Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1724. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.7191 -1.139 -0.45137 C -1.56615 -1.55522 0.12439 C -0.58488 -0.60676 0.64626 C -0.88515 0.81522 0.51391 C -2.12997 1.1977 -0.14327 C -3.01042 0.27229 -0.59299 H 0.88886 -2.09644 1.12534 H -3.45842 -1.84804 -0.82435 H -1.33794 -2.61446 0.23574 C 0.63122 -1.04514 1.10555 C 0.04344 1.76507 0.85154 H -2.32699 2.26529 -0.24777 H -3.94727 0.55408 -1.06833 H 0.86758 1.59159 1.53389 O 1.45943 1.1867 -0.55355 S 1.98399 -0.16843 -0.60393 O 3.25497 -0.65132 -0.16777 H -0.06564 2.80473 0.56553 H 1.24692 -0.46985 1.78917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719102 -1.139003 -0.451365 2 6 0 -1.566149 -1.555216 0.124394 3 6 0 -0.584876 -0.606764 0.646259 4 6 0 -0.885153 0.815219 0.513913 5 6 0 -2.129973 1.197699 -0.143273 6 6 0 -3.010423 0.272292 -0.592994 7 1 0 0.888859 -2.096441 1.125339 8 1 0 -3.458424 -1.848043 -0.824347 9 1 0 -1.337942 -2.614459 0.235739 10 6 0 0.631216 -1.045136 1.105552 11 6 0 0.043435 1.765074 0.851542 12 1 0 -2.326994 2.265291 -0.247767 13 1 0 -3.947267 0.554076 -1.068326 14 1 0 0.867581 1.591589 1.533894 15 8 0 1.459426 1.186696 -0.553548 16 16 0 1.983993 -0.168430 -0.603930 17 8 0 3.254971 -0.651321 -0.167767 18 1 0 -0.065644 2.804729 0.565531 19 1 0 1.246918 -0.469853 1.789172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354264 0.000000 3 C 2.458247 1.461096 0.000000 4 C 2.848528 2.496887 1.459355 0.000000 5 C 2.429438 2.822780 2.503352 1.458685 0.000000 6 C 1.447992 2.437285 2.862126 2.456987 1.354186 7 H 4.052168 2.705897 2.149546 3.463917 4.644791 8 H 1.090161 2.136952 3.458429 3.937719 3.391930 9 H 2.134639 1.089253 2.183226 3.470604 3.911970 10 C 3.695596 2.459932 1.371860 2.471909 3.770151 11 C 4.214599 3.760828 2.462221 1.370581 2.456679 12 H 3.432844 3.913268 3.476055 2.182148 1.090637 13 H 2.180722 3.397266 3.948800 3.456619 2.138348 14 H 4.925615 4.220440 2.780339 2.171448 3.457364 15 O 4.783243 4.139057 2.972407 2.602791 3.612787 16 S 4.804622 3.880353 2.890363 3.232513 4.359269 17 O 6.000651 4.913815 3.925436 4.444778 5.693601 18 H 4.860858 4.631980 3.451725 2.152303 2.710425 19 H 4.604029 3.444248 2.163438 2.797038 4.233021 6 7 8 9 10 6 C 0.000000 7 H 4.875240 0.000000 8 H 2.179461 4.770938 0.000000 9 H 3.437633 2.453237 2.491510 0.000000 10 C 4.228736 1.082596 4.592856 2.664007 0.000000 11 C 3.693390 3.962449 5.303417 4.633328 2.882237 12 H 2.135018 5.590334 4.304892 5.002396 4.641272 13 H 1.087667 5.935109 2.463467 4.306829 5.314671 14 H 4.615529 3.710652 6.008884 4.923452 2.681728 15 O 4.562591 3.731380 5.785173 4.785083 2.901658 16 S 5.013836 2.811924 5.699964 4.209911 2.349670 17 O 6.347365 3.059245 6.850760 5.011145 2.942876 18 H 4.053041 5.024533 5.923766 5.576298 3.949519 19 H 4.934617 1.792950 5.556090 3.700539 1.085069 11 12 13 14 15 11 C 0.000000 12 H 2.660382 0.000000 13 H 4.591090 2.495367 0.000000 14 H 1.083936 3.719341 5.570525 0.000000 15 O 2.076976 3.948904 5.467864 2.207178 0.000000 16 S 3.102032 4.963311 5.993123 2.985688 1.453986 17 O 4.146314 6.298520 7.357732 3.691331 2.598291 18 H 1.083782 2.462956 4.775136 1.811172 2.489218 19 H 2.705997 4.939937 6.016085 2.111541 2.877091 16 17 18 19 16 S 0.000000 17 O 1.427868 0.000000 18 H 3.795830 4.848556 0.000000 19 H 2.522117 2.809772 3.734033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112932 0.6908266 0.5919345 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 337.3138022286 Hartrees. Integral buffers will 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) = -0.372774029910E-02 A.U. after 21 cycles NFock= 20 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-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 -- -1.16874 -1.10167 -1.08057 -1.01844 -0.99241 Alpha occ. eigenvalues -- -0.90566 -0.84890 -0.77588 -0.74769 -0.71679 Alpha occ. eigenvalues -- -0.63685 -0.61352 -0.59374 -0.56143 -0.54491 Alpha occ. eigenvalues -- -0.54018 -0.53150 -0.51862 -0.51310 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45779 -0.44370 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40140 -0.38037 -0.34389 -0.31282 Alpha virt. eigenvalues -- -0.03879 -0.01316 0.02280 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10090 0.13866 0.14013 0.15609 Alpha virt. eigenvalues -- 0.16551 0.17960 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20569 0.20985 0.21088 0.21237 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23448 0.27917 0.28858 Alpha virt. eigenvalues -- 0.29447 0.29981 0.33102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055103 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259796 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142670 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069735 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221175 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.823326 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858734 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839418 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543460 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089045 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856686 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845517 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852431 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638725 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801903 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633092 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852237 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 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821445 Mulliken charges: 1 1 C -0.055103 2 C -0.259796 3 C 0.204500 4 C -0.142670 5 C -0.069735 6 C -0.221175 7 H 0.176674 8 H 0.141266 9 H 0.160582 10 C -0.543460 11 C -0.089045 12 H 0.143314 13 H 0.154483 14 H 0.147569 15 O -0.638725 16 S 1.198097 17 O -0.633092 18 H 0.147763 19 H 0.178555 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086163 2 C -0.099214 3 C 0.204500 4 C -0.142670 5 C 0.073579 6 C -0.066693 10 C -0.188231 11 C 0.206287 15 O -0.638725 16 S 1.198097 17 O -0.633092 APT charges: 1 1 C -0.055103 2 C -0.259796 3 C 0.204500 4 C -0.142670 5 C -0.069735 6 C -0.221175 7 H 0.176674 8 H 0.141266 9 H 0.160582 10 C -0.543460 11 C -0.089045 12 H 0.143314 13 H 0.154483 14 H 0.147569 15 O -0.638725 16 S 1.198097 17 O -0.633092 18 H 0.147763 19 H 0.178555 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086163 2 C -0.099214 3 C 0.204500 4 C -0.142670 5 C 0.073579 6 C -0.066693 10 C -0.188231 11 C 0.206287 15 O -0.638725 16 S 1.198097 17 O -0.633092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8180 Y= 0.5594 Z= -0.3811 Tot= 2.8982 N-N= 3.373138022286D+02 E-N=-6.031446811687D+02 KE=-3.430464216580D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.268 -14.944 106.604 18.809 -1.831 37.931 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 0.000002630 -0.000002500 0.000001773 2 6 -0.000003907 -0.000002595 -0.000004676 3 6 0.000027167 -0.000003920 -0.000005458 4 6 0.000006176 0.000021879 0.000015456 5 6 -0.000003975 -0.000003159 -0.000004035 6 6 0.000002562 0.000004202 0.000000699 7 1 0.000010600 0.000012574 -0.000015105 8 1 -0.000000150 -0.000000200 -0.000000077 9 1 0.000000292 0.000000042 -0.000000134 10 6 -0.000008100 0.000012131 -0.000003973 11 6 0.000008471 -0.000001497 -0.000006410 12 1 -0.000000193 0.000000189 0.000000049 13 1 -0.000000443 0.000000153 0.000000291 14 1 -0.000007536 -0.000000509 0.000000785 15 8 -0.000002030 -0.000025087 0.000009768 16 16 -0.000020997 -0.000005255 0.000033017 17 8 -0.000008867 0.000000310 -0.000000771 18 1 -0.000008247 -0.000003780 -0.000005205 19 1 0.000006547 -0.000002979 -0.000015996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033017 RMS 0.000009688 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 0.2695 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 -2.766312 -1.139152 -0.433831 2 6 0 -1.614643 -1.555074 0.141374 3 6 0 -0.632260 -0.606974 0.667577 4 6 0 -0.933983 0.819478 0.535460 5 6 0 -2.180333 1.199204 -0.125703 6 6 0 -3.058336 0.273904 -0.575761 7 1 0 0.833706 -2.098488 1.157270 8 1 0 -3.506162 -1.847199 -0.807496 9 1 0 -1.385751 -2.614290 0.252457 10 6 0 0.573064 -1.048101 1.138020 11 6 0 -0.020503 1.771670 0.885332 12 1 0 -2.377228 2.266848 -0.230560 13 1 0 -3.995075 0.553841 -1.052564 14 1 0 0.821271 1.594734 1.544775 15 8 0 1.424304 1.184839 -0.547902 16 16 0 1.942562 -0.165448 -0.591761 17 8 0 3.208444 -0.653050 -0.150571 18 1 0 -0.133797 2.813084 0.608862 19 1 0 1.201415 -0.465772 1.803852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352846 0.000000 3 C 2.459774 1.463167 0.000000 4 C 2.851874 2.501419 1.463987 0.000000 5 C 2.430272 2.824425 2.507608 1.461067 0.000000 6 C 1.449880 2.437969 2.864905 2.458728 1.352635 7 H 4.051179 2.705874 2.147899 3.467837 4.648141 8 H 1.090108 2.136244 3.460247 3.940914 3.391642 9 H 2.133769 1.089344 2.183893 3.474903 3.913707 10 C 3.691943 2.456906 1.367011 2.474292 3.772078 11 C 4.213376 3.763240 2.465686 1.365109 2.452503 12 H 3.434173 3.914966 3.480002 2.182802 1.090700 13 H 2.181494 3.396979 3.951569 3.458709 2.137488 14 H 4.925421 4.221908 2.780243 2.168100 3.457827 15 O 4.793247 4.149388 2.986208 2.620817 3.629307 16 S 4.811085 3.888734 2.900101 3.242718 4.367808 17 O 6.001186 4.915388 3.927148 4.449570 5.698278 18 H 4.861843 4.635974 3.456690 2.149453 2.707860 19 H 4.604728 3.446824 2.161810 2.796535 4.234565 6 7 8 9 10 6 C 0.000000 7 H 4.876436 0.000000 8 H 2.180213 4.770524 0.000000 9 H 3.438772 2.451678 2.491601 0.000000 10 C 4.227507 1.082413 4.589519 2.659723 0.000000 11 C 3.688702 3.972624 5.302046 4.636925 2.892625 12 H 2.134220 5.593954 4.304966 5.004182 4.643934 13 H 1.087743 5.935936 2.462537 4.306821 5.313453 14 H 4.614393 3.713517 6.008891 4.925132 2.685449 15 O 4.574346 3.746553 5.793975 4.792741 2.924546 16 S 5.020186 2.832899 5.706437 4.217487 2.376288 17 O 6.349217 3.072315 6.851530 5.011538 2.960026 18 H 4.050148 5.035906 5.924285 5.581290 3.960860 19 H 4.935094 1.794169 5.557766 3.703563 1.085018 11 12 13 14 15 11 C 0.000000 12 H 2.654161 0.000000 13 H 4.586476 2.495498 0.000000 14 H 1.083862 3.719402 5.570172 0.000000 15 O 2.118017 3.965236 5.479280 2.216069 0.000000 16 S 3.128555 4.970625 5.998771 2.986691 1.446994 17 O 4.168748 6.303327 7.359406 3.691250 2.592077 18 H 1.083427 2.456825 4.772210 1.808995 2.533172 19 H 2.709780 4.940924 6.016829 2.111236 2.881830 16 17 18 19 16 S 0.000000 17 O 1.426485 0.000000 18 H 3.824188 4.874566 0.000000 19 H 2.525561 2.807670 3.736534 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): 1.9973371 0.6881683 0.5905148 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 336.9604897672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.090159 0.002139 0.034690 Rot= 1.000000 -0.000041 0.000020 -0.000029 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) = -0.387104193754E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.75D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=3.99D-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 -0.000075514 0.000006415 -0.000122274 2 6 0.000051378 -0.000056788 -0.000020799 3 6 -0.000361035 0.000068166 0.000131117 4 6 -0.000479311 -0.000049916 0.000225571 5 6 -0.000128961 0.000078661 0.000055404 6 6 -0.000087663 -0.000125468 -0.000125158 7 1 -0.000077891 -0.000021056 0.000141944 8 1 0.000001413 -0.000001452 -0.000015738 9 1 -0.000000349 -0.000007276 -0.000016690 10 6 -0.000579329 -0.000317991 0.001381977 11 6 -0.000916153 0.000625321 0.001405304 12 1 -0.000022775 0.000002554 -0.000011777 13 1 0.000000774 -0.000011955 -0.000024630 14 1 -0.000172012 0.000089323 -0.000071527 15 8 0.001262731 0.000142156 -0.001502966 16 16 0.001723134 0.000017136 -0.001539282 17 8 0.000151853 -0.000419253 -0.000116257 18 1 -0.000215852 0.000046521 0.000261545 19 1 -0.000074438 -0.000065096 -0.000035763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723134 RMS 0.000524881 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 = 0.000003332 at pt 18 Maximum DWI gradient std dev = 0.071943942 at pt 20 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 0.26932 # 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 -2.766132 -1.140265 -0.434912 2 6 0 -1.615440 -1.555772 0.140279 3 6 0 -0.632983 -0.607732 0.670617 4 6 0 -0.936271 0.822117 0.539032 5 6 0 -2.183443 1.199489 -0.125762 6 6 0 -3.058955 0.273949 -0.577003 7 1 0 0.824813 -2.101128 1.173355 8 1 0 -3.505909 -1.847736 -0.809666 9 1 0 -1.385665 -2.614946 0.250625 10 6 0 0.562894 -1.051280 1.152645 11 6 0 -0.035875 1.776914 0.900658 12 1 0 -2.380501 2.267090 -0.231239 13 1 0 -3.995196 0.552345 -1.055842 14 1 0 0.820028 1.598044 1.540229 15 8 0 1.436213 1.183246 -0.560524 16 16 0 1.949381 -0.163928 -0.598309 17 8 0 3.209866 -0.656850 -0.151605 18 1 0 -0.156619 2.820435 0.636516 19 1 0 1.201268 -0.463321 1.803097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351881 0.000000 3 C 2.460916 1.464670 0.000000 4 C 2.854453 2.504921 1.467572 0.000000 5 C 2.430956 2.825751 2.510815 1.462805 0.000000 6 C 1.451184 2.438464 2.866924 2.460043 1.351579 7 H 4.050268 2.705457 2.146660 3.471188 4.650955 8 H 1.090058 2.135769 3.461582 3.943367 3.391493 9 H 2.133151 1.089413 2.184452 3.478295 3.915103 10 C 3.689264 2.454493 1.363528 2.476617 3.773944 11 C 4.212835 3.765634 2.469007 1.361295 2.449287 12 H 3.435151 3.916327 3.483068 2.183360 1.090747 13 H 2.181990 3.396778 3.953595 3.460264 2.136889 14 H 4.925450 4.223496 2.780812 2.165420 3.457631 15 O 4.803560 4.160040 3.000814 2.639719 3.645708 16 S 4.818298 3.897524 2.911312 3.254661 4.377492 17 O 6.002208 4.916995 3.930134 4.455870 5.703897 18 H 4.862578 4.639569 3.461274 2.147239 2.704912 19 H 4.605127 3.448515 2.160519 2.796298 4.235765 6 7 8 9 10 6 C 0.000000 7 H 4.877335 0.000000 8 H 2.180698 4.769878 0.000000 9 H 3.439561 2.449827 2.491639 0.000000 10 C 4.226784 1.082226 4.586956 2.656232 0.000000 11 C 3.685295 3.981753 5.301361 4.640356 2.901844 12 H 2.133651 5.597164 4.304987 5.005613 4.646534 13 H 1.087814 5.936559 2.461786 4.306767 5.312740 14 H 4.613286 3.717323 6.009088 4.927214 2.689843 15 O 4.586243 3.763942 5.802887 4.800752 2.948006 16 S 5.027486 2.855904 5.713149 4.225009 2.403243 17 O 6.351808 3.087059 6.852218 5.011470 2.977097 18 H 4.047317 5.047097 5.924611 5.585949 3.971682 19 H 4.935377 1.794632 5.558836 3.705655 1.084576 11 12 13 14 15 11 C 0.000000 12 H 2.649289 0.000000 13 H 4.582978 2.495509 0.000000 14 H 1.083335 3.718750 5.569511 0.000000 15 O 2.157438 3.981262 5.490317 2.228207 0.000000 16 S 3.155156 4.979203 6.005030 2.992211 1.442099 17 O 4.191097 6.309355 7.361570 3.695697 2.588245 18 H 1.083183 2.450478 4.768961 1.806868 2.578838 19 H 2.713590 4.941936 6.017338 2.112740 2.890171 16 17 18 19 16 S 0.000000 17 O 1.425250 0.000000 18 H 3.855703 4.903658 0.000000 19 H 2.532994 2.809409 3.740029 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): 1.9829045 0.6852750 0.5889620 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 336.5785837277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000380 0.000096 0.000328 Rot= 1.000000 -0.000050 0.000035 -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) = -0.422776217039E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-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 -0.000041965 -0.000073487 -0.000187726 2 6 -0.000019670 -0.000079027 -0.000085113 3 6 -0.000354548 0.000029783 0.000335597 4 6 -0.000538216 0.000120207 0.000423104 5 6 -0.000334199 0.000067617 0.000064700 6 6 -0.000119846 -0.000101581 -0.000189013 7 1 -0.000124881 -0.000038138 0.000223964 8 1 0.000004475 -0.000005238 -0.000028128 9 1 0.000000879 -0.000007643 -0.000023064 10 6 -0.001155564 -0.000415340 0.002053817 11 6 -0.001748836 0.000806624 0.002084804 12 1 -0.000038962 0.000001825 -0.000009111 13 1 0.000001161 -0.000018663 -0.000039084 14 1 -0.000130928 0.000088001 -0.000062203 15 8 0.002049677 -0.000005124 -0.002298742 16 16 0.002644838 0.000328494 -0.002440442 17 8 0.000258685 -0.000718262 -0.000191048 18 1 -0.000286086 0.000048451 0.000369620 19 1 -0.000066012 -0.000028501 -0.000001933 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644838 RMS 0.000818979 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 = 0.000002073 at pt 14 Maximum DWI gradient std dev = 0.038936424 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 0.53863 # 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 -2.766007 -1.141326 -0.436216 2 6 0 -1.616234 -1.556349 0.139301 3 6 0 -0.634167 -0.608243 0.673753 4 6 0 -0.938973 0.824453 0.542665 5 6 0 -2.186695 1.199685 -0.125527 6 6 0 -3.059700 0.273803 -0.578344 7 1 0 0.814958 -2.103577 1.191035 8 1 0 -3.505410 -1.848395 -0.812325 9 1 0 -1.385483 -2.615463 0.248751 10 6 0 0.552794 -1.054015 1.167489 11 6 0 -0.050618 1.781762 0.915689 12 1 0 -2.384043 2.267211 -0.231592 13 1 0 -3.995292 0.550797 -1.059400 14 1 0 0.817753 1.601564 1.537140 15 8 0 1.447894 1.182231 -0.573090 16 16 0 1.956532 -0.162444 -0.605088 17 8 0 3.211432 -0.661048 -0.152663 18 1 0 -0.179662 2.827344 0.664848 19 1 0 1.199897 -0.461043 1.803944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351089 0.000000 3 C 2.461900 1.465947 0.000000 4 C 2.856668 2.507908 1.470615 0.000000 5 C 2.431556 2.826886 2.513523 1.464271 0.000000 6 C 1.452255 2.438864 2.868616 2.461170 1.350718 7 H 4.049344 2.704866 2.145593 3.474193 4.653472 8 H 1.090010 2.135385 3.462722 3.945468 3.391386 9 H 2.132628 1.089471 2.184956 3.481204 3.916297 10 C 3.686995 2.452385 1.360648 2.478793 3.775692 11 C 4.212532 3.767879 2.472081 1.358220 2.446583 12 H 3.435970 3.917486 3.485678 2.183862 1.090783 13 H 2.182380 3.396596 3.955294 3.461587 2.136398 14 H 4.925537 4.225004 2.781503 2.163092 3.457264 15 O 4.814002 4.170876 3.015857 2.658956 3.662084 16 S 4.825878 3.906628 2.923336 3.267300 4.387677 17 O 6.003402 4.918655 3.933749 4.462740 5.709890 18 H 4.863318 4.642919 3.465532 2.145473 2.702249 19 H 4.605377 3.449830 2.159350 2.796084 4.236730 6 7 8 9 10 6 C 0.000000 7 H 4.878074 0.000000 8 H 2.181084 4.769083 0.000000 9 H 3.440195 2.447830 2.491659 0.000000 10 C 4.226244 1.082066 4.584727 2.653134 0.000000 11 C 3.682478 3.990099 5.300911 4.643517 2.910178 12 H 2.133172 5.600113 4.304989 5.006831 4.648976 13 H 1.087876 5.937059 2.461129 4.306688 5.312206 14 H 4.612251 3.721272 6.009321 4.929251 2.694243 15 O 4.598225 3.782761 5.811811 4.808943 2.971803 16 S 5.035236 2.880494 5.719981 4.232660 2.430516 17 O 6.354702 3.103143 6.852803 5.011237 2.994257 18 H 4.044838 5.057680 5.924962 5.590285 3.981719 19 H 4.935530 1.794924 5.559633 3.707336 1.084174 11 12 13 14 15 11 C 0.000000 12 H 2.645144 0.000000 13 H 4.580033 2.495488 0.000000 14 H 1.082931 3.717929 5.568800 0.000000 15 O 2.195777 3.997192 5.501225 2.241872 0.000000 16 S 3.181406 4.988318 6.011599 2.999613 1.438015 17 O 4.213035 6.315874 7.363939 3.701965 2.585440 18 H 1.082966 2.444719 4.765997 1.805067 2.624467 19 H 2.717160 4.942813 6.017686 2.114608 2.900370 16 17 18 19 16 S 0.000000 17 O 1.424102 0.000000 18 H 3.887787 4.933226 0.000000 19 H 2.542655 2.813288 3.743556 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): 1.9684772 0.6822734 0.5873624 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 336.1884689293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000415 0.000092 0.000381 Rot= 1.000000 -0.000053 0.000043 -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) = -0.470449430634E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-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 -0.000029503 -0.000112807 -0.000254642 2 6 -0.000056632 -0.000074358 -0.000107472 3 6 -0.000395859 0.000036069 0.000455022 4 6 -0.000628805 0.000192756 0.000557359 5 6 -0.000473201 0.000048344 0.000111012 6 6 -0.000154509 -0.000114296 -0.000238728 7 1 -0.000151770 -0.000034570 0.000272274 8 1 0.000009292 -0.000008986 -0.000040686 9 1 0.000003322 -0.000006091 -0.000027233 10 6 -0.001452265 -0.000389530 0.002437415 11 6 -0.002118046 0.000858373 0.002421986 12 1 -0.000051647 0.000000189 -0.000003661 13 1 0.000001304 -0.000022950 -0.000050554 14 1 -0.000128990 0.000089092 -0.000041725 15 8 0.002431898 0.000009662 -0.002716956 16 16 0.003257829 0.000463227 -0.002986677 17 8 0.000339269 -0.000966160 -0.000236777 18 1 -0.000329642 0.000044337 0.000427617 19 1 -0.000072047 -0.000012301 0.000022427 ------------------------------------------------------------------- Cartesian Forces: Max 0.003257829 RMS 0.000985968 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 = 0.000001381 at pt 14 Maximum DWI gradient std dev = 0.021790018 at pt 25 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 0.80798 # 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 -2.765890 -1.142368 -0.437793 2 6 0 -1.617003 -1.556782 0.138424 3 6 0 -0.635786 -0.608471 0.677023 4 6 0 -0.942156 0.826563 0.546478 5 6 0 -2.190195 1.199780 -0.124936 6 6 0 -3.060589 0.273454 -0.579802 7 1 0 0.804586 -2.105527 1.209754 8 1 0 -3.504580 -1.849224 -0.815568 9 1 0 -1.385137 -2.615807 0.246846 10 6 0 0.542830 -1.056109 1.182403 11 6 0 -0.064811 1.786220 0.930426 12 1 0 -2.388018 2.267199 -0.231475 13 1 0 -3.995382 0.549151 -1.063275 14 1 0 0.814356 1.605237 1.535635 15 8 0 1.459375 1.181695 -0.585567 16 16 0 1.964036 -0.160991 -0.612063 17 8 0 3.213116 -0.665784 -0.153771 18 1 0 -0.202710 2.833691 0.693344 19 1 0 1.197459 -0.458661 1.806167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350446 0.000000 3 C 2.462763 1.467027 0.000000 4 C 2.858581 2.510430 1.473170 0.000000 5 C 2.432070 2.827815 2.515770 1.465499 0.000000 6 C 1.453123 2.439170 2.870030 2.462153 1.350026 7 H 4.048504 2.704250 2.144679 3.476808 4.655659 8 H 1.089964 2.135080 3.463708 3.947281 3.391314 9 H 2.132190 1.089520 2.185401 3.483666 3.917276 10 C 3.685119 2.450601 1.358280 2.480734 3.777247 11 C 4.212419 3.769911 2.474827 1.355762 2.444372 12 H 3.436641 3.918433 3.487860 2.184298 1.090810 13 H 2.182685 3.396427 3.956717 3.462723 2.136000 14 H 4.925639 4.226354 2.782199 2.161041 3.456764 15 O 4.824518 4.181808 3.031258 2.678618 3.678568 16 S 4.833805 3.916031 2.936163 3.280767 4.398480 17 O 6.004691 4.920295 3.937963 4.470317 5.716374 18 H 4.863991 4.645903 3.469337 2.144041 2.699878 19 H 4.605534 3.450860 2.158285 2.795813 4.237426 6 7 8 9 10 6 C 0.000000 7 H 4.878693 0.000000 8 H 2.181393 4.768284 0.000000 9 H 3.440686 2.445908 2.491668 0.000000 10 C 4.225841 1.081916 4.582842 2.650468 0.000000 11 C 3.680209 3.997445 5.300656 4.646330 2.917457 12 H 2.132769 5.602731 4.304975 5.007825 4.651161 13 H 1.087930 5.937480 2.460579 4.306595 5.311807 14 H 4.611282 3.725058 6.009548 4.931122 2.698382 15 O 4.610316 3.802334 5.820671 4.817176 2.995586 16 S 5.043475 2.905952 5.726893 4.240378 2.457879 17 O 6.357912 3.119787 6.853170 5.010691 3.011335 18 H 4.042671 5.067267 5.925272 5.594151 3.990683 19 H 4.935566 1.795056 5.560245 3.708715 1.083774 11 12 13 14 15 11 C 0.000000 12 H 2.641713 0.000000 13 H 4.577616 2.495435 0.000000 14 H 1.082575 3.716998 5.568054 0.000000 15 O 2.233121 4.013245 5.512049 2.257196 0.000000 16 S 3.207355 4.998133 6.018517 3.008975 1.434639 17 O 4.234691 6.323063 7.366526 3.710212 2.583647 18 H 1.082783 2.439626 4.763317 1.803601 2.669688 19 H 2.720246 4.943474 6.017888 2.116513 2.912002 16 17 18 19 16 S 0.000000 17 O 1.423042 0.000000 18 H 3.920077 4.963043 0.000000 19 H 2.554229 2.819066 3.746789 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): 1.9541599 0.6791646 0.5857169 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 335.7927205259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -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) = -0.524054873142E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-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=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015600 -0.000135037 -0.000314552 2 6 -0.000076210 -0.000056563 -0.000108866 3 6 -0.000441217 0.000058642 0.000534329 4 6 -0.000704688 0.000222092 0.000643250 5 6 -0.000572544 0.000025480 0.000167900 6 6 -0.000182852 -0.000132890 -0.000271075 7 1 -0.000165418 -0.000025640 0.000297396 8 1 0.000015117 -0.000012211 -0.000051962 9 1 0.000006059 -0.000003528 -0.000028622 10 6 -0.001582415 -0.000299293 0.002590806 11 6 -0.002244011 0.000825351 0.002523429 12 1 -0.000061732 -0.000001766 0.000004343 13 1 0.000001240 -0.000025738 -0.000057831 14 1 -0.000127873 0.000085689 -0.000015040 15 8 0.002578301 0.000054835 -0.002874183 16 16 0.003611276 0.000536811 -0.003263755 17 8 0.000383451 -0.001151498 -0.000266588 18 1 -0.000341629 0.000033705 0.000445372 19 1 -0.000079255 0.000001559 0.000045650 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611276 RMS 0.001062661 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 = 0.000000927 at pt 33 Maximum DWI gradient std dev = 0.015080650 at pt 25 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 = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 1.07735 # 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 -2.765740 -1.143410 -0.439661 2 6 0 -1.617752 -1.557081 0.137650 3 6 0 -0.637814 -0.608437 0.680477 4 6 0 -0.945810 0.828498 0.550499 5 6 0 -2.193980 1.199780 -0.123989 6 6 0 -3.061620 0.272923 -0.581369 7 1 0 0.793913 -2.106887 1.229181 8 1 0 -3.503375 -1.850223 -0.819443 9 1 0 -1.384629 -2.615985 0.244959 10 6 0 0.532994 -1.057533 1.197301 11 6 0 -0.078515 1.790275 0.944848 12 1 0 -2.392488 2.267065 -0.230801 13 1 0 -3.995495 0.547391 -1.067413 14 1 0 0.809952 1.608902 1.535635 15 8 0 1.470718 1.181532 -0.597926 16 16 0 1.971868 -0.159539 -0.619197 17 8 0 3.214875 -0.671048 -0.154942 18 1 0 -0.225385 2.839383 0.721523 19 1 0 1.194085 -0.456020 1.809567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349922 0.000000 3 C 2.463529 1.467945 0.000000 4 C 2.860242 2.512555 1.475309 0.000000 5 C 2.432509 2.828564 2.517631 1.466531 0.000000 6 C 1.453832 2.439397 2.871217 2.463014 1.349466 7 H 4.047772 2.703674 2.143892 3.479042 4.657534 8 H 1.089919 2.134839 3.464569 3.948852 3.391267 9 H 2.131818 1.089560 2.185786 3.485740 3.918066 10 C 3.683568 2.449105 1.356314 2.482404 3.778579 11 C 4.212428 3.771685 2.477201 1.353782 2.442598 12 H 3.437192 3.919192 3.489674 2.184670 1.090831 13 H 2.182930 3.396269 3.957914 3.463703 2.135678 14 H 4.925707 4.227476 2.782788 2.159218 3.456203 15 O 4.835078 4.192817 3.047000 2.698726 3.695261 16 S 4.842022 3.925725 2.949764 3.295035 4.409906 17 O 6.005993 4.921885 3.942723 4.478570 5.723344 18 H 4.864606 4.648492 3.472642 2.142876 2.697879 19 H 4.605621 3.451676 2.157297 2.795423 4.237841 6 7 8 9 10 6 C 0.000000 7 H 4.879213 0.000000 8 H 2.181646 4.767539 0.000000 9 H 3.441062 2.444161 2.491672 0.000000 10 C 4.225522 1.081775 4.581255 2.648209 0.000000 11 C 3.678398 4.003729 5.300530 4.648753 2.923643 12 H 2.132426 5.605012 4.304955 5.008624 4.653050 13 H 1.087978 5.937843 2.460127 4.306495 5.311491 14 H 4.610381 3.728439 6.009720 4.932717 2.702045 15 O 4.622545 3.822313 5.829426 4.825411 3.019201 16 S 5.052173 2.931935 5.733830 4.248173 2.485240 17 O 6.361392 3.136636 6.853241 5.009805 3.028270 18 H 4.040850 5.075654 5.925555 5.597499 3.998432 19 H 4.935480 1.795089 5.560722 3.709881 1.083387 11 12 13 14 15 11 C 0.000000 12 H 2.638930 0.000000 13 H 4.575663 2.495362 0.000000 14 H 1.082266 3.716059 5.567314 0.000000 15 O 2.269546 4.029581 5.522865 2.274058 0.000000 16 S 3.232968 5.008679 6.025784 3.020055 1.431808 17 O 4.256063 6.330939 7.369304 3.720199 2.582706 18 H 1.082623 2.435324 4.761013 1.802438 2.714071 19 H 2.722699 4.943865 6.017940 2.118136 2.924743 16 17 18 19 16 S 0.000000 17 O 1.422055 0.000000 18 H 3.952086 4.992665 0.000000 19 H 2.567439 2.826505 3.749455 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): 1.9400357 0.6759619 0.5840329 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 335.3942881265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000462 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -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) = -0.579616030586E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-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 0.000001717 -0.000146889 -0.000365863 2 6 -0.000084666 -0.000035116 -0.000097837 3 6 -0.000482764 0.000085870 0.000587115 4 6 -0.000763468 0.000227333 0.000695105 5 6 -0.000642494 0.000004096 0.000224362 6 6 -0.000204070 -0.000151020 -0.000288723 7 1 -0.000168251 -0.000014163 0.000303873 8 1 0.000021301 -0.000014710 -0.000061715 9 1 0.000008592 -0.000000797 -0.000027919 10 6 -0.001604058 -0.000181914 0.002589899 11 6 -0.002224010 0.000748408 0.002479071 12 1 -0.000069792 -0.000003591 0.000013488 13 1 0.000000806 -0.000027509 -0.000061445 14 1 -0.000126850 0.000078938 0.000011303 15 8 0.002584966 0.000102617 -0.002863421 16 16 0.003773078 0.000572495 -0.003349685 17 8 0.000397179 -0.001279522 -0.000286331 18 1 -0.000331912 0.000021975 0.000434376 19 1 -0.000085305 0.000013497 0.000064346 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773078 RMS 0.001079921 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 = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011760491 at pt 71 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 1.34672 # 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 -2.765518 -1.144468 -0.441839 2 6 0 -1.618482 -1.557260 0.136986 3 6 0 -0.640239 -0.608160 0.684163 4 6 0 -0.949934 0.830298 0.554754 5 6 0 -2.198084 1.199695 -0.122683 6 6 0 -3.062788 0.272224 -0.583033 7 1 0 0.783146 -2.107594 1.248992 8 1 0 -3.501753 -1.851390 -0.824003 9 1 0 -1.383963 -2.616008 0.243133 10 6 0 0.523293 -1.058276 1.212103 11 6 0 -0.091784 1.793938 0.958931 12 1 0 -2.397511 2.266823 -0.229504 13 1 0 -3.995660 0.545500 -1.071762 14 1 0 0.804631 1.612444 1.537052 15 8 0 1.481989 1.181666 -0.610140 16 16 0 1.980004 -0.158067 -0.626457 17 8 0 3.216672 -0.676829 -0.156193 18 1 0 -0.247391 2.844393 0.748966 19 1 0 1.189890 -0.453013 1.813969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349491 0.000000 3 C 2.464207 1.468725 0.000000 4 C 2.861686 2.514343 1.477098 0.000000 5 C 2.432887 2.829164 2.519171 1.467397 0.000000 6 C 1.454414 2.439561 2.872213 2.463769 1.349013 7 H 4.047164 2.703191 2.143212 3.480911 4.659118 8 H 1.089876 2.134647 3.465321 3.950216 3.391242 9 H 2.131505 1.089593 2.186112 3.487480 3.918699 10 C 3.682286 2.447869 1.354670 2.483791 3.779679 11 C 4.212510 3.773186 2.479188 1.352177 2.441212 12 H 3.437647 3.919797 3.491177 2.184981 1.090845 13 H 2.183127 3.396122 3.958921 3.464550 2.135416 14 H 4.925702 4.228320 2.783191 2.157582 3.455630 15 O 4.845672 4.203907 3.063094 2.719317 3.712260 16 S 4.850470 3.935695 2.964116 3.310085 4.421960 17 O 6.007235 4.923396 3.947996 4.487481 5.730798 18 H 4.865182 4.650695 3.475436 2.141930 2.696295 19 H 4.605652 3.452331 2.156364 2.794880 4.237975 6 7 8 9 10 6 C 0.000000 7 H 4.879658 0.000000 8 H 2.181856 4.766897 0.000000 9 H 3.441350 2.442662 2.491677 0.000000 10 C 4.225248 1.081644 4.579929 2.646329 0.000000 11 C 3.676973 4.008938 5.300487 4.650776 2.928743 12 H 2.132135 5.606964 4.304934 5.009262 4.654632 13 H 1.088019 5.938164 2.459759 4.306396 5.311221 14 H 4.609542 3.731236 6.009798 4.933961 2.705085 15 O 4.634956 3.842392 5.838052 4.833640 3.042533 16 S 5.061303 2.958113 5.740734 4.256047 2.512506 17 O 6.365101 3.153360 6.852940 5.008564 3.045000 18 H 4.039398 5.082736 5.925832 5.600325 4.004906 19 H 4.935267 1.795070 5.561103 3.710901 1.083022 11 12 13 14 15 11 C 0.000000 12 H 2.636736 0.000000 13 H 4.574118 2.495282 0.000000 14 H 1.082000 3.715191 5.566603 0.000000 15 O 2.305129 4.046352 5.533754 2.292338 0.000000 16 S 3.258233 5.019990 6.033396 3.032653 1.429395 17 O 4.277157 6.339519 7.372251 3.731728 2.582479 18 H 1.082477 2.431873 4.759147 1.801535 2.757278 19 H 2.724439 4.943959 6.017840 2.119250 2.938332 16 17 18 19 16 S 0.000000 17 O 1.421129 0.000000 18 H 3.983447 5.021758 0.000000 19 H 2.582044 2.835397 3.751386 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): 1.9261580 0.6726773 0.5823145 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 334.9952421658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -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) = -0.634612870482E-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=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-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 0.000022267 -0.000152450 -0.000407354 2 6 -0.000086537 -0.000015103 -0.000080162 3 6 -0.000516133 0.000111159 0.000621442 4 6 -0.000804475 0.000220559 0.000722682 5 6 -0.000690076 -0.000013809 0.000274338 6 6 -0.000218099 -0.000165460 -0.000294328 7 1 -0.000162927 -0.000002342 0.000296318 8 1 0.000027389 -0.000016400 -0.000069760 9 1 0.000010675 0.000001669 -0.000025778 10 6 -0.001557745 -0.000061823 0.002489562 11 6 -0.002122622 0.000654578 0.002348204 12 1 -0.000076101 -0.000005138 0.000022643 13 1 0.000000068 -0.000028552 -0.000062132 14 1 -0.000124581 0.000070166 0.000034298 15 8 0.002513865 0.000141882 -0.002748657 16 16 0.003795229 0.000582380 -0.003304568 17 8 0.000387876 -0.001357055 -0.000299150 18 1 -0.000309017 0.000012078 0.000404758 19 1 -0.000089055 0.000023660 0.000077646 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795229 RMS 0.001059158 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= -0.0000079795 Current lowest Hessian eigenvalue = 0.0000446126 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.009895992 at pt 71 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 1.61609 # 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 -2.765190 -1.145552 -0.444341 2 6 0 -1.619198 -1.557337 0.136437 3 6 0 -0.643049 -0.607662 0.688116 4 6 0 -0.954524 0.831998 0.559261 5 6 0 -2.202534 1.199534 -0.121017 6 6 0 -3.064089 0.271369 -0.584780 7 1 0 0.772470 -2.107620 1.268876 8 1 0 -3.499675 -1.852720 -0.829287 9 1 0 -1.383146 -2.615891 0.241405 10 6 0 0.513737 -1.058350 1.226732 11 6 0 -0.104668 1.797240 0.972649 12 1 0 -2.403134 2.266481 -0.227536 13 1 0 -3.995898 0.543463 -1.076268 14 1 0 0.798481 1.615797 1.539777 15 8 0 1.493258 1.182043 -0.622181 16 16 0 1.988414 -0.156573 -0.633810 17 8 0 3.218472 -0.683107 -0.157535 18 1 0 -0.268528 2.848753 0.775339 19 1 0 1.184978 -0.449579 1.819213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349136 0.000000 3 C 2.464805 1.469387 0.000000 4 C 2.862941 2.515848 1.478594 0.000000 5 C 2.433217 2.829647 2.520446 1.468125 0.000000 6 C 1.454898 2.439678 2.873046 2.464428 1.348646 7 H 4.046693 2.702832 2.142627 3.482444 4.660442 8 H 1.089835 2.134495 3.465976 3.951401 3.391235 9 H 2.131241 1.089621 2.186385 3.488938 3.919211 10 C 3.681230 2.446864 1.353286 2.484899 3.780555 11 C 4.212631 3.774419 2.480799 1.350865 2.440164 12 H 3.438031 3.920283 3.492423 2.185238 1.090854 13 H 2.183288 3.395986 3.959765 3.465280 2.135202 14 H 4.925598 4.228866 2.783362 2.156103 3.455084 15 O 4.856305 4.215102 3.079566 2.740433 3.729658 16 S 4.859087 3.945920 2.979189 3.325894 4.434639 17 O 6.008355 4.924810 3.953753 4.497025 5.738727 18 H 4.865738 4.652540 3.477740 2.141163 2.695136 19 H 4.605636 3.452863 2.155471 2.794171 4.237843 6 7 8 9 10 6 C 0.000000 7 H 4.880042 0.000000 8 H 2.182034 4.766391 0.000000 9 H 3.441572 2.441458 2.491687 0.000000 10 C 4.224994 1.081520 4.578833 2.644801 0.000000 11 C 3.675874 4.013110 5.300496 4.652413 2.932810 12 H 2.131891 5.608607 4.304919 5.009774 4.655914 13 H 1.088055 5.938457 2.459458 4.306304 5.310972 14 H 4.608761 3.733349 6.009760 4.934820 2.707423 15 O 4.647595 3.862319 5.846543 4.841878 3.065502 16 S 5.070831 2.984178 5.747542 4.263996 2.539585 17 O 6.368999 3.169670 6.852207 5.006965 3.061469 18 H 4.038316 5.088505 5.926127 5.602659 4.010130 19 H 4.934929 1.795030 5.561415 3.711826 1.082682 11 12 13 14 15 11 C 0.000000 12 H 2.635067 0.000000 13 H 4.572931 2.495202 0.000000 14 H 1.081773 3.714448 5.565938 0.000000 15 O 2.339940 4.063696 5.544801 2.311908 0.000000 16 S 3.283152 5.032091 6.041342 3.046590 1.427307 17 O 4.297988 6.348814 7.375343 3.744621 2.582837 18 H 1.082340 2.429268 4.757741 1.800848 2.799084 19 H 2.725446 4.943755 6.017593 2.119727 2.952564 16 17 18 19 16 S 0.000000 17 O 1.420254 0.000000 18 H 4.013909 5.050095 0.000000 19 H 2.597823 2.845552 3.752512 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): 1.9125588 0.6693230 0.5805641 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 334.5970280330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -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) = -0.687518005941E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-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 0.000044436 -0.000153974 -0.000438316 2 6 -0.000084645 0.000001428 -0.000059607 3 6 -0.000539658 0.000131616 0.000641285 4 6 -0.000828650 0.000208292 0.000732437 5 6 -0.000719862 -0.000027906 0.000315182 6 6 -0.000225591 -0.000175307 -0.000290559 7 1 -0.000152102 0.000008296 0.000279106 8 1 0.000033035 -0.000017286 -0.000075940 9 1 0.000012231 0.000003703 -0.000022774 10 6 -0.001470839 0.000046383 0.002329526 11 6 -0.001980554 0.000561020 0.002170491 12 1 -0.000080800 -0.000006423 0.000031008 13 1 -0.000000823 -0.000029043 -0.000060674 14 1 -0.000120850 0.000060836 0.000052523 15 8 0.002403487 0.000170886 -0.002573805 16 16 0.003718229 0.000572273 -0.003174152 17 8 0.000363010 -0.001391963 -0.000306620 18 1 -0.000279710 0.000005287 0.000364962 19 1 -0.000090345 0.000031882 0.000085927 ------------------------------------------------------------------- Cartesian Forces: Max 0.003718229 RMS 0.001015076 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008552112 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 1.88547 # 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 -2.764728 -1.146669 -0.447168 2 6 0 -1.619898 -1.557326 0.136012 3 6 0 -0.646230 -0.606961 0.692358 4 6 0 -0.959571 0.833626 0.564031 5 6 0 -2.207345 1.199307 -0.118996 6 6 0 -3.065518 0.270367 -0.586595 7 1 0 0.762043 -2.106969 1.288553 8 1 0 -3.497114 -1.854204 -0.835314 9 1 0 -1.382190 -2.615648 0.239808 10 6 0 0.504346 -1.057790 1.241116 11 6 0 -0.117219 1.800232 0.985978 12 1 0 -2.409393 2.266049 -0.224869 13 1 0 -3.996227 0.541269 -1.080886 14 1 0 0.791588 1.618944 1.543677 15 8 0 1.504596 1.182627 -0.634021 16 16 0 1.997061 -0.155060 -0.641226 17 8 0 3.220250 -0.689852 -0.158975 18 1 0 -0.288695 2.852533 0.800401 19 1 0 1.179448 -0.445699 1.825162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348842 0.000000 3 C 2.465327 1.469946 0.000000 4 C 2.864033 2.517118 1.479845 0.000000 5 C 2.433511 2.830044 2.521504 1.468737 0.000000 6 C 1.455302 2.439761 2.873739 2.464998 1.348347 7 H 4.046359 2.702610 2.142126 3.483674 4.661536 8 H 1.089795 2.134373 3.466545 3.952433 3.391246 9 H 2.131021 1.089645 2.186609 3.490160 3.919631 10 C 3.680360 2.446059 1.352113 2.485750 3.781225 11 C 4.212771 3.775405 2.482065 1.349786 2.439407 12 H 3.438361 3.920680 3.493456 2.185448 1.090858 13 H 2.183420 3.395863 3.960468 3.465907 2.135029 14 H 4.925390 4.229123 2.783293 2.154759 3.454588 15 O 4.866997 4.226435 3.096443 2.762109 3.747537 16 S 4.867811 3.956367 2.994937 3.342426 4.447928 17 O 6.009302 4.926111 3.959964 4.507175 5.747114 18 H 4.866291 4.654071 3.479599 2.140545 2.694377 19 H 4.605581 3.453301 2.154613 2.793300 4.237472 6 7 8 9 10 6 C 0.000000 7 H 4.880382 0.000000 8 H 2.182186 4.766038 0.000000 9 H 3.441746 2.440565 2.491704 0.000000 10 C 4.224743 1.081403 4.577938 2.643588 0.000000 11 C 3.675043 4.016325 5.300538 4.653699 2.935937 12 H 2.131688 5.609968 4.304912 5.010194 4.656919 13 H 1.088087 5.938733 2.459210 4.306223 5.310729 14 H 4.608035 3.734754 6.009602 4.935297 2.709051 15 O 4.660516 3.881895 5.854909 4.850155 3.088059 16 S 5.080716 3.009861 5.754191 4.272007 2.566385 17 O 6.373049 3.185332 6.850995 5.005015 3.077624 18 H 4.037584 5.093035 5.926457 5.604552 4.014197 19 H 4.934477 1.794991 5.561678 3.712684 1.082372 11 12 13 14 15 11 C 0.000000 12 H 2.633856 0.000000 13 H 4.572048 2.495130 0.000000 14 H 1.081583 3.713863 5.565329 0.000000 15 O 2.374051 4.081730 5.556086 2.332622 0.000000 16 S 3.307739 5.044993 6.049601 3.061708 1.425475 17 O 4.318580 6.358819 7.378559 3.758719 2.583663 18 H 1.082211 2.427448 4.756783 1.800337 2.839375 19 H 2.725762 4.943277 6.017212 2.119533 2.967279 16 17 18 19 16 S 0.000000 17 O 1.419423 0.000000 18 H 4.043338 5.077558 0.000000 19 H 2.614580 2.856796 3.752854 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): 1.8992548 0.6659111 0.5787823 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 334.2006073874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000483 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 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) = -0.737476762350E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-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 0.000066248 -0.000152696 -0.000458324 2 6 -0.000080674 0.000014155 -0.000038879 3 6 -0.000552775 0.000146508 0.000648536 4 6 -0.000837587 0.000194030 0.000728680 5 6 -0.000735170 -0.000038720 0.000346129 6 6 -0.000227555 -0.000180752 -0.000279874 7 1 -0.000138118 0.000016906 0.000256060 8 1 0.000037981 -0.000017442 -0.000080125 9 1 0.000013281 0.000005282 -0.000019379 10 6 -0.001361997 0.000135292 0.002138177 11 6 -0.001823316 0.000477504 0.001972484 12 1 -0.000083990 -0.000007526 0.000038097 13 1 -0.000001728 -0.000029095 -0.000057786 14 1 -0.000115909 0.000052148 0.000065565 15 8 0.002277225 0.000190955 -0.002368723 16 16 0.003573541 0.000546169 -0.002992451 17 8 0.000328830 -0.001392307 -0.000309591 18 1 -0.000248812 0.000001594 0.000321384 19 1 -0.000089475 0.000037995 0.000090021 ------------------------------------------------------------------- Cartesian Forces: Max 0.003573541 RMS 0.000957749 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007524144 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 2.15485 # 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 -2.764116 -1.147824 -0.450311 2 6 0 -1.620584 -1.557241 0.135713 3 6 0 -0.649762 -0.606077 0.696892 4 6 0 -0.965059 0.835204 0.569067 5 6 0 -2.212526 1.199020 -0.116624 6 6 0 -3.067067 0.269227 -0.588460 7 1 0 0.751987 -2.105676 1.307785 8 1 0 -3.494060 -1.855831 -0.842073 9 1 0 -1.381101 -2.615295 0.238364 10 6 0 0.495138 -1.056648 1.255191 11 6 0 -0.129490 1.802976 0.998896 12 1 0 -2.416305 2.265530 -0.221498 13 1 0 -3.996659 0.538912 -1.085575 14 1 0 0.784034 1.621914 1.548601 15 8 0 1.516072 1.183392 -0.645633 16 16 0 2.005905 -0.153543 -0.648677 17 8 0 3.221983 -0.697026 -0.160517 18 1 0 -0.307886 2.855832 0.824010 19 1 0 1.173393 -0.441392 1.831692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348596 0.000000 3 C 2.465778 1.470418 0.000000 4 C 2.864984 2.518194 1.480893 0.000000 5 C 2.433778 2.830378 2.522383 1.469254 0.000000 6 C 1.455643 2.439820 2.874309 2.465489 1.348104 7 H 4.046154 2.702522 2.141701 3.484641 4.662433 8 H 1.089757 2.134276 3.467035 3.953332 3.391271 9 H 2.130839 1.089664 2.186792 3.491189 3.919984 10 C 3.679645 2.445425 1.351113 2.486372 3.781714 11 C 4.212917 3.776175 2.483027 1.348893 2.438891 12 H 3.438650 3.921014 3.494316 2.185621 1.090857 13 H 2.183529 3.395752 3.961049 3.466443 2.134886 14 H 4.925085 4.229121 2.783006 2.153538 3.454154 15 O 4.877778 4.237945 3.113745 2.784374 3.765970 16 S 4.876581 3.966996 3.011297 3.359635 4.461801 17 O 6.010040 4.927289 3.966589 4.517891 5.755936 18 H 4.866849 4.655335 3.481071 2.140049 2.693970 19 H 4.605493 3.453661 2.153784 2.792293 4.236901 6 7 8 9 10 6 C 0.000000 7 H 4.880684 0.000000 8 H 2.182319 4.765839 0.000000 9 H 3.441887 2.439967 2.491731 0.000000 10 C 4.224488 1.081294 4.577217 2.642649 0.000000 11 C 3.674431 4.018702 5.300601 4.654681 2.938247 12 H 2.131520 5.611080 4.304914 5.010546 4.657680 13 H 1.088115 5.938994 2.459003 4.306156 5.310484 14 H 4.607360 3.735498 6.009336 4.935430 2.710026 15 O 4.673770 3.900978 5.863180 4.858506 3.110179 16 S 5.090914 3.034942 5.760625 4.280056 2.592822 17 O 6.377219 3.200170 6.849276 5.002724 3.093418 18 H 4.037162 5.096462 5.926830 5.606068 4.017246 19 H 4.933925 1.794966 5.561904 3.713488 1.082092 11 12 13 14 15 11 C 0.000000 12 H 2.633029 0.000000 13 H 4.571419 2.495067 0.000000 14 H 1.081426 3.713443 5.564782 0.000000 15 O 2.407537 4.100549 5.567684 2.354324 0.000000 16 S 3.332022 5.058689 6.058147 3.077864 1.423847 17 O 4.338965 6.369517 7.381874 3.773879 2.584848 18 H 1.082089 2.426309 4.756225 1.799965 2.878147 19 H 2.725479 4.942565 6.016717 2.118719 2.982363 16 17 18 19 16 S 0.000000 17 O 1.418633 0.000000 18 H 4.071704 5.104123 0.000000 19 H 2.632141 2.868966 3.752505 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): 1.8862520 0.6624539 0.5769694 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 333.8065866156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 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) = -0.784082793291E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-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 0.000085910 -0.000149394 -0.000467436 2 6 -0.000075469 0.000023584 -0.000019939 3 6 -0.000555610 0.000156204 0.000644262 4 6 -0.000833234 0.000179629 0.000714372 5 6 -0.000738613 -0.000047021 0.000367359 6 6 -0.000225224 -0.000182409 -0.000264303 7 1 -0.000122837 0.000023202 0.000230257 8 1 0.000042026 -0.000016985 -0.000082238 9 1 0.000013911 0.000006461 -0.000015968 10 6 -0.001243999 0.000202564 0.001935372 11 6 -0.001666454 0.000408398 0.001771766 12 1 -0.000085784 -0.000008537 0.000043659 13 1 -0.000002547 -0.000028796 -0.000054030 14 1 -0.000110193 0.000044831 0.000073738 15 8 0.002148624 0.000204074 -0.002153425 16 16 0.003385640 0.000507751 -0.002784128 17 8 0.000290083 -0.001365908 -0.000308642 18 1 -0.000219381 0.000000338 0.000278423 19 1 -0.000086851 0.000042015 0.000090899 ------------------------------------------------------------------- Cartesian Forces: Max 0.003385640 RMS 0.000894034 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006719740 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 = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 2.42423 # 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 -2.763344 -1.149018 -0.453749 2 6 0 -1.621252 -1.557091 0.135537 3 6 0 -0.653611 -0.605026 0.701705 4 6 0 -0.970964 0.836751 0.574357 5 6 0 -2.218074 1.198675 -0.113915 6 6 0 -3.068731 0.267958 -0.590358 7 1 0 0.742384 -2.103797 1.326383 8 1 0 -3.490520 -1.857588 -0.849520 9 1 0 -1.379889 -2.614841 0.237084 10 6 0 0.486132 -1.054986 1.268903 11 6 0 -0.141538 1.805541 1.011392 12 1 0 -2.423872 2.264925 -0.217439 13 1 0 -3.997200 0.536389 -1.090299 14 1 0 0.775896 1.624768 1.554385 15 8 0 1.527750 1.184323 -0.656992 16 16 0 2.014905 -0.152040 -0.656139 17 8 0 3.223651 -0.704586 -0.162161 18 1 0 -0.326170 2.858757 0.846115 19 1 0 1.166900 -0.436703 1.838697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348390 0.000000 3 C 2.466165 1.470816 0.000000 4 C 2.865817 2.519111 1.481773 0.000000 5 C 2.434023 2.830666 2.523116 1.469691 0.000000 6 C 1.455934 2.439861 2.874775 2.465910 1.347905 7 H 4.046060 2.702550 2.141341 3.485388 4.663163 8 H 1.089721 2.134198 3.467457 3.954119 3.391309 9 H 2.130689 1.089680 2.186940 3.492057 3.920288 10 C 3.679057 2.444932 1.350257 2.486804 3.782050 11 C 4.213066 3.776767 2.483739 1.348147 2.438566 12 H 3.438908 3.921301 3.495035 2.185764 1.090853 13 H 2.183619 3.395654 3.961526 3.466901 2.134769 14 H 4.924704 4.228909 2.782542 2.152428 3.453786 15 O 4.888689 4.249667 3.131480 2.807241 3.785015 16 S 4.885344 3.977757 3.028187 3.377461 4.476221 17 O 6.010545 4.928333 3.973580 4.529125 5.765162 18 H 4.867415 4.656380 3.482222 2.139654 2.693851 19 H 4.605379 3.453956 2.152986 2.791183 4.236178 6 7 8 9 10 6 C 0.000000 7 H 4.880955 0.000000 8 H 2.182434 4.765779 0.000000 9 H 3.442002 2.439627 2.491768 0.000000 10 C 4.224226 1.081191 4.576642 2.641937 0.000000 11 C 3.673993 4.020381 5.300679 4.655410 2.939881 12 H 2.131382 5.611978 4.304925 5.010849 4.658234 13 H 1.088141 5.939242 2.458826 4.306102 5.310233 14 H 4.606736 3.735680 6.008983 4.935279 2.710451 15 O 4.687410 3.919478 5.871400 4.866969 3.131860 16 S 5.101381 3.059257 5.766801 4.288107 2.618824 17 O 6.381478 3.214069 6.847041 5.000105 3.108815 18 H 4.036996 5.098962 5.927243 5.607274 4.019449 19 H 4.933298 1.794960 5.562103 3.714241 1.081843 11 12 13 14 15 11 C 0.000000 12 H 2.632510 0.000000 13 H 4.570994 2.495012 0.000000 14 H 1.081298 3.713176 5.564294 0.000000 15 O 2.440479 4.120222 5.579664 2.376861 0.000000 16 S 3.356044 5.073157 6.066947 3.094933 1.422388 17 O 4.359181 6.380875 7.385266 3.789977 2.586293 18 H 1.081974 2.425724 4.756002 1.799701 2.915490 19 H 2.724721 4.941674 6.016133 2.117399 2.997733 16 17 18 19 16 S 0.000000 17 O 1.417881 0.000000 18 H 4.099061 5.129840 0.000000 19 H 2.650349 2.881911 3.751604 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): 1.8735498 0.6589634 0.5751251 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 333.4153161849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 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) = -0.827220640184E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-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 0.000102109 -0.000144610 -0.000466154 2 6 -0.000069363 0.000030472 -0.000004156 3 6 -0.000548867 0.000161561 0.000629531 4 6 -0.000817768 0.000166047 0.000691710 5 6 -0.000732405 -0.000053496 0.000379453 6 6 -0.000219887 -0.000181050 -0.000245402 7 1 -0.000107612 0.000027307 0.000203987 8 1 0.000045051 -0.000016061 -0.000082320 9 1 0.000014243 0.000007321 -0.000012827 10 6 -0.001125369 0.000249248 0.001734490 11 6 -0.001518802 0.000354277 0.001579606 12 1 -0.000086308 -0.000009515 0.000047616 13 1 -0.000003248 -0.000028223 -0.000049807 14 1 -0.000104137 0.000039155 0.000077804 15 8 0.002024856 0.000212006 -0.001940966 16 16 0.003173409 0.000460803 -0.002566521 17 8 0.000250136 -0.001320039 -0.000304269 18 1 -0.000193037 0.000000662 0.000238767 19 1 -0.000083002 0.000044136 0.000089458 ------------------------------------------------------------------- Cartesian Forces: Max 0.003173409 RMS 0.000828525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006103654 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 = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 2.69361 # 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 -2.762414 -1.150251 -0.457443 2 6 0 -1.621894 -1.556884 0.135475 3 6 0 -0.657740 -0.603822 0.706762 4 6 0 -0.977253 0.838282 0.579882 5 6 0 -2.223980 1.198273 -0.110889 6 6 0 -3.070506 0.266566 -0.592268 7 1 0 0.733285 -2.101403 1.344214 8 1 0 -3.486521 -1.859464 -0.857573 9 1 0 -1.378552 -2.614296 0.235965 10 6 0 0.477343 -1.052873 1.282211 11 6 0 -0.153422 1.807999 1.023466 12 1 0 -2.432080 2.264232 -0.212730 13 1 0 -3.997858 0.533700 -1.095022 14 1 0 0.767242 1.627586 1.560877 15 8 0 1.539692 1.185411 -0.668077 16 16 0 2.024019 -0.150573 -0.663590 17 8 0 3.225239 -0.712487 -0.163902 18 1 0 -0.343669 2.861412 0.866744 19 1 0 1.160051 -0.431693 1.846085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348216 0.000000 3 C 2.466497 1.471152 0.000000 4 C 2.866550 2.519897 1.482515 0.000000 5 C 2.434250 2.830917 2.523728 1.470063 0.000000 6 C 1.456184 2.439889 2.875151 2.466274 1.347743 7 H 4.046056 2.702669 2.141039 3.485957 4.663754 8 H 1.089687 2.134135 3.467821 3.954812 3.391357 9 H 2.130566 1.089694 2.187059 3.492795 3.920553 10 C 3.678573 2.444551 1.349519 2.487083 3.782265 11 C 4.213214 3.777218 2.484254 1.347522 2.438388 12 H 3.439142 3.921552 3.495637 2.185884 1.090846 13 H 2.183694 3.395565 3.961915 3.467294 2.134671 14 H 4.924273 4.228545 2.781954 2.151422 3.453479 15 O 4.899775 4.261631 3.149642 2.830709 3.804714 16 S 4.894057 3.988596 3.045510 3.395835 4.491142 17 O 6.010806 4.929233 3.980879 4.540820 5.774756 18 H 4.867981 4.657248 3.483114 2.139339 2.693950 19 H 4.605247 3.454195 2.152220 2.790014 4.235351 6 7 8 9 10 6 C 0.000000 7 H 4.881196 0.000000 8 H 2.182535 4.765833 0.000000 9 H 3.442099 2.439494 2.491812 0.000000 10 C 4.223959 1.081095 4.576186 2.641405 0.000000 11 C 3.673689 4.021511 5.300768 4.655942 2.940986 12 H 2.131268 5.612698 4.304943 5.011115 4.658624 13 H 1.088165 5.939474 2.458674 4.306061 5.309979 14 H 4.606161 3.735432 6.008570 4.934915 2.710453 15 O 4.701484 3.937354 5.879624 4.875573 3.153113 16 S 5.112072 3.082695 5.772694 4.296118 2.644333 17 O 6.385801 3.226970 6.844301 4.997166 3.123786 18 H 4.037027 5.100720 5.927686 5.608230 4.020983 19 H 4.932621 1.794976 5.562277 3.714936 1.081623 11 12 13 14 15 11 C 0.000000 12 H 2.632226 0.000000 13 H 4.570724 2.494963 0.000000 14 H 1.081195 3.713040 5.563862 0.000000 15 O 2.472968 4.140793 5.592089 2.400090 0.000000 16 S 3.379854 5.088357 6.075966 3.112810 1.421071 17 O 4.379275 6.392848 7.388715 3.806909 2.587911 18 H 1.081867 2.425562 4.756035 1.799520 2.951560 19 H 2.723625 4.940661 6.015490 2.115720 3.013331 16 17 18 19 16 S 0.000000 17 O 1.417168 0.000000 18 H 4.125521 5.154813 0.000000 19 H 2.669071 2.895496 3.750310 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): 1.8611438 0.6554508 0.5732493 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 333.0269756771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 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) = -0.866955775155E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-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 0.000114090 -0.000138766 -0.000455499 2 6 -0.000062414 0.000035510 0.000007658 3 6 -0.000533800 0.000163536 0.000605752 4 6 -0.000793502 0.000153711 0.000662519 5 6 -0.000718437 -0.000058607 0.000383180 6 6 -0.000212788 -0.000177454 -0.000224299 7 1 -0.000093310 0.000029587 0.000178805 8 1 0.000047003 -0.000014827 -0.000080546 9 1 0.000014404 0.000007942 -0.000010165 10 6 -0.001011562 0.000278368 0.001543999 11 6 -0.001384664 0.000313403 0.001402693 12 1 -0.000085706 -0.000010478 0.000049996 13 1 -0.000003850 -0.000027452 -0.000045368 14 1 -0.000098091 0.000035033 0.000078741 15 8 0.001909100 0.000216069 -0.001739451 16 16 0.002951132 0.000409094 -0.002351262 17 8 0.000211173 -0.001261160 -0.000296989 18 1 -0.000170375 0.000001796 0.000203766 19 1 -0.000078402 0.000044696 0.000086469 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951132 RMS 0.000764213 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005661975 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 2.96300 # 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 -2.761336 -1.151521 -0.461345 2 6 0 -1.622501 -1.556623 0.135507 3 6 0 -0.662102 -0.602477 0.712018 4 6 0 -0.983889 0.839809 0.585610 5 6 0 -2.230225 1.197814 -0.107574 6 6 0 -3.072392 0.265059 -0.594167 7 1 0 0.724708 -2.098567 1.361196 8 1 0 -3.482105 -1.861446 -0.866125 9 1 0 -1.377087 -2.613664 0.234986 10 6 0 0.468780 -1.050375 1.295091 11 6 0 -0.165201 1.810411 1.035135 12 1 0 -2.440898 2.263446 -0.207433 13 1 0 -3.998641 0.530846 -1.099707 14 1 0 0.758127 1.630449 1.567940 15 8 0 1.551946 1.186646 -0.678875 16 16 0 2.033209 -0.149159 -0.671014 17 8 0 3.226736 -0.720687 -0.165733 18 1 0 -0.360533 2.863890 0.885985 19 1 0 1.152915 -0.426425 1.853783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348067 0.000000 3 C 2.466782 1.471437 0.000000 4 C 2.867199 2.520576 1.483144 0.000000 5 C 2.434462 2.831137 2.524240 1.470382 0.000000 6 C 1.456399 2.439905 2.875454 2.466588 1.347608 7 H 4.046116 2.702852 2.140785 3.486387 4.664230 8 H 1.089655 2.134083 3.468134 3.955426 3.391411 9 H 2.130466 1.089706 2.187153 3.493425 3.920785 10 C 3.678172 2.444254 1.348881 2.487249 3.782387 11 C 4.213361 3.777561 2.484621 1.346993 2.438315 12 H 3.439353 3.921773 3.496143 2.185985 1.090838 13 H 2.183756 3.395486 3.962229 3.467633 2.134588 14 H 4.923817 4.228082 2.781296 2.150513 3.453226 15 O 4.911084 4.273857 3.168209 2.854764 3.825092 16 S 4.902689 3.999456 3.063164 3.414681 4.506515 17 O 6.010824 4.929972 3.988418 4.552914 5.784674 18 H 4.868540 4.657973 3.483806 2.139089 2.694201 19 H 4.605100 3.454382 2.151490 2.788825 4.234467 6 7 8 9 10 6 C 0.000000 7 H 4.881408 0.000000 8 H 2.182625 4.765969 0.000000 9 H 3.442180 2.439512 2.491862 0.000000 10 C 4.223691 1.081007 4.575826 2.641008 0.000000 11 C 3.673485 4.022233 5.300865 4.656323 2.941701 12 H 2.131173 5.613271 4.304964 5.011350 4.658885 13 H 1.088186 5.939687 2.458542 4.306030 5.309724 14 H 4.605635 3.734892 6.008125 4.934410 2.710163 15 O 4.716036 3.954597 5.887919 4.884336 3.173965 16 S 5.122953 3.105196 5.778294 4.304038 2.669306 17 O 6.390169 3.238859 6.841083 4.993909 3.138315 18 H 4.037196 5.101917 5.928145 5.608991 4.022014 19 H 4.931919 1.795011 5.562427 3.715566 1.081430 11 12 13 14 15 11 C 0.000000 12 H 2.632111 0.000000 13 H 4.570568 2.494918 0.000000 14 H 1.081112 3.713003 5.563480 0.000000 15 O 2.505096 4.162278 5.605014 2.423899 0.000000 16 S 3.403507 5.104234 6.085179 3.131414 1.419877 17 O 4.399292 6.405377 7.392206 3.824590 2.589625 18 H 1.081767 2.425699 4.756248 1.799400 2.986555 19 H 2.722324 4.939585 6.014815 2.113833 3.029122 16 17 18 19 16 S 0.000000 17 O 1.416495 0.000000 18 H 4.151230 5.179169 0.000000 19 H 2.688195 2.909599 3.748777 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): 1.8490285 0.6519260 0.5713418 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 332.6416455268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -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) = -0.903459194922E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-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 0.000121615 -0.000132223 -0.000436943 2 6 -0.000054620 0.000039207 0.000015247 3 6 -0.000512056 0.000163005 0.000574729 4 6 -0.000762706 0.000142741 0.000628447 5 6 -0.000698346 -0.000062607 0.000379445 6 6 -0.000204986 -0.000172331 -0.000201812 7 1 -0.000080396 0.000030498 0.000155646 8 1 0.000047903 -0.000013431 -0.000077209 9 1 0.000014508 0.000008392 -0.000008102 10 6 -0.000905781 0.000293749 0.001368701 11 6 -0.001265389 0.000282956 0.001244382 12 1 -0.000084129 -0.000011410 0.000050909 13 1 -0.000004399 -0.000026552 -0.000040867 14 1 -0.000092302 0.000032158 0.000077545 15 8 0.001802193 0.000217152 -0.001553473 16 16 0.002729265 0.000356094 -0.002145649 17 8 0.000174415 -0.001194670 -0.000287368 18 1 -0.000151337 0.000003174 0.000173833 19 1 -0.000073454 0.000044097 0.000082539 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729265 RMS 0.000702944 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005383411 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 3.23240 # 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 -2.760129 -1.152826 -0.465398 2 6 0 -1.623058 -1.556311 0.135611 3 6 0 -0.666647 -0.601001 0.717417 4 6 0 -0.990833 0.841341 0.591502 5 6 0 -2.236785 1.197297 -0.104009 6 6 0 -3.074390 0.263444 -0.596029 7 1 0 0.716652 -2.095356 1.377295 8 1 0 -3.477330 -1.863523 -0.875048 9 1 0 -1.375480 -2.612950 0.234111 10 6 0 0.460449 -1.047552 1.307530 11 6 0 -0.176930 1.812827 1.046427 12 1 0 -2.450278 2.262564 -0.201631 13 1 0 -3.999562 0.527832 -1.104310 14 1 0 0.748590 1.633426 1.575472 15 8 0 1.564553 1.188024 -0.689378 16 16 0 2.042441 -0.147817 -0.678396 17 8 0 3.228128 -0.729144 -0.167644 18 1 0 -0.376916 2.866265 0.903968 19 1 0 1.145548 -0.420955 1.861733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347939 0.000000 3 C 2.467028 1.471679 0.000000 4 C 2.867777 2.521166 1.483678 0.000000 5 C 2.434659 2.831330 2.524668 1.470659 0.000000 