.707185 18 H 5.996364 3.115138 3.052652 4.045049 2.104673 19 H 5.932780 3.983393 3.233453 3.660873 3.728761 16 17 18 19 16 H 0.000000 17 C 4.023735 0.000000 18 H 3.727336 1.080501 0.000000 19 H 5.103090 1.079669 1.801866 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): 1.5046581 0.6748168 0.5839939 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 329.3360158663 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.128918341134E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-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 -0.000026608 0.000017653 -0.000013636 2 6 0.000018040 0.000018729 -0.000096973 3 6 -0.000047304 0.000038373 -0.000036609 4 6 -0.000112626 0.000054838 -0.000016263 5 6 -0.000186178 0.000015368 0.000141685 6 6 -0.000153622 -0.000032998 0.000134615 7 1 0.000003051 0.000006601 -0.000004047 8 1 0.000003346 0.000023542 -0.000023114 9 6 -0.000081760 0.000022147 -0.000116119 10 1 -0.000014268 -0.000020046 0.000029124 11 1 -0.000005460 -0.000009470 0.000028763 12 8 0.000313679 -0.000127729 0.000128685 13 16 0.000314018 -0.000147354 -0.000022253 14 8 0.000091669 0.000043148 -0.000092684 15 1 -0.000020715 0.000001944 -0.000031306 16 1 -0.000008162 -0.000001137 -0.000005117 17 6 -0.000070670 0.000081997 -0.000004329 18 1 -0.000013887 0.000004702 0.000001200 19 1 -0.000002544 0.000009693 -0.000001623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314018 RMS 0.000087740 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 = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044300729 at pt 50 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 8.76890 # 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 -2.540729 -1.209386 -0.286664 2 6 0 -1.449688 -1.370610 0.486607 3 6 0 -0.656789 -0.226119 0.967098 4 6 0 -1.046844 1.121520 0.473797 5 6 0 -2.282112 1.213687 -0.322819 6 6 0 -2.981143 0.121757 -0.687497 7 1 0 -3.127561 -2.057071 -0.638512 8 1 0 -1.108796 -2.360160 0.791570 9 6 0 -0.310491 2.220784 0.707595 10 1 0 -2.595957 2.216074 -0.615285 11 1 0 -3.886748 0.189559 -1.287835 12 8 0 2.347851 1.009431 -0.493149 13 16 0 2.264039 -0.395658 -0.434159 14 8 0 1.872286 -1.456780 -1.271448 15 1 0 0.626517 2.215087 1.248922 16 1 0 -0.579879 3.204043 0.349253 17 6 0 0.371160 -0.422058 1.812512 18 1 0 0.963727 0.379208 2.230028 19 1 0 0.652432 -1.395029 2.186458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467380 1.472895 0.000000 4 C 2.871083 2.524512 1.487152 0.000000 5 C 2.437104 2.833142 2.525590 1.472745 0.000000 6 C 1.458278 2.439474 2.874252 2.467720 1.346828 7 H 1.089375 2.133631 3.469162 3.958542 3.392979 8 H 2.130094 1.090146 2.188435 3.496700 3.923126 9 C 4.210532 3.774217 2.484874 1.343599 2.441983 10 H 3.441631 3.923315 3.496944 2.187213 1.090328 11 H 2.184298 3.394412 3.961079 3.469431 2.134233 12 O 5.372523 4.587572 3.561848 3.531501 4.637595 13 S 4.875419 3.948431 3.243995 3.753420 4.823886 14 O 4.528323 3.759480 3.594695 4.267883 5.028947 15 H 4.910854 4.212953 2.772325 2.144025 3.454459 16 H 4.871107 4.658636 3.486210 2.137866 2.703848 17 C 3.674987 2.444026 1.345287 2.487072 3.778247 18 H 4.597671 3.453397 2.141841 2.770878 4.212938 