6 C 1.456586 2.439911 2.875696 2.466861 1.347496 7 H 4.046218 2.703071 2.140573 3.486712 4.664613 8 H 1.089624 2.134042 3.468407 3.955973 3.391470 9 H 2.130382 1.089718 2.187228 3.493967 3.920989 10 C 3.677836 2.444020 1.348327 2.487334 3.782441 11 C 4.213505 3.777825 2.484882 1.346544 2.438315 12 H 3.439545 3.921968 3.496569 2.186074 1.090828 13 H 2.183807 3.395412 3.962483 3.467927 2.134518 14 H 4.923358 4.227568 2.780614 2.149694 3.453017 15 O 4.922664 4.286356 3.187152 2.879382 3.846156 16 S 4.911221 4.010280 3.081043 3.433923 4.522281 17 O 6.010606 4.930535 3.996126 4.565343 5.794868 18 H 4.869081 4.658585 3.484347 2.138889 2.694547 19 H 4.604941 3.454521 2.150797 2.787652 4.233563 6 7 8 9 10 6 C 0.000000 7 H 4.881592 0.000000 8 H 2.182705 4.766160 0.000000 9 H 3.442247 2.439629 2.491916 0.000000 10 C 4.223426 1.080926 4.575539 2.640707 0.000000 11 C 3.673353 4.022668 5.300967 4.656596 2.942141 12 H 2.131091 5.613727 4.304988 5.011557 4.659052 13 H 1.088207 5.939878 2.458428 4.306006 5.309473 14 H 4.605153 3.734181 6.007669 4.933825 2.709697 15 O 4.731105 3.971229 5.896354 4.893264 3.194447 16 S 5.133992 3.126738 5.783614 4.311813 2.693720 17 O 6.394566 3.249751 6.837426 4.990324 3.152391 18 H 4.037454 5.102706 5.928605 5.609602 4.022686 19 H 4.931214 1.795063 5.562551 3.716124 1.081261 11 12 13 14 15 11 C 0.000000 12 H 2.632114 0.000000 13 H 4.570491 2.494876 0.000000 14 H 1.081046 3.713040 5.563138 0.000000 15 O 2.536959 4.184663 5.618487 2.448208 0.000000 16 S 3.427061 5.120720 6.094563 3.150682 1.418791 17 O 4.419277 6.418393 7.395730 3.842955 2.591375 18 H 1.081674 2.426032 4.756575 1.799325 3.020686 19 H 2.720930 4.938493 6.014131 2.111872 3.045086 16 17 18 19 16 S 0.000000 17 O 1.415861 0.000000 18 H 4.176344 5.203043 0.000000 19 H 2.707634 2.924122 3.747136 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): 1.8371987 0.6483976 0.5694033 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 332.2593652948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000473 0.000108 0.000446 Rot= 1.000000 -0.000044 0.000068 -0.000055 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) = -0.936957030774E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-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=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-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 0.000124882 -0.000125284 -0.000412263 2 6 -0.000046036 0.000041901 0.000018851 3 6 -0.000485459 0.000160661 0.000538503 4 6 -0.000727465 0.000133104 0.000591088 5 6 -0.000673522 -0.000065609 0.000369307 6 6 -0.000197264 -0.000166288 -0.000178621 7 1 -0.000069041 0.000030480 0.000134962 8 1 0.000047829 -0.000012002 -0.000072679 9 1 0.000014627 0.000008725 -0.000006667 10 6 -0.000809596 0.000299169 0.001210799 11 6 -0.001160584 0.000259934 0.001105654 12 1 -0.000081737 -0.000012269 0.000050524 13 1 -0.000004946 -0.000025582 -0.000036403 14 1 -0.000086910 0.000030159 0.000075064 15 8 0.001703714 0.000215932 -0.001385178 16 16 0.002515031 0.000304655 -0.001953856 17 8 0.000140466 -0.001124849 -0.000275968 18 1 -0.000135514 0.000004445 0.000148781 19 1 -0.000068475 0.000042717 0.000078102 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515031 RMS 0.000645762 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005249025 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 3.50179 # 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 -2.758814 -1.154162 -0.469541 2 6 0 -1.623550 -1.555948 0.135756 3 6 0 -0.671327 -0.599403 0.722900 4 6 0 -0.998042 0.842884 0.597517 5 6 0 -2.243628 1.196722 -0.100239 6 6 0 -3.076505 0.261725 -0.597825 7 1 0 0.709102 -2.091828 1.392511 8 1 0 -3.472261 -1.865686 -0.884204 9 1 0 -1.373711 -2.612156 0.233291 10 6 0 0.452349 -1.044453 1.319528 11 6 0 -0.188659 1.815286 1.057383 12 1 0 -2.460163 2.261585 -0.195423 13 1 0 -4.000636 0.524661 -1.108786 14 1 0 0.738656 1.636569 1.583401 15 8 0 1.577541 1.189539 -0.699585 16 16 0 2.051688 -0.146557 -0.685728 17 8 0 3.229406 -0.737825 -0.169624 18 1 0 -0.392963 2.868592 0.920846 19 1 0 1.137997 -0.415329 1.869890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347828 0.000000 3 C 2.467241 1.471885 0.000000 4 C 2.868297 2.521682 1.484135 0.000000 5 C 2.434842 2.831498 2.525026 1.470901 0.000000 6 C 1.456750 2.439908 2.875889 2.467102 1.347402 7 H 4.046344 2.703307 2.140395 3.486960 4.664920 8 H 1.089595 2.134007 3.468644 3.956464 3.391530 9 H 2.130312 1.089728 2.187289 3.494436 3.921166 10 C 3.677550 2.443829 1.347843 2.487363 3.782446 11 C 4.213647 3.778033 2.485070 1.346159 2.438362 12 H 3.439719 3.922137 3.496928 2.186152 1.090817 13 H 2.183850 3.395343 3.962688 3.468185 2.134457 14 H 4.922910 4.227039 2.779943 2.148958 3.452843 15 O 4.934556 4.299126 3.206429 2.904526 3.867894 16 S 4.919648 4.021019 3.099050 3.453486 4.538385 17 O 6.010164 4.930899 4.003932 4.578042 5.805290 18 H 4.869598 4.659106 3.484775 2.138727 2.694945 19 H 4.604775 3.454617 2.150144 2.786520 4.232671 6 7 8 9 10 6 C 0.000000 7 H 4.881748 0.000000 8 H 2.182776 4.766379 0.000000 9 H 3.442303 2.439803 2.491972 0.000000 10 C 4.223168 1.080853 4.575306 2.640472 0.000000 11 C 3.673271 4.022913 5.301072 4.656792 2.942401 12 H 2.131020 5.614087 4.305012 5.011738 4.659151 13 H 1.088226 5.940045 2.458328 4.305987 5.309228 14 H 4.604714 3.733397 6.007219 4.933208 2.709147 15 O 4.746719 3.987283 5.904997 4.902350 3.214591 16 S 5.145170 3.147332 5.788679 4.319390 2.717564 17 O 6.398981 3.259682 6.833376 4.986395 3.166013 18 H 4.037761 5.103212 5.929053 5.610097 4.023111 19 H 4.930521 1.795130 5.562647 3.716608 1.081114 11 12 13 14 15 11 C 0.000000 12 H 2.632192 0.000000 13 H 4.570467 2.494834 0.000000 14 H 1.080994 3.713125 5.562832 0.000000 15 O 2.568650 4.207911 5.632546 2.472972 0.000000 16 S 3.450568 5.137737 6.104108 3.170574 1.417801 17 O 4.439267 6.431821 7.399284 3.861953 2.593116 18 H 1.081589 2.426485 4.756966 1.799283 3.054161 19 H 2.719527 4.937422 6.013455 2.109936 3.061209 16 17 18 19 16 S 0.000000 17 O 1.415267 0.000000 18 H 4.201014 5.226560 0.000000 19 H 2.727316 2.938982 3.745484 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): 1.8256500 0.6448727 0.5674347 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 331.8801711818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -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) = -0.967697926666E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-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=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-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 0.000124384 -0.000118200 -0.000383341 2 6 -0.000036870 0.000043791 0.000019112 3 6 -0.000455787 0.000157042 0.000499162 4 6 -0.000689577 0.000124640 0.000551919 5 6 -0.000645184 -0.000067663 0.000353992 6 6 -0.000190076 -0.000159806 -0.000155378 7 1 -0.000059226 0.000029892 0.000116869 8 1 0.000046915 -0.000010635 -0.000067352 9 1 0.000014798 0.000008978 -0.000005816 10 6 -0.000723481 0.000297810 0.001070661 11 6 -0.001068884 0.000241767 0.000985875 12 1 -0.000078691 -0.000013005 0.000049056 13 1 -0.000005521 -0.000024587 -0.000032056 14 1 -0.000081979 0.000028690 0.000071948 15 8 0.001612749 0.000212835 -0.001235041 16 16 0.002313063 0.000256921 -0.001777860 17 8 0.000109421 -0.001054789 -0.000263363 18 1 -0.000122383 0.000005437 0.000128112 19 1 -0.000063670 0.000040883 0.000073503 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313063 RMS 0.000593149 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005235692 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 3.77119 # 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 -2.757420 -1.155528 -0.473715 2 6 0 -1.623962 -1.555537 0.135912 3 6 0 -0.676097 -0.597692 0.728412 4 6 0 -1.005479 0.844443 0.603609 5 6 0 -2.250721 1.196089 -0.096317 6 6 0 -3.078743 0.259908 -0.599528 7 1 0 0.702033 -2.088029 1.406875 8 1 0 -3.466967 -1.867927 -0.893462 9 1 0 -1.371759 -2.611282 0.232475 10 6 0 0.444477 -1.041118 1.331093 11 6 0 -0.200429 1.817810 1.068051 12 1 0 -2.470482 2.260507 -0.188918 13 1 0 -4.001882 0.521337 -1.113088 14 1 0 0.728341 1.639906 1.591688 15 8 0 1.590926 1.191186 -0.709503 16 16 0 2.060928 -0.145386 -0.693003 17 8 0 3.230559 -0.746701 -0.171662 18 1 0 -0.408797 2.870908 0.936779 19 1 0 1.130293 -0.409578 1.878218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467427 1.472064 0.000000 4 C 2.868765 2.522135 1.484528 0.000000 5 C 2.435011 2.831643 2.525326 1.471114 0.000000 6 C 1.456893 2.439897 2.876041 2.467315 1.347322 7 H 4.046478 2.703544 2.140246 3.487151 4.665165 8 H 1.089567 2.133978 3.468851 3.956905 3.391591 9 H 2.130253 1.089738 2.187337 3.494844 3.921320 10 C 3.677304 2.443670 1.347418 2.487357 3.782418 11 C 4.213785 3.778201 2.485210 1.345829 2.438439 12 H 3.439875 3.922283 3.497230 2.186223 1.090805 13 H 2.183887 3.395277 3.962852 3.468412 2.134405 14 H 4.922486 4.226519 2.779305 2.148299 3.452700 15 O 4.946794 4.312159 3.226000 2.930155 3.890279 16 S 4.927976 4.031630 3.117098 3.473300 4.554767 17 O 6.009514 4.931043 4.011769 4.590947 5.815886 18 H 4.870084 4.659553 3.485119 2.138596 2.695364 19 H 4.604600 3.454674 2.149531 2.785448 4.231809 6 7 8 9 10 6 C 0.000000 7 H 4.881877 0.000000 8 H 2.182841 4.766608 0.000000 9 H 3.442347 2.440004 2.492028 0.000000 10 C 4.222919 1.080786 4.575112 2.640282 0.000000 11 C 3.673223 4.023036 5.301175 4.656936 2.942544 12 H 2.130957 5.614372 4.305036 5.011895 4.659201 13 H 1.088244 5.940187 2.458242 4.305971 5.308992 14 H 4.604314 3.732605 6.006784 4.932593 2.708575 15 O 4.762896 4.002803 5.913906 4.911577 3.234433 16 S 5.156473 3.167008 5.793526 4.326718 2.740842 17 O 6.403406 3.268697 6.828982 4.982100 3.179183 18 H 4.038090 5.103527 5.929481 5.610503 4.023371 19 H 4.929850 1.795207 5.562714 3.717020 1.080987 11 12 13 14 15 11 C 0.000000 12 H 2.632317 0.000000 13 H 4.570477 2.494792 0.000000 14 H 1.080953 3.713243 5.562555 0.000000 15 O 2.600252 4.231961 5.647219 2.498176 0.000000 16 S 3.474073 5.155202 6.113809 3.191061 1.416898 17 O 4.459291 6.445577 7.402865 3.881544 2.594816 18 H 1.081511 2.427000 4.757384 1.799265 3.087168 19 H 2.718170 4.936394 6.012798 2.108091 3.077488 16 17 18 19 16 S 0.000000 17 O 1.414713 0.000000 18 H 4.225371 5.249823 0.000000 19 H 2.747191 2.954112 3.743888 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): 1.8143782 0.6413571 0.5654375 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 331.5041174241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 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) = -0.995932705223E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-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=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=2.22D-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 0.000120822 -0.000111161 -0.000352003 2 6 -0.000027418 0.000045016 0.000016906 3 6 -0.000424642 0.000152516 0.000458632 4 6 -0.000650517 0.000117153 0.000512309 5 6 -0.000614390 -0.000068816 0.000334818 6 6 -0.000183565 -0.000153242 -0.000132741 7 1 -0.000050835 0.000028991 0.000101265 8 1 0.000045320 -0.000009390 -0.000061600 9 1 0.000015012 0.000009180 -0.000005438 10 6 -0.000647175 0.000292086 0.000947586 11 6 -0.000988556 0.000226522 0.000883413 12 1 -0.000075156 -0.000013570 0.000046750 13 1 -0.000006120 -0.000023595 -0.000027909 14 1 -0.000077515 0.000027491 0.000068627 15 8 0.001528271 0.000208217 -0.001102449 16 16 0.002125902 0.000214251 -0.001618213 17 8 0.000081151 -0.000986560 -0.000250067 18 1 -0.000111414 0.000006091 0.000111188 19 1 -0.000059173 0.000038820 0.000068927 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125902 RMS 0.000545211 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005313917 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 4.04059 # 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 -2.755971 -1.156922 -0.477865 2 6 0 -1.624281 -1.555077 0.136052 3 6 0 -0.680917 -0.595876 0.733901 4 6 0 -1.013105 0.846020 0.609738 5 6 0 -2.258024 1.195400 -0.092292 6 6 0 -3.081109 0.257999 -0.601116 7 1 0 0.695418 -2.083996 1.420431 8 1 0 -3.461515 -1.870239 -0.902699 9 1 0 -1.369605 -2.610330 0.231612 10 6 0 0.436825 -1.037580 1.342241 11 6 0 -0.212272 1.820409 1.078480 12 1 0 -2.481164 2.259332 -0.182228 13 1 0 -4.003316 0.517864 -1.117175 14 1 0 0.717653 1.643446 1.600316 15 8 0 1.604713 1.192957 -0.719142 16 16 0 2.070146 -0.144306 -0.700216 17 8 0 3.231575 -0.755746 -0.173743 18 1 0 -0.424516 2.873236 0.951920 19 1 0 1.122460 -0.403725 1.886694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347644 0.000000 3 C 2.467590 1.472218 0.000000 4 C 2.869188 2.522536 1.484867 0.000000 5 C 2.435167 2.831766 2.525576 1.471305 0.000000 6 C 1.457019 2.439879 2.876159 2.467505 1.347254 7 H 4.046614 2.703773 2.140122 3.487301 4.665361 8 H 1.089540 2.133954 3.469032 3.957303 3.391650 9 H 2.130203 1.089747 2.187375 3.495201 3.921452 10 C 3.677088 2.443533 1.347044 2.487329 3.782367 11 C 4.213919 3.778339 2.485317 1.345543 2.438533 12 H 3.440016 3.922406 3.497484 2.186289 1.090793 13 H 2.183917 3.395214 3.962983 3.468614 2.134358 14 H 4.922089 4.226023 2.778712 2.147709 3.452582 15 O 4.959406 4.325442 3.245822 2.956223 3.913270 16 S 4.936217 4.042080 3.135117 3.493302 4.571372 17 O 6.008672 4.930947 4.019574 4.603999 5.826603 18 H 4.870538 4.659939 3.485400 2.138487 2.695786 19 H 4.604419 3.454699 2.148959 2.784442 4.230988 6 7 8 9 10 6 C 0.000000 7 H 4.881982 0.000000 8 H 2.182900 4.766835 0.000000 9 H 3.442381 2.440213 2.492084 0.000000 10 C 4.222679 1.080727 4.574946 2.640120 0.000000 11 C 3.673200 4.023085 5.301277 4.657044 2.942617 12 H 2.130901 5.614596 4.305058 5.012029 4.659216 13 H 1.088262 5.940305 2.458167 4.305956 5.308765 14 H 4.603950 3.731846 6.006372 4.931999 2.708019 15 O 4.779644 4.017836 5.923134 4.920924 3.254006 16 S 5.167891 3.185815 5.798199 4.333759 2.763568 17 O 6.407832 3.276848 6.824289 4.977415 3.191907 18 H 4.038424 5.103715 5.929884 5.610841 4.023523 19 H 4.929206 1.795293 5.562751 3.717364 1.080877 11 12 13 14 15 11 C 0.000000 12 H 2.632472 0.000000 13 H 4.570508 2.494751 0.000000 14 H 1.080920 3.713382 5.562305 0.000000 15 O 2.631839 4.256738 5.662523 2.523826 0.000000 16 S 3.497613 5.173027 6.123664 3.212124 1.416072 17 O 4.479366 6.459578 7.406470 3.901693 2.596456 18 H 1.081439 2.427544 4.757808 1.799264 3.119865 19 H 2.716890 4.935425 6.012166 2.106369 3.093920 16 17 18 19 16 S 0.000000 17 O 1.414196 0.000000 18 H 4.249524 5.272915 0.000000 19 H 2.767221 2.969459 3.742381 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): 1.8033787 0.6378558 0.5634139 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 331.1312832898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 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) = -0.102190223121E-01 A.U. after 13 cycles NFock= 12 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=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-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 0.000115009 -0.000104328 -0.000319856 2 6 -0.000018109 0.000045662 0.000013204 3 6 -0.000393297 0.000147360 0.000418557 4 6 -0.000611410 0.000110447 0.000473398 5 6 -0.000582088 -0.000069144 0.000313139 6 6 -0.000177626 -0.000146792 -0.000111392 7 1 -0.000043707 0.000027941 0.000087929 8 1 0.000043220 -0.000008296 -0.000055737 9 1 0.000015236 0.000009345 -0.000005394 10 6 -0.000580023 0.000283666 0.000840247 11 6 -0.000917811 0.000212902 0.000796138 12 1 -0.000071291 -0.000013939 0.000043864 13 1 -0.000006723 -0.000022627 -0.000024028 14 1 -0.000073479 0.000026387 0.000065332 15 8 0.001449316 0.000202380 -0.000986114 16 16 0.001954595 0.000177308 -0.001474602 17 8 0.000055381 -0.000921362 -0.000236520 18 1 -0.000102150 0.000006424 0.000097352 19 1 -0.000055043 0.000036666 0.000064483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954595 RMS 0.000501812 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005454521 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 4.30999 # 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 -2.754493 -1.158341 -0.481944 2 6 0 -1.624496 -1.554572 0.136155 3 6 0 -0.685756 -0.593964 0.739328 4 6 0 -1.020886 0.847615 0.615870 5 6 0 -2.265501 1.194658 -0.088213 6 6 0 -3.083606 0.256002 -0.602570 7 1 0 0.689229 -2.079759 1.433235 8 1 0 -3.455966 -1.872614 -0.911815 9 1 0 -1.367235 -2.609302 0.230661 10 6 0 0.429384 -1.033862 1.352995 11 6 0 -0.224211 1.823085 1.088719 12 1 0 -2.492132 2.258063 -0.175455 13 1 0 -4.004948 0.514250 -1.121016 14 1 0 0.706600 1.647185 1.609281 15 8 0 1.618896 1.194847 -0.728515 16 16 0 2.079331 -0.143313 -0.707369 17 8 0 3.232444 -0.764940 -0.175858 18 1 0 -0.440195 2.875585 0.966409 19 1 0 1.114518 -0.397786 1.895296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467732 1.472352 0.000000 4 C 2.869573 2.522890 1.485161 0.000000 5 C 2.435311 2.831871 2.525785 1.471476 0.000000 6 C 1.457131 2.439855 2.876250 2.467674 1.347194 7 H 4.046744 2.703989 2.140018 3.487419 4.665516 8 H 1.089514 2.133934 3.469191 3.957662 3.391708 9 H 2.130159 1.089757 2.187406 3.495515 3.921565 10 C 3.676896 2.443411 1.346712 2.487286 3.782300 11 C 4.214049 3.778458 2.485401 1.345295 2.438639 12 H 3.440143 3.922510 3.497697 2.186350 1.090781 13 H 2.183944 3.395152 3.963086 3.468794 2.134317 14 H 4.921723 4.225560 2.778168 2.147181 3.452485 15 O 4.972405 4.338957 3.265857 2.982681 3.936817 16 S 4.944386 4.052347 3.153050 3.513438 4.588147 17 O 6.007651 4.930592 4.027293 4.617140 5.837389 18 H 4.870961 4.660277 3.485632 2.138397 2.696199 19 H 4.604232 3.454696 2.148425 2.783505 4.230215 6 7 8 9 10 6 C 0.000000 7 H 4.882065 0.000000 8 H 2.182955 4.767054 0.000000 9 H 3.442407 2.440419 2.492139 0.000000 10 C 4.222450 1.080674 4.574802 2.639978 0.000000 11 C 3.673193 4.023089 5.301374 4.657126 2.942648 12 H 2.130849 5.614770 4.305078 5.012142 4.659205 13 H 1.088278 5.940401 2.458102 4.305942 5.308548 14 H 4.603622 3.731140 6.005986 4.931437 2.707498 15 O 4.796959 4.032429 5.932717 4.930369 3.273342 16 S 5.179416 3.203809 5.802740 4.340486 2.785768 17 O 6.412245 3.284185 6.819340 4.972321 3.204193 18 H 4.038754 5.103818 5.930261 5.611124 4.023605 19 H 4.928591 1.795383 5.562761 3.717648 1.080783 11 12 13 14 15 11 C 0.000000 12 H 2.632643 0.000000 13 H 4.570553 2.494711 0.000000 14 H 1.080895 3.713535 5.562081 0.000000 15 O 2.663469 4.282156 5.678458 2.549938 0.000000 16 S 3.521215 5.191129 6.133673 3.233750 1.415316 17 O 4.499498 6.473741 7.410094 3.922366 2.598024 18 H 1.081372 2.428092 4.758226 1.799275 3.152381 19 H 2.715700 4.934518 6.011562 2.104782 3.110508 16 17 18 19 16 S 0.000000 17 O 1.413716 0.000000 18 H 4.273557 5.295892 0.000000 19 H 2.787379 2.984977 3.740979 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): 1.7926454 0.6343728 0.5613664 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 330.7617717243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -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) = -0.104583056449E-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=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-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 0.000107719 -0.000097786 -0.000288212 2 6 -0.000009325 0.000045811 0.000008899 3 6 -0.000362783 0.000141744 0.000380245 4 6 -0.000573095 0.000104338 0.000436134 5 6 -0.000549083 -0.000068759 0.000290161 6 6 -0.000171999 -0.000140564 -0.000091876 7 1 -0.000037677 0.000026835 0.000076593 8 1 0.000040794 -0.000007356 -0.000050015 9 1 0.000015418 0.000009482 -0.000005531 10 6 -0.000521148 0.000273604 0.000747029 11 6 -0.000854987 0.000200116 0.000721733 12 1 -0.000067236 -0.000014107 0.000040626 13 1 -0.000007274 -0.000021684 -0.000020500 14 1 -0.000069821 0.000025287 0.000062164 15 8 0.001375106 0.000195596 -0.000884377 16 16 0.001799046 0.000146209 -0.001346217 17 8 0.000031838 -0.000859751 -0.000223090 18 1 -0.000094203 0.000006483 0.000085996 19 1 -0.000051290 0.000034502 0.000060238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799046 RMS 0.000462668 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005638905 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 4.57940 # 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 -2.753006 -1.159784 -0.485915 2 6 0 -1.624603 -1.554023 0.136209 3 6 0 -0.690587 -0.591963 0.744664 4 6 0 -1.028792 0.849226 0.621977 5 6 0 -2.273115 1.193864 -0.084125 6 6 0 -3.086231 0.253922 -0.603880 7 1 0 0.683433 -2.075342 1.445348 8 1 0 -3.450372 -1.875049 -0.920727 9 1 0 -1.364642 -2.608200 0.229596 10 6 0 0.422143 -1.029989 1.363378 11 6 0 -0.236258 1.825830 1.098810 12 1 0 -2.503317 2.256706 -0.168690 13 1 0 -4.006781 0.510500 -1.124592 14 1 0 0.695190 1.651106 1.618586 15 8 0 1.633462 1.196848 -0.737639 16 16 0 2.088477 -0.142400 -0.714462 17 8 0 3.233153 -0.774264 -0.177995 18 1 0 -0.455883 2.877956 0.980363 19 1 0 1.106479 -0.391774 1.904007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467857 1.472469 0.000000 4 C 2.869923 2.523206 1.485417 0.000000 5 C 2.435444 2.831960 2.525958 1.471630 0.000000 6 C 1.457230 2.439827 2.876318 2.467827 1.347143 7 H 4.046868 2.704192 2.139930 3.487515 4.665637 8 H 1.089489 2.133917 3.469330 3.957987 3.391764 9 H 2.130122 1.089766 2.187432 3.495791 3.921662 10 C 3.676724 2.443302 1.346418 2.487235 3.782222 11 C 4.214174 3.778560 2.485470 1.345078 2.438750 12 H 3.440258 3.922595 3.497874 2.186407 1.090769 13 H 2.183966 3.395091 3.963166 3.468956 2.134281 14 H 4.921390 4.225132 2.777675 2.146708 3.452409 15 O 4.985798 4.352688 3.286072 3.009484 3.960863 16 S 4.952501 4.062424 3.170860 3.533661 4.605042 17 O 6.006458 4.929964 4.034881 4.630319 5.848189 18 H 4.871354 4.660574 3.485826 2.138320 2.696597 19 H 4.604041 3.454670 2.147929 2.782637 4.229488 6 7 8 9 10 6 C 0.000000 7 H 4.882129 0.000000 8 H 2.183005 4.767261 0.000000 9 H 3.442426 2.440615 2.492193 0.000000 10 C 4.222230 1.080627 4.574673 2.639851 0.000000 11 C 3.673200 4.023067 5.301469 4.657189 2.942651 12 H 2.130803 5.614903 4.305098 5.012237 4.659175 13 H 1.088294 5.940478 2.458046 4.305928 5.308339 14 H 4.603328 3.730492 6.005628 4.930912 2.707020 15 O 4.814822 4.046630 5.942680 4.939896 3.292472 16 S 5.191041 3.221055 5.807191 4.346890 2.807473 17 O 6.416631 3.290763 6.814168 4.966807 3.216054 18 H 4.039074 5.103863 5.930613 5.611364 4.023639 19 H 4.928006 1.795477 5.562745 3.717881 1.080701 11 12 13 14 15 11 C 0.000000 12 H 2.632825 0.000000 13 H 4.570608 2.494672 0.000000 14 H 1.080875 3.713699 5.561883 0.000000 15 O 2.695184 4.308126 5.695011 2.576528 0.000000 16 S 3.544895 5.209429 6.143831 3.255921 1.414624 17 O 4.519683 6.487985 7.413724 3.943523 2.599517 18 H 1.081311 2.428634 4.758631 1.799294 3.184811 19 H 2.714600 4.933675 6.010985 2.103326 3.127255 16 17 18 19 16 S 0.000000 17 O 1.413270 0.000000 18 H 4.297529 5.318786 0.000000 19 H 2.807649 3.000629 3.739683 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): 1.7821697 0.6309114 0.5592982 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 330.3956986724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -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) = -0.106792142261E-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=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-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 0.000099687 -0.000091588 -0.000258053 2 6 -0.000001443 0.000045533 0.000004753 3 6 -0.000333798 0.000135783 0.000344597 4 6 -0.000536147 0.000098657 0.000401181 5 6 -0.000516052 -0.000067794 0.000266898 6 6 -0.000166364 -0.000134572 -0.000074630 7 1 -0.000032588 0.000025716 0.000066985 8 1 0.000038197 -0.000006557 -0.000044605 9 1 0.000015508 0.000009592 -0.000005723 10 6 -0.000469648 0.000262536 0.000666298 11 6 -0.000798608 0.000187749 0.000657942 12 1 -0.000063114 -0.000014088 0.000037243 13 1 -0.000007724 -0.000020766 -0.000017372 14 1 -0.000066471 0.000024142 0.000059133 15 8 0.001304976 0.000188122 -0.000795416 16 16 0.001658511 0.000120688 -0.001231983 17 8 0.000010246 -0.000801847 -0.000210067 18 1 -0.000087272 0.000006324 0.000076601 19 1 -0.000047897 0.000032371 0.000056221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658511 RMS 0.000427412 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005855269 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 4.84880 # 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 -2.751527 -1.161248 -0.489752 2 6 0 -1.624604 -1.553433 0.136208 3 6 0 -0.695392 -0.589886 0.749892 4 6 0 -1.036797 0.850850 0.628040 5 6 0 -2.280830 1.193021 -0.080061 6 6 0 -3.088978 0.251767 -0.605046 7 1 0 0.677999 -2.070771 1.456833 8 1 0 -3.444775 -1.877535 -0.929381 9 1 0 -1.361833 -2.607028 0.228410 10 6 0 0.415088 -1.025982 1.373419 11 6 0 -0.248418 1.828636 1.108789 12 1 0 -2.514654 2.255265 -0.162007 13 1 0 -4.008807 0.506624 -1.127904 14 1 0 0.683438 1.655186 1.628228 15 8 0 1.648394 1.198955 -0.746527 16 16 0 2.097581 -0.141556 -0.721504 17 8 0 3.233689 -0.783700 -0.180146 18 1 0 -0.471610 2.880345 0.993880 19 1 0 1.098357 -0.385700 1.912815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347438 0.000000 3 C 2.467967 1.472571 0.000000 4 C 2.870243 2.523488 1.485640 0.000000 5 C 2.435567 2.832034 2.526102 1.471769 0.000000 6 C 1.457319 2.439794 2.876367 2.467964 1.347098 7 H 4.046983 2.704380 2.139857 3.487591 4.665732 8 H 1.089465 2.133904 3.469453 3.958283 3.391818 9 H 2.130090 1.089776 2.187452 3.496036 3.921745 10 C 3.676568 2.443203 1.346154 2.487179 3.782136 11 C 4.214296 3.778650 2.485526 1.344889 2.438866 12 H 3.440362 3.922665 3.498021 2.186462 1.090756 13 H 2.183984 3.395031 3.963227 3.469102 2.134249 14 H 4.921090 4.224739 2.777228 2.146286 3.452352 15 O 4.999579 4.366620 3.306441 3.036587 3.985349 16 S 4.960577 4.072312 3.188527 3.553936 4.622015 17 O 6.005099 4.929054 4.042303 4.643487 5.858955 18 H 4.871721 4.660836 3.485989 2.138254 2.696978 19 H 4.603848 3.454628 2.147468 2.781832 4.228809 6 7 8 9 10 6 C 0.000000 7 H 4.882176 0.000000 8 H 2.183051 4.767455 0.000000 9 H 3.442439 2.440801 2.492246 0.000000 10 C 4.222019 1.080585 4.574557 2.639734 0.000000 11 C 3.673217 4.023028 5.301560 4.657238 2.942637 12 H 2.130760 5.615003 4.305116 5.012316 4.659130 13 H 1.088310 5.940537 2.457999 4.305913 5.308139 14 H 4.603067 3.729900 6.005300 4.930425 2.706584 15 O 4.833205 4.060488 5.953032 4.949491 3.311428 16 S 5.202754 3.237627 5.811587 4.352979 2.828726 17 O 6.420969 3.296634 6.808797 4.960873 3.227503 18 H 4.039382 5.103869 5.930942 5.611569 4.023639 19 H 4.927450 1.795573 5.562706 3.718071 1.080632 11 12 13 14 15 11 C 0.000000 12 H 2.633013 0.000000 13 H 4.570671 2.494634 0.000000 14 H 1.080860 3.713869 5.561710 0.000000 15 O 2.727011 4.334561 5.712152 2.603603 0.000000 16 S 3.568661 5.227857 6.154126 3.278616 1.413988 17 O 4.539903 6.502236 7.417339 3.965118 2.600936 18 H 1.081255 2.429162 4.759021 1.799319 3.217220 19 H 2.713586 4.932893 6.010436 2.101991 3.144165 16 17 18 19 16 S 0.000000 17 O 1.412855 0.000000 18 H 4.321478 5.341611 0.000000 19 H 2.828019 3.016377 3.738488 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): 1.7719406 0.6274746 0.5572127 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 330.0331847796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -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) = -0.108835675616E-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=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-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 0.000091502 -0.000085764 -0.000230031 2 6 0.000005252 0.000044874 0.000001304 3 6 -0.000306817 0.000129557 0.000312193 4 6 -0.000500906 0.000093268 0.000368900 5 6 -0.000483544 -0.000066397 0.000244132 6 6 -0.000160425 -0.000128761 -0.000059899 7 1 -0.000028305 0.000024600 0.000058853 8 1 0.000035565 -0.000005875 -0.000039617 9 1 0.000015471 0.000009667 -0.000005864 10 6 -0.000424628 0.000250836 0.000596508 11 6 -0.000747409 0.000175605 0.000602733 12 1 -0.000059021 -0.000013912 0.000033868 13 1 -0.000008027 -0.000019866 -0.000014676 14 1 -0.000063360 0.000022939 0.000056202 15 8 0.001238383 0.000180194 -0.000717397 16 16 0.001531831 0.000100254 -0.001130703 17 8 -0.000009610 -0.000747510 -0.000197672 18 1 -0.000081119 0.000006005 0.000068725 19 1 -0.000044831 0.000030285 0.000052444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531831 RMS 0.000395641 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006103187 at pt 95 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 = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 5.11821 # 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 -2.750067 -1.162733 -0.493439 2 6 0 -1.624503 -1.552807 0.136157 3 6 0 -0.700162 -0.587743 0.755007 4 6 0 -1.044879 0.852481 0.634046 5 6 0 -2.288614 1.192133 -0.076052 6 6 0 -3.091832 0.249541 -0.606077 7 1 0 0.672893 -2.066066 1.467753 8 1 0 -3.439205 -1.880067 -0.937740 9 1 0 -1.358820 -2.605789 0.227110 10 6 0 0.408204 -1.021860 1.383149 11 6 0 -0.260688 1.831488 1.118681 12 1 0 -2.526084 2.253747 -0.155462 13 1 0 -4.011008 0.502632 -1.130967 14 1 0 0.671362 1.659398 1.638200 15 8 0 1.663666 1.201161 -0.755192 16 16 0 2.106641 -0.140769 -0.728503 17 8 0 3.234040 -0.793231 -0.182303 18 1 0 -0.487389 2.882744 1.007033 19 1 0 1.090161 -0.379579 1.921710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347383 0.000000 3 C 2.468064 1.472661 0.000000 4 C 2.870536 2.523741 1.485834 0.000000 5 C 2.435682 2.832097 2.526221 1.471897 0.000000 6 C 1.457398 2.439759 2.876400 2.468088 1.347059 7 H 4.047090 2.704554 2.139796 3.487653 4.665803 8 H 1.089442 2.133892 3.469560 3.958551 3.391870 9 H 2.130063 1.089785 2.187468 3.496253 3.921816 10 C 3.676425 2.443111 1.345918 2.487118 3.782044 11 C 4.214415 3.778730 2.485573 1.344723 2.438984 12 H 3.440456 3.922722 3.498143 2.186513 1.090744 13 H 2.184000 3.394973 3.963271 3.469235 2.134221 14 H 4.920821 4.224381 2.776824 2.145908 3.452311 15 O 5.013736 4.380742 3.326945 3.063948 4.010216 16 S 4.968629 4.082025 3.206046 3.574236 4.639028 17 O 6.003571 4.927861 4.049533 4.656601 5.869639 18 H 4.872064 4.661069 3.486125 2.138196 2.697341 19 H 4.603653 3.454572 2.147041 2.781087 4.228174 6 7 8 9 10 6 C 0.000000 7 H 4.882209 0.000000 8 H 2.183094 4.767635 0.000000 9 H 3.442447 2.440975 2.492298 0.000000 10 C 4.221816 1.080548 4.574451 2.639627 0.000000 11 C 3.673244 4.022977 5.301649 4.657276 2.942610 12 H 2.130720 5.615075 4.305133 5.012381 4.659074 13 H 1.088324 5.940580 2.457957 4.305898 5.307946 14 H 4.602837 3.729361 6.005002 4.929973 2.706186 15 O 4.852070 4.074050 5.963772 4.959154 3.330241 16 S 5.214542 3.253604 5.815956 4.358777 2.849576 17 O 6.425232 3.301857 6.803241 4.954528 3.238558 18 H 4.039679 5.103845 5.931250 5.611744 4.023615 19 H 4.926923 1.795668 5.562650 3.718224 1.080573 11 12 13 14 15 11 C 0.000000 12 H 2.633204 0.000000 13 H 4.570741 2.494597 0.000000 14 H 1.080848 3.714046 5.561563 0.000000 15 O 2.758958 4.361378 5.729841 2.631155 0.000000 16 S 3.592510 5.246353 6.164541 3.301804 1.413405 17 O 4.560135 6.516427 7.420913 3.987096 2.602283 18 H 1.081202 2.429672 4.759398 1.799347 3.249646 19 H 2.712649 4.932168 6.009914 2.100761 3.161242 16 17 18 19 16 S 0.000000 17 O 1.412470 0.000000 18 H 4.345423 5.364358 0.000000 19 H 2.848489 3.032192 3.737385 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): 1.7619439 0.6240649 0.5551135 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 329.6743394327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -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) = -0.110729674236E-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=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-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 0.000083593 -0.000080307 -0.000204511 2 6 0.000010616 0.000043885 -0.000001114 3 6 -0.000282088 0.000123107 0.000283287 4 6 -0.000467562 0.000088048 0.000339439 5 6 -0.000451932 -0.000064703 0.000222379 6 6 -0.000153981 -0.000123077 -0.000047739 7 1 -0.000024709 0.000023492 0.000051972 8 1 0.000033000 -0.000005284 -0.000035105 9 1 0.000015280 0.000009699 -0.000005892 10 6 -0.000385303 0.000238716 0.000536274 11 6 -0.000700333 0.000163630 0.000554324 12 1 -0.000055030 -0.000013613 0.000030617 13 1 -0.000008156 -0.000018977 -0.000012413 14 1 -0.000060424 0.000021682 0.000053325 15 8 0.001174879 0.000172018 -0.000648561 16 16 0.001417701 0.000084313 -0.001041142 17 8 -0.000027932 -0.000696458 -0.000186077 18 1 -0.000075560 0.000005578 0.000062020 19 1 -0.000042058 0.000028252 0.000048918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417701 RMS 0.000366951 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 35 Maximum DWI gradient std dev = 0.006385248 at pt 95 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 = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 5.38761 # 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 -2.748632 -1.164237 -0.496969 2 6 0 -1.624312 -1.552150 0.136069 3 6 0 -0.704893 -0.585545 0.760015 4 6 0 -1.053018 0.854113 0.639992 5 6 0 -2.296439 1.191201 -0.072116 6 6 0 -3.094778 0.247250 -0.606985 7 1 0 0.668079 -2.061250 1.478175 8 1 0 -3.433680 -1.882639 -0.945792 9 1 0 -1.355628 -2.604491 0.225718 10 6 0 0.401473 -1.017645 1.392603 11 6 0 -0.273056 1.834370 1.128504 12 1 0 -2.537558 2.252159 -0.149096 13 1 0 -4.013360 0.498537 -1.133809 14 1 0 0.658990 1.663713 1.648481 15 8 0 1.679254 1.203461 -0.763644 16 16 0 2.115659 -0.140024 -0.735474 17 8 0 3.234192 -0.802841 -0.184461 18 1 0 -0.503218 2.885140 1.019874 19 1 0 1.081898 -0.373426 1.930686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468149 1.472741 0.000000 4 C 2.870805 2.523968 1.486005 0.000000 5 C 2.435789 2.832150 2.526319 1.472013 0.000000 6 C 1.457469 2.439721 2.876419 2.468201 1.347024 7 H 4.047189 2.704716 2.139746 3.487702 4.665856 8 H 1.089420 2.133883 3.469655 3.958797 3.391920 9 H 2.130040 1.089794 2.187481 3.496447 3.921876 10 C 3.676293 2.443027 1.345706 2.487055 3.781948 11 C 4.214532 3.778801 2.485610 1.344577 2.439104 12 H 3.440542 3.922767 3.498244 2.186562 1.090732 13 H 2.184014 3.394916 3.963301 3.469356 2.134196 14 H 4.920584 4.224054 2.776457 2.145571 3.452287 15 O 5.028249 4.395045 3.347571 3.091528 4.035405 16 S 4.976668 4.091585 3.223428 3.594541 4.656051 17 O 6.001871 4.926385 4.056556 4.669624 5.880196 18 H 4.872386 4.661277 3.486238 2.138145 2.697686 19 H 4.603461 3.454506 2.146646 2.780397 4.227580 6 7 8 9 10 6 C 0.000000 7 H 4.882229 0.000000 8 H 2.183134 4.767803 0.000000 9 H 3.442450 2.441137 2.492349 0.000000 10 C 4.221621 1.080515 4.574353 2.639528 0.000000 11 C 3.673279 4.022917 5.301736 4.657304 2.942572 12 H 2.130684 5.615124 4.305150 5.012434 4.659008 13 H 1.088339 5.940609 2.457921 4.305883 5.307760 14 H 4.602637 3.728865 6.004733 4.929555 2.705821 15 O 4.871372 4.087366 5.974888 4.968888 3.348945 16 S 5.226389 3.269073 5.820318 4.364324 2.870080 17 O 6.429392 3.306492 6.797507 4.947792 3.249242 18 H 4.039965 5.103798 5.931540 5.611893 4.023571 19 H 4.926422 1.795763 5.562580 3.718347 1.080523 11 12 13 14 15 11 C 0.000000 12 H 2.633396 0.000000 13 H 4.570818 2.494562 0.000000 14 H 1.080839 3.714226 5.561441 0.000000 15 O 2.791019 4.388502 5.748025 2.659157 0.000000 16 S 3.616435 5.264865 6.175054 3.325446 1.412867 17 O 4.580344 6.530496 7.424409 4.009393 2.603561 18 H 1.081153 2.430164 4.759761 1.799378 3.282097 19 H 2.711782 4.931496 6.009417 2.099624 3.178493 16 17 18 19 16 S 0.000000 17 O 1.412111 0.000000 18 H 4.369368 5.387009 0.000000 19 H 2.869067 3.048051 3.736365 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): 1.7521630 0.6206842 0.5530042 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 329.3192519767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000485 0.000131 0.000399 Rot= 1.000000 -0.000033 0.000059 -0.000069 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) = -0.112488082079E-01 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-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 0.000076246 -0.000075214 -0.000181605 2 6 0.000014590 0.000042599 -0.000002387 3 6 -0.000259665 0.000116457 0.000257896 4 6 -0.000436161 0.000082922 0.000312731 5 6 -0.000421499 -0.000062836 0.000201963 6 6 -0.000146909 -0.000117451 -0.000038052 7 1 -0.000021705 0.000022390 0.000046164 8 1 0.000030570 -0.000004759 -0.000031078 9 1 0.000014929 0.000009678 -0.000005770 10 6 -0.000350997 0.000226308 0.000484388 11 6 -0.000656520 0.000151832 0.000511225 12 1 -0.000051183 -0.000013228 0.000027558 13 1 -0.000008099 -0.000018091 -0.000010566 14 1 -0.000057597 0.000020383 0.000050451 15 8 0.001114086 0.000163756 -0.000587298 16 16 0.001314795 0.000072278 -0.000962071 17 8 -0.000044875 -0.000648379 -0.000175408 18 1 -0.000070457 0.000005087 0.000056212 19 1 -0.000039548 0.000026268 0.000045647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314795 RMS 0.000340958 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006710933 at pt 95 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 = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 5.65702 # 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 -2.747225 -1.165757 -0.500342 2 6 0 -1.624044 -1.551467 0.135960 3 6 0 -0.709586 -0.583306 0.764929 4 6 0 -1.061198 0.855738 0.645876 5 6 0 -2.304279 1.190228 -0.068268 6 6 0 -3.097794 0.244902 -0.607792 7 1 0 0.663516 -2.056347 1.488168 8 1 0 -3.428211 -1.885244 -0.953536 9 1 0 -1.352288 -2.603142 0.224267 10 6 0 0.394874 -1.013358 1.401822 11 6 0 -0.285507 1.837268 1.138264 12 1 0 -2.549036 2.250506 -0.142932 13 1 0 -4.015830 0.494350 -1.136467 14 1 0 0.646356 1.668102 1.659040 15 8 0 1.695132 1.205851 -0.771885 16 16 0 2.124639 -0.139306 -0.742432 17 8 0 3.234134 -0.812514 -0.186620 18 1 0 -0.519083 2.887523 1.032435 19 1 0 1.073570 -0.367256 1.939745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347289 0.000000 3 C 2.468225 1.472811 0.000000 4 C 2.871053 2.524173 1.486154 0.000000 5 C 2.435889 2.832194 2.526399 1.472119 0.000000 6 C 1.457533 2.439682 2.876427 2.468304 1.346994 7 H 4.047280 2.704866 2.139703 3.487741 4.665892 8 H 1.089398 2.133876 3.469739 3.959022 3.391969 9 H 2.130020 1.089803 2.187491 3.496618 3.921928 10 C 3.676171 2.442948 1.345514 2.486990 3.781849 11 C 4.214646 3.778865 2.485639 1.344449 2.439225 12 H 3.440620 3.922803 3.498325 2.186608 1.090719 13 H 2.184025 3.394860 3.963319 3.469466 2.134174 14 H 4.920374 4.223756 2.776122 2.145269 3.452276 15 O 5.043093 4.409525 3.368315 3.119292 4.060863 16 S 4.984703 4.101023 3.240695 3.614840 4.673058 17 O 5.999988 4.924632 4.063362 4.682520 5.890586 18 H 4.872689 4.661463 3.486332 2.138099 2.698014 19 H 4.603271 3.454435 2.146279 2.779757 4.227025 6 7 8 9 10 6 C 0.000000 7 H 4.882238 0.000000 8 H 2.183171 4.767958 0.000000 9 H 3.442451 2.441289 2.492399 0.000000 10 C 4.221432 1.080486 4.574262 2.639436 0.000000 11 C 3.673322 4.022849 5.301821 4.657322 2.942524 12 H 2.130651 5.615154 4.305166 5.012478 4.658935 13 H 1.088352 5.940626 2.457890 4.305869 5.307579 14 H 4.602465 3.728406 6.004492 4.929166 2.705482 15 O 4.891062 4.100489 5.986360 4.978706 3.367575 16 S 5.238277 3.284129 5.824689 4.369669 2.890308 17 O 6.433415 3.310607 6.791594 4.940693 3.259584 18 H 4.040240 5.103733 5.931814 5.612020 4.023510 19 H 4.925948 1.795855 5.562499 3.718446 1.080481 11 12 13 14 15 11 C 0.000000 12 H 2.633589 0.000000 13 H 4.570901 2.494529 0.000000 14 H 1.080831 3.714409 5.561343 0.000000 15 O 2.823169 4.415863 5.766648 2.687564 0.000000 16 S 3.640421 5.283355 6.185639 3.349495 1.412371 17 O 4.600493 6.544391 7.427791 4.031936 2.604776 18 H 1.081107 2.430636 4.760110 1.799408 3.314565 19 H 2.710976 4.930872 6.008946 2.098568 3.195926 16 17 18 19 16 S 0.000000 17 O 1.411777 0.000000 18 H 4.393304 5.409530 0.000000 19 H 2.889772 3.063939 3.735417 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): 1.7425792 0.6173340 0.5508884 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 328.9679828973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000487 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 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) = -0.114122950643E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-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 0.000069618 -0.000070466 -0.000161282 2 6 0.000017221 0.000041044 -0.000002519 3 6 -0.000239514 0.000109636 0.000235865 4 6 -0.000406657 0.000077813 0.000288577 5 6 -0.000392392 -0.000060892 0.000183025 6 6 -0.000139220 -0.000111840 -0.000030612 7 1 -0.000019214 0.000021285 0.000041276 8 1 0.000028319 -0.000004279 -0.000027518 9 1 0.000014429 0.000009594 -0.000005495 10 6 -0.000321126 0.000213693 0.000439798 11 6 -0.000615280 0.000140274 0.000472226 12 1 -0.000047511 -0.000012788 0.000024729 13 1 -0.000007867 -0.000017204 -0.000009088 14 1 -0.000054835 0.000019063 0.000047552 15 8 0.001055694 0.000155593 -0.000532201 16 16 0.001221898 0.000063528 -0.000892283 17 8 -0.000060586 -0.000602957 -0.000165770 18 1 -0.000065703 0.000004564 0.000051082 19 1 -0.000037274 0.000024342 0.000042637 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221898 RMS 0.000317312 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 37 Maximum DWI gradient std dev = 0.007091948 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 5.92643 # 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 -2.745844 -1.167292 -0.503565 2 6 0 -1.623714 -1.550765 0.135851 3 6 0 -0.714246 -0.581040 0.769771 4 6 0 -1.069407 0.857350 0.651702 5 6 0 -2.312113 1.189215 -0.064517 6 6 0 -3.100859 0.242503 -0.608519 7 1 0 0.659160 -2.051380 1.497806 8 1 0 -3.422800 -1.887875 -0.960987 9 1 0 -1.348832 -2.601750 0.222796 10 6 0 0.388381 -1.009021 1.410851 11 6 0 -0.298019 1.840166 1.147959 12 1 0 -2.560483 2.248792 -0.136987 13 1 0 -4.018383 0.490084 -1.138984 14 1 0 0.633500 1.672538 1.669835 15 8 0 1.711272 1.208330 -0.779914 16 16 0 2.133587 -0.138599 -0.749398 17 8 0 3.233852 -0.822234 -0.188780 18 1 0 -0.534963 2.889881 1.044733 19 1 0 1.065175 -0.361088 1.948896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468292 1.472873 0.000000 4 C 2.871282 2.524357 1.486285 0.000000 5 C 2.435983 2.832231 2.526464 1.472217 0.000000 6 C 1.457591 2.439641 2.876426 2.468398 1.346968 7 H 4.047363 2.705005 2.139668 3.487771 4.665916 8 H 1.089378 2.133871 3.469813 3.959228 3.392015 9 H 2.130003 1.089811 2.187499 3.496771 3.921973 10 C 3.676058 2.442875 1.345339 2.486924 3.781748 11 C 4.214757 3.778921 2.485660 1.344335 2.439346 12 H 3.440693 3.922831 3.498392 2.186652 1.090707 13 H 2.184035 3.394806 3.963328 3.469567 2.134155 14 H 4.920190 4.223483 2.775815 2.144998 3.452277 15 O 5.058244 4.424180 3.389175 3.147203 4.086537 16 S 4.992744 4.110376 3.257880 3.635129 4.690032 17 O 5.997910 4.922611 4.069948 4.695258 5.900771 18 H 4.872974 4.661629 3.486408 2.138057 2.698326 19 H 4.603086 3.454359 2.145939 2.779163 4.226506 6 7 8 9 10 6 C 0.000000 7 H 4.882237 0.000000 8 H 2.183206 4.768101 0.000000 9 H 3.442449 2.441432 2.492449 0.000000 10 C 4.221251 1.080461 4.574177 2.639350 0.000000 11 C 3.673370 4.022774 5.301905 4.657333 2.942469 12 H 2.130620 5.615169 4.305180 5.012514 4.658856 13 H 1.088366 5.940632 2.457864 4.305854 5.307404 14 H 4.602318 3.727978 6.004276 4.928803 2.705165 15 O 4.911090 4.113472 5.998164 4.988624 3.386168 16 S 5.250191 3.298877 5.829080 4.374873 2.910336 17 O 6.437267 3.314274 6.785493 4.933261 3.269620 18 H 4.040505 5.103652 5.932072 5.612128 4.023437 19 H 4.925498 1.795945 5.562411 3.718524 1.080445 11 12 13 14 15 11 C 0.000000 12 H 2.633781 0.000000 13 H 4.570988 2.494498 0.000000 14 H 1.080824 3.714593 5.561265 0.000000 15 O 2.855374 4.443401 5.785651 2.716312 0.000000 16 S 3.664449 5.301790 6.196269 3.373895 1.411913 17 O 4.620537 6.558064 7.431015 4.054648 2.605932 18 H 1.081064 2.431088 4.760447 1.799439 3.347017 19 H 2.710225 4.930292 6.008499 2.097583 3.213552 16 17 18 19 16 S 0.000000 17 O 1.411465 0.000000 18 H 4.417212 5.431880 0.000000 19 H 2.910635 3.079850 3.734535 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): 1.7331723 0.6140154 0.5487693 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 328.6205596229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000488 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 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) = -0.115644676272E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.27D-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 0.000063737 -0.000066038 -0.000143384 2 6 0.000018638 0.000039242 -0.000001632 3 6 -0.000221492 0.000102657 0.000216902 4 6 -0.000378958 0.000072686 0.000266695 5 6 -0.000364686 -0.000058937 0.000165581 6 6 -0.000130989 -0.000106240 -0.000025103 7 1 -0.000017171 0.000020171 0.000037181 8 1 0.000026263 -0.000003828 -0.000024385 9 1 0.000013799 0.000009441 -0.000005078 10 6 -0.000295221 0.000200939 0.000401616 11 6 -0.000576084 0.000129023 0.000436362 12 1 -0.000044023 -0.000012321 0.000022142 13 1 -0.000007481 -0.000016315 -0.000007931 14 1 -0.000052098 0.000017740 0.000044610 15 8 0.000999486 0.000147635 -0.000482086 16 16 0.001137880 0.000057585 -0.000830650 17 8 -0.000075161 -0.000559951 -0.000157218 18 1 -0.000061221 0.000004038 0.000046474 19 1 -0.000035218 0.000022472 0.000039901 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137880 RMS 0.000295710 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007546880 at pt 95 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 = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 6.19584 # 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 -2.744487 -1.168841 -0.506647 2 6 0 -1.623342 -1.550052 0.135764 3 6 0 -0.718885 -0.578759 0.774564 4 6 0 -1.077632 0.858939 0.657473 5 6 0 -2.319922 1.188163 -0.060868 6 6 0 -3.103950 0.240058 -0.609190 7 1 0 0.654964 -2.046373 1.507165 8 1 0 -3.417445 -1.890527 -0.968163 9 1 0 -1.345297 -2.600325 0.221345 10 6 0 0.381965 -1.004656 1.419739 11 6 0 -0.310567 1.843049 1.157580 12 1 0 -2.571871 2.247021 -0.131265 13 1 0 -4.020983 0.485753 -1.141404 14 1 0 0.620467 1.676996 1.680811 15 8 0 1.727650 1.210897 -0.787722 16 16 0 2.142511 -0.137884 -0.756393 17 8 0 3.233334 -0.831988 -0.190944 18 1 0 -0.550826 2.892203 1.056768 19 1 0 1.056704 -0.354941 1.958157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347212 0.000000 3 C 2.468352 1.472928 0.000000 4 C 2.871493 2.524522 1.486400 0.000000 5 C 2.436071 2.832262 2.526516 1.472307 0.000000 6 C 1.457643 2.439600 2.876417 2.468484 1.346944 7 H 4.047439 2.705134 2.139639 3.487793 4.665929 8 H 1.089358 2.133867 3.469880 3.959417 3.392060 9 H 2.129988 1.089820 2.187504 3.496907 3.922012 10 C 3.675952 2.442807 1.345180 2.486857 3.781646 11 C 4.214866 3.778970 2.485674 1.344235 2.439467 12 H 3.440759 3.922853 3.498445 2.186694 1.090695 13 H 2.184042 3.394753 3.963329 3.469660 2.134138 14 H 4.920028 4.223231 2.775532 2.144756 3.452288 15 O 5.073674 4.439010 3.410153 3.175227 4.112380 16 S 5.000800 4.119686 3.275025 3.655406 4.706959 17 O 5.995622 4.920331 4.076318 4.707810 5.910718 18 H 4.873243 4.661777 3.486468 2.138019 2.698623 19 H 4.602907 3.454280 2.145624 2.778610 4.226020 6 7 8 9 10 6 C 0.000000 7 H 4.882229 0.000000 8 H 2.183239 4.768234 0.000000 9 H 3.442444 2.441565 2.492497 0.000000 10 C 4.221075 1.080438 4.574097 2.639270 0.000000 11 C 3.673424 4.022693 5.301987 4.657335 2.942405 12 H 2.130592 5.615171 4.305195 5.012543 4.658773 13 H 1.088379 5.940628 2.457840 4.305840 5.307234 14 H 4.602192 3.727575 6.004083 4.928463 2.704865 15 O 4.931406 4.126375 6.010274 4.998663 3.404766 16 S 5.262116 3.313431 5.833500 4.380000 2.930251 17 O 6.440915 3.317575 6.779192 4.925532 3.279394 18 H 4.040759 5.103560 5.932315 5.612217 4.023352 19 H 4.925073 1.796032 5.562319 3.718586 1.080415 11 12 13 14 15 11 C 0.000000 12 H 2.633972 0.000000 13 H 4.571079 2.494469 0.000000 14 H 1.080819 3.714777 5.561206 0.000000 15 O 2.887584 4.471059 5.804973 2.745316 0.000000 16 S 3.688492 5.320146 6.206917 3.398584 1.411489 17 O 4.640428 6.571474 7.434039 4.077443 2.607031 18 H 1.081024 2.431523 4.760772 1.799469 3.379406 19 H 2.709523 4.929752 6.008075 2.096662 3.231389 16 17 18 19 16 S 0.000000 17 O 1.411173 0.000000 18 H 4.441063 5.454013 0.000000 19 H 2.931702 3.095792 3.733712 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): 1.7239212 0.6107288 0.5466499 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 328.2769757160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 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) = -0.117062268167E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-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 0.000058574 -0.000061920 -0.000127668 2 6 0.000019010 0.000037226 0.000000085 3 6 -0.000205434 0.000095537 0.000200703 4 6 -0.000352938 0.000067512 0.000246746 5 6 -0.000338411 -0.000057026 0.000149602 6 6 -0.000122360 -0.000100649 -0.000021196 7 1 -0.000015524 0.000019047 0.000033776 8 1 0.000024405 -0.000003396 -0.000021642 9 1 0.000013066 0.000009220 -0.000004550 10 6 -0.000272875 0.000188109 0.000369073 11 6 -0.000538543 0.000118158 0.000402899 12 1 -0.000040727 -0.000011839 0.000019793 13 1 -0.000006971 -0.000015426 -0.000007038 14 1 -0.000049355 0.000016431 0.000041629 15 8 0.000945305 0.000140022 -0.000435996 16 16 0.001061829 0.000053947 -0.000776102 17 8 -0.000088729 -0.000519143 -0.000149810 18 1 -0.000056956 0.000003535 0.000042265 19 1 -0.000033365 0.000020655 0.000037429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061829 RMS 0.000275901 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008080078 at pt 95 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 = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 6.46525 # 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 -2.743150 -1.170403 -0.509598 2 6 0 -1.622943 -1.549335 0.135722 3 6 0 -0.723513 -0.576480 0.779336 4 6 0 -1.085861 0.860496 0.663191 5 6 0 -2.327689 1.187071 -0.057324 6 6 0 -3.107047 0.237573 -0.609827 7 1 0 0.650873 -2.041352 1.516330 8 1 0 -3.412142 -1.893193 -0.975091 9 1 0 -1.341720 -2.598880 0.219955 10 6 0 0.375594 -1.000287 1.428542 11 6 0 -0.323121 1.845902 1.167105 12 1 0 -2.583175 2.245197 -0.125767 13 1 0 -4.023597 0.481369 -1.143768 14 1 0 0.607307 1.681449 1.691908 15 8 0 1.744241 1.213554 -0.795296 16 16 0 2.151421 -0.137142 -0.763441 17 8 0 3.232567 -0.841764 -0.193121 18 1 0 -0.566635 2.894478 1.068523 19 1 0 1.048142 -0.348838 1.967555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468406 1.472977 0.000000 4 C 2.871689 2.524672 1.486501 0.000000 5 C 2.436154 2.832287 2.526557 1.472389 0.000000 6 C 1.457691 2.439559 2.876402 2.468563 1.346924 7 H 4.047509 2.705254 2.139614 3.487809 4.665933 8 H 1.089339 2.133864 3.469939 3.959591 3.392103 9 H 2.129977 1.089828 2.187507 3.497028 3.922045 10 C 3.675853 2.442742 1.345034 2.486790 3.781543 11 C 4.214971 3.779012 2.485682 1.344146 2.439586 12 H 3.440820 3.922868 3.498488 2.186733 1.090683 13 H 2.184048 3.394701 3.963323 3.469746 2.134123 14 H 4.919884 4.222997 2.775268 2.144537 3.452307 15 O 5.089357 4.454018 3.431253 3.203328 4.138347 16 S 5.008881 4.128996 3.292176 3.675671 4.723829 17 O 5.993109 4.917802 4.082477 4.720146 5.920393 18 H 4.873494 4.661908 3.486516 2.137984 2.698904 19 H 4.602734 3.454201 2.145332 2.778097 4.225564 6 7 8 9 10 6 C 0.000000 7 H 4.882213 0.000000 8 H 2.183269 4.768356 0.000000 9 H 3.442438 2.441690 2.492544 0.000000 10 C 4.220904 1.080418 4.574022 2.639195 0.000000 11 C 3.673480 4.022607 5.302065 4.657330 2.942336 12 H 2.130566 5.615163 4.305208 5.012566 4.658686 13 H 1.088391 5.940616 2.457819 4.305826 5.307068 14 H 4.602085 3.727194 6.003909 4.928140 2.704581 15 O 4.951962 4.139261 6.022664 5.008846 3.423411 16 S 5.274040 3.327915 5.837957 4.385117 2.950148 17 O 6.444324 3.320599 6.772676 4.917538 3.288954 18 H 4.041002 5.103458 5.932543 5.612291 4.023258 19 H 4.924670 1.796116 5.562224 3.718633 1.080390 11 12 13 14 15 11 C 0.000000 12 H 2.634160 0.000000 13 H 4.571172 2.494441 0.000000 14 H 1.080814 3.714960 5.561162 0.000000 15 O 2.919738 4.498787 5.824559 2.774478 0.000000 16 S 3.712523 5.338405 6.217560 3.423493 1.411095 17 O 4.660116 6.584582 7.436823 4.100236 2.608077 18 H 1.080986 2.431939 4.761084 1.799497 3.411668 19 H 2.708868 4.929248 6.007672 2.095802 3.249457 16 17 18 19 16 S 0.000000 17 O 1.410898 0.000000 18 H 4.464823 5.475874 0.000000 19 H 2.953029 3.111785 3.732943 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): 1.7148048 0.6074748 0.5445329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9371968586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 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) = -0.118383626240E-01 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-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 0.000054050 -0.000058099 -0.000113890 2 6 0.000018522 0.000035021 0.000002419 3 6 -0.000191139 0.000088292 0.000186913 4 6 -0.000328483 0.000062296 0.000228425 5 6 -0.000313554 -0.000055188 0.000134983 6 6 -0.000113510 -0.000095107 -0.000018527 7 1 -0.000014224 0.000017907 0.000030970 8 1 0.000022733 -0.000002977 -0.000019237 9 1 0.000012255 0.000008933 -0.000003939 10 6 -0.000253740 0.000175265 0.000341486 11 6 -0.000502389 0.000107765 0.000371304 12 1 -0.000037620 -0.000011357 0.000017671 13 1 -0.000006372 -0.000014542 -0.000006353 14 1 -0.000046597 0.000015150 0.000038624 15 8 0.000893103 0.000132853 -0.000393203 16 16 0.000992915 0.000052208 -0.000727688 17 8 -0.000101364 -0.000480384 -0.000143560 18 1 -0.000052869 0.000003069 0.000038368 19 1 -0.000031717 0.000018896 0.000035234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992915 RMS 0.000257680 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008704813 at pt 95 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 = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 6.73467 # 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 -2.741830 -1.171979 -0.512430 2 6 0 -1.622537 -1.548625 0.135744 3 6 0 -0.728145 -0.574217 0.784114 4 6 0 -1.094083 0.862012 0.668859 5 6 0 -2.335398 1.185939 -0.053887 6 6 0 -3.110130 0.235053 -0.610449 7 1 0 0.646829 -2.036343 1.525388 8 1 0 -3.406883 -1.895869 -0.981796 9 1 0 -1.338134 -2.597425 0.218664 10 6 0 0.369230 -0.995937 1.437319 11 6 0 -0.335647 1.848714 1.176510 12 1 0 -2.594374 2.243322 -0.120491 13 1 0 -4.026194 0.476943 -1.146113 14 1 0 0.594074 1.685878 1.703057 15 8 0 1.761022 1.216305 -0.802616 16 16 0 2.160327 -0.136353 -0.770566 17 8 0 3.231536 -0.851552 -0.195320 18 1 0 -0.582347 2.896698 1.079974 19 1 0 1.039466 -0.342801 1.977127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347148 0.000000 3 C 2.468455 1.473021 0.000000 4 C 2.871869 2.524806 1.486589 0.000000 5 C 2.436232 2.832308 2.526590 1.472465 0.000000 6 C 1.457734 2.439517 2.876382 2.468634 1.346906 7 H 4.047571 2.705365 2.139593 3.487819 4.665929 8 H 1.089320 2.133862 3.469992 3.959750 3.392144 9 H 2.129967 1.089837 2.187509 3.497134 3.922074 10 C 3.675759 2.442682 1.344900 2.486723 3.781440 11 C 4.215070 3.779046 2.485683 1.344066 2.439703 12 H 3.440877 3.922879 3.498520 2.186770 1.090671 13 H 2.184053 3.394650 3.963311 3.469824 2.134110 14 H 4.919754 4.222776 2.775022 2.144340 3.452332 15 O 5.105270 4.469208 3.452482 3.231467 4.164393 16 S 5.017001 4.138353 3.309385 3.695925 4.740636 17 O 5.990353 4.915032 4.088433 4.732239 5.929766 18 H 4.873730 4.662023 3.486551 2.137951 2.699171 19 H 4.602567 3.454122 2.145060 2.777619 4.225135 6 7 8 9 10 6 C 0.000000 7 H 4.882190 0.000000 8 H 2.183298 4.768468 0.000000 9 H 3.442431 2.441806 2.492591 0.000000 10 C 4.220739 1.080399 4.573951 2.639124 0.000000 11 C 3.673538 4.022517 5.302139 4.657317 2.942263 12 H 2.130542 5.615145 4.305220 5.012584 4.658596 13 H 1.088403 5.940595 2.457800 4.305813 5.306906 14 H 4.601992 3.726833 6.003750 4.927833 2.704312 15 O 4.972716 4.152198 6.035311 5.019195 3.442152 16 S 5.285953 3.342461 5.842461 4.390294 2.970130 17 O 6.447462 3.323444 6.765926 4.909312 3.298357 18 H 4.041234 5.103348 5.932757 5.612349 4.023158 19 H 4.924288 1.796196 5.562128 3.718670 1.080368 11 12 13 14 15 11 C 0.000000 12 H 2.634346 0.000000 13 H 4.571266 2.494414 0.000000 14 H 1.080809 3.715141 5.561130 0.000000 15 O 2.951762 4.526536 5.844357 2.803686 0.000000 16 S 3.736507 5.356551 6.228179 3.448548 1.410729 17 O 4.679546 6.597354 7.439325 4.122934 2.609072 18 H 1.080949 2.432339 4.761383 1.799523 3.443724 19 H 2.708257 4.928775 6.007289 2.095000 3.267785 16 17 18 19 16 S 0.000000 17 O 1.410640 0.000000 18 H 4.488447 5.497404 0.000000 19 H 2.974688 3.127862 3.732226 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): 1.7058025 0.6042532 0.5424204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6011662299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000487 0.000124 0.000394 Rot= 1.000000 -0.000022 0.000055 -0.000070 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) = -0.119615808068E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-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 0.000050075 -0.000054570 -0.000101803 2 6 0.000017353 0.000032652 0.000005175 3 6 -0.000178403 0.000080961 0.000175193 4 6 -0.000305484 0.000057041 0.000211473 5 6 -0.000290108 -0.000053442 0.000121638 6 6 -0.000104618 -0.000089654 -0.000016800 7 1 -0.000013235 0.000016751 0.000028688 8 1 0.000021230 -0.000002570 -0.000017123 9 1 0.000011398 0.000008591 -0.000003277 10 6 -0.000237537 0.000162478 0.000318268 11 6 -0.000467460 0.000097901 0.000341200 12 1 -0.000034697 -0.000010882 0.000015760 13 1 -0.000005717 -0.000013669 -0.000005825 14 1 -0.000043817 0.000013915 0.000035616 15 8 0.000842892 0.000126186 -0.000353198 16 16 0.000930484 0.000052036 -0.000684536 17 8 -0.000113159 -0.000443573 -0.000138474 18 1 -0.000048941 0.000002655 0.000034726 19 1 -0.000030258 0.000017194 0.000033297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930484 RMS 0.000240893 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009428898 at pt 95 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 = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 7.00408 # 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 -2.740523 -1.173567 -0.515152 2 6 0 -1.622138 -1.547930 0.135849 3 6 0 -0.732795 -0.571985 0.788925 4 6 0 -1.102285 0.863478 0.674475 5 6 0 -2.343035 1.184767 -0.050557 6 6 0 -3.113181 0.232501 -0.611075 7 1 0 0.642769 -2.031376 1.534431 8 1 0 -3.401663 -1.898550 -0.988304 9 1 0 -1.334572 -2.595975 0.217503 10 6 0 0.362832 -0.991633 1.446133 11 6 0 -0.348107 1.851471 1.185760 12 1 0 -2.605449 2.241397 -0.115434 13 1 0 -4.028746 0.472486 -1.148468 14 1 0 0.580828 1.690261 1.714181 15 8 0 1.777971 1.219157 -0.809655 16 16 0 2.169242 -0.135497 -0.777792 17 8 0 3.230229 -0.861341 -0.197553 18 1 0 -0.597910 2.898853 1.091081 19 1 0 1.030647 -0.336855 1.986917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347120 0.000000 3 C 2.468499 1.473060 0.000000 4 C 2.872036 2.524926 1.486666 0.000000 5 C 2.436306 2.832326 2.526614 1.472535 0.000000 6 C 1.457774 2.439475 2.876358 2.468699 1.346891 7 H 4.047627 2.705468 2.139574 3.487824 4.665918 8 H 1.089302 2.133861 3.470039 3.959896 3.392183 9 H 2.129959 1.089845 2.187509 3.497227 3.922100 10 C 3.675670 2.442625 1.344777 2.486656 3.781337 11 C 4.215164 3.779073 2.485679 1.343996 2.439818 12 H 3.440930 3.922886 3.498545 2.186805 1.090659 13 H 2.184057 3.394601 3.963295 3.469896 2.134098 14 H 4.919635 4.222567 2.774791 2.144161 3.452361 15 O 5.121391 4.484583 3.473845 3.259604 4.190478 16 S 5.025173 4.147803 3.326702 3.716170 4.757375 17 O 