19 H 4.043152 2.703516 2.137112 3.486225 4.659766 6 7 8 9 10 6 C 0.000000 7 H 2.184291 0.000000 8 H 3.442853 2.492471 0.000000 9 C 3.672135 5.296029 4.650740 0.000000 10 H 2.130668 4.306148 5.013263 2.640717 0.000000 11 H 1.088634 2.458725 4.306043 4.571348 2.495041 12 O 5.405914 6.277316 4.995303 3.158472 5.090397 13 S 5.276725 5.645477 4.091173 3.844161 5.520283 14 O 5.136978 5.075374 3.736173 4.712282 5.821134 15 H 4.598582 5.992231 4.914607 1.082151 3.722849 16 H 4.042450 5.928379 5.606760 1.080638 2.443560 17 C 4.217074 4.574040 2.643640 2.944503 4.653786 18 H 4.913271 5.559012 3.724064 2.707920 4.913373 19 H 4.874744 4.765198 2.445223 4.023476 5.607305 11 12 13 14 15 11 H 0.000000 12 O 6.338291 0.000000 13 S 6.237261 1.408822 0.000000 14 O 5.989755 2.629469 1.407303 0.000000 15 H 5.559447 2.729727 3.511443 4.624587 0.000000 16 H 4.764720 3.754673 4.653972 5.510268 1.800786 17 C 5.302453 3.357460 2.937894 3.582574 2.708758 18 H 5.994867 3.119082 3.064168 4.056682 2.108727 19 H 5.931761 3.979468 3.234757 3.667284 3.729958 16 17 18 19 16 H 0.000000 17 C 4.024203 0.000000 18 H 3.728233 1.080500 0.000000 19 H 5.103468 1.079640 1.801866 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): 1.5077909 0.6711568 0.5806417 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 329.1275421479 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000066 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.129361466317E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-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 -0.000029467 0.000020634 -0.000008179 2 6 0.000011328 0.000016313 -0.000097456 3 6 -0.000042406 0.000032681 -0.000039742 4 6 -0.000098946 0.000056441 -0.000023589 5 6 -0.000170218 0.000016190 0.000141060 6 6 -0.000149958 -0.000032556 0.000136413 7 1 0.000001814 0.000006607 -0.000003477 8 1 0.000001702 0.000024122 -0.000023260 9 6 -0.000064805 0.000005885 -0.000130820 10 1 -0.000011507 -0.000020678 0.000029295 11 1 -0.000003013 -0.000009550 0.000030439 12 8 0.000279248 -0.000115951 0.000135995 13 16 0.000294744 -0.000131781 -0.000010027 14 8 0.000091520 0.000049722 -0.000084610 15 1 -0.000022937 -0.000000224 -0.000034816 16 1 -0.000006026 -0.000001792 -0.000006669 17 6 -0.000065566 0.000071730 -0.000009214 18 1 -0.000013011 0.000003705 0.000000514 19 1 -0.000002497 0.000008503 -0.000001858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294744 RMS 0.000082651 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051114512 at pt 101 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.03454 # 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 -2.543425 -1.209755 -0.287236 2 6 0 -1.448035 -1.369718 0.480117 3 6 0 -0.659578 -0.223610 0.964140 4 6 0 -1.053388 1.123539 0.472427 5 6 0 -2.295715 1.214635 -0.313352 6 6 0 -2.992808 0.121453 -0.677990 7 1 0 -3.127373 -2.058421 -0.641471 8 1 0 -1.100459 -2.359134 0.777827 9 6 0 -0.314126 2.222610 0.697494 10 1 0 -2.616035 2.217104 -0.598321 11 1 0 -3.903376 0.188193 -1.270894 12 8 0 2.362615 1.005332 -0.485379 13 16 0 2.272063 -0.399542 -0.433943 14 8 0 1.877000 -1.455001 -1.276670 15 1 0 0.628438 2.216924 1.229228 16 1 0 -0.586532 