5.987339 4.912029 4.094194 4.744060 5.938808 18 H 4.873949 4.662123 3.486576 2.137921 2.699424 19 H 4.602407 3.454044 2.144807 2.777175 4.224732 6 7 8 9 10 6 C 0.000000 7 H 4.882161 0.000000 8 H 2.183324 4.768570 0.000000 9 H 3.442422 2.441915 2.492636 0.000000 10 C 4.220577 1.080383 4.573882 2.639058 0.000000 11 C 3.673597 4.022425 5.302208 4.657297 2.942187 12 H 2.130519 5.615119 4.305231 5.012598 4.658504 13 H 1.088414 5.940566 2.457784 4.305800 5.306747 14 H 4.601911 3.726490 6.003601 4.927538 2.704058 15 O 4.993625 4.165259 6.048191 5.029733 3.461039 16 S 5.297850 3.357208 5.847021 4.395598 2.990306 17 O 6.450298 3.326213 6.758926 4.900881 3.307665 18 H 4.041455 5.103234 5.932955 5.612392 4.023054 19 H 4.923925 1.796272 5.562032 3.718697 1.080351 11 12 13 14 15 11 C 0.000000 12 H 2.634528 0.000000 13 H 4.571359 2.494390 0.000000 14 H 1.080804 3.715319 5.561107 0.000000 15 O 2.983574 4.554260 5.864323 2.832815 0.000000 16 S 3.760402 5.374571 6.238759 3.473670 1.410388 17 O 4.698659 6.609755 7.441509 4.145447 2.610018 18 H 1.080914 2.432723 4.761668 1.799547 3.475484 19 H 2.707690 4.928331 6.006923 2.094259 3.286408 16 17 18 19 16 S 0.000000 17 O 1.410397 0.000000 18 H 4.511884 5.518540 0.000000 19 H 2.996758 3.144067 3.731558 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): 1.6968949 0.6010643 0.5403145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2688166848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000487 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 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) = -0.120765268127E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-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 0.000046555 -0.000051327 -0.000091175 2 6 0.000015671 0.000030161 0.000008175 3 6 -0.000167049 0.000073573 0.000165250 4 6 -0.000283856 0.000051765 0.000195656 5 6 -0.000268044 -0.000051799 0.000109458 6 6 -0.000095875 -0.000084346 -0.000015717 7 1 -0.000012518 0.000015580 0.000026863 8 1 0.000019881 -0.000002178 -0.000015265 9 1 0.000010518 0.000008201 -0.000002599 10 6 -0.000223993 0.000149829 0.000298876 11 6 -0.000433674 0.000088630 0.000312377 12 1 -0.000031954 -0.000010417 0.000014038 13 1 -0.000005035 -0.000012816 -0.000005411 14 1 -0.000041025 0.000012736 0.000032638 15 8 0.000794767 0.000120068 -0.000315651 16 16 0.000873978 0.000053115 -0.000645885 17 8 -0.000124198 -0.000408629 -0.000134536 18 1 -0.000045155 0.000002303 0.000031292 19 1 -0.000028995 0.000015551 0.000031616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873978 RMS 0.000225426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010265455 at pt 95 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 = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 7.27349 # 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 -2.739226 -1.175171 -0.517774 2 6 0 -1.621765 -1.547261 0.136055 3 6 0 -0.737479 -0.569803 0.793797 4 6 0 -1.110452 0.864884 0.680034 5 6 0 -2.350587 1.183552 -0.047335 6 6 0 -3.116186 0.229922 -0.611717 7 1 0 0.638626 -2.026480 1.543553 8 1 0 -3.396476 -1.901232 -0.994637 9 1 0 -1.331065 -2.594543 0.216502 10 6 0 0.356356 -0.987401 1.455049 11 6 0 -0.360461 1.854162 1.194815 12 1 0 -2.616379 2.239423 -0.110592 13 1 0 -4.031232 0.468009 -1.150857 14 1 0 0.567628 1.694581 1.725203 15 8 0 1.795068 1.222116 -0.816386 16 16 0 2.178177 -0.134552 -0.785140 17 8 0 3.228631 -0.871123 -0.199835 18 1 0 -0.613269 2.900937 1.101797 19 1 0 1.021649 -0.331028 1.996978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468539 1.473096 0.000000 4 C 2.872190 2.525034 1.486734 0.000000 5 C 2.436375 2.832340 2.526633 1.472599 0.000000 6 C 1.457810 2.439434 2.876331 2.468758 1.346877 7 H 4.047676 2.705563 2.139557 3.487825 4.665899 8 H 1.089284 2.133860 3.470082 3.960028 3.392220 9 H 2.129953 1.089853 2.187508 3.497309 3.922121 10 C 3.675584 2.442571 1.344662 2.486591 3.781234 11 C 4.215251 3.779092 2.485671 1.343933 2.439929 12 H 3.440979 3.922889 3.498561 2.186838 1.090647 13 H 2.184059 3.394553 3.963274 3.469961 2.134088 14 H 4.919523 4.222365 2.774573 2.143998 3.452393 15 O 5.137702 4.500149 3.495348 3.287694 4.216560 16 S 5.033412 4.157392 3.344179 3.736401 4.774040 17 O 5.984050 4.908801 4.099771 4.755579 5.947488 18 H 4.874152 4.662208 3.486592 2.137893 2.699665 19 H 4.602254 3.453968 2.144571 2.776761 4.224351 6 7 8 9 10 6 C 0.000000 7 H 4.882126 0.000000 8 H 2.183348 4.768663 0.000000 9 H 3.442413 2.442016 2.492681 0.000000 10 C 4.220420 1.080368 4.573817 2.638995 0.000000 11 C 3.673653 4.022334 5.302270 4.657268 2.942112 12 H 2.130499 5.615084 4.305242 5.012609 4.658409 13 H 1.088424 5.940530 2.457768 4.305787 5.306590 14 H 4.601837 3.726168 6.003459 4.927251 2.703820 15 O 5.014654 4.178522 6.061287 5.040481 3.480125 16 S 5.309727 3.372301 5.851649 4.401093 3.010785 17 O 6.452802 3.329020 6.751657 4.892274 3.316945 18 H 4.041663 5.103119 5.933136 5.612422 4.022950 19 H 4.923579 1.796345 5.561935 3.718717 1.080336 11 12 13 14 15 11 C 0.000000 12 H 2.634706 0.000000 13 H 4.571450 2.494367 0.000000 14 H 1.080799 3.715494 5.561089 0.000000 15 O 3.015082 4.581913 5.884414 2.861731 0.000000 16 S 3.784163 5.392452 6.249288 3.498774 1.410070 17 O 4.717394 6.621752 7.443342 4.167679 2.610917 18 H 1.080880 2.433092 4.761938 1.799569 3.506844 19 H 2.707166 4.927911 6.006574 2.093582 3.305367 16 17 18 19 16 S 0.000000 17 O 1.410167 0.000000 18 H 4.535074 5.539212 0.000000 19 H 3.019327 3.160452 3.730938 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): 1.6880640 0.5979082 0.5382170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9400825244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 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) = -0.121838056149E-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-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 0.000043407 -0.000048366 -0.000081805 2 6 0.000013625 0.000027571 0.000011264 3 6 -0.000156893 0.000066170 0.000156834 4 6 -0.000263544 0.000046503 0.000180830 5 6 -0.000247351 -0.000050251 0.000098366 6 6 -0.000087418 -0.000079243 -0.000015088 7 1 -0.000012044 0.000014396 0.000025434 8 1 0.000018667 -0.000001801 -0.000013624 9 1 0.000009634 0.000007772 -0.000001926 10 6 -0.000212873 0.000137408 0.000282821 11 6 -0.000401019 0.000079989 0.000284704 12 1 -0.000029390 -0.000009962 0.000012493 13 1 -0.000004358 -0.000011988 -0.000005073 14 1 -0.000038234 0.000011625 0.000029721 15 8 0.000748862 0.000114515 -0.000280390 16 16 0.000822915 0.000055182 -0.000611059 17 8 -0.000134554 -0.000375508 -0.000131713 18 1 -0.000041514 0.000002020 0.000028044 19 1 -0.000027920 0.000013968 0.000030168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822915 RMS 0.000211194 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011222844 at pt 95 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 = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 7.54289 # 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 -2.737940 -1.176790 -0.520304 2 6 0 -1.621432 -1.546628 0.136375 3 6 0 -0.742210 -0.567685 0.798754 4 6 0 -1.118569 0.866220 0.685529 5 6 0 -2.358038 1.182292 -0.044224 6 6 0 -3.119132 0.227319 -0.612384 7 1 0 0.634329 -2.021686 1.552850 8 1 0 -3.391318 -1.903911 -1.000818 9 1 0 -1.327640 -2.593143 0.215681 10 6 0 0.349758 -0.983268 1.464133 11 6 0 -0.372663 1.856776 1.203628 12 1 0 -2.627146 2.237400 -0.105961 13 1 0 -4.033633 0.463522 -1.153294 14 1 0 0.554540 1.698820 1.736041 15 8 0 1.812292 1.225193 -0.822777 16 16 0 2.187144 -0.133496 -0.792630 17 8 0 3.226728 -0.880888 -0.202182 18 1 0 -0.628362 2.902943 1.112064 19 1 0 1.012433 -0.325349 2.007367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468575 1.473128 0.000000 4 C 2.872331 2.525129 1.486792 0.000000 5 C 2.436441 2.832351 2.526645 1.472658 0.000000 6 C 1.457843 2.439393 2.876300 2.468810 1.346865 7 H 4.047718 2.705650 2.139542 3.487822 4.665874 8 H 1.089266 2.133860 3.470120 3.960148 3.392254 9 H 2.129948 1.089860 2.187505 3.497378 3.922140 10 C 3.675503 2.442520 1.344556 2.486527 3.781130 11 C 4.215329 3.779102 2.485659 1.343877 2.440036 12 H 3.441024 3.922889 3.498571 2.186869 1.090634 13 H 2.184060 3.394505 3.963250 3.470019 2.134078 14 H 4.919415 4.222169 2.774367 2.143850 3.452426 15 O 5.154185 4.515908 3.516996 3.315689 4.242598 16 S 5.041734 4.167162 3.361866 3.756611 4.790625 17 O 5.980471 4.905353 4.105172 4.766763 5.955776 18 H 4.874337 4.662278 3.486601 2.137867 2.699892 19 H 4.602105 3.453893 2.144352 2.776376 4.223989 6 7 8 9 10 6 C 0.000000 7 H 4.882083 0.000000 8 H 2.183370 4.768745 0.000000 9 H 3.442403 2.442111 2.492725 0.000000 10 C 4.220266 1.080354 4.573753 2.638937 0.000000 11 C 3.673707 4.022245 5.302323 4.657230 2.942041 12 H 2.130479 5.615042 4.305251 5.012616 4.658310 13 H 1.088434 5.940484 2.457754 4.305774 5.306434 14 H 4.601769 3.725868 6.003320 4.926970 2.703602 15 O 5.035768 4.192067 6.074582 5.051461 3.499466 16 S 5.321583 3.387886 5.856360 4.406842 3.031679 17 O 6.454946 3.331980 6.744103 4.883513 3.326266 18 H 4.041859 5.103004 5.933299 5.612437 4.022848 19 H 4.923248 1.796416 5.561840 3.718732 1.080324 11 12 13 14 15 11 C 0.000000 12 H 2.634880 0.000000 13 H 4.571537 2.494345 0.000000 14 H 1.080795 3.715664 5.561074 0.000000 15 O 3.046185 4.609446 5.904594 2.890296 0.000000 16 S 3.807734 5.410180 6.259759 3.523770 1.409773 17 O 4.735686 6.633311 7.444790 4.189533 2.611770 18 H 1.080848 2.433448 4.762194 1.799587 3.537689 19 H 2.706687 4.927512 6.006237 2.092975 3.324706 16 17 18 19 16 S 0.000000 17 O 1.409949 0.000000 18 H 4.557948 5.559347 0.000000 19 H 3.042488 3.177079 3.730368 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): 1.6792940 0.5947852 0.5361297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6149138907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 0.000055 -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) = -0.122839965481E-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-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 0.000040572 -0.000045699 -0.000073514 2 6 0.000011328 0.000024920 0.000014319 3 6 -0.000147781 0.000058810 0.000149732 4 6 -0.000244495 0.000041285 0.000166860 5 6 -0.000228013 -0.000048806 0.000088282 6 6 -0.000079378 -0.000074379 -0.000014724 7 1 -0.000011778 0.000013211 0.000024342 8 1 0.000017574 -0.000001442 -0.000012175 9 1 0.000008771 0.000007317 -0.000001282 10 6 -0.000203947 0.000125302 0.000269643 11 6 -0.000369545 0.000072010 0.000258174 12 1 -0.000026999 -0.000009519 0.000011110 13 1 -0.000003708 -0.000011196 -0.000004782 14 1 -0.000035466 0.000010586 0.000026897 15 8 0.000705334 0.000109509 -0.000247359 16 16 0.000776871 0.000058007 -0.000579464 17 8 -0.000144296 -0.000344170 -0.000129952 18 1 -0.000038020 0.000001805 0.000024968 19 1 -0.000027025 0.000012449 0.000028926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776871 RMS 0.000198138 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012315473 at pt 143 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 = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 7.81230 # 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 -2.736664 -1.178426 -0.522748 2 6 0 -1.621152 -1.546043 0.136822 3 6 0 -0.747003 -0.565651 0.803819 4 6 0 -1.126618 0.867476 0.690949 5 6 0 -2.365374 1.180987 -0.041224 6 6 0 -3.122008 0.224694 -0.613084 7 1 0 0.629808 -2.017030 1.562416 8 1 0 -3.386188 -1.906583 -1.006865 9 1 0 -1.324322 -2.591788 0.215059 10 6 0 0.342991 -0.979264 1.473448 11 6 0 -0.384663 1.859303 1.212151 12 1 0 -2.637728 2.235331 -0.101540 13 1 0 -4.035937 0.459032 -1.155788 14 1 0 0.541629 1.702961 1.746611 15 8 0 1.829622 1.228398 -0.828799 16 16 0 2.196153 -0.132307 -0.800278 17 8 0 3.224506 -0.890625 -0.204614 18 1 0 -0.643122 2.904865 1.121819 19 1 0 1.002958 -0.319849 2.018143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347049 0.000000 3 C 2.468608 1.473157 0.000000 4 C 2.872460 2.525212 1.486843 0.000000 5 C 2.436504 2.832359 2.526651 1.472712 0.000000 6 C 1.457874 2.439352 2.876267 2.468857 1.346854 7 H 4.047753 2.705729 2.139527 3.487816 4.665842 8 H 1.089248 2.133860 3.470154 3.960256 3.392287 9 H 2.129945 1.089868 2.187502 3.497437 3.922155 10 C 3.675424 2.442471 1.344457 2.486464 3.781025 11 C 4.215398 3.779103 2.485644 1.343826 2.440139 12 H 3.441067 3.922886 3.498574 2.186898 1.090622 13 H 2.184060 3.394459 3.963221 3.470072 2.134069 14 H 4.919308 4.221975 2.774172 2.143713 3.452459 15 O 5.170826 4.531864 3.538792 3.343539 4.268549 16 S 5.050155 4.177155 3.379804 3.776788 4.807122 17 O 5.976587 4.901689 4.110405 4.777577 5.963643 18 H 4.874504 4.662333 3.486603 2.137843 2.700107 19 H 4.601962 3.453821 2.144146 2.776018 4.223643 6 7 8 9 10 6 C 0.000000 7 H 4.882033 0.000000 8 H 2.183391 4.768818 0.000000 9 H 3.442393 2.442200 2.492769 0.000000 10 C 4.220113 1.080341 4.573690 2.638883 0.000000 11 C 3.673757 4.022162 5.302365 4.657184 2.941975 12 H 2.130461 5.614990 4.305259 5.012619 4.658207 13 H 1.088442 5.940428 2.457740 4.305762 5.306278 14 H 4.601704 3.725592 6.003181 4.926692 2.703407 15 O 5.056936 4.205979 6.088061 5.062689 3.519117 16 S 5.333416 3.404106 5.861165 4.412901 3.053092 17 O 6.456705 3.335212 6.736249 4.874620 3.335698 18 H 4.042040 5.102894 5.933443 5.612437 4.022751 19 H 4.922929 1.796483 5.561744 3.718743 1.080314 11 12 13 14 15 11 C 0.000000 12 H 2.635050 0.000000 13 H 4.571619 2.494326 0.000000 14 H 1.080790 3.715830 5.561060 0.000000 15 O 3.076780 4.636813 5.924831 2.918368 0.000000 16 S 3.831056 5.427739 6.270168 3.548563 1.409495 17 O 4.753465 6.644398 7.445827 4.210914 2.612579 18 H 1.080816 2.433792 4.762435 1.799603 3.567901 19 H 2.706255 4.927129 6.005910 2.092442 3.344476 16 17 18 19 16 S 0.000000 17 O 1.409743 0.000000 18 H 4.580431 5.578864 0.000000 19 H 3.066330 3.194012 3.729847 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): 1.6705720 0.5916962 0.5340543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2932933562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -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) = -0.123776625952E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037989 -0.000043305 -0.000066157 2 6 0.000008917 0.000022251 0.000017248 3 6 -0.000139577 0.000051529 0.000143757 4 6 -0.000226691 0.000036141 0.000153735 5 6 -0.000210002 -0.000047448 0.000079116 6 6 -0.000071860 -0.000069811 -0.000014491 7 1 -0.000011693 0.000012030 0.000023535 8 1 0.000016585 -0.000001105 -0.000010892 9 1 0.000007933 0.000006846 -0.000000671 10 6 -0.000196975 0.000113620 0.000258884 11 6 -0.000339325 0.000064701 0.000232800 12 1 -0.000024776 -0.000009086 0.000009870 13 1 -0.000003095 -0.000010442 -0.000004529 14 1 -0.000032745 0.000009627 0.000024195 15 8 0.000664379 0.000105014 -0.000216568 16 16 0.000735367 0.000061397 -0.000550562 17 8 -0.000153448 -0.000314609 -0.000129196 18 1 -0.000034679 0.000001656 0.000022060 19 1 -0.000026306 0.000010995 0.000027866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735367 RMS 0.000186205 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 = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013541795 at pt 143 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 = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 8.08170 # 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 -2.735400 -1.180081 -0.525110 2 6 0 -1.620940 -1.545517 0.137404 3 6 0 -0.751870 -0.563718 0.809011 4 6 0 -1.134579 0.868643 0.696283 5 6 0 -2.372580 1.179633 -0.038337 6 6 0 -3.124806 0.222049 -0.613820 7 1 0 0.624992 -2.012543 1.572337 8 1 0 -3.381087 -1.909246 -1.012790 9 1 0 -1.321134 -2.590494 0.214650 10 6 0 0.336011 -0.975418 1.483054 11 6 0 -0.396410 1.861732 1.220332 12 1 0 -2.648106 2.233215 -0.097327 13 1 0 -4.038133 0.454550 -1.158341 14 1 0 0.528963 1.706991 1.756833 15 8 0 1.847038 1.231741 -0.834422 16 16 0 2.205209 -0.130963 -0.808093 17 8 0 3.221953 -0.900325 -0.207147 18 1 0 -0.657478 2.906700 1.130997 19 1 0 0.993181 -0.314560 2.029364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468638 1.473183 0.000000 4 C 2.872577 2.525285 1.486886 0.000000 5 C 2.436563 2.832365 2.526653 1.472762 0.000000 6 C 1.457902 2.439312 2.876231 2.468898 1.346845 7 H 4.047779 2.705801 2.139512 3.487807 4.665801 8 H 1.089231 2.133860 3.470185 3.960353 3.392317 9 H 2.129944 1.089875 2.187499 3.497486 3.922168 10 C 3.675347 2.442426 1.344364 2.486404 3.780918 11 C 4.215456 3.779095 2.485628 1.343781 2.440237 12 H 3.441106 3.922880 3.498570 2.186924 1.090610 13 H 2.184059 3.394414 3.963189 3.470119 2.134061 14 H 4.919199 4.221782 2.773990 2.143588 3.452492 15 O 5.187610 4.548019 3.560739 3.371192 4.294373 16 S 5.058690 4.187403 3.398031 3.796912 4.823519 17 O 5.972388 4.897816 4.115476 4.787985 5.971057 18 H 4.874652 4.662374 3.486601 2.137821 2.700311 19 H 4.601823 3.453751 2.143955 2.775686 4.223310 6 7 8 9 10 6 C 0.000000 7 H 4.881975 0.000000 8 H 2.183409 4.768880 0.000000 9 H 3.442383 2.442283 2.492812 0.000000 10 C 4.219960 1.080329 4.573629 2.638834 0.000000 11 C 3.673802 4.022087 5.302396 4.657127 2.941919 12 H 2.130445 5.614928 4.305266 5.012620 4.658099 13 H 1.088450 5.940361 2.457728 4.305750 5.306120 14 H 4.601639 3.725345 6.003038 4.926415 2.703240 15 O 5.078127 4.220339 6.101712 5.074184 3.539131 16 S 5.345224 3.421093 5.866079 4.419320 3.075120 17 O 6.458054 3.338832 6.728083 4.865616 3.345307 18 H 4.042208 5.102791 5.933566 5.612422 4.022662 19 H 4.922620 1.796548 5.561648 3.718752 1.080306 11 12 13 14 15 11 C 0.000000 12 H 2.635216 0.000000 13 H 4.571695 2.494308 0.000000 14 H 1.080784 3.715992 5.561045 0.000000 15 O 3.106761 4.663966 5.945097 2.945808 0.000000 16 S 3.854059 5.445107 6.280511 3.573055 1.409235 17 O 4.770661 6.654977 7.446428 4.231726 2.613344 18 H 1.080785 2.434124 4.762660 1.799616 3.597355 19 H 2.705871 4.926757 6.005589 2.091993 3.364726 16 17 18 19 16 S 0.000000 17 O 1.409546 0.000000 18 H 4.602440 5.597683 0.000000 19 H 3.090935 3.211313 3.729377 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): 1.6618880 0.5886424 0.5319928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9752444444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000480 0.000095 0.000391 Rot= 1.000000 -0.000002 0.000056 -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) = -0.124653537292E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-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 0.000035632 -0.000041190 -0.000059613 2 6 0.000006446 0.000019587 0.000020011 3 6 -0.000132112 0.000044413 0.000138750 4 6 -0.000210084 0.000031136 0.000141364 5 6 -0.000193315 -0.000046172 0.000070857 6 6 -0.000064897 -0.000065567 -0.000014341 7 1 -0.000011754 0.000010870 0.000022953 8 1 0.000015694 -0.000000796 -0.000009753 9 1 0.000007138 0.000006364 -0.000000114 10 6 -0.000191726 0.000102455 0.000250123 11 6 -0.000310478 0.000058049 0.000208679 12 1 -0.000022724 -0.000008665 0.000008767 13 1 -0.000002539 -0.000009735 -0.000004293 14 1 -0.000030090 0.000008744 0.000021630 15 8 0.000626103 0.000100946 -0.000188071 16 16 0.000698019 0.000065174 -0.000523889 17 8 -0.000162062 -0.000286792 -0.000129333 18 1 -0.000031502 0.000001565 0.000019319 19 1 -0.000025749 0.000009613 0.000026954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698019 RMS 0.000175346 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014911088 at pt 143 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 = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 8.35110 # 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 -2.734149 -1.181758 -0.527393 2 6 0 -1.620806 -1.545061 0.138128 3 6 0 -0.756821 -0.561901 0.814344 4 6 0 -1.142432 0.869712 0.701516 5 6 0 -2.379642 1.178230 -0.035567 6 6 0 -3.127519 0.219388 -0.614593 7 1 0 0.619816 -2.008260 1.582692 8 1 0 -3.376016 -1.911896 -1.018605 9 1 0 -1.318095 -2.589275 0.214461 10 6 0 0.328777 -0.971757 1.493003 11 6 0 -0.407853 1.864056 1.228120 12 1 0 -2.658259 2.231054 -0.093320 13 1 0 -4.040215 0.450083 -1.160950 14 1 0 0.516609 1.710894 1.766630 15 8 0 1.864518 1.235231 -0.839622 16 16 0 2.214317 -0.129446 -0.816080 17 8 0 3.219055 -0.909974 -0.209802 18 1 0 -0.671362 2.908444 1.139532 19 1 0 0.983063 -0.309511 2.041078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347011 0.000000 3 C 2.468665 1.473208 0.000000 4 C 2.872683 2.525346 1.486924 0.000000 5 C 2.436618 2.832369 2.526649 1.472808 0.000000 6 C 1.457928 2.439273 2.876192 2.468934 1.346836 7 H 4.047796 2.705866 2.139496 3.487795 4.665751 8 H 1.089213 2.133861 3.470212 3.960437 3.392345 9 H 2.129944 1.089882 2.187494 3.497523 3.922179 10 C 3.675271 2.442383 1.344278 2.486346 3.780808 11 C 4.215502 3.779076 2.485610 1.343740 2.440330 12 H 3.441143 3.922871 3.498560 2.186950 1.090597 13 H 2.184057 3.394369 3.963152 3.470161 2.134054 14 H 4.919085 4.221588 2.773819 2.143472 3.452523 15 O 5.204523 4.564373 3.582834 3.398596 4.320029 16 S 5.067348 4.197934 3.416571 3.816959 4.839801 17 O 5.967861 4.893735 4.120390 4.797952 5.977990 18 H 4.874780 4.662398 3.486595 2.137801 2.700504 19 H 4.601687 3.453684 2.143776 2.775378 4.222986 6 7 8 9 10 6 C 0.000000 7 H 4.881905 0.000000 8 H 2.183426 4.768932 0.000000 9 H 3.442373 2.442363 2.492856 0.000000 10 C 4.219807 1.080317 4.573568 2.638791 0.000000 11 C 3.673840 4.022022 5.302412 4.657059 2.941875 12 H 2.130430 5.614853 4.305272 5.012618 4.657983 13 H 1.088458 5.940279 2.457716 4.305739 5.305958 14 H 4.601574 3.725130 6.002889 4.926136 2.703104 15 O 5.099314 4.235224 6.115524 5.085957 3.559555 16 S 5.357004 3.438965 5.871113 4.426139 3.097840 17 O 6.458971 3.342949 6.719596 4.856519 3.355155 18 H 4.042361 5.102696 5.933666 5.612391 4.022584 19 H 4.922317 1.796612 5.561553 3.718761 1.080299 11 12 13 14 15 11 C 0.000000 12 H 2.635378 0.000000 13 H 4.571764 2.494292 0.000000 14 H 1.080779 3.716150 5.561026 0.000000 15 O 3.136024 4.690857 5.965364 2.972484 0.000000 16 S 3.876671 5.462265 6.290783 3.597145 1.408991 17 O 4.787204 6.665016 7.446572 4.251876 2.614067 18 H 1.080755 2.434449 4.762870 1.799626 3.625931 19 H 2.705540 4.926394 6.005272 2.091635 3.385502 16 17 18 19 16 S 0.000000 17 O 1.409360 0.000000 18 H 4.623887 5.615724 0.000000 19 H 3.116370 3.229037 3.728960 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): 1.6532362 0.5856258 0.5299474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6608529276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -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) = -0.125476046398E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033471 -0.000039333 -0.000053766 2 6 0.000004017 0.000016971 0.000022550 3 6 -0.000125275 0.000037511 0.000134564 4 6 -0.000194652 0.000026293 0.000129791 5 6 -0.000177896 -0.000044969 0.000063391 6 6 -0.000058548 -0.000061671 -0.000014179 7 1 -0.000011932 0.000009748 0.000022547 8 1 0.000014886 -0.000000514 -0.000008741 9 1 0.000006393 0.000005885 0.000000393 10 6 -0.000187928 0.000091911 0.000242898 11 6 -0.000283102 0.000052037 0.000185862 12 1 -0.000020831 -0.000008253 0.000007785 13 1 -0.000002042 -0.000009078 -0.000004072 14 1 -0.000027526 0.000007941 0.000019228 15 8 0.000590643 0.000097259 -0.000161918 16 16 0.000664265 0.000069150 -0.000498972 17 8 -0.000170107 -0.000260712 -0.000130271 18 1 -0.000028500 0.000001514 0.000016751 19 1 -0.000025335 0.000008308 0.000026160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664265 RMS 0.000165496 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 = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016418618 at pt 143 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 8.62050 # 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 -2.732914 -1.183457 -0.529598 2 6 0 -1.620760 -1.544683 0.139000 3 6 0 -0.761863 -0.560217 0.819829 4 6 0 -1.150155 0.870675 0.706633 5 6 0 -2.386545 1.176776 -0.032914 6 6 0 -3.130140 0.216712 -0.615401 7 1 0 0.614226 -2.004209 1.593545 8 1 0 -3.370979 -1.914532 -1.024318 9 1 0 -1.315222 -2.588142 0.214498 10 6 0 0.321257 -0.968307 1.503334 11 6 0 -0.418942 1.866266 1.235466 12 1 0 -2.668167 2.228850 -0.089517 13 1 0 -4.042179 0.445638 -1.163608 14 1 0 0.504629 1.714658 1.775930 15 8 0 1.882044 1.238876 -0.844381 16 16 0 2.223475 -0.127738 -0.824232 17 8 0 3.215803 -0.919560 -0.212598 18 1 0 -0.684704 2.910093 1.147364 19 1 0 0.972572 -0.304731 2.053327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468689 1.473230 0.000000 4 C 2.872778 2.525398 1.486955 0.000000 5 C 2.436671 2.832371 2.526640 1.472851 0.000000 6 C 1.457952 2.439234 2.876150 2.468964 1.346829 7 H 4.047803 2.705924 2.139479 3.487780 4.665690 8 H 1.089195 2.133861 3.470236 3.960509 3.392371 9 H 2.129945 1.089889 2.187490 3.497551 3.922187 10 C 3.675196 2.442345 1.344197 2.486291 3.780692 11 C 4.215534 3.779045 2.485592 1.343703 2.440419 12 H 3.441177 3.922860 3.498542 2.186973 1.090584 13 H 2.184055 3.394325 3.963110 3.470197 2.134047 14 H 4.918965 4.221389 2.773660 2.143365 3.452553 15 O 5.221554 4.580926 3.605076 3.425704 4.345479 16 S 5.076134 4.208763 3.435435 3.836894 4.855948 17 O 5.963000 4.889452 4.125150 4.807444 5.984415 18 H 4.874886 4.662406 3.486586 2.137782 2.700686 19 H 4.601553 3.453621 2.143608 2.775092 4.222669 6 7 8 9 10 6 C 0.000000 7 H 4.881824 0.000000 8 H 2.183441 4.768973 0.000000 9 H 3.442363 2.442441 2.492900 0.000000 10 C 4.219650 1.080307 4.573508 2.638756 0.000000 11 C 3.673871 4.021969 5.302413 4.656978 2.941845 12 H 2.130416 5.614765 4.305277 5.012613 4.657858 13 H 1.088464 5.940181 2.457705 4.305728 5.305789 14 H 4.601506 3.724950 6.002728 4.925852 2.703005 15 O 5.120473 4.250700 6.129487 5.098020 3.580430 16 S 5.368747 3.457813 5.876273 4.433387 3.121306 17 O 6.459440 3.347659 6.710780 4.847347 3.365293 18 H 4.042499 5.102613 5.933741 5.612342 4.022519 19 H 4.922018 1.796674 5.561456 3.718771 1.080294 11 12 13 14 15 11 C 0.000000 12 H 2.635537 0.000000 13 H 4.571826 2.494279 0.000000 14 H 1.080773 3.716304 5.561004 0.000000 15 O 3.164477 4.717445 5.985613 2.998278 0.000000 16 S 3.898817 5.479185 6.300981 3.620732 1.408764 17 O 4.803029 6.674484 7.446241 4.271278 2.614749 18 H 1.080725 2.434767 4.763063 1.799632 3.653521 19 H 2.705261 4.926032 6.004953 2.091376 3.406842 16 17 18 19 16 S 0.000000 17 O 1.409182 0.000000 18 H 4.644687 5.632913 0.000000 19 H 3.142679 3.247232 3.728596 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): 1.6446153 0.5826488 0.5279206 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3502571875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000474 0.000077 0.000390 Rot= 1.000000 0.000009 0.000057 -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) = -0.126249273383E-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=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031497 -0.000037723 -0.000048531 2 6 0.000001689 0.000014434 0.000024859 3 6 -0.000118923 0.000030895 0.000131051 4 6 -0.000180325 0.000021680 0.000118985 5 6 -0.000163726 -0.000043827 0.000056700 6 6 -0.000052807 -0.000058136 -0.000013994 7 1 -0.000012203 0.000008681 0.000022261 8 1 0.000014151 -0.000000265 -0.000007841 9 1 0.000005700 0.000005414 0.000000847 10 6 -0.000185277 0.000082088 0.000236782 11 6 -0.000257307 0.000046622 0.000164437 12 1 -0.000019097 -0.000007852 0.000006914 13 1 -0.000001608 -0.000008473 -0.000003860 14 1 -0.000025078 0.000007210 0.000016993 15 8 0.000558049 0.000093763 -0.000138137 16 16 0.000633597 0.000073229 -0.000475334 17 8 -0.000177612 -0.000236315 -0.000131908 18 1 -0.000025679 0.000001493 0.000014358 19 1 -0.000025042 0.000007082 0.000025419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633597 RMS 0.000156579 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018068530 at pt 191 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 8.88989 # 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 -2.731697 -1.185181 -0.531725 2 6 0 -1.620808 -1.544394 0.140021 3 6 0 -0.767000 -0.558677 0.825470 4 6 0 -1.157729 0.871527 0.711620 5 6 0 -2.393277 1.175271 -0.030380 6 6 0 -3.132667 0.214022 -0.616240 7 1 0 0.608176 -2.000415 1.604939 8 1 0 -3.365981 -1.917152 -1.029931 9 1 0 -1.312527 -2.587107 0.214762 10 6 0 0.313427 -0.965085 1.514074 11 6 0 -0.429631 1.868356 1.242328 12 1 0 -2.677812 2.226604 -0.085916 13 1 0 -4.044027 0.441221 -1.166305 14 1 0 0.493079 1.718274 1.784673 15 8 0 1.899602 1.242682 -0.848689 16 16 0 2.232676 -0.125827 -0.832537 17 8 0 3.212191 -0.929071 -0.215552 18 1 0 -0.697447 2.911647 1.154443 19 1 0 0.961687 -0.300241 2.066131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.468709 1.473250 0.000000 4 C 2.872862 2.525439 1.486982 0.000000 5 C 2.436722 2.832371 2.526625 1.472889 0.000000 6 C 1.457974 2.439196 2.876104 2.468989 1.346822 7 H 4.047801 2.705976 2.139460 3.487763 4.665616 8 H 1.089177 2.133863 3.470256 3.960569 3.392394 9 H 2.129949 1.089896 2.187486 3.497568 3.922194 10 C 3.675121 2.442310 1.344122 2.486237 3.780570 11 C 4.215551 3.779000 2.485574 1.343669 2.440504 12 H 3.441210 3.922847 3.498517 2.186996 1.090570 13 H 2.184052 3.394281 3.963063 3.470228 2.134041 14 H 4.918835 4.221184 2.773513 2.143266 3.452582 15 O 5.238695 4.597676 3.627460 3.452476 4.370696 16 S 5.085049 4.219897 3.454620 3.856680 4.871935 17 O 5.957799 4.884970 4.129755 4.816430 5.990310 18 H 4.874971 4.662397 3.486576 2.137765 2.700860 19 H 4.601420 3.453562 2.143452 2.774827 4.222355 6 7 8 9 10 6 C 0.000000 7 H 4.881729 0.000000 8 H 2.183455 4.769004 0.000000 9 H 3.442353 2.442519 2.492945 0.000000 10 C 4.219490 1.080297 4.573449 2.638729 0.000000 11 C 3.673895 4.021930 5.302394 4.656882 2.941832 12 H 2.130404 5.614659 4.305281 5.012606 4.657720 13 H 1.088470 5.940065 2.457695 4.305717 5.305613 14 H 4.601434 3.724808 6.002555 4.925560 2.702946 15 O 5.141586 4.266820 6.143596 5.110380 3.601783 16 S 5.380445 3.477696 5.881562 4.441080 