3.205611 0.340792 17 6 0 0.366712 -0.417327 1.811939 18 1 0 0.955715 0.385381 2.231720 19 1 0 0.650365 -1.389818 2.185257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467246 1.472924 0.000000 4 C 2.870812 2.524309 1.487171 0.000000 5 C 2.437152 2.833201 2.525367 1.472794 0.000000 6 C 1.458338 2.439492 2.873955 2.467587 1.346827 7 H 1.089362 2.133646 3.469081 3.958162 3.392964 8 H 2.130159 1.090131 2.188504 3.496355 3.923153 9 C 4.209584 3.773304 2.484840 1.343547 2.442236 10 H 3.441717 3.923333 3.496583 2.187293 1.090302 11 H 2.184333 3.394381 3.960704 3.469361 2.134254 12 O 5.386567 4.592831 3.570022 3.549711 4.666202 13 S 4.885375 3.951693 3.252707 3.768277 4.846101 14 O 4.536439 3.761573 3.601635 4.277310 5.046432 15 H 4.909431 4.211521 2.772267 2.144010 3.454679 16 H 4.870248 4.657814 3.486181 2.137828 2.704293 17 C 3.674694 2.444199 1.345199 2.487015 3.777390 18 H 4.597127 3.453477 2.141682 2.770647 4.211514 19 H 4.043010 2.703921 2.137082 3.486190 4.658927 6 7 8 9 10 6 C 0.000000 7 H 2.184329 0.000000 8 H 3.442920 2.492632 0.000000 9 C 3.671805 5.294752 4.649424 0.000000 10 H 2.130741 4.306210 5.013254 2.641581 0.000000 11 H 1.088634 2.458786 4.306097 4.571227 2.495212 12 O 5.431289 6.288951 4.990812 3.169526 5.125242 13 S 5.296212 5.652331 4.084396 3.852817 5.546833 14 O 5.153509 5.080486 3.728763 4.714146 5.842249 15 H 4.598032 5.990342 4.912551 1.082220 3.723781 16 H 4.042291 5.927120 5.605489 1.080617 2.444988 17 C 4.216207 4.573952 2.644351 2.945300 4.652565 18 H 4.911914 5.558686 3.724784 2.709567 4.911389 19 H 4.873893 4.765366 2.446593 4.024092 5.606029 11 12 13 14 15 11 H 0.000000 12 O 6.367684 0.000000 13 S 6.259549 1.408728 0.000000 14 O 6.009398 2.629677 1.407215 0.000000 15 H 5.559109 2.723087 3.509065 4.617517 0.000000 16 H 4.764850 3.771108 4.665716 5.514207 1.800825 17 C 5.301336 3.359354 2.945279 3.591273 2.710596 18 H 5.993158 3.121912 3.074839 4.067501 2.113445 19 H 5.930569 3.975027 3.235855 3.673393 3.731362 16 17 18 19 16 H 0.000000 17 C 4.024752 0.000000 18 H 3.729321 1.080500 0.000000 19 H 5.103913 1.079613 1.801868 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): 1.5115225 0.6676181 0.5774048 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 328.9370583207 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.129783343633E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-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 -0.000032118 0.000023045 -0.000002745 2 6 0.000004451 0.000014024 -0.000098043 3 6 -0.000038144 0.000027714 -0.000042674 4 6 -0.000085993 0.000059274 -0.000030308 5 6 -0.000155187 0.000017126 0.000140844 6 6 -0.000146765 -0.000031723 0.000138260 7 1 0.000000656 0.000006467 -0.000002920 8 1 0.000000161 0.000024393 -0.000023324 9 6 -0.000050480 -0.000010440 -0.000144636 10 1 -0.000008961 -0.000021004 0.000029398 11 1 -0.000000562 -0.000009545 0.000032078 12 8 0.000248317 -0.000105001 0.000142942 13 16 0.000278145 -0.000117790 0.000000941 14 8 0.000091787 0.000055699 -0.000077641 15 1 -0.000025537 -0.000002408 -0.000038156 16 1 -0.000004181 -0.000002444 -0.000008134 17 6 -0.000060981 0.000062337 -0.000013724 18 1 -0.000012133 0.000002909 -0.000000104 19 1 -0.000002473 0.000007364 -0.000002054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278145 RMS 0.000078645 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058140787 at pt 101 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.30017 # 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 -2.546564 -1.209983 -0.287527 2 6 0 -1.446611 -1.368925 0.473475 3 6 0 -0.662193 -0.221424 0.960836 4 6 0 -1.059400 1.125264 0.470545 5 6 0 -2.309072 1.215565 -0.303682 6 6 0 -3.004692 0.121314 -0.667929 7 1 0 -3.127978 -2.059440 -0.643984 8 1 0 -1.092494 -2.358213 0.763738 9 6 0 -0.316640 2.223836 0.686006 10 1 0 -2.635658 2.218139 -0.580955 11 1 0 -3.920434 0.187154 -1.252908 12 8 0 2.376285 1.001551 -0.476896 13 16 0 2.279971 -0.403131 -0.433413 14 8 0 1.881915 -1.452840 -1.281755 15 1 0 0.631743 2.217855 1.207454 16 1 0 -0.591770 3.206591 0.330781 17 6 0 0.362419 -0.413108 1.810988 18 1 0 0.947998 0.390925 2.233013 19 1 0 0.648218 -1.385153 2.183754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467086 1.472953 0.000000 4 C 2.870489 2.524068 1.487188 0.000000 5 C 2.437200 2.833267 2.525105 1.472842 0.000000 6 C 1.458403 2.439515 2.873612 2.467428 1.346828 7 H 1.089349 2.133664 3.468984 3.957718 3.392944 8 H 2.130237 1.090111 2.188578 3.495950 3.923179 9 C 4.208496 3.772259 2.484800 1.343494 2.442515 10 H 3.441810 3.923351 3.496163 2.187377 1.090273 11 H 2.184369 3.394345 3.960269 3.469274 2.134279 12 O 5.400109 4.597488 3.577022 3.566073 4.693440 13 S 4.895685 3.955075 3.260870 3.782133 4.867887 14 O 4.545205 3.763902 3.608058 4.285850 5.063732 15 H 4.907818 4.209901 2.772214 2.144004 3.454926 16 H 4.869256 4.656873 3.486146 2.137787 2.704785 17 C 3.674364 2.444405 1.345113 2.486955 3.776410 18 H 4.596520 3.453578 2.141523 2.770414 4.209913 19 H 4.042839 2.704372 2.137047 3.486149 4.657965 6 7 8 9 10 6 C 0.000000 7 H 2.184368 0.000000 8 H 3.442997 2.492818 0.000000 9 C 3.671425 5.293293 4.647920 0.000000 10 H 2.130827 4.306279 5.013238 2.642550 0.000000 11 H 1.088632 2.458853 4.306158 4.571082 2.495410 12 O 5.455843 6.300356 4.985941 3.177761 5.158535 13 S 5.315798 5.659824 4.077872 3.859591 5.572812 14 O 5.170461 5.086623 3.721673 4.714199 5.863077 15 H 4.597413 5.988203 4.910221 1.082301 3.724825 16 H 4.042097 5.925674 5.604036 1.080596 2.446586 17 C 4.215219 4.573857 2.645172 2.946215 4.651163 18 H 4.910389 5.558326 3.725606 2.711477 4.909147 19 H 4.872914 4.765546 2.448136 4.024798 5.604567 11 12 13 14 15 11 H 0.000000 12 O 6.396414 0.000000 13 S 6.282120 1.408651 0.000000 14 O 6.029732 2.629874 1.407133 0.000000 15 H 5.558727 2.712905 3.504093 4.607938 0.000000 16 H 4.764985 3.784692 4.675573 5.516311 1.800872 17 C 5.300057 3.360257 2.952024 3.599301 2.712702 18 H 5.991227 3.123536 3.084560 4.077410 2.118835 19 H 5.929197 3.970092 3.236750 3.679177 3.732974 16 17 18 19 16 H 0.000000 17 C 4.025383 0.000000 18 H 3.730596 1.080499 0.000000 19 H 5.104429 1.079587 1.801873 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): 1.5158283 0.6642142 0.5742988 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 328.7651432680 