3.145545 17 O 6.459446 3.353037 6.701631 4.838111 3.375757 18 H 4.042622 5.102544 5.933790 5.612274 4.022469 19 H 4.921719 1.796735 5.561359 3.718786 1.080290 11 12 13 14 15 11 C 0.000000 12 H 2.635696 0.000000 13 H 4.571880 2.494268 0.000000 14 H 1.080767 3.716457 5.560977 0.000000 15 O 3.192044 4.743695 6.005826 3.023093 0.000000 16 S 3.920422 5.495841 6.311097 3.643720 1.408552 17 O 4.818079 6.683354 7.445423 4.289861 2.615390 18 H 1.080696 2.435082 4.763242 1.799634 3.680033 19 H 2.705038 4.925668 6.004630 2.091223 3.428772 16 17 18 19 16 S 0.000000 17 O 1.409014 0.000000 18 H 4.664757 5.649183 0.000000 19 H 3.169875 3.265926 3.728287 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): 1.6360284 0.5797144 0.5259147 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0436544642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 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) = -0.126978001138E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-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 0.000029694 -0.000036339 -0.000043807 2 6 -0.000000485 0.000012006 0.000026914 3 6 -0.000112923 0.000024648 0.000128043 4 6 -0.000167041 0.000017346 0.000108950 5 6 -0.000150746 -0.000042736 0.000050713 6 6 -0.000047659 -0.000054971 -0.000013756 7 1 -0.000012527 0.000007689 0.000022038 8 1 0.000013478 -0.000000050 -0.000007033 9 1 0.000005066 0.000004956 0.000001248 10 6 -0.000183448 0.000073063 0.000231318 11 6 -0.000233182 0.000041755 0.000144448 12 1 -0.000017514 -0.000007464 0.000006143 13 1 -0.000001236 -0.000007921 -0.000003657 14 1 -0.000022760 0.000006547 0.000014930 15 8 0.000528297 0.000090380 -0.000116709 16 16 0.000605396 0.000077238 -0.000452516 17 8 -0.000184525 -0.000213570 -0.000134112 18 1 -0.000023049 0.000001479 0.000012144 19 1 -0.000024836 0.000005944 0.000024702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605396 RMS 0.000148494 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019843883 at pt 191 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 9.15928 # 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 -2.730502 -1.186933 -0.533773 2 6 0 -1.620953 -1.544199 0.141192 3 6 0 -0.772230 -0.557290 0.831266 4 6 0 -1.165137 0.872264 0.716462 5 6 0 -2.399829 1.173715 -0.027965 6 6 0 -3.135099 0.211319 -0.617105 7 1 0 0.601642 -1.996894 1.616897 8 1 0 -3.361027 -1.919756 -1.035445 9 1 0 -1.310015 -2.586178 0.215251 10 6 0 0.305274 -0.962107 1.525228 11 6 0 -0.439885 1.870324 1.248675 12 1 0 -2.687185 2.224317 -0.082514 13 1 0 -4.045760 0.436833 -1.169027 14 1 0 0.482004 1.721734 1.792812 15 8 0 1.917182 1.246653 -0.852544 16 16 0 2.241908 -0.123704 -0.840970 17 8 0 3.208212 -0.938496 -0.218684 18 1 0 -0.709543 2.913106 1.160731 19 1 0 0.950397 -0.296054 2.079492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346965 0.000000 3 C 2.468726 1.473269 0.000000 4 C 2.872934 2.525470 1.487004 0.000000 5 C 2.436769 2.832370 2.526605 1.472925 0.000000 6 C 1.457996 2.439159 2.876054 2.469008 1.346816 7 H 4.047789 2.706024 2.139439 3.487744 4.665528 8 H 1.089159 2.133864 3.470272 3.960617 3.392415 9 H 2.129954 1.089903 2.187481 3.497574 3.922199 10 C 3.675046 2.442280 1.344051 2.486187 3.780439 11 C 4.215550 3.778942 2.485556 1.343638 2.440585 12 H 3.441241 3.922832 3.498483 2.187017 1.090557 13 H 2.184049 3.394238 3.963010 3.470254 2.134035 14 H 4.918692 4.220971 2.773378 2.143175 3.452610 15 O 5.255942 4.614625 3.649981 3.478884 4.395661 16 S 5.094083 4.231328 3.474104 3.876274 4.887739 17 O 5.952254 4.880289 4.134203 4.824886 5.995659 18 H 4.875032 4.662370 3.486563 2.137750 2.701027 19 H 4.601286 3.453507 2.143305 2.774581 4.222039 6 7 8 9 10 6 C 0.000000 7 H 4.881618 0.000000 8 H 2.183468 4.769026 0.000000 9 H 3.442345 2.442601 2.492991 0.000000 10 C 4.219322 1.080288 4.573390 2.638713 0.000000 11 C 3.673909 4.021907 5.302356 4.656769 2.941837 12 H 2.130393 5.614535 4.305286 5.012597 4.657568 13 H 1.088475 5.939928 2.457686 4.305708 5.305425 14 H 4.601357 3.724709 6.002364 4.925255 2.702931 15 O 5.162644 4.283618 6.157848 5.123045 3.623626 16 S 5.392083 3.498632 5.886977 4.449218 3.170546 17 O 6.458978 3.359133 6.692150 4.828823 3.386567 18 H 4.042731 5.102488 5.933811 5.612185 4.022435 19 H 4.921417 1.796797 5.561260 3.718807 1.080287 11 12 13 14 15 11 C 0.000000 12 H 2.635855 0.000000 13 H 4.571926 2.494260 0.000000 14 H 1.080760 3.716611 5.560945 0.000000 15 O 3.218672 4.769588 6.025997 3.046858 0.000000 16 S 3.941418 5.512206 6.321122 3.666021 1.408354 17 O 4.832309 6.691609 7.444111 4.307569 2.615992 18 H 1.080669 2.435396 4.763406 1.799632 3.705405 19 H 2.704872 4.925296 6.004297 2.091183 3.451298 16 17 18 19 16 S 0.000000 17 O 1.408854 0.000000 18 H 4.684025 5.664488 0.000000 19 H 3.197938 3.285129 3.728033 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): 1.6274838 0.5768257 0.5239321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7412827567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000466 0.000056 0.000387 Rot= 1.000000 0.000020 0.000058 -0.000055 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) = -0.127666546999E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.51D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-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 0.000028045 -0.000035163 -0.000039504 2 6 -0.000002455 0.000009711 0.000028711 3 6 -0.000107152 0.000018839 0.000125364 4 6 -0.000154716 0.000013351 0.000099661 5 6 -0.000138882 -0.000041690 0.000045362 6 6 -0.000043078 -0.000052149 -0.000013449 7 1 -0.000012870 0.000006792 0.000021830 8 1 0.000012858 0.000000129 -0.000006304 9 1 0.000004490 0.000004518 0.000001599 10 6 -0.000182080 0.000064903 0.000226062 11 6 -0.000210795 0.000037377 0.000125920 12 1 -0.000016074 -0.000007092 0.000005462 13 1 -0.000000924 -0.000007424 -0.000003457 14 1 -0.000020587 0.000005949 0.000013034 15 8 0.000501299 0.000087001 -0.000097562 16 16 0.000579004 0.000081026 -0.000430059 17 8 -0.000190786 -0.000192428 -0.000136752 18 1 -0.000020615 0.000001452 0.000010114 19 1 -0.000024680 0.000004898 0.000023966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579004 RMS 0.000141117 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021728496 at pt 191 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 9.42866 # 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 -2.729329 -1.188715 -0.535739 2 6 0 -1.621195 -1.544103 0.142509 3 6 0 -0.777550 -0.556060 0.837207 4 6 0 -1.172365 0.872885 0.721149 5 6 0 -2.406195 1.172107 -0.025669 6 6 0 -3.137436 0.208602 -0.617991 7 1 0 0.594614 -1.993652 1.629415 8 1 0 -3.356121 -1.922349 -1.040853 9 1 0 -1.307689 -2.585361 0.215964 10 6 0 0.296799 -0.959375 1.536785 11 6 0 -0.449677 1.872167 1.254483 12 1 0 -2.696278 2.221992 -0.079307 13 1 0 -4.047384 0.432476 -1.171761 14 1 0 0.471437 1.725037 1.800312 15 8 0 1.934785 1.250791 -0.855952 16 16 0 2.251153 -0.121366 -0.849502 17 8 0 3.203863 -0.947828 -0.222011 18 1 0 -0.720963 2.914471 1.166208 19 1 0 0.938709 -0.292172 2.093389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468740 1.473286 0.000000 4 C 2.872995 2.525491 1.487022 0.000000 5 C 2.436815 2.832367 2.526579 1.472959 0.000000 6 C 1.458016 2.439123 2.875999 2.469022 1.346811 7 H 4.047767 2.706067 2.139415 3.487721 4.665425 8 H 1.089140 2.133866 3.470286 3.960653 3.392435 9 H 2.129962 1.089909 2.187477 3.497570 3.922202 10 C 3.674970 2.442256 1.343986 2.486138 3.780298 11 C 4.215531 3.778867 2.485539 1.343610 2.440663 12 H 3.441271 3.922815 3.498441 2.187037 1.090543 13 H 2.184045 3.394195 3.962950 3.470274 2.134030 14 H 4.918535 4.220746 2.773255 2.143091 3.452637 15 O 5.273299 4.631776 3.672636 3.504917 4.420370 16 S 5.103223 4.243035 3.493850 3.895633 4.903332 17 O 5.946362 4.875408 4.138487 4.832797 6.000452 18 H 4.875069 4.662323 3.486550 2.137736 2.701187 19 H 4.601152 3.453458 2.143169 2.774353 4.221718 6 7 8 9 10 6 C 0.000000 7 H 4.881491 0.000000 8 H 2.183480 4.769038 0.000000 9 H 3.442337 2.442688 2.493040 0.000000 10 C 4.219147 1.080279 4.573332 2.638709 0.000000 11 C 3.673915 4.021900 5.302295 4.656637 2.941862 12 H 2.130385 5.614389 4.305290 5.012585 4.657399 13 H 1.088479 5.939767 2.457678 4.305700 5.305224 14 H 4.601274 3.724652 6.002153 4.924935 2.702964 15 O 5.183648 4.301106 6.172251 5.136020 3.645959 16 S 5.403643 3.520597 5.892510 4.457785 3.196267 17 O 6.458034 3.365963 6.682334 4.819486 3.397722 18 H 4.042825 5.102448 5.933802 5.612074 4.022418 19 H 4.921108 1.796860 5.561161 3.718837 1.080285 11 12 13 14 15 11 C 0.000000 12 H 2.636018 0.000000 13 H 4.571965 2.494256 0.000000 14 H 1.080753 3.716766 5.560906 0.000000 15 O 3.244334 4.795118 6.046133 3.069533 0.000000 16 S 3.961743 5.528255 6.331047 3.687561 1.408171 17 O 4.845695 6.699238 7.442301 4.324367 2.616556 18 H 1.080641 2.435715 4.763558 1.799627 3.729606 19 H 2.704763 4.924912 6.003952 2.091261 3.474409 16 17 18 19 16 S 0.000000 17 O 1.408702 0.000000 18 H 4.702432 5.678800 0.000000 19 H 3.226809 3.304828 3.727832 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): 1.6189939 0.5739862 0.5219747 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4434004951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -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) = -0.128318642312E-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=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026528 -0.000034172 -0.000035536 2 6 -0.000004183 0.000007570 0.000030243 3 6 -0.000101508 0.000013547 0.000122819 4 6 -0.000143258 0.000009742 0.000091083 5 6 -0.000128061 -0.000040681 0.000040576 6 6 -0.000039024 -0.000049660 -0.000013058 7 1 -0.000013195 0.000006003 0.000021584 8 1 0.000012279 0.000000272 -0.000005635 9 1 0.000003973 0.000004106 0.000001902 10 6 -0.000180788 0.000057648 0.000220607 11 6 -0.000190171 0.000033436 0.000108848 12 1 -0.000014767 -0.000006739 0.000004859 13 1 -0.000000670 -0.000006979 -0.000003258 14 1 -0.000018571 0.000005410 0.000011303 15 8 0.000476915 0.000083486 -0.000080558 16 16 0.000553758 0.000084457 -0.000407508 17 8 -0.000196348 -0.000172799 -0.000139709 18 1 -0.000018381 0.000001397 0.000008265 19 1 -0.000024530 0.000003954 0.000023174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553758 RMS 0.000134312 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 = 0.000000009 at pt 115 Maximum DWI gradient std dev = 0.023710391 at pt 143 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 9.69805 # 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 -2.728181 -1.190532 -0.537618 2 6 0 -1.621531 -1.544108 0.143969 3 6 0 -0.782949 -0.554987 0.843279 4 6 0 -1.179407 0.873392 0.725672 5 6 0 -2.412376 1.170447 -0.023490 6 6 0 -3.139682 0.205867 -0.618889 7 1 0 0.587107 -1.990686 1.642467 8 1 0 -3.351267 -1.924935 -1.046147 9 1 0 -1.305543 -2.584660 0.216894 10 6 0 0.288019 -0.956884 1.548715 11 6 0 -0.458996 1.873889 1.259741 12 1 0 -2.705094 2.219628 -0.076290 13 1 0 -4.048909 0.428142 -1.174492 14 1 0 0.461395 1.728186 1.807155 15 8 0 1.952423 1.255094 -0.858925 16 16 0 2.260388 -0.118814 -0.858094 17 8 0 3.199143 -0.957066 -0.225552 18 1 0 -0.731696 2.915747 1.170871 19 1 0 0.926641 -0.288587 2.107778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468749 1.473301 0.000000 4 C 2.873045 2.525502 1.487036 0.000000 5 C 2.436859 2.832364 2.526548 1.472989 0.000000 6 C 1.458036 2.439087 2.875939 2.469030 1.346806 7 H 4.047734 2.706106 2.139389 3.487697 4.665305 8 H 1.089122 2.133868 3.470295 3.960676 3.392452 9 H 2.129972 1.089915 2.187473 3.497555 3.922205 10 C 3.674893 2.442238 1.343925 2.486092 3.780146 11 C 4.215493 3.778776 2.485523 1.343583 2.440739 12 H 3.441300 3.922797 3.498390 2.187056 1.090529 13 H 2.184041 3.394153 3.962883 3.470290 2.134025 14 H 4.918361 4.220507 2.773144 2.143014 3.452665 15 O 5.290782 4.649138 3.695423 3.530581 4.444839 16 S 5.112446 4.254985 3.513804 3.914713 4.918687 17 O 5.940123 4.870325 4.142599 4.840155 6.004689 18 H 4.875081 4.662257 3.486536 2.137723 2.701343 19 H 4.601016 3.453413 2.143041 2.774140 4.221388 6 7 8 9 10 6 C 0.000000 7 H 4.881345 0.000000 8 H 2.183492 4.769042 0.000000 9 H 3.442331 2.442783 2.493090 0.000000 10 C 4.218961 1.080272 4.573274 2.638720 0.000000 11 C 3.673911 4.021909 5.302209 4.656483 2.941907 12 H 2.130378 5.614219 4.305295 5.012573 4.657209 13 H 1.088483 5.939582 2.457671 4.305693 5.305007 14 H 4.601185 3.724639 6.001918 4.924596 2.703045 15 O 5.204616 4.319276 6.186822 5.149315 3.668763 16 S 5.415108 3.543527 5.898145 4.466751 3.222629 17 O 6.456611 3.373514 6.672182 4.810095 3.409204 18 H 4.042905 5.102423 5.933761 5.611938 4.022419 19 H 4.920790 1.796925 5.561059 3.718877 1.080283 11 12 13 14 15 11 C 0.000000 12 H 2.636185 0.000000 13 H 4.571997 2.494255 0.000000 14 H 1.080746 3.716925 5.560862 0.000000 15 O 3.269036 4.820302 6.066253 3.091110 0.000000 16 S 3.981349 5.543964 6.340860 3.708279 1.408001 17 O 4.858229 6.706242 7.439997 4.340247 2.617084 18 H 1.080615 2.436040 4.763697 1.799618 3.752643 19 H 2.704711 4.924509 6.003590 2.091459 3.498072 16 17 18 19 16 S 0.000000 17 O 1.408559 0.000000 18 H 4.719939 5.692115 0.000000 19 H 3.256394 3.324990 3.727684 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): 1.6105750 0.5711990 0.5200439 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1502651493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -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) = -0.128937348042E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-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 0.000025121 -0.000033340 -0.000031813 2 6 -0.000005643 0.000005598 0.000031490 3 6 -0.000095899 0.000008834 0.000120215 4 6 -0.000132570 0.000006561 0.000083142 5 6 -0.000118187 -0.000039693 0.000036279 6 6 -0.000035462 -0.000047482 -0.000012561 7 1 -0.000013463 0.000005332 0.000021259 8 1 0.000011729 0.000000378 -0.000005012 9 1 0.000003513 0.000003723 0.000002162 10 6 -0.000179191 0.000051315 0.000214585 11 6 -0.000171309 0.000029888 0.000093212 12 1 -0.000013580 -0.000006408 0.000004320 13 1 -0.000000466 -0.000006586 -0.000003057 14 1 -0.000016716 0.000004925 0.000009724 15 8 0.000454940 0.000079730 -0.000065515 16 16 0.000529027 0.000087392 -0.000384464 17 8 -0.000201153 -0.000154586 -0.000142862 18 1 -0.000016345 0.000001305 0.000006598 19 1 -0.000024344 0.000003114 0.000022299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529027 RMS 0.000127938 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025780312 at pt 143 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 9.96744 # 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 -2.727058 -1.192389 -0.539405 2 6 0 -1.621955 -1.544216 0.145567 3 6 0 -0.788415 -0.554063 0.849463 4 6 0 -1.186257 0.873790 0.730021 5 6 0 -2.418377 1.168734 -0.021426 6 6 0 -3.141844 0.203109 -0.619791 7 1 0 0.579151 -1.987979 1.656005 8 1 0 -3.346470 -1.927525 -1.051313 9 1 0 -1.303565 -2.584074 0.218035 10 6 0 0.278960 -0.954621 1.560973 11 6 0 -0.467843 1.875497 1.264451 12 1 0 -2.713643 2.217224 -0.073457 13 1 0 -4.050348 0.423822 -1.177204 14 1 0 0.451881 1.731189 1.813339 15 8 0 1.970122 1.259564 -0.861479 16 16 0 2.269587 -0.116052 -0.866702 17 8 0 3.194049 -0.966216 -0.229327 18 1 0 -0.741751 2.916938 1.174732 19 1 0 0.914230 -0.285277 2.122595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468755 1.473316 0.000000 4 C 2.873083 2.525505 1.487048 0.000000 5 C 2.436901 2.832361 2.526510 1.473018 0.000000 6 C 1.458055 2.439053 2.875872 2.469033 1.346802 7 H 4.047692 2.706144 2.139360 3.487669 4.665167 8 H 1.089103 2.133870 3.470301 3.960686 3.392468 9 H 2.129985 1.089921 2.187470 3.497530 3.922208 10 C 3.674815 2.442227 1.343868 2.486047 3.779979 11 C 4.215433 3.778665 2.485507 1.343559 2.440814 12 H 3.441329 3.922778 3.498330 2.187075 1.090514 13 H 2.184038 3.394111 3.962807 3.470301 2.134021 14 H 4.918167 4.220253 2.773043 2.142944 3.452694 15 O 5.308418 4.666727 3.718345 3.555900 4.469101 16 S 5.121727 4.267135 3.533901 3.933468 4.933779 17 O 5.933533 4.865031 4.146526 4.846964 6.008374 18 H 4.875067 4.662171 3.486521 2.137711 2.701497 19 H 4.600878 3.453375 2.142921 2.773940 4.221047 6 7 8 9 10 6 C 0.000000 7 H 4.881180 0.000000 8 H 2.183503 4.769038 0.000000 9 H 3.442326 2.442889 2.493143 0.000000 10 C 4.218763 1.080267 4.573218 2.638747 0.000000 11 C 3.673898 4.021935 5.302097 4.656306 2.941973 12 H 2.130374 5.614023 4.305301 5.012559 4.656997 13 H 1.088486 5.939370 2.457666 4.305687 5.304773 14 H 4.601087 3.724669 6.001657 4.924234 2.703176 15 O 5.225582 4.338094 6.201590 5.162938 3.692007 16 S 5.426455 3.567315 5.903864 4.476070 3.249523 17 O 6.454713 3.381741 6.661694 4.800639 3.420973 18 H 4.042972 5.102413 5.933688 5.611777 4.022437 19 H 4.920461 1.796991 5.560956 3.718929 1.080282 11 12 13 14 15 11 C 0.000000 12 H 2.636359 0.000000 13 H 4.572021 2.494259 0.000000 14 H 1.080738 3.717091 5.560811 0.000000 15 O 3.292813 4.845177 6.086395 3.111612 0.000000 16 S 4.000200 5.559316 6.350547 3.728132 1.407845 17 O 4.869924 6.712631 7.437201 4.355222 2.617578 18 H 1.080590 2.436377 4.763826 1.799605 3.774559 19 H 2.704715 4.924085 6.003209 2.091779 3.522235 16 17 18 19 16 S 0.000000 17 O 1.408424 0.000000 18 H 4.736522 5.704454 0.000000 19 H 3.286568 3.345563 3.727587 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): 1.6022463 0.5684671 0.5181403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8621164052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 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) = -0.129525024965E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-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 0.000023789 -0.000032638 -0.000028266 2 6 -0.000006809 0.000003807 0.000032452 3 6 -0.000090266 0.000004748 0.000117357 4 6 -0.000122569 0.000003832 0.000075776 5 6 -0.000109172 -0.000038721 0.000032398 6 6 -0.000032348 -0.000045589 -0.000011949 7 1 -0.000013642 0.000004784 0.000020821 8 1 0.000011195 0.000000446 -0.000004422 9 1 0.000003109 0.000003372 0.000002380 10 6 -0.000176942 0.000045894 0.000207711 11 6 -0.000154164 0.000026697 0.000078954 12 1 -0.000012501 -0.000006098 0.000003835 13 1 -0.000000308 -0.000006244 -0.000002851 14 1 -0.000015025 0.000004491 0.000008290 15 8 0.000435145 0.000075584 -0.000052205 16 16 0.000504270 0.000089728 -0.000360592 17 8 -0.000205176 -0.000137649 -0.000146119 18 1 -0.000014507 0.000001172 0.000005109 19 1 -0.000024079 0.000002384 0.000021321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504270 RMS 0.000121863 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 = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027945553 at pt 143 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 10.23683 # 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 -2.725962 -1.194294 -0.541092 2 6 0 -1.622456 -1.544425 0.147298 3 6 0 -0.793932 -0.553280 0.855732 4 6 0 -1.192919 0.874086 0.734191 5 6 0 -2.424207 1.166966 -0.019474 6 6 0 -3.143931 0.200319 -0.620688 7 1 0 0.570795 -1.985507 1.669963 8 1 0 -3.341734 -1.930131 -1.056333 9 1 0 -1.301740 -2.583601 0.219382 10 6 0 0.269660 -0.952560 1.573497 11 6 0 -0.476231 1.876999 1.268619 12 1 0 -2.721940 2.214777 -0.070806 13 1 0 -4.051716 0.419501 -1.179880 14 1 0 0.442883 1.734060 1.818869 15 8 0 1.987921 1.264199 -0.863627 16 16 0 2.278719 -0.113089 -0.875280 17 8 0 3.188579 -0.975289 -0.233357 18 1 0 -0.751157 2.918053 1.177816 19 1 0 0.901521 -0.282212 2.137758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468755 1.473329 0.000000 4 C 2.873110 2.525498 1.487056 0.000000 5 C 2.436942 2.832359 2.526465 1.473045 0.000000 6 C 1.458074 2.439021 2.875800 2.469030 1.346799 7 H 4.047639 2.706180 2.139328 3.487639 4.665010 8 H 1.089085 2.133873 3.470303 3.960684 3.392483 9 H 2.130000 1.089927 2.187467 3.497494 3.922210 10 C 3.674734 2.442222 1.343816 2.486003 3.779798 11 C 4.215350 3.778536 2.485491 1.343536 2.440890 12 H 3.441358 3.922758 3.498260 2.187093 1.090499 13 H 2.184034 3.394070 3.962723 3.470308 2.134017 14 H 4.917952 4.219980 2.772953 2.142879 3.452725 15 O 5.326248 4.684567 3.741409 3.580916 4.493209 16 S 5.131034 4.279433 3.554062 3.951858 4.948582 17 O 5.926589 4.859514 4.150254 4.853232 6.011520 18 H 4.875028 4.662064 3.486506 2.137700 2.701650 19 H 4.600735 3.453342 2.142810 2.773753 4.220692 6 7 8 9 10 6 C 0.000000 7 H 4.880994 0.000000 8 H 2.183514 4.769028 0.000000 9 H 3.442324 2.443008 2.493199 0.000000 10 C 4.218553 1.080262 4.573163 2.638792 0.000000 11 C 3.673875 4.021976 5.301957 4.656105 2.942059 12 H 2.130373 5.613801 4.305308 5.012544 4.656762 13 H 1.088489 5.939130 2.457664 4.305684 5.304520 14 H 4.600982 3.724743 6.001367 4.923846 2.703357 15 O 5.246597 4.357513 6.216600 5.176905 3.715645 16 S 5.437663 3.591826 5.909646 4.485688 3.276818 17 O 6.452346 3.390569 6.650865 4.791097 3.432976 18 H 4.043027 5.102418 5.933583 5.611589 4.022472 19 H 4.920117 1.797061 5.560852 3.718994 1.080280 11 12 13 14 15 11 C 0.000000 12 H 2.636543 0.000000 13 H 4.572039 2.494266 0.000000 14 H 1.080730 3.717266 5.560754 0.000000 15 O 3.315727 4.869800 6.106615 3.131086 0.000000 16 S 4.018271 5.574291 6.360097 3.747091 1.407701 17 O 4.880811 6.718421 7.433923 4.369331 2.618039 18 H 1.080566 2.436727 4.763946 1.799589 3.795428 19 H 2.704773 4.923635 6.002806 2.092222 3.546825 16 17 18 19 16 S 0.000000 17 O 1.408296 0.000000 18 H 4.752176 5.715859 0.000000 19 H 3.317179 3.366479 3.727537 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): 1.5940290 0.5657933 0.5162641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5791703402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000444 0.000013 0.000373 Rot= 1.000000 0.000043 0.000058 -0.000046 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) = -0.130083371551E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022502 -0.000032047 -0.000024835 2 6 -0.000007671 0.000002199 0.000033122 3 6 -0.000084567 0.000001321 0.000114083 4 6 -0.000113170 0.000001567 0.000068896 5 6 -0.000100926 -0.000037752 0.000028861 6 6 -0.000029643 -0.000043950 -0.000011209 7 1 -0.000013703 0.000004352 0.000020249 8 1 0.000010668 0.000000477 -0.000003853 9 1 0.000002758 0.000003055 0.000002560 10 6 -0.000173748 0.000041350 0.000199798 11 6 -0.000138667 0.000023840 0.000066017 12 1 -0.000011519 -0.000005813 0.000003393 13 1 -0.000000192 -0.000005947 -0.000002635 14 1 -0.000013494 0.000004106 0.000006989 15 8 0.000417270 0.000070912 -0.000040377 16 16 0.000479057 0.000091403 -0.000335690 17 8 -0.000208394 -0.000121844 -0.000149390 18 1 -0.000012860 0.000001003 0.000003790 19 1 -0.000023700 0.000001766 0.000020231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479057 RMS 0.000115977 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030220952 at pt 143 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 10.50622 # 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 -2.724894 -1.196255 -0.542668 2 6 0 -1.623022 -1.544731 0.149155 3 6 0 -0.799481 -0.552623 0.862060 4 6 0 -1.199397 0.874289 0.738177 5 6 0 -2.429881 1.165140 -0.017633 6 6 0 -3.145957 0.197486 -0.621570 7 1 0 0.562102 -1.983236 1.684259 8 1 0 -3.337064 -1.932772 -1.061182 9 1 0 -1.300048 -2.583235 0.220927 10 6 0 0.260170 -0.950674 1.586217 11 6 0 -0.484184 1.878408 1.272260 12 1 0 -2.730007 2.212283 -0.068334 13 1 0 -4.053032 0.415159 -1.182504 14 1 0 0.434379 1.736817 1.823763 15 8 0 2.005873 1.268999 -0.865384 16 16 0 2.287751 -0.109936 -0.883778 17 8 0 3.182728 -0.984303 -0.237667 18 1 0 -0.759955 2.919101 1.180159 19 1 0 0.888574 -0.279352 2.153174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346913 0.000000 3 C 2.468752 1.473340 0.000000 4 C 2.873126 2.525483 1.487063 0.000000 5 C 2.436982 2.832357 2.526415 1.473070 0.000000 6 C 1.458092 2.438989 2.875720 2.469021 1.346795 7 H 4.047578 2.706216 2.139293 3.487607 4.664834 8 H 1.089066 2.133876 3.470301 3.960669 3.392497 9 H 2.130018 1.089933 2.187465 3.497449 3.922213 10 C 3.674652 2.442226 1.343767 2.485959 3.779600 11 C 4.215245 3.778386 2.485475 1.343514 2.440965 12 H 3.441388 3.922739 3.498181 2.187112 1.090484 13 H 2.184032 3.394029 3.962630 3.470310 2.134014 14 H 4.917714 4.219689 2.772872 2.142820 3.452758 15 O 5.344322 4.702685 3.764622 3.605684 4.517231 16 S 5.140335 4.291821 3.574202 3.969840 4.963071 17 O 5.919286 4.853756 4.153762 4.858977 6.014142 18 H 4.874963 4.661937 3.486490 2.137689 2.701802 19 H 4.600589 3.453316 2.142705 2.773576 4.220320 6 7 8 9 10 6 C 0.000000 7 H 4.880789 0.000000 8 H 2.183525 4.769013 0.000000 9 H 3.442324 2.443142 2.493259 0.000000 10 C 4.218328 1.080260 4.573109 2.638855 0.000000 11 C 3.673843 4.022033 5.301789 4.655877 2.942165 12 H 2.130373 5.613551 4.305316 5.012530 4.656501 13 H 1.088492 5.938863 2.457663 4.305683 5.304246 14 H 4.600869 3.724859 6.001047 4.923431 2.703587 15 O 5.267726 4.377464 6.231905 5.191232 3.739622 16 S 5.448710 3.616895 5.915466 4.495540 3.304360 17 O 6.449516 3.399904 6.639688 4.781440 3.445146 18 H 4.043070 5.102437 5.933444 5.611375 4.022523 19 H 4.919757 1.797132 5.560745 3.719075 1.080279 11 12 13 14 15 11 C 0.000000 12 H 2.636738 0.000000 13 H 4.572050 2.494279 0.000000 14 H 1.080722 3.717451 5.560691 0.000000 15 O 3.337855 4.894245 6.126984 3.149596 0.000000 16 S 4.035545 5.588877 6.369496 3.765137 1.407570 17 O 4.890934 6.723636 7.430171 4.382626 2.618471 18 H 1.080543 2.437095 4.764059 1.799570 3.815348 19 H 2.704885 4.923157 6.002380 2.092784 3.571755 16 17 18 19 16 S 0.000000 17 O 1.408177 0.000000 18 H 4.766907 5.726390 0.000000 19 H 3.348055 3.387657 3.727533 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): 1.5859461 0.5631801 0.5144146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3016256111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000437 0.000004 0.000367 Rot= 1.000000 0.000048 0.000057 -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) = -0.130613523382E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.72D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-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 0.000021231 -0.000031543 -0.000021476 2 6 -0.000008223 0.000000778 0.000033494 3 6 -0.000078791 -0.000001440 0.000110281 4 6 -0.000104316 -0.000000236 0.000062427 5 6 -0.000093360 -0.000036776 0.000025608 6 6 -0.000027311 -0.000042535 -0.000010341 7 1 -0.000013623 0.000004031 0.000019533 8 1 0.000010135 0.000000470 -0.000003299 9 1 0.000002457 0.000002774 0.000002700 10 6 -0.000169404 0.000037628 0.000190756 11 6 -0.000124725 0.000021303 0.000054321 12 1 -0.000010623 -0.000005551 0.000002986 13 1 -0.000000115 -0.000005692 -0.000002409 14 1 -0.000012118 0.000003766 0.000005809 15 8 0.000401054 0.000065545 -0.000029772 16 16 0.000453124 0.000092418 -0.000309689 17 8 -0.000210816 -0.000107007 -0.000152600 18 1 -0.000011395 0.000000806 0.000002637 19 1 -0.000023181 0.000001261 0.000019033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453124 RMS 0.000110201 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032640155 at pt 286 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 10.77561 # 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 -2.723856 -1.198282 -0.544122 2 6 0 -1.623640 -1.545132 0.151131 3 6 0 -0.805040 -0.552075 0.868414 4 6 0 -1.205700 0.874409 0.741972 5 6 0 -2.435414 1.163255 -0.015903 6 6 0 -3.147934 0.194598 -0.622425 7 1 0 0.553148 -1.981126 1.698807 8 1 0 -3.332465 -1.935465 -1.065833 9 1 0 -1.298463 -2.582971 0.222665 10 6 0 0.250544 -0.948924 1.599057 11 6 0 -0.491732 1.879738 1.275391 12 1 0 -2.737872 2.209738 -0.066041 13 1 0 -4.054318 0.410772 -1.185059 14 1 0 0.426338 1.739485 1.828039 15 8 0 2.024037 1.273962 -0.866753 16 16 0 2.296646 -0.106603 -0.892147 17 8 0 3.176490 -0.993281 -0.242282 18 1 0 -0.768198 2.920091 1.181799 19 1 0 0.875453 -0.276650 2.168738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468743 1.473351 0.000000 4 C 2.873131 2.525459 1.487068 0.000000 5 C 2.437021 2.832355 2.526359 1.473093 0.000000 6 C 1.458111 2.438959 2.875634 2.469007 1.346793 7 H 4.047509 2.706251 2.139256 3.487571 4.664639 8 H 1.089048 2.133880 3.470296 3.960641 3.392509 9 H 2.130040 1.089939 2.187464 3.497393 3.922216 10 C 3.674567 2.442236 1.343721 2.485917 3.779387 11 C 4.215117 3.778216 2.485459 1.343493 2.441042 12 H 3.441418 3.922719 3.498092 2.187131 1.090468 13 H 2.184029 3.393988 3.962528 3.470307 2.134012 14 H 4.917453 4.219377 2.772800 2.142766 3.452794 15 O 5.362702 4.721115 3.787993 3.630267 4.541245 16 S 5.149594 4.304235 3.594228 3.987374 4.977221 17 O 5.911616 4.847737 4.157029 4.864216 6.016258 18 H 4.874874 4.661789 3.486474 2.137679 2.701957 19 H 4.600439 3.453296 2.142606 2.773408 4.219931 6 7 8 9 10 6 C 0.000000 7 H 4.880563 0.000000 8 H 2.183536 4.768994 0.000000 9 H 3.442326 2.443292 2.493322 0.000000 10 C 4.218089 1.080259 4.573057 2.638936 0.000000 11 C 3.673801 4.022105 5.301591 4.655623 2.942289 12 H 2.130377 5.613273 4.305326 5.012515 4.656214 13 H 1.088494 5.938568 2.457664 4.305684 5.303952 14 H 4.600746 3.725014 6.000696 4.922986 2.703864 15 O 5.289046 4.397864 6.247573 5.205937 3.763871 16 S 5.459571 3.642343 5.921300 4.505554 3.331987 17 O 6.446231 3.409631 6.628155 4.771634 3.457406 18 H 4.043103 5.102468 5.933274 5.611133 4.022589 19 H 4.919381 1.797207 5.560638 3.719170 1.080278 11 12 13 14 15 11 C 0.000000 12 H 2.636946 0.000000 13 H 4.572056 2.494296 0.000000 14 H 1.080714 3.717647 5.560622 0.000000 15 O 3.359291 4.918597 6.147586 3.167216 0.000000 16 S 4.052015 5.603058 6.378732 3.782262 1.407452 17 O 4.900349 6.728303 7.425953 4.395176 2.618875 18 H 1.080522 2.437482 4.764166 1.799548 3.834434 19 H 2.705046 4.922649 6.001928 2.093461 3.596922 16 17 18 19 16 S 0.000000 17 O 1.408065 0.000000 18 H 4.780732 5.736118 0.000000 19 H 3.379011 3.409009 3.727572 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): 