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.130188983698E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-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 -0.000034640 0.000024859 0.000002680 2 6 -0.000002486 0.000011897 -0.000098572 3 6 -0.000034477 0.000023424 -0.000045491 4 6 -0.000073798 0.000062844 -0.000036457 5 6 -0.000141194 0.000018032 0.000140741 6 6 -0.000143953 -0.000030360 0.000140085 7 1 -0.000000418 0.000006203 -0.000002349 8 1 -0.000001245 0.000024309 -0.000023268 9 6 -0.000038640 -0.000026419 -0.000157399 10 1 -0.000006687 -0.000020983 0.000029377 11 1 0.000001790 -0.000009419 0.000033596 12 8 0.000220594 -0.000095097 0.000149548 13 16 0.000263983 -0.000105124 0.000010804 14 8 0.000092428 0.000061148 -0.000071651 15 1 -0.000028276 -0.000004538 -0.000041158 16 1 -0.000002614 -0.000003104 -0.000009505 17 6 -0.000056689 0.000053729 -0.000018068 18 1 -0.000011224 0.000002310 -0.000000670 19 1 -0.000002452 0.000006289 -0.000002245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263983 RMS 0.000075608 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 = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064854449 at pt 101 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 9.56581 # 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 -2.550144 -1.210068 -0.287518 2 6 0 -1.445453 -1.368236 0.466747 3 6 0 -0.664629 -0.219569 0.957210 4 6 0 -1.064864 1.126692 0.468171 5 6 0 -2.322089 1.216479 -0.293881 6 6 0 -3.016709 0.121344 -0.657383 7 1 0 -3.129400 -2.060126 -0.646009 8 1 0 -1.085001 -2.357404 0.749434 9 6 0 -0.318094 2.224463 0.673249 10 1 0 -2.654671 2.219183 -0.563323 11 1 0 -3.937783 0.186449 -1.234004 12 8 0 2.388816 0.998105 -0.467763 13 16 0 2.287740 -0.406414 -0.432585 14 8 0 1.887016 -1.450316 -1.286690 15 1 0 0.636294 2.217876 1.183812 16 1 0 -0.595645 3.206989 0.319337 17 6 0 0.358317 -0.409418 1.809642 18 1 0 0.940655 0.395822 2.233846 19 1 0 0.646018 -1.381052 2.181944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466902 1.472982 0.000000 4 C 2.870117 2.523790 1.487201 0.000000 5 C 2.437249 2.833337 2.524805 1.472889 0.000000 6 C 1.458472 2.439541 2.873223 2.467244 1.346830 7 H 1.089335 2.133685 3.468869 3.957211 3.392917 8 H 2.130327 1.090087 2.188657 3.495488 3.923205 9 C 4.207270 3.771083 2.484756 1.343437 2.442820 10 H 3.441911 3.923369 3.495683 2.187465 1.090240 11 H 2.184408 3.394305 3.959774 3.469168 2.134306 12 O 5.413117 4.601575 3.582848 3.580560 4.719168 13 S 4.906325 3.958615 3.268474 3.794961 4.889125 14 O 4.554608 3.766515 3.613962 4.293496 5.080752 15 H 4.906016 4.208094 2.772163 2.144006 3.455199 16 H 4.868134 4.655812 3.486107 2.137744 2.705323 17 C 3.673998 2.444644 1.345028 2.486890 3.775305 18 H 4.595850 3.453701 2.141364 2.770177 4.208133 19 H 4.042639 2.704869 2.137010 3.486103 4.656881 6 7 8 9 10 6 C 0.000000 7 H 2.184408 0.000000 8 H 3.443083 2.493031 0.000000 9 C 3.670996 5.291652 4.646230 0.000000 10 H 2.130926 4.306354 5.013216 2.643620 0.000000 11 H 1.088627 2.458927 4.306226 4.570915 2.495636 12 O 5.479449 6.311517 4.980804 3.183272 5.190079 13 S 5.335376 5.667955 4.071721 3.864551 5.598059 14 O 5.187741 5.093797 