1.5780221 0.5606301 0.5125909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0296828000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000431 -0.000005 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 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) = -0.131116199166E-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=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019950 -0.000031098 -0.000018171 2 6 -0.000008464 -0.000000459 0.000033574 3 6 -0.000072952 -0.000003544 0.000105881 4 6 -0.000095957 -0.000001603 0.000056292 5 6 -0.000086399 -0.000035783 0.000022594 6 6 -0.000025321 -0.000041319 -0.000009344 7 1 -0.000013395 0.000003807 0.000018676 8 1 0.000009591 0.000000427 -0.000002758 9 1 0.000002203 0.000002528 0.000002805 10 6 -0.000163795 0.000034659 0.000180610 11 6 -0.000112229 0.000019082 0.000043788 12 1 -0.000009801 -0.000005311 0.000002608 13 1 -0.000000072 -0.000005476 -0.000002171 14 1 -0.000010888 0.000003470 0.000004743 15 8 0.000386234 0.000059312 -0.000020135 16 16 0.000426366 0.000092833 -0.000282676 17 8 -0.000212461 -0.000092979 -0.000155688 18 1 -0.000010104 0.000000592 0.000001635 19 1 -0.000022507 0.000000863 0.000017736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426366 RMS 0.000104494 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035246286 at pt 286 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 11.04500 # 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 -2.722849 -1.200388 -0.545440 2 6 0 -1.624293 -1.545623 0.153220 3 6 0 -0.810585 -0.551616 0.874760 4 6 0 -1.211835 0.874458 0.745568 5 6 0 -2.440824 1.161304 -0.014282 6 6 0 -3.149878 0.191638 -0.623244 7 1 0 0.544016 -1.979131 1.713509 8 1 0 -3.327944 -1.938234 -1.070255 9 1 0 -1.296960 -2.582802 0.224590 10 6 0 0.240845 -0.947273 1.611933 11 6 0 -0.498911 1.881008 1.278030 12 1 0 -2.745562 2.207133 -0.063928 13 1 0 -4.055598 0.406312 -1.187523 14 1 0 0.418726 1.742090 1.831717 15 8 0 2.042480 1.279087 -0.867731 16 16 0 2.305367 -0.103102 -0.900340 17 8 0 3.169855 -1.002248 -0.247230 18 1 0 -0.775949 2.921036 1.182776 19 1 0 0.862234 -0.274054 2.184340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346899 0.000000 3 C 2.468730 1.473361 0.000000 4 C 2.873125 2.525429 1.487071 0.000000 5 C 2.437059 2.832356 2.526296 1.473115 0.000000 6 C 1.458130 2.438930 2.875540 2.468987 1.346790 7 H 4.047431 2.706288 2.139215 3.487534 4.664426 8 H 1.089031 2.133884 3.470287 3.960602 3.392521 9 H 2.130064 1.089945 2.187463 3.497329 3.922221 10 C 3.674480 2.442254 1.343679 2.485875 3.779157 11 C 4.214967 3.778026 2.485443 1.343473 2.441121 12 H 3.441449 3.922700 3.497995 2.187149 1.090453 13 H 2.184028 3.393949 3.962417 3.470300 2.134010 14 H 4.917169 4.219045 2.772735 2.142717 3.452833 15 O 5.381453 4.739890 3.811526 3.654727 4.565333 16 S 5.158774 4.316605 3.614042 4.004416 4.991007 17 O 5.903571 4.841432 4.160028 4.868971 6.017885 18 H 4.874761 4.661622 3.486458 2.137670 2.702114 19 H 4.600284 3.453282 2.142514 2.773249 4.219525 6 7 8 9 10 6 C 0.000000 7 H 4.880318 0.000000 8 H 2.183548 4.768971 0.000000 9 H 3.442331 2.443458 2.493389 0.000000 10 C 4.217835 1.080260 4.573007 2.639037 0.000000 11 C 3.673750 4.022190 5.301366 4.655342 2.942432 12 H 2.130382 5.612968 4.305338 5.012501 4.655901 13 H 1.088497 5.938247 2.457668 4.305688 5.303637 14 H 4.600616 3.725206 6.000314 4.922512 2.704186 15 O 5.310640 4.418618 6.263675 5.221035 3.788312 16 S 5.470224 3.667976 5.927122 4.515654 3.359523 17 O 6.442497 3.419624 6.616255 4.761638 3.469670 18 H 4.043126 5.102512 5.933072 5.610865 4.022669 19 H 4.918987 1.797285 5.560528 3.719281 1.080277 11 12 13 14 15 11 C 0.000000 12 H 2.637167 0.000000 13 H 4.572056 2.494317 0.000000 14 H 1.080706 3.717856 5.560547 0.000000 15 O 3.380128 4.942946 6.168513 3.184019 0.000000 16 S 4.067672 5.616818 6.387789 3.798458 1.407345 17 O 4.909116 6.732449 7.421277 4.407054 2.619253 18 H 1.080501 2.437889 4.764269 1.799524 3.852807 19 H 2.705255 4.922112 6.001452 2.094249 3.622206 16 17 18 19 16 S 0.000000 17 O 1.407961 0.000000 18 H 4.793672 5.745123 0.000000 19 H 3.409855 3.430440 3.727650 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): 1.5702825 0.5581462 0.5107919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7635710649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -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) = -0.131591869324E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-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 0.000018648 -0.000030693 -0.000014920 2 6 -0.000008410 -0.000001523 0.000033364 3 6 -0.000067076 -0.000005015 0.000100869 4 6 -0.000088058 -0.000002554 0.000050455 5 6 -0.000079983 -0.000034767 0.000019786 6 6 -0.000023637 -0.000040274 -0.000008236 7 1 -0.000013013 0.000003666 0.000017687 8 1 0.000009030 0.000000349 -0.000002229 9 1 0.000001991 0.000002317 0.000002876 10 6 -0.000156916 0.000032359 0.000169482 11 6 -0.000101061 0.000017169 0.000034326 12 1 -0.000009048 -0.000005093 0.000002255 13 1 -0.000000060 -0.000005295 -0.000001922 14 1 -0.000009794 0.000003217 0.000003779 15 8 0.000372561 0.000052004 -0.000011236 16 16 0.000398849 0.000092792 -0.000254871 17 8 -0.000213377 -0.000079603 -0.000158604 18 1 -0.000008974 0.000000372 0.000000775 19 1 -0.000021674 0.000000571 0.000016364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398849 RMS 0.000098855 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038102666 at pt 286 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 11.31439 # 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 -2.721877 -1.202585 -0.546607 2 6 0 -1.624964 -1.546199 0.155414 3 6 0 -0.816089 -0.551226 0.881064 4 6 0 -1.217813 0.874449 0.748956 5 6 0 -2.446131 1.159285 -0.012773 6 6 0 -3.151806 0.188590 -0.624013 7 1 0 0.534796 -1.977205 1.728267 8 1 0 -3.323508 -1.941103 -1.074413 9 1 0 -1.295507 -2.582718 0.226695 10 6 0 0.231139 -0.945679 1.624762 11 6 0 -0.505756 1.882235 1.280191 12 1 0 -2.753106 2.204463 -0.061999 13 1 0 -4.056896 0.401752 -1.189877 14 1 0 0.411507 1.744662 1.834816 15 8 0 2.061269 1.284369 -0.868304 16 16 0 2.313873 -0.099445 -0.908309 17 8 0 3.162812 -1.011231 -0.252542 18 1 0 -0.783269 2.921949 1.183131 19 1 0 0.848994 -0.271511 2.199870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346893 0.000000 3 C 2.468712 1.473369 0.000000 4 C 2.873110 2.525391 1.487073 0.000000 5 C 2.437098 2.832357 2.526229 1.473135 0.000000 6 C 1.458149 2.438903 2.875440 2.468962 1.346788 7 H 4.047345 2.706325 2.139173 3.487495 4.664195 8 H 1.089013 2.133888 3.470274 3.960551 3.392533 9 H 2.130092 1.089951 2.187464 3.497256 3.922227 10 C 3.674391 2.442279 1.343640 2.485833 3.778911 11 C 4.214795 3.777818 2.485426 1.343454 2.441202 12 H 3.441482 3.922683 3.497888 2.187169 1.090437 13 H 2.184027 3.393909 3.962297 3.470290 2.134009 14 H 4.916862 4.218693 2.772677 2.142673 3.452876 15 O 5.400640 4.759036 3.835216 3.679123 4.589578 16 S 5.167836 4.328862 3.633542 4.020922 5.004401 17 O 5.895138 4.834813 4.162730 4.873261 6.019042 18 H 4.874626 4.661438 3.486441 2.137661 2.702273 19 H 4.600125 3.453273 2.142426 2.773097 4.219101 6 7 8 9 10 6 C 0.000000 7 H 4.880053 0.000000 8 H 2.183561 4.768945 0.000000 9 H 3.442339 2.443640 2.493459 0.000000 10 C 4.217567 1.080263 4.572957 2.639155 0.000000 11 C 3.673690 4.022287 5.301113 4.655036 2.942590 12 H 2.130391 5.612637 4.305353 5.012488 4.655563 13 H 1.088499 5.937899 2.457674 4.305695 5.303302 14 H 4.600478 3.725432 5.999902 4.922009 2.704550 15 O 5.332593 4.439613 6.280285 5.236538 3.812855 16 S 5.480642 3.693594 5.932906 4.525761 3.386790 17 O 6.438319 3.429749 6.603975 4.751405 3.481849 18 H 4.043140 5.102566 5.932841 5.610572 4.022761 19 H 4.918577 1.797365 5.560418 3.719406 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637401 0.000000 13 H 4.572052 2.494343 0.000000 14 H 1.080697 3.718077 5.560468 0.000000 15 O 3.400454 4.967383 6.189860 3.200068 0.000000 16 S 4.082511 5.630143 6.396654 3.813720 1.407249 17 O 4.917296 6.736102 7.416152 4.418335 2.619607 18 H 1.080482 2.438317 4.764367 1.799497 3.870587 19 H 2.705508 4.921546 6.000952 2.095140 3.647473 16 17 18 19 16 S 0.000000 17 O 1.407864 0.000000 18 H 4.805750 5.753487 0.000000 19 H 3.440386 3.451849 3.727764 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): 1.5627545 0.5557319 0.5090170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5035771769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -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) = -0.132040922973E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017321 -0.000030305 -0.000011745 2 6 -0.000008080 -0.000002419 0.000032879 3 6 -0.000061214 -0.000005891 0.000095298 4 6 -0.000080604 -0.000003123 0.000044871 5 6 -0.000074063 -0.000033725 0.000017166 6 6 -0.000022229 -0.000039375 -0.000007027 7 1 -0.000012489 0.000003592 0.000016594 8 1 0.000008455 0.000000240 -0.000001717 9 1 0.000001821 0.000002139 0.000002908 10 6 -0.000148837 0.000030639 0.000157571 11 6 -0.000091107 0.000015560 0.000025846 12 1 -0.000008352 -0.000004894 0.000001924 13 1 -0.000000077 -0.000005145 -0.000001662 14 1 -0.000008825 0.000003005 0.000002905 15 8 0.000359786 0.000043438 -0.000002877 16 16 0.000370808 0.000092471 -0.000226597 17 8 -0.000213631 -0.000066741 -0.000161319 18 1 -0.000007995 0.000000158 0.000000045 19 1 -0.000020688 0.000000376 0.000014938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370808 RMS 0.000093317 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041280445 at pt 286 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 11.58378 # 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 -2.720940 -1.204886 -0.547607 2 6 0 -1.625634 -1.546854 0.157707 3 6 0 -0.821523 -0.550884 0.887287 4 6 0 -1.223641 0.874396 0.752126 5 6 0 -2.451352 1.157192 -0.011377 6 6 0 -3.153734 0.185438 -0.624719 7 1 0 0.525586 -1.975297 1.742981 8 1 0 -3.319168 -1.944097 -1.078270 9 1 0 -1.294075 -2.582711 0.228971 10 6 0 0.221499 -0.944096 1.637458 11 6 0 -0.512304 1.883439 1.281886 12 1 0 -2.760533 2.201719 -0.060258 13 1 0 -4.058241 0.397060 -1.192098 14 1 0 0.404649 1.747234 1.837346 15 8 0 2.080464 1.289799 -0.868442 16 16 0 2.322125 -0.095643 -0.916010 17 8 0 3.155350 -1.020257 -0.258248 18 1 0 -0.790223 2.922844 1.182895 19 1 0 0.835818 -0.268964 2.215212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468689 1.473377 0.000000 4 C 2.873086 2.525348 1.487074 0.000000 5 C 2.437136 2.832361 2.526156 1.473155 0.000000 6 C 1.458169 2.438876 2.875333 2.468931 1.346787 7 H 4.047253 2.706363 2.139128 3.487454 4.663949 8 H 1.088996 2.133893 3.470258 3.960490 3.392545 9 H 2.130122 1.089958 2.187466 3.497176 3.922236 10 C 3.674299 2.442311 1.343603 2.485791 3.778651 11 C 4.214602 3.777592 2.485408 1.343434 2.441285 12 H 3.441516 3.922666 3.497774 2.187188 1.090421 13 H 2.184027 3.393870 3.962169 3.470275 2.134009 14 H 4.916536 4.218324 2.772626 2.142634 3.452922 15 O 5.420320 4.778571 3.859044 3.703500 4.614055 16 S 5.176741 4.340930 3.652621 4.036844 5.017373 17 O 5.886307 4.827849 4.165102 4.877103 6.019746 18 H 4.874470 4.661237 3.486424 2.137652 2.702436 19 H 4.599962 3.453270 2.142345 2.772952 4.218661 6 7 8 9 10 6 C 0.000000 7 H 4.879772 0.000000 8 H 2.183574 4.768916 0.000000 9 H 3.442349 2.443837 2.493534 0.000000 10 C 4.217285 1.080268 4.572910 2.639291 0.000000 11 C 3.673623 4.022396 5.300836 4.654707 2.942764 12 H 2.130401 5.612282 4.305370 5.012476 4.655203 13 H 1.088502 5.937528 2.457683 4.305704 5.302949 14 H 4.600333 3.725691 5.999463 4.921479 2.704951 15 O 5.354983 4.460720 6.297470 5.252443 3.837391 16 S 5.490800 3.718990 5.938627 4.535790 3.413605 17 O 6.433704 3.439866 6.591305 4.740889 3.493850 18 H 4.043148 5.102630 5.932583 5.610256 4.022865 19 H 4.918151 1.797448 5.560306 3.719546 1.080273 11 12 13 14 15 11 C 0.000000 12 H 2.637648 0.000000 13 H 4.572044 2.494373 0.000000 14 H 1.080689 3.718311 5.560385 0.000000 15 O 3.420345 4.991995 6.211718 3.215415 0.000000 16 S 4.096523 5.643013 6.405314 3.828039 1.407164 17 O 4.924952 6.739288 7.410584 4.429095 2.619938 18 H 1.080463 2.438765 4.764464 1.799468 3.887887 19 H 2.705803 4.920953 6.000430 2.096126 3.672575 16 17 18 19 16 S 0.000000 17 O 1.407774 0.000000 18 H 4.816988 5.761292 0.000000 19 H 3.470403 3.473136 3.727912 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): 1.5554670 0.5533913 0.5072657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2500734571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000409 -0.000024 0.000332 Rot= 1.000000 0.000070 0.000053 -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) = -0.132463811668E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.66D-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 0.000015984 -0.000029916 -0.000008672 2 6 -0.000007493 -0.000003157 0.000032138 3 6 -0.000055431 -0.000006226 0.000089220 4 6 -0.000073583 -0.000003346 0.000039539 5 6 -0.000068604 -0.000032653 0.000014732 6 6 -0.000021073 -0.000038594 -0.000005737 7 1 -0.000011838 0.000003570 0.000015423 8 1 0.000007864 0.000000102 -0.000001231 9 1 0.000001687 0.000001992 0.000002912 10 6 -0.000139712 0.000029414 0.000145136 11 6 -0.000082255 0.000014240 0.000018255 12 1 -0.000007712 -0.000004716 0.000001613 13 1 -0.000000114 -0.000005023 -0.000001395 14 1 -0.000007971 0.000002833 0.000002114 15 8 0.000347670 0.000033433 0.000005101 16 16 0.000342559 0.000092139 -0.000198294 17 8 -0.000213262 -0.000054318 -0.000163777 18 1 -0.000007148 -0.000000043 -0.000000573 19 1 -0.000019569 0.000000269 0.000013496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347670 RMS 0.000087939 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044852117 at pt 286 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 11.85317 # 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 -2.720042 -1.207302 -0.548425 2 6 0 -1.626281 -1.547582 0.160087 3 6 0 -0.826854 -0.550565 0.893390 4 6 0 -1.229324 0.874312 0.755063 5 6 0 -2.456504 1.155021 -0.010097 6 6 0 -3.155680 0.182165 -0.625348 7 1 0 0.516484 -1.973357 1.757550 8 1 0 -3.314930 -1.947239 -1.081789 9 1 0 -1.292628 -2.582769 0.231409 10 6 0 0.211999 -0.942483 1.649935 11 6 0 -0.518586 1.884644 1.283121 12 1 0 -2.767873 2.198893 -0.058712 13 1 0 -4.059659 0.392207 -1.194159 14 1 0 0.398120 1.749842 1.839314 15 8 0 2.100116 1.295361 -0.868104 16 16 0 2.330080 -0.091709 -0.923403 17 8 0 3.147457 -1.029352 -0.264379 18 1 0 -0.796872 2.923738 1.182097 19 1 0 0.822793 -0.266356 2.230253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468662 1.473384 0.000000 4 C 2.873053 2.525300 1.487075 0.000000 5 C 2.437174 2.832366 2.526079 1.473173 0.000000 6 C 1.458189 2.438851 2.875220 2.468896 1.346785 7 H 4.047155 2.706402 2.139081 3.487412 4.663688 8 H 1.088980 2.133898 3.470238 3.960420 3.392556 9 H 2.130156 1.089965 2.187468 3.497089 3.922246 10 C 3.674204 2.442348 1.343568 2.485750 3.778378 11 C 4.214392 3.777350 2.485390 1.343416 2.441371 12 H 3.441551 3.922650 3.497653 2.187208 1.090405 13 H 2.184027 3.393832 3.962034 3.470258 2.134009 14 H 4.916190 4.217939 2.772581 2.142599 3.452972 15 O 5.440537 4.798493 3.882971 3.727885 4.638821 16 S 5.185449 4.352736 3.671174 4.052135 5.029895 17 O 5.877065 4.820509 4.167111 4.880513 6.020010 18 H 4.874297 4.661022 3.486406 2.137643 2.702603 19 H 4.599794 3.453272 2.142268 2.772813 4.218207 6 7 8 9 10 6 C 0.000000 7 H 4.879474 0.000000 8 H 2.183589 4.768885 0.000000 9 H 3.442362 2.444049 2.493611 0.000000 10 C 4.216990 1.080275 4.572863 2.639442 0.000000 11 C 3.673548 4.022515 5.300535 4.654355 2.942950 12 H 2.130414 5.611906 4.305389 5.012466 4.654821 13 H 1.088504 5.937135 2.457693 4.305716 5.302578 14 H 4.600181 3.725977 5.998999 4.920925 2.705387 15 O 5.377875 4.481793 6.315287 5.268732 3.861794 16 S 5.500673 3.743961 5.944259 4.545656 3.439789 17 O 6.428655 3.449835 6.578231 4.730038 3.505575 18 H 4.043149 5.102704 5.932302 5.609920 4.022978 19 H 4.917711 1.797533 5.560193 3.719697 1.080271 11 12 13 14 15 11 C 0.000000 12 H 2.637908 0.000000 13 H 4.572033 2.494407 0.000000 14 H 1.080682 3.718557 5.560299 0.000000 15 O 3.439859 5.016852 6.234167 3.230086 0.000000 16 S 4.109698 5.655411 6.413755 3.841403 1.407090 17 O 4.932139 6.742032 7.404582 4.439402 2.620247 18 H 1.080446 2.439232 4.764559 1.799437 3.904802 19 H 2.706134 4.920335 5.999887 2.097197 3.697341 16 17 18 19 16 S 0.000000 17 O 1.407690 0.000000 18 H 4.827409 5.768617 0.000000 19 H 3.499708 3.494197 3.728089 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): 1.5484504 0.5511294 0.5055386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0035437400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000400 -0.000028 0.000320 Rot= 1.000000 0.000075 0.000051 -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) = -0.132861155366E-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=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014654 -0.000029504 -0.000005747 2 6 -0.000006673 -0.000003739 0.000031169 3 6 -0.000049794 -0.000006090 0.000082779 4 6 -0.000066993 -0.000003271 0.000034454 5 6 -0.000063583 -0.000031560 0.000012488 6 6 -0.000020127 -0.000037914 -0.000004401 7 1 -0.000011075 0.000003593 0.000014199 8 1 0.000007264 -0.000000058 -0.000000776 9 1 0.000001586 0.000001881 0.000002883 10 6 -0.000129767 0.000028608 0.000132463 11 6 -0.000074397 0.000013200 0.000011458 12 1 -0.000007127 -0.000004555 0.000001330 13 1 -0.000000172 -0.000004924 -0.000001121 14 1 -0.000007219 0.000002696 0.000001397 15 8 0.000335998 0.000021850 0.000012824 16 16 0.000314573 0.000091969 -0.000170371 17 8 -0.000212387 -0.000042196 -0.000165996 18 1 -0.000006425 -0.000000221 -0.000001093 19 1 -0.000018338 0.000000236 0.000012059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335998 RMS 0.000082803 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048937367 at pt 381 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 = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 12.12255 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001429 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 -2.766996 -1.136670 -0.432424 2 6 0 -1.612759 -1.553175 0.143890 3 6 0 -0.632596 -0.604370 0.661417 4 6 0 -0.931427 0.813144 0.528841 5 6 0 -2.174717 1.198378 -0.124368 6 6 0 -3.057614 0.272864 -0.573752 7 1 0 0.848909 -2.092210 1.129883 8 1 0 -3.505790 -1.846703 -0.804722 9 1 0 -1.385237 -2.612444 0.255496 10 6 0 0.594264 -1.039987 1.109559 11 6 0 0.012270 1.760662 0.854227 12 1 0 -2.371864 2.265918 -0.228498 13 1 0 -3.994563 0.556494 -1.047613 14 1 0 0.818787 1.590627 1.559488 15 8 0 1.399444 1.190736 -0.522719 16 16 0 1.930320 -0.169229 -0.579624 17 8 0 3.206395 -0.647408 -0.148488 18 1 0 -0.092595 2.798558 0.558675 19 1 0 1.197318 -0.471751 1.810967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355683 0.000000 3 C 2.456724 1.459035 0.000000 4 C 2.845192 2.492361 1.454724 0.000000 5 C 2.428609 2.821135 2.499099 1.456316 0.000000 6 C 1.446104 2.436602 2.859352 2.455256 1.355739 7 H 4.053224 2.706021 2.151275 3.460047 4.641490 8 H 1.090215 2.137660 3.456617 3.934529 3.392220 9 H 2.135509 1.089162 2.182568 3.466311 3.910235 10 C 3.699341 2.463093 1.376872 2.469627 3.768303 11 C 4.215960 3.758565 2.458944 1.376311 2.461041 12 H 3.431518 3.911570 3.472111 2.181507 1.090574 13 H 2.179950 3.397553 3.946037 3.454544 2.139214 14 H 4.925820 4.218984 2.780478 2.174848 3.456920 15 O 4.773279 4.128775 2.958677 2.584824 3.596299 16 S 4.798165 3.871975 2.880636 3.222320 4.350740 17 O 6.000116 4.912244 3.923728 4.439995 5.688925 18 H 4.860115 4.628231 3.447039 2.155551 2.713366 19 H 4.603336 3.441679 2.165095 2.797562 4.231485 6 7 8 9 10 6 C 0.000000 7 H 4.874101 0.000000 8 H 2.178709 4.771412 0.000000 9 H 3.436495 2.454914 2.491418 0.000000 10 C 4.230050 1.082788 4.596271 2.668421 0.000000 11 C 3.698223 3.952287 5.304898 4.629855 2.871854 12 H 2.135818 5.586757 4.304820 5.000610 4.638676 13 H 1.087596 5.934336 2.464397 4.306837 5.315964 14 H 4.616676 3.707932 6.008885 4.921781 2.678242 15 O 4.550874 3.716439 5.776408 4.777473 2.879023 16 S 5.007491 2.791008 5.693495 4.202339 2.323059 17 O 6.345514 3.046215 6.849991 5.010754 2.925752 18 H 4.056212 5.013215 5.923445 5.571515 3.938233 19 H 4.934144 1.791969 5.554417 3.697519 1.085606 11 12 13 14 15 11 C 0.000000 12 H 2.666771 0.000000 13 H 4.595837 2.495241 0.000000 14 H 1.084792 3.719296 5.570883 0.000000 15 O 2.035939 3.932600 5.456472 2.198331 0.000000 16 S 3.075601 4.956008 5.987481 2.984694 1.461017 17 O 4.123915 6.293714 7.356058 3.691429 2.604591 18 H 1.084240 2.469496 4.778322 1.814205 2.445544 19 H 2.702472 4.938958 6.015346 2.111854 2.872422 16 17 18 19 16 S 0.000000 17 O 1.429301 0.000000 18 H 3.767714 4.822665 0.000000 19 H 2.518677 2.811887 3.731893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253001 0.6934690 0.5933437 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 337.6672168198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= 0.021082 -0.003764 -0.017999 Rot= 0.999996 -0.000254 -0.001396 0.002335 Ang= -0.31 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) = -0.392596361860E-02 A.U. after 18 cycles NFock= 17 Conv=0.61D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-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 -0.000157544 0.000279345 0.000024402 2 6 0.000263851 0.000148562 0.000255846 3 6 -0.000420127 0.000338443 -0.000534643 4 6 -0.000232691 -0.000730892 -0.000486781 5 6 0.000478109 -0.000005454 0.000208458 6 6 -0.000012943 -0.000249609 0.000088674 7 1 0.000057541 0.000032563 -0.000102101 8 1 0.000005115 0.000003092 0.000008721 9 1 0.000004266 0.000009022 0.000009944 10 6 0.001697296 0.000547723 -0.001644278 11 6 0.002621986 -0.000549389 -0.001926174 12 1 0.000025509 -0.000005508 0.000006078 13 1 0.000005426 0.000012026 0.000018652 14 1 -0.000194707 0.000057209 0.000054176 15 8 -0.002298178 0.001016860 0.002093715 16 16 -0.001740309 -0.001084786 0.001894399 17 8 -0.000137302 0.000378675 0.000183102 18 1 0.000145605 -0.000078348 -0.000179492 19 1 -0.000110902 -0.000119535 0.000027303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002621986 RMS 0.000812329 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 = 0.000004408 at pt 37 Maximum DWI gradient std dev = 0.068426834 at pt 41 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 0.26934 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767566 -1.135251 -0.432019 2 6 0 -1.611675 -1.552039 0.145323 3 6 0 -0.633688 -0.602642 0.658230 4 6 0 -0.931123 0.809410 0.525687 5 6 0 -2.172064 1.197896 -0.123196 6 6 0 -3.057473 0.271872 -0.572953 7 1 0 0.854978 -2.088954 1.118765 8 1 0 -3.505291 -1.846669 -0.803961 9 1 0 -1.384743 -2.611350 0.256654 10 6 0 0.605222 -1.035395 1.095950 11 6 0 0.029635 1.755079 0.838584 12 1 0 -2.369564 2.265279 -0.227410 13 1 0 -3.994138 0.557707 -1.045891 14 1 0 0.815099 1.590113 1.569326 15 8 0 1.386551 1.195191 -0.510283 16 16 0 1.924876 -0.171558 -0.574078 17 8 0 3.205793 -0.645373 -0.147405 18 1 0 -0.074839 2.791766 0.536850 19 1 0 1.193087 -0.475694 1.817280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357617 0.000000 3 C 2.454741 1.456327 0.000000 4 C 2.841027 2.486820 1.449112 0.000000 5 C 2.427667 2.819270 2.493825 1.453239 0.000000 6 C 1.443573 2.435756 2.855752 2.453023 1.357848 7 H 4.054295 2.705594 2.153449 3.455779 4.637761 8 H 1.090273 2.138628 3.454231 3.930530 3.392685 9 H 2.136665 1.089051 2.181801 3.461178 3.908262 10 C 3.704101 2.466829 1.383392 2.467562 3.766593 11 C 4.218148 3.756533 2.455885 1.383926 2.466364 12 H 3.429851 3.909635 3.467361 2.180785 1.090493 13 H 2.178858 3.397963 3.942468 3.451850 2.140365 14 H 4.926305 4.217836 2.781592 2.178984 3.455663 15 O 4.763798 4.119035 2.946013 2.567815 3.579607 16 S 4.792484 3.863995 2.872398 3.213801 4.343227 17 O 6.000167 4.910776 3.923326 4.436611 5.685030 18 H 4.859110 4.624262 3.442245 2.159417 2.715591 19 H 4.602297 3.438117 2.167169 2.798566 4.229727 6 7 8 9 10 6 C 0.000000 7 H 4.872646 0.000000 8 H 2.177642 4.771533 0.000000 9 H 3.435002 2.456112 2.491258 0.000000 10 C 4.231964 1.082998 4.600451 2.673578 0.000000 11 C 3.704399 3.941609 5.307189 4.626534 2.860819 12 H 2.136888 5.582939 4.304696 4.998570 4.636280 13 H 1.087526 5.933335 2.465467 4.306795 5.317854 14 H 4.617784 3.706768 6.009138 4.920844 2.676084 15 O 4.539360 3.704318 5.767953 4.770536 2.857617 16 S 5.002043 2.772508 5.687316 4.194792 2.297106 17 O 6.344362 3.035365 6.849294 5.010125 2.908783 18 H 4.059265 5.002461 5.922910 5.566689 3.927116 19 H 4.933490 1.790209 5.552048 3.693480 1.085894 11 12 13 14 15 11 C 0.000000 12 H 2.674473 0.000000 13 H 4.601705 2.494985 0.000000 14 H 1.085427 3.718359 5.570815 0.000000 15 O 1.993524 3.915802 5.444729 2.192554 0.000000 16 S 3.049505 4.949806 5.982405 2.988189 1.470329 17 O 4.101502 6.289905 7.354840 3.695941 2.613235 18 H 1.084748 2.475287 4.780898 1.817132 2.404413 19 H 2.699595 4.938236 6.014396 2.114690 2.871730 16 17 18 19 16 S 0.000000 17 O 1.430838 0.000000 18 H 3.743570 4.800487 0.000000 19 H 2.519247 2.817758 3.731412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384919 0.6958655 0.5945999 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 337.9851616948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= 0.000206 -0.000074 -0.000127 Rot= 1.000000 0.000030 -0.000005 0.000023 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) = -0.464937474487E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=5.99D-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 -0.000316636 0.000587551 0.000062003 2 6 0.000519369 0.000381386 0.000574805 3 6 -0.000800929 0.000668176 -0.001177893 4 6 -0.000321543 -0.001528816 -0.001144514 5 6 0.001004224 -0.000077636 0.000502755 6 6 -0.000019468 -0.000516439 0.000223044 7 1 0.000136133 0.000072844 -0.000248342 8 1 0.000016421 0.000003396 0.000016173 9 1 0.000012512 0.000025834 0.000025925 10 6 0.003908704 0.001444519 -0.004140375 11 6 0.006168247 -0.001622312 -0.004927797 12 1 0.000059875 -0.000016244 0.000024502 13 1 0.000012265 0.000030845 0.000040017 14 1 -0.000298101 0.000065659 0.000184577 15 8 -0.005710589 0.002447643 0.005306519 16 16 -0.004335298 -0.002424496 0.004581127 17 8 -0.000242158 0.000818149 0.000462256 18 1 0.000425619 -0.000160545 -0.000504048 19 1 -0.000218648 -0.000199513 0.000139266 ------------------------------------------------------------------- Cartesian Forces: Max 0.006168247 RMS 0.001976293 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 = 0.000005237 at pt 68 Maximum DWI gradient std dev = 0.038465549 at pt 20 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 0.53861 # 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 -2.768335 -1.133670 -0.431774 2 6 0 -1.610476 -1.550862 0.146905 3 6 0 -0.635464 -0.600806 0.654934 4 6 0 -0.931462 0.805307 0.522448 5 6 0 -2.169416 1.197459 -0.121754 6 6 0 -3.057466 0.270554 -0.572250 7 1 0 0.859848 -2.085992 1.109626 8 1 0 -3.504660 -1.846719 -0.803521 9 1 0 -1.384217 -2.610264 0.257571 10 6 0 0.616373 -1.030786 1.083013 11 6 0 0.047640 1.749611 0.823002 12 1 0 -2.367438 2.264604 -0.226419 13 1 0 -3.993627 0.558867 -1.044557 14 1 0 0.809851 1.590650 1.580213 15 8 0 1.373431 1.200781 -0.498021 16 16 0 1.919873 -0.174214 -0.568909 17 8 0 3.205457 -0.643691 -0.146308 18 1 0 -0.058925 2.785651 0.517550 19 1 0 1.187323 -0.480481 1.825242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359984 0.000000 3 C 2.452350 1.453048 0.000000 4 C 2.836244 2.480650 1.443025 0.000000 5 C 2.426722 2.817421 2.487973 1.449590 0.000000 6 C 1.440547 2.434855 2.851551 2.450351 1.360416 7 H 4.055434 2.704754 2.156034 3.451548 4.633982 8 H 1.090325 2.139807 3.451329 3.925912 3.393332 9 H 2.138062 1.088932 2.180930 3.455615 3.906301 10 C 3.709638 2.470958 1.391126 2.466022 3.765257 11 C 4.221077 3.754940 2.453433 1.393084 2.472403 12 H 3.427996 3.907703 3.462238 2.179995 1.090397 13 H 2.177504 3.398521 3.938320 3.448636 2.141754 14 H 4.926807 4.216806 2.783443 2.183529 3.453596 15 O 4.754816 4.109887 2.934396 2.551527 3.562773 16 S 4.787343 3.856282 2.865226 3.206342 4.336325 17 O 6.000647 4.909394 3.923838 4.434065 5.681523 18 H 4.858313 4.620610 3.437930 2.164049 2.717579 19 H 4.600871 3.433687 2.169482 2.799959 4.227763 6 7 8 9 10 6 C 0.000000 7 H 4.871074 0.000000 8 H 2.176307 4.771405 0.000000 9 H 3.433290 2.456967 2.491022 0.000000 10 C 4.234439 1.083258 4.605178 2.679266 0.000000 11 C 3.711606 3.931118 5.310179 4.623683 2.849855 12 H 2.138217 5.579254 4.304567 4.996530 4.634365 13 H 1.087472 5.932285 2.466583 4.306733 5.320305 14 H 4.618646 3.706973 6.009384 4.920468 2.675177 15 O 4.528099 3.694749 5.759892 4.764411 2.837727 16 S 4.997173 2.756090 5.681362 4.187413 2.271932 17 O 6.343617 3.026464 6.848713 5.009555 2.892132 18 H 4.062589 4.992756 5.922599 5.562364 3.916755 19 H 4.932571 1.788019 5.549027 3.688684 1.086151 11 12 13 14 15 11 C 0.000000 12 H 2.683115 0.000000 13 H 4.608415 2.494670 0.000000 14 H 1.086095 3.716625 5.570224 0.000000 15 O 1.950395 3.898666 5.432869 2.188305 0.000000 16 S 3.023867 4.944307 5.977719 2.994264 1.481294 17 O 4.079126 6.286634 7.353898 3.702984 2.623375 18 H 1.085374 2.480769 4.783370 1.819904 2.365343 19 H 2.697531 4.937726 6.013172 2.119460 2.873817 16 17 18 19 16 S 0.000000 17 O 1.432386 0.000000 18 H 3.722477 4.780930 0.000000 19 H 2.522377 2.826041 3.732400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508339 0.6980856 0.5957288 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 338.2736019337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= 0.000143 -0.000068 -0.000060 Rot= 1.000000 0.000023 0.000005 