3.715036 4.712523 5.883486 15 H 4.596724 5.985816 4.907619 1.082393 3.725980 16 H 4.041872 5.924044 5.602403 1.080576 2.448353 17 C 4.214109 4.573754 2.646102 2.947244 4.649580 18 H 4.908693 5.557930 3.726528 2.713639 4.906645 19 H 4.871810 4.765736 2.449852 4.025594 5.602921 11 12 13 14 15 11 H 0.000000 12 O 6.424310 0.000000 13 S 6.304831 1.408590 0.000000 14 O 6.050625 2.630059 1.407056 0.000000 15 H 5.558301 2.699421 3.496700 4.596011 0.000000 16 H 4.765125 3.795484 4.683585 5.516649 1.800926 17 C 5.298614 3.360152 2.958085 3.606613 2.715070 18 H 5.989072 3.123877 3.093231 4.086319 2.124873 19 H 5.927646 3.964678 3.237426 3.684602 3.734788 16 17 18 19 16 H 0.000000 17 C 4.026096 0.000000 18 H 3.732053 1.080499 0.000000 19 H 5.105012 1.079561 1.801884 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): 1.5206725 0.6609526 0.5713332 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 328.6117875820 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_IRC_pm6_trial1.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.130582601099E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-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 -0.000037106 0.000026085 0.000008113 2 6 -0.000009396 0.000009971 -0.000098861 3 6 -0.000031377 0.000019731 -0.000048259 4 6 -0.000062489 0.000066547 -0.000042071 5 6 -0.000128331 0.000018773 0.000140440 6 6 -0.000141420 -0.000028386 0.000141819 7 1 -0.000001399 0.000005847 -0.000001750 8 1 -0.000002491 0.000023856 -0.000023068 9 6 -0.000029073 -0.000041520 -0.000168874 10 1 -0.000004714 -0.000020611 0.000029169 11 1 0.000003954 -0.000009154 0.000034904 12 8 0.000195831 -0.000086371 0.000155729 13 16 0.000252008 -0.000093539 0.000019719 14 8 0.000093383 0.000066069 -0.000066534 15 1 -0.000030890 -0.000006529 -0.000043643 16 1 -0.000001319 -0.000003759 -0.000010759 17 6 -0.000052484 0.000045819 -0.000022422 18 1 -0.000010268 0.000001874 -0.000001201 19 1 -0.000002424 0.000005297 -0.000002450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252008 RMS 0.000073385 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070777862 at pt 101 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 9.83146 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83146 2 -0.00761 -9.56581 3 -0.00757 -9.30017 4 -0.00753 -9.03454 5 -0.00748 -8.76890 6 -0.00744 -8.50326 7 -0.00739 -8.23760 8 -0.00733 -7.97193 9 -0.00727 -7.70624 10 -0.00721 -7.44054 11 -0.00714 -7.17483 12 -0.00706 -6.90911 13 -0.00698 -6.64338 14 -0.00689 -6.37764 15 -0.00679 -6.11190 16 -0.00667 -5.84616 17 -0.00655 -5.58042 18 -0.00642 -5.31468 19 -0.00627 -5.04894 20 -0.00611 -4.78320 21 -0.00594 -4.51746 22 -0.00574 -4.25172 23 -0.00553 -3.98598 24 -0.00529 -3.72024 25 -0.00503 -3.45450 26 -0.00474 -3.18876 27 -0.00442 -2.92302 28 -0.00407 -2.65728 29 -0.00369 -2.39153 30 -0.00327 -2.12579 31 -0.00282 -1.86006 32 -0.00235 -1.59432 33 -0.00185 -1.32858 34 -0.00135 -1.06284 35 -0.00087 -0.79711 36 -0.00044 -0.53140 37 -0.00013 -0.26571 38 0.00000 0.00000 39 -0.00017 0.26571 40 -0.00080 0.53136 41 -0.00206 0.79705 42 -0.00415 1.06277 43 -0.00720 1.32850 44 -0.01125 1.59424 45 -0.01620 1.85999 46 -0.02184 2.12574 47 -0.02791 2.39150 48 -0.03411 2.65724 49 -0.04013 2.92298 50 -0.04570 3.18867 51 -0.05052 3.45422 52 -0.05443 3.71941 53 -0.05740 3.98396 54 -0.05962 4.24830 55 -0.06130 4.51282 56 -0.06262 4.77737 57 -0.06369 5.04231 58 -0.06461 5.30763 59 -0.06542 5.57311 60 -0.06613 5.83866 61 -0.06676 6.10423 62 -0.06732 6.36982 63 -0.06783 6.63542 64 -0.06828 6.90104 65 -0.06870 7.16669 66 -0.06907 7.43237 67 -0.06941 7.69806 68 -0.06971 7.96378 69 -0.06999 8.22950 70 -0.07024 8.49524 71 -0.07047 8.76099 72 -0.07067 9.02675 73 -0.07085 9.29251 74 -0.07101 9.55827 75 -0.07115 9.82404 76 -0.07127 10.08980 77 -0.07138 10.35557 78 -0.07147 10.62132 79 -0.07155 10.88708 80 -0.07161 11.15282 81 -0.07167 11.41857 82 -0.07172 11.68432 83 -0.07176 11.95006 84 -0.07180 12.21582 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 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 -2.550144 -1.210068 -0.287518 2 6 0 -1.445453 -1.368236 0.466747 3 6 0 -0.664629 -0.219569 0.957210 4 6 0 -1.064864 1.126692 0.468171 5 6 0 -2.322089 1.216479 -0.293881 6 6 0 -3.016709 0.121344 -0.657383 7 1 0 -3.129400 -2.060126 -0.646009 8 1 0 -1.085001 -2.357404 0.749434 9 6 0 -0.318094 2.224463 0.673249 10 1 0 -2.654671 2.219183 -0.563323 11 1 0 -3.937783 0.186449 -1.234004 12 8 0 2.388816 0.998105 -0.467763 13 16 0 2.287740 -0.406414 -0.432585 14 8 0 1.887016 -1.450316 -1.286690 15 1 0 0.636294 2.217876 1.183812 16 1 0 -0.595645 3.206989 0.319337 17 6 0 0.358317 -0.409418 1.809642 18 1 0 0.940655 0.395822 2.233846 19 1 0 0.646018 -1.381052 2.181944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466902 1.472982 0.000000 4 C 2.870117 2.523790 1.487201 0.000000 5 C 2.437249 2.833337 2.524805 1.472889 0.000000 6 C 1.458472 2.439541 2.873223 2.467244 1.346830 7 H 1.089335 2.133685 3.468869 3.957211 3.392917 8 H 2.130327 1.090087 2.188657 3.495488 3.923205 9 C 4.207270 3.771083 2.484756 1.343437 2.442820 10 H 3.441911 3.923369 3.495683 2.187465 1.090240 11 H 2.184408 3.394305 3.959774 3.469168 2.134306 12 O 5.413117 4.601575 3.582848 3.580560 4.719168 13 S 4.906325 3.958615 3.268474 3.794961 4.889125 14 O 4.554608 3.766515 3.613962 4.293496 5.080752 15 H 4.906016 4.208094 2.772163 2.144006 3.455199 16 H 4.868134 4.655812 3.486107 2.137744 2.705323 17 C 3.673998 2.444644 1.345028 2.486890 3.775305 18 H 4.595850 3.453701 2.141364 2.770177 4.208133 19 H 4.042639 2.704869 2.137010 3.486103 4.656881 6 7 8 9 10 6 C 0.000000 7 H 2.184408 0.000000 8 H 3.443083 2.493031 0.000000 9 C 3.670996 5.291652 4.646230 0.000000 10 H 2.130926 4.306354 5.013216 2.643620 0.000000 11 H 1.088627 2.458927 4.306226 4.570915 2.495636 12 O 5.479449 6.311517 4.980804 3.183272 5.190079 13 S 5.335376 5.667955 4.071721 3.864551 5.598059 14 O 5.187741 5.093797 3.715036 4.712523 5.883486 15 H 4.596724 5.985816 4.907619 1.082393 3.725980 16 H 4.041872 5.924044 5.602403 1.080576 2.448353 17 C 4.214109 4.573754 2.646102 2.947244 4.649580 18 H 4.908693 5.557930 3.726528 2.713639 4.906645 19 H 4.871810 4.765736 2.449852 4.025594 5.602921 11 12 13 14 15 11 H 0.000000 12 O 6.424310 0.000000 13 S 6.304831 1.408590 0.000000 14 O 6.050625 2.630059 1.407056 0.000000 15 H 5.558301 2.699421 3.496700 4.596011 0.000000 16 H 4.765125 3.795484 4.683585 5.516649 1.800926 17 C 5.298614 3.360152 2.958085 3.606613 2.715070 18 H 5.989072 3.123877 3.093231 4.086319 2.124873 19 H 5.927646 3.964678 3.237426 3.684602 3.734788 16 17 18 19 16 H 0.000000 17 C 4.026096 0.000000 18 H 3.732053 1.080499 0.000000 19 H 5.105012 1.079561 1.801884 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): 1.5206725 0.6609526 0.5713332 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22046 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110235 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194932 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901486 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984096 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148146 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155991 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853630 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843952 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.317296 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849569 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850885 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.582264 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.855094 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.571773 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834799 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843924 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.428337 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834479 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 O 0.000000 13 S 0.000000 14 O 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839114 Mulliken charges: 1 1 C -0.110235 2 C -0.194932 3 C 0.098514 4 C 0.015904 5 C -0.148146 6 C -0.155991 7 H 0.146370 8 H 0.156048 9 C -0.317296 10 H 0.150431 11 H 0.149115 12 O -0.582264 13 S 1.144906 14 O -0.571773 15 H 0.165201 16 H 0.156076 17 C -0.428337 18 H 0.165521 19 H 0.160886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036136 2 C -0.038884 3 C 0.098514 4 C 0.015904 5 C 0.002285 6 C -0.006876 9 C 0.003981 12 O -0.582264 13 S 1.144906 14 O -0.571773 17 C -0.101929 APT charges: 1 1 C -0.110235 2 C -0.194932 3 C 0.098514 4 C 0.015904 5 C -0.148146 6 C -0.155991 7 H 0.146370 8 H 0.156048 9 C -0.317296 10 H 0.150431 11 H 0.149115 12 O -0.582264 13 S 1.144906 14 O -0.571773 15 H 0.165201 16 H 0.156076 17 C -0.428337 18 H 0.165521 19 H 0.160886 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036136 2 C -0.038884 3 C 0.098514 4 C 0.015904 5 C 0.002285 6 C -0.006876 9 C 0.003981 12 O -0.582264 13 S 1.144906 14 O -0.571773 17 C -0.101929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2629 Z= 1.4869 Tot= 1.5154 N-N= 3.286117875820D+02 E-N=-5.858638739349D+02 KE=-3.419243291807D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.540 17.860 120.046 34.991 10.027 44.921 This type of calculation cannot be archived. THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 3 hours 5 minutes 47.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 18:12:11 2017.