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) = -0.611614824362E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-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=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.97D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.21D-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 -0.000590481 0.001041328 0.000069682 2 6 0.000871168 0.000713014 0.001041951 3 6 -0.001426381 0.001091391 -0.002078132 4 6 -0.000585098 -0.002608083 -0.002018593 5 6 0.001680477 -0.000182588 0.000986955 6 6 -0.000063809 -0.000967407 0.000377178 7 1 0.000223257 0.000137432 -0.000416377 8 1 0.000036115 0.000000214 0.000016247 9 1 0.000025872 0.000049607 0.000039189 10 6 0.006883366 0.002718485 -0.007339675 11 6 0.011159798 -0.003100799 -0.009064089 12 1 0.000102717 -0.000033072 0.000045294 13 1 0.000024938 0.000055928 0.000055603 14 1 -0.000466976 0.000105860 0.000414972 15 8 -0.010479231 0.004929336 0.009629104 16 16 -0.007507905 -0.004583740 0.007911131 17 8 -0.000234200 0.001234750 0.000864850 18 1 0.000732626 -0.000277209 -0.000869631 19 1 -0.000386252 -0.000324447 0.000334341 ------------------------------------------------------------------- Cartesian Forces: Max 0.011159798 RMS 0.003563841 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 = 0.000005503 at pt 68 Maximum DWI gradient std dev = 0.016178945 at pt 11 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 0.80794 # 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 -2.769282 -1.131964 -0.431656 2 6 0 -1.609159 -1.549668 0.148607 3 6 0 -0.637746 -0.599012 0.651525 4 6 0 -0.932331 0.801047 0.519139 5 6 0 -2.166777 1.197091 -0.120083 6 6 0 -3.057569 0.268959 -0.571622 7 1 0 0.864027 -2.083224 1.101699 8 1 0 -3.503922 -1.846841 -0.803328 9 1 0 -1.383684 -2.609223 0.258270 10 6 0 0.627632 -1.026195 1.070695 11 6 0 0.066108 1.744286 0.807518 12 1 0 -2.365473 2.263923 -0.225536 13 1 0 -3.993040 0.559988 -1.043569 14 1 0 0.803290 1.592175 1.591500 15 8 0 1.360170 1.207291 -0.485904 16 16 0 1.915231 -0.177158 -0.564048 17 8 0 3.205320 -0.642290 -0.145194 18 1 0 -0.044696 2.780170 0.500447 19 1 0 1.180516 -0.485874 1.834058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362743 0.000000 3 C 2.449646 1.449246 0.000000 4 C 2.831066 2.474116 1.436827 0.000000 5 C 2.425817 2.815637 2.481794 1.445446 0.000000 6 C 1.437110 2.433932 2.846929 2.447348 1.363388 7 H 4.056724 2.703649 2.158904 3.447506 4.630226 8 H 1.090360 2.141173 3.447990 3.920882 3.394157 9 H 2.139667 1.088817 2.179913 3.449886 3.904409 10 C 3.715814 2.475380 1.399776 2.465058 3.764263 11 C 4.224667 3.753774 2.451692 1.403475 2.479041 12 H 3.426018 3.905824 3.456974 2.179092 1.090289 13 H 2.175941 3.399238 3.933779 3.445012 2.143353 14 H 4.927207 4.215807 2.785937 2.188201 3.450639 15 O 4.746308 4.101261 2.923721 2.535883 3.545883 16 S 4.782661 3.848764 2.858894 3.199810 4.329949 17 O 6.001476 4.908041 3.925021 4.432235 5.678325 18 H 4.857673 4.617232 3.434153 2.169141 2.719270 19 H 4.599108 3.428511 2.171926 2.801660 4.225566 6 7 8 9 10 6 C 0.000000 7 H 4.869465 0.000000 8 H 2.174748 4.771162 0.000000 9 H 3.431405 2.457693 2.490708 0.000000 10 C 4.237374 1.083584 4.610332 2.685406 0.000000 11 C 3.719674 3.920848 5.313769 4.621322 2.839038 12 H 2.139779 5.575743 4.304450 4.994550 4.632901 13 H 1.087445 5.931260 2.467747 4.306671 5.323223 14 H 4.619116 3.708390 6.009502 4.920580 2.675436 15 O 4.517104 3.687022 5.752206 4.759025 2.819233 16 S 4.992776 2.740955 5.675590 4.180191 2.247479 17 O 6.343184 3.018722 6.848212 5.009049 2.875803 18 H 4.066069 4.983963 5.922441 5.558516 3.907125 19 H 4.931372 1.785508 5.545448 3.683319 1.086439 11 12 13 14 15 11 C 0.000000 12 H 2.692547 0.000000 13 H 4.615817 2.494303 0.000000 14 H 1.086831 3.714017 5.569002 0.000000 15 O 1.906803 3.881324 5.420964 2.184916 0.000000 16 S 2.998732 4.939422 5.973357 3.002223 1.493619 17 O 4.056853 6.283809 7.353158 3.711965 2.634694 18 H 1.086106 2.485874 4.785668 1.822309 2.328193 19 H 2.696164 4.937342 6.011675 2.125894 2.877726 16 17 18 19 16 S 0.000000 17 O 1.433916 0.000000 18 H 3.704086 4.763684 0.000000 19 H 2.527059 2.835795 3.734529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623859 0.7001566 0.5967423 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 338.5381265520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= 0.000093 -0.000060 -0.000019 Rot= 1.000000 0.000016 0.000012 0.000018 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) = -0.853950720028E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.78D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-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 -0.000995703 0.001636880 0.000043161 2 6 0.001332383 0.001106750 0.001655578 3 6 -0.002311182 0.001489078 -0.003224305 4 6 -0.001060346 -0.003867220 -0.003127218 5 6 0.002480723 -0.000270681 0.001662985 6 6 -0.000153397 -0.001619602 0.000547538 7 1 0.000308819 0.000204980 -0.000585774 8 1 0.000063835 -0.000006709 0.000008831 9 1 0.000041132 0.000075854 0.000046495 10 6 0.010491600 0.004241294 -0.010988616 11 6 0.017390747 -0.004865833 -0.014104192 12 1 0.000150065 -0.000053189 0.000064255 13 1 0.000044384 0.000086164 0.000062405 14 1 -0.000709988 0.000196026 0.000708367 15 8 -0.016377605 0.008557601 0.014832767 16 16 -0.011011414 -0.007630212 0.011642750 17 8 -0.000104493 0.001613769 0.001375982 18 1 0.001037388 -0.000400434 -0.001224391 19 1 -0.000616947 -0.000494517 0.000603384 ------------------------------------------------------------------- Cartesian Forces: Max 0.017390747 RMS 0.005501724 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 = 0.000003976 at pt 69 Maximum DWI gradient std dev = 0.008354638 at pt 15 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 = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 1.07730 # 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 -2.770375 -1.130181 -0.431622 2 6 0 -1.607755 -1.548484 0.150402 3 6 0 -0.640297 -0.597430 0.648019 4 6 0 -0.933528 0.796867 0.515741 5 6 0 -2.164165 1.196799 -0.118233 6 6 0 -3.057751 0.267163 -0.571037 7 1 0 0.867818 -2.080621 1.094472 8 1 0 -3.503101 -1.847021 -0.803314 9 1 0 -1.383179 -2.608257 0.258786 10 6 0 0.638878 -1.021651 1.058903 11 6 0 0.084886 1.739028 0.792085 12 1 0 -2.363634 2.263260 -0.224758 13 1 0 -3.992388 0.561092 -1.042861 14 1 0 0.795694 1.594555 1.602584 15 8 0 1.346814 1.214572 -0.473872 16 16 0 1.910847 -0.180351 -0.559418 17 8 0 3.205332 -0.641075 -0.144059 18 1 0 -0.031850 2.775203 0.485204 19 1 0 1.173025 -0.491691 1.843156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365801 0.000000 3 C 2.446769 1.445026 0.000000 4 C 2.825778 2.467535 1.430925 0.000000 5 C 2.424983 2.813954 2.475596 1.440950 0.000000 6 C 1.433385 2.433009 2.842129 2.444176 1.366657 7 H 4.058170 2.702388 2.161848 3.443794 4.626560 8 H 1.090368 2.142670 3.444342 3.915707 3.395133 9 H 2.141421 1.088715 2.178715 3.444283 3.902632 10 C 3.722425 2.479977 1.408928 2.464649 3.763538 11 C 4.228751 3.752936 2.450649 1.414638 2.486146 12 H 3.423985 3.904035 3.451837 2.178038 1.090171 13 H 2.174243 3.400097 3.929091 3.441141 2.145101 14 H 4.927376 4.214747 2.788918 2.192657 3.446765 15 O 4.738239 4.093126 2.913864 2.520669 3.528990 16 S 4.778321 3.841379 2.853103 3.193962 4.323992 17 O 6.002583 4.906721 3.926597 4.430934 5.675381 18 H 4.857172 4.614091 3.430943 2.174343 2.720710 19 H 4.597030 3.422713 2.174321 2.803565 4.223136 6 7 8 9 10 6 C 0.000000 7 H 4.867864 0.000000 8 H 2.173031 4.770859 0.000000 9 H 3.429407 2.458406 2.490302 0.000000 10 C 4.240614 1.084018 4.615742 2.691880 0.000000 11 C 3.728358 3.910772 5.317772 4.619362 2.828330 12 H 2.141521 5.572428 4.304361 4.992673 4.631793 13 H 1.087455 5.930299 2.468966 4.306626 5.326454 14 H 4.619052 3.710835 6.009362 4.921068 2.676698 15 O 4.506353 3.680685 5.744873 4.754332 2.802012 16 S 4.988724 2.726589 5.669930 4.173103 2.223658 17 O 6.342982 3.011681 6.847774 5.008645 2.859833 18 H 4.069642 4.975906 5.922400 5.555088 3.898091 19 H 4.929873 1.782801 5.541379 3.677534 1.086841 11 12 13 14 15 11 C 0.000000 12 H 2.702598 0.000000 13 H 4.623713 2.493894 0.000000 14 H 1.087672 3.710485 5.567060 0.000000 15 O 1.862838 3.863836 5.409054 2.181695 0.000000 16 S 2.974006 4.935020 5.969224 3.011330 1.507071 17 O 4.034655 6.281326 7.352566 3.722251 2.646940 18 H 1.086951 2.490652 4.787810 1.824089 2.292622 19 H 2.695348 4.937001 6.009903 2.133699 2.882734 16 17 18 19 16 S 0.000000 17 O 1.435438 0.000000 18 H 3.687901 4.748292 0.000000 19 H 2.532523 2.846333 3.737426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732499 0.7021153 0.5976584 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 338.7853010281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 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) = -0.120513897614E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-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=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.30D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.48D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-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 -0.001483014 0.002275505 0.000005755 2 6 0.001838608 0.001486533 0.002338375 3 6 -0.003214485 0.001662633 -0.004495769 4 6 -0.001587258 -0.004979639 -0.004386730 5 6 0.003294044 -0.000306990 0.002445140 6 6 -0.000271531 -0.002366532 0.000735888 7 1 0.000400790 0.000270239 -0.000762727 8 1 0.000095399 -0.000017048 -0.000003438 9 1 0.000052664 0.000097962 0.000047576 10 6 0.014228154 0.005803521 -0.014644142 11 6 0.024082953 -0.006766438 -0.019494542 12 1 0.000195729 -0.000071738 0.000079541 13 1 0.000068988 0.000119177 0.000061142 14 1 -0.000993061 0.000326702 0.000980870 15 8 -0.022675856 0.012900786 0.020369044 16 16 -0.014560459 -0.011219277 0.015439967 17 8 0.000089639 0.001980289 0.001939343 18 1 0.001308210 -0.000512017 -0.001525477 19 1 -0.000869514 -0.000683670 0.000870183 ------------------------------------------------------------------- Cartesian Forces: Max 0.024082953 RMS 0.007570209 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 = 0.000001716 at pt 25 Maximum DWI gradient std dev = 0.005509320 at pt 12 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 1.34667 # 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 -2.771570 -1.128379 -0.431623 2 6 0 -1.606315 -1.547340 0.152255 3 6 0 -0.642853 -0.596196 0.644438 4 6 0 -0.934815 0.792992 0.512238 5 6 0 -2.161608 1.196585 -0.116259 6 6 0 -3.057981 0.265259 -0.570455 7 1 0 0.871522 -2.078126 1.087454 8 1 0 -3.502220 -1.847249 -0.803413 9 1 0 -1.382737 -2.607386 0.259166 10 6 0 0.649991 -1.017154 1.047493 11 6 0 0.103827 1.733720 0.776618 12 1 0 -2.361888 2.262636 -0.224058 13 1 0 -3.991680 0.562206 -1.042355 14 1 0 0.787386 1.597615 1.612918 15 8 0 1.333404 1.222462 -0.461846 16 16 0 1.906600 -0.183751 -0.554918 17 8 0 3.205437 -0.639949 -0.142899 18 1 0 -0.020050 2.770600 0.471442 19 1 0 1.165220 -0.497735 1.851992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369037 0.000000 3 C 2.443882 1.440547 0.000000 4 C 2.820675 2.461229 1.425679 0.000000 5 C 2.424246 2.812397 2.469684 1.436286 0.000000 6 C 1.429522 2.432110 2.837413 2.441016 1.370091 7 H 4.059770 2.701111 2.164651 3.440501 4.623044 8 H 1.090345 2.144226 3.440550 3.910675 3.396226 9 H 2.143247 1.088630 2.177326 3.439077 3.900998 10 C 3.729240 2.484645 1.418135 2.464698 3.762984 11 C 4.233127 3.752301 2.450206 1.426059 2.493580 12 H 3.421974 3.902360 3.447069 2.176815 1.090044 13 H 2.172497 3.401065 3.924514 3.437215 2.146918 14 H 4.927206 4.213559 2.792194 2.196564 3.442012 15 O 4.730558 4.085446 2.904647 2.505614 3.512151 16 S 4.774180 3.834062 2.847503 3.188492 4.318340 17 O 6.003877 4.905449 3.928251 4.429922 5.672631 18 H 4.856792 4.611151 3.428283 2.179310 2.721981 19 H 4.594663 3.416457 2.176468 2.805542 4.220488 6 7 8 9 10 6 C 0.000000 7 H 4.866324 0.000000 8 H 2.171246 4.770566 0.000000 9 H 3.427361 2.459240 2.489797 0.000000 10 C 4.243983 1.084590 4.621230 2.698570 0.000000 11 C 3.737381 3.900788 5.321975 4.617665 2.817619 12 H 2.143374 5.569310 4.304319 4.990927 4.630905 13 H 1.087502 5.929433 2.470251 4.306606 5.329817 14 H 4.618348 3.714064 6.008866 4.921800 2.678731 15 O 4.495809 3.675262 5.737862 4.750265 2.785864 16 S 4.984868 2.712458 5.664301 4.166111 2.200306 17 O 6.342918 3.004877 6.847373 5.008374 2.844226 18 H 4.073243 4.968351 5.922440 5.552001 3.889456 19 H 4.928066 1.780005 5.536909 3.671486 1.087418 11 12 13 14 15 11 C 0.000000 12 H 2.713090 0.000000 13 H 4.631877 2.493450 0.000000 14 H 1.088658 3.706031 5.564353 0.000000 15 O 1.818526 3.846256 5.397171 2.177963 0.000000 16 S 2.949520 4.930950 5.965212 3.020831 1.521398 17 O 4.012455 6.279068 7.352054 3.733170 2.659851 18 H 1.087933 2.495186 4.789825 1.825052 2.258228 19 H 2.694879 4.936610 6.007857 2.142523 2.888115 16 17 18 19 16 S 0.000000 17 O 1.436960 0.000000 18 H 3.673361 4.734240 0.000000 19 H 2.538000 2.856974 3.740694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835905 0.7040060 0.5985013 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 339.0231009092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= 0.000033 -0.000045 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 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) = -0.166363768341E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-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=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.05D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.24D-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 -0.001953607 0.002811165 -0.000000995 2 6 0.002274640 0.001764965 0.002967247 3 6 -0.003787380 0.001478496 -0.005710008 4 6 -0.001890432 -0.005603896 -0.005644616 5 6 0.003968258 -0.000283072 0.003193651 6 6 -0.000384552 -0.003027532 0.000946810 7 1 0.000506105 0.000329494 -0.000951762 8 1 0.000124651 -0.000029458 -0.000015841 9 1 0.000055108 0.000110274 0.000045079 10 6 0.017450464 0.007187417 -0.017863145 11 6 0.030155439 -0.008637747 -0.024518574 12 1 0.000233218 -0.000083957 0.000091758 13 1 0.000095373 0.000151538 0.000055870 14 1 -0.001258218 0.000469990 0.001143506 15 8 -0.028394941 0.017227024 0.025510567 16 16 -0.017888032 -0.014786060 0.018959738 17 8 0.000262372 0.002374902 0.002480255 18 1 0.001517055 -0.000600008 -0.001741446 19 1 -0.001085522 -0.000853536 0.001051907 ------------------------------------------------------------------- Cartesian Forces: Max 0.030155439 RMS 0.009476117 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004974 at pt 27 Maximum DWI gradient std dev = 0.004457487 at pt 25 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 = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 1.61606 # 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 -2.772822 -1.126615 -0.431614 2 6 0 -1.604887 -1.546264 0.154134 3 6 0 -0.645184 -0.595380 0.640786 4 6 0 -0.935970 0.789568 0.508610 5 6 0 -2.159135 1.196441 -0.114209 6 6 0 -3.058233 0.263336 -0.569841 7 1 0 0.875394 -2.075676 1.080251 8 1 0 -3.501303 -1.847520 -0.803566 9 1 0 -1.382391 -2.606626 0.259465 10 6 0 0.660893 -1.012689 1.036307 11 6 0 0.122798 1.728257 0.761044 12 1 0 -2.360213 2.262063 -0.223396 13 1 0 -3.990922 0.563348 -1.041974 14 1 0 0.778688 1.601172 1.622072 15 8 0 1.319988 1.230814 -0.449764 16 16 0 1.902372 -0.187323 -0.550447 17 8 0 3.205579 -0.638823 -0.141712 18 1 0 -0.009030 2.766237 0.458828 19 1 0 1.157422 -0.503844 1.860131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372326 0.000000 3 C 2.441127 1.435981 0.000000 4 C 2.815991 2.455446 1.421305 0.000000 5 C 2.423622 2.810984 2.464282 1.431636 0.000000 6 C 1.425668 2.431256 2.832987 2.438027 1.373558 7 H 4.061518 2.699956 2.167155 3.437649 4.619723 8 H 1.090292 2.145772 3.436776 3.906017 3.397399 9 H 2.145069 1.088561 2.175774 3.434458 3.899523 10 C 3.736064 2.489315 1.427032 2.465069 3.762512 11 C 4.237611 3.751763 2.450214 1.437307 2.501223 12 H 3.420050 3.900821 3.442835 2.175440 1.089911 13 H 2.170779 3.402102 3.920242 3.433397 2.148720 14 H 4.926629 4.212200 2.795563 2.199671 3.436464 15 O 4.723229 4.078204 2.895891 2.490487 3.495437 16 S 4.770098 3.826751 2.841758 3.183096 4.312881 17 O 6.005269 4.904238 3.929702 4.428955 5.670018 18 H 4.856514 4.608391 3.426116 2.183785 2.723157 19 H 4.592032 3.409900 2.178203 2.807457 4.217646 6 7 8 9 10 6 C 0.000000 7 H 4.864894 0.000000 8 H 2.169482 4.770356 0.000000 9 H 3.425328 2.460323 2.489190 0.000000 10 C 4.247334 1.085303 4.626657 2.705389 0.000000 11 C 3.746493 3.890784 5.326190 4.616101 2.806796 12 H 2.145266 5.566383 4.304342 4.989331 4.630111 13 H 1.087578 5.928685 2.471608 4.306612 5.333153 14 H 4.616952 3.717813 6.007955 4.922654 2.681281 15 O 4.485449 3.670351 5.731157 4.746768 2.770580 16 S 4.981071 2.698099 5.658624 4.159165 2.177220 17 O 6.342911 2.997915 6.846989 5.008259 2.828945 18 H 4.076802 4.961098 5.922530 5.549191 3.881051 19 H 4.925959 1.777191 5.532131 3.665307 1.088187 11 12 13 14 15 11 C 0.000000 12 H 2.723860 0.000000 13 H 4.640106 2.492973 0.000000 14 H 1.089821 3.700706 5.560881 0.000000 15 O 1.773913 3.828654 5.385349 2.173171 0.000000 16 S 2.925122 4.927076 5.961209 3.030053 1.536365 17 O 3.990185 6.276930 7.351551 3.744104 2.673180 18 H 1.089089 2.499536 4.791721 1.825106 2.224714 19 H 2.694571 4.936100 6.005544 2.152024 2.893281 16 17 18 19 16 S 0.000000 17 O 1.438494 0.000000 18 H 3.660001 4.721101 0.000000 19 H 2.542837 2.867148 3.744021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935854 0.7058703 0.5992954 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 339.2590088275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 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) = -0.221266462480E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-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=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.95D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-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 -0.002316298 0.003134836 0.000057806 2 6 0.002546894 0.001883838 0.003437842 3 6 -0.003807461 0.000966034 -0.006727526 4 6 -0.001771180 -0.005612565 -0.006761424 5 6 0.004397602 -0.000211647 0.003786772 6 6 -0.000462472 -0.003453558 0.001181970 7 1 0.000624354 0.000379441 -0.001147358 8 1 0.000146220 -0.000041830 -0.000023574 9 1 0.000045940 0.000110255 0.000043221 10 6 0.019714450 0.008239351 -0.020366287 11 6 0.034699394 -0.010293495 -0.028542810 12 1 0.000258278 -0.000087577 0.000103326 13 1 0.000119592 0.000179990 0.000051867 14 1 -0.001452043 0.000595193 0.001150663 15 8 -0.032693042 0.020848851 0.029605671 16 16 -0.020809190 -0.017836364 0.021968164 17 8 0.000334557 0.002830992 0.002937407 18 1 0.001644438 -0.000657142 -0.001857964 19 1 -0.001220032 -0.000974602 0.001102232 ------------------------------------------------------------------- Cartesian Forces: Max 0.034699394 RMS 0.010976814 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 = 0.000006911 at pt 28 Maximum DWI gradient std dev = 0.003718335 at pt 25 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 1.88545 # 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 -2.774097 -1.124928 -0.431556 2 6 0 -1.603512 -1.545282 0.156013 3 6 0 -0.647128 -0.594986 0.637047 4 6 0 -0.936824 0.786653 0.504829 5 6 0 -2.156763 1.196358 -0.112115 6 6 0 -3.058486 0.261465 -0.569162 7 1 0 0.879626 -2.073214 1.072580 8 1 0 -3.500377 -1.847827 -0.803726 9 1 0 -1.382171 -2.605986 0.259734 10 6 0 0.671560 -1.008238 1.025188 11 6 0 0.141673 1.722587 0.745336 12 1 0 -2.358594 2.261552 -0.222725 13 1 0 -3.990116 0.564532 -1.041648 14 1 0 0.769881 1.605062 1.629762 15 8 0 1.306640 1.239509 -0.437603 16 16 0 1.898059 -0.191048 -0.545910 17 8 0 3.205705 -0.637621 -0.140491 18 1 0 0.001363 2.762054 0.447127 19 1 0 1.149873 -0.509912 1.867271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375574 0.000000 3 C 2.438596 1.431477 0.000000 4 C 2.811856 2.450320 1.417862 0.000000 5 C 2.423120 2.809727 2.459503 1.427141 0.000000 6 C 1.421934 2.430465 2.828975 2.435310 1.376961 7 H 4.063417 2.699033 2.169291 3.435210 4.616628 8 H 1.090217 2.147260 3.433142 3.901872 3.398629 9 H 2.146829 1.088505 2.174115 3.430511 3.898215 10 C 3.742763 2.493959 1.435398 2.465624 3.762062 11 C 4.242067 3.751259 2.450526 1.448092 2.508974 12 H 3.418260 3.899433 3.439206 2.173958 1.089775 13 H 2.169145 3.403173 3.916385 3.429799 2.150446 14 H 4.925613 4.210653 2.798858 2.201842 3.430222 15 O 4.716250 4.071416 2.887465 2.475153 3.478932 16 S 4.765947 3.819378 2.835582 3.177500 4.307511 17 O 6.006681 4.903094 3.930738 4.427814 5.667481 18 H 4.856325 4.605813 3.424372 2.187631 2.724273 19 H 4.589160 3.403164 2.179426 2.809205 4.214637 6 7 8 9 10 6 C 0.000000 7 H 4.863616 0.000000 8 H 2.167809 4.770298 0.000000 9 H 3.423357 2.461765 2.488483 0.000000 10 C 4.250569 1.086145 4.631942 2.712292 0.000000 11 C 3.755503 3.880692 5.330288 4.614592 2.795801 12 H 2.147142 5.563639 4.304442 4.987895 4.629324 13 H 1.087670 5.928073 2.473040 4.306641 5.336350 14 H 4.614858 3.721855 6.006613 4.923538 2.684122 15 O 4.475288 3.665669 5.724779 4.743819 2.755984 16 S 4.977212 2.683145 5.652830 4.152216 2.154170 17 O 6.342886 2.990504 6.846605 5.008318 2.813904 18 H 4.080253 4.954023 5.922652 5.546633 3.872779 19 H 4.923567 1.774396 5.527120 3.659091 1.089135 11 12 13 14 15 11 C 0.000000 12 H 2.734768 0.000000 13 H 4.648234 2.492464 0.000000 14 H 1.091177 3.694596 5.556681 0.000000 15 O 1.729121 3.811126 5.373647 2.166965 0.000000 16 S 2.900725 4.923290 5.957118 3.038477 1.551773 17 O 3.967816 6.274821 7.350992 3.754551 2.686697 18 H 1.090461 2.503717 4.793481 1.824247 2.191948 19 H 2.694301 4.935427 6.002976 2.161925 2.897843 16 17 18 19 16 S 0.000000 17 O 1.440045 0.000000 18 H 3.647518 4.708597 0.000000 19 H 2.546546 2.876432 3.747218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033889 0.7077423 0.6000608 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 339.4988858625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= 0.000019 -0.000033 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 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) = -0.282518839284E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-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=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.11D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.06D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-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 -0.002524465 0.003214581 0.000196319 2 6 0.002625120 0.001831312 0.003702157 3 6 -0.003266584 0.000276855 -0.007500420 4 6 -0.001203594 -0.005115973 -0.007660698 5 6 0.004560723 -0.000114170 0.004163770 6 6 -0.000490683 -0.003585753 0.001438126 7 1 0.000747436 0.000416396 -0.001335344 8 1 0.000156867 -0.000051986 -0.000023359 9 1 0.000025855 0.000098620 0.000045814 10 6 0.020896363 0.008889870 -0.022067588 11 6 0.037210013 -0.011529582 -0.031137747 12 1 0.000269647 -0.000083104 0.000117011 13 1 0.000138528 0.000202242 0.000053476 14 1 -0.001545321 0.000681086 0.001012752 15 8 -0.035059741 0.023334116 0.032211655 16 16 -0.023225970 -0.020110609 0.024355219 17 8 0.000261946 0.003360216 0.003282028 18 1 0.001680168 -0.000678137 -0.001875520 19 1 -0.001256308 -0.001035978 0.001022347 ------------------------------------------------------------------- Cartesian Forces: Max 0.037210013 RMS 0.011938880 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 = 0.000007652 at pt 19 Maximum DWI gradient std dev = 0.003119776 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 2.15484 # 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 -2.775372 -1.123344 -0.431413 2 6 0 -1.602212 -1.544412 0.157878 3 6 0 -0.648582 -0.594978 0.633171 4 6 0 -0.937254 0.784231 0.500851 5 6 0 -2.154490 1.196329 -0.109995 6 6 0 -3.058727 0.259694 -0.568385 7 1 0 0.884363 -2.070705 1.064231 8 1 0 -3.499465 -1.848162 -0.803846 9 1 0 -1.382103 -2.605476 0.260025 10 6 0 0.682024 -1.003783 1.013972 11 6 0 0.160319 1.716718 0.729523 12 1 0 -2.357022 2.261109 -0.221993 13 1 0 -3.989266 0.565769 -1.041308 14 1 0 0.761188 1.609152 1.635850 15 8 0 1.293464 1.248457 -0.425388 16 16 0 1.893560 -0.194934 -0.541215 17 8 0 3.205768 -0.636267 -0.139223 18 1 0 0.011178 2.758041 0.436191 19 1 0 1.142744 -0.515889 1.873228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378719 0.000000 3 C 2.436339 1.427144 0.000000 4 C 2.808316 2.445890 1.415294 0.000000 5 C 2.422744 2.808634 2.455368 1.422891 0.000000 6 C 1.418395 2.429752 2.825421 2.432911 1.380237 7 H 4.065477 2.698428 2.171060 3.433125 4.613777 8 H 1.090127 2.148661 3.429726 3.898288 3.399899 9 H 2.148488 1.088458 2.172417 3.427244 3.897078 10 C 3.749270 2.498582 1.443137 2.466242 3.761596 11 C 4.246411 3.750768 2.451028 1.458249 2.516731 12 H 3.416635 3.898208 3.436176 2.172421 1.089642 13 H 2.167629 3.404253 3.912977 3.426479 2.152058 14 H 4.924161 4.208922 2.801964 2.203048 3.423386 15 O 4.709661 4.065127 2.879295 2.459579 3.462741 16 S 4.761610 3.811855 2.828727 3.171462 4.302123 17 O 6.008050 4.902006 3.931197 4.426302 5.664947 18 H 4.856207 4.603432 3.422984 2.190806 2.725322 19 H 4.586067 3.396332 2.180102 2.810717 4.211487 6 7 8 9 10 6 C 0.000000 7 H 4.862525 0.000000 8 H 2.166275 4.770448 0.000000 9 H 3.421481 2.463654 2.487683 0.000000 10 C 4.253640 1.087102 4.637056 2.719279 0.000000 11 C 3.764272 3.870509 5.334192 4.613118 2.784639 12 H 2.148963 5.561076 4.304630 4.986628 4.628492 13 H 1.087769 5.927609 2.474542 4.306688 5.339347 14 H 4.612097 3.726026 6.004856 4.924396 2.687085 15 O 4.465386 3.661034 5.718781 4.741440 2.741934 16 S 4.973185 2.667293 5.646844 4.145198 2.130882 17 O 6.342778 2.982422 6.846208 5.008567 2.798966 18 H 4.083532 4.947088 5.922788 5.544329 3.864607 19 H 4.920912 1.771635 5.521937 3.652896 1.090240 11 12 13 14 15 11 C 0.000000 12 H 2.745679 0.000000 13 H 4.656134 2.491922 0.000000 14 H 1.092722 3.687799 5.551814 0.000000 15 O 1.684370 3.793796 5.362151 2.159194 0.000000 16 S 2.876336 4.919501 5.952848 3.045751 1.567453 17 O 3.945379 6.272661 7.350318 3.764142 2.700182 18 H 1.092081 2.507692 4.795062 1.822538 2.159957 19 H 2.694022 4.934576 6.000170 2.172034 2.901598 16 17 18 19 16 S 0.000000 17 O 1.441619 0.000000 18 H 3.635758 4.696577 0.000000 19 H 2.548778 2.884531 3.750219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131263 0.7096502 0.6008137 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 339.7469279045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 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) = -0.346968069308E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-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=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.43D-06 Max=6.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.53D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.25D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.32D-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 -0.002573219 0.003077899 0.000411273 2 6 0.002532456 0.001630696 0.003761044 3 6 -0.002298402 -0.000419147 -0.008050063 4 6 -0.000297292 -0.004333931 -0.008322274 5 6 0.004496609 -0.000011254 0.004318030 6 6 -0.000468290 -0.003441848 0.001708455 7 1 0.000862801 0.000436965 -0.001499005 8 1 0.000155458 -0.000058120 -0.000013434 9 1 -0.000002274 0.000078086 0.000055387 10 6 0.021092357 0.009128744 -0.022998301 11 6 0.037512617 -0.012142783 -0.032047062 12 1 0.000268216 -0.000072629 0.000134987 13 1 0.000150252 0.000217022 0.000063374 14 1 -0.001534505 0.000719151 0.000776534 15 8 -0.035264811 0.024497237 0.033068804 16 16 -0.025089961 -0.021560171 0.026077059 17 8 0.000037107 0.003954839 0.003515153 18 1 0.001621866 -0.000658650 -0.001802573 19 1 -0.001200988 -0.001042104 0.000842613 ------------------------------------------------------------------- Cartesian Forces: Max 0.037512617 RMS 0.012316418 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 = 0.000007788 at pt 29 Maximum DWI gradient std dev = 0.002780845 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 2.42422 # 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 -2.776635 -1.121873 -0.431145 2 6 0 -1.600991 -1.543670 0.159725 3 6 0 -0.649474 -0.595302 0.629069 4 6 0 -0.937176 0.782241 0.496603 5 6 0 -2.152295 1.196349 -0.107851 6 6 0 -3.058945 0.258054 -0.567472 7 1 0 0.889731 -2.068129 1.055010 8 1 0 -3.498593 -1.848516 -0.803875 9 1 0 -1.382213 -2.605106 0.260399 10 6 0 0.692376 -0.999303 1.002467 11 6 0 0.178583 1.710720 0.713692 12 1 0 -2.355488 2.260736 -0.221136 13 1 0 -3.988375 0.567072 -1.040884 14 1 0 0.752765 1.613348 1.640316 15 8 0 1.280614 1.257593 -0.413188 16 16 0 1.888764 -0.199019 -0.536259 17 8 0 3.205722 -0.634682 -0.137886 18 1 0 0.020389 2.754240 0.425933 19 1 0 1.136153 -0.521783 1.877894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381730 0.000000 3 C 2.434367 1.423050 0.000000 4 C 2.805348 2.442130 1.413486 0.000000 5 C 2.422493 2.807710 2.451843 1.418931 0.000000 6 C 1.415091 2.429126 2.822318 2.430830 1.383352 7 H 4.067714 2.698202 2.172510 3.431328 4.611181 8 H 1.090028 2.149965 3.426566 3.895252 3.401201 9 H 2.150029 1.088414 2.170746 3.424612 3.896112 10 C 3.755569 2.503214 1.450243 2.466826 3.761096 11 C 4.250594 3.750309 2.451648 1.467692 2.524383 12 H 3.415189 3.897156 3.433698 2.170877 1.089514 13 H 2.166248 3.405333 3.910002 3.423446 2.153539 14 H 4.922301 4.207027 2.804823 2.203342 3.416043 15 O 4.703557 4.059428 2.871369 2.443823 3.447006 16 S 4.756959 3.804060 2.820937 3.164745 4.296597 17 O 6.009322 4.900952 3.930943 4.424234 5.662325 18 H 4.856149 4.601279 3.421902 2.193332 2.726262 19 H 4.582759 3.389442 2.180237 2.811963 4.208213 6 7 8 9 10 6 C 0.000000 7 H 4.861648 0.000000 8 H 2.164905 4.770857 0.000000 9 H 3.419720 2.466067 2.486799 0.000000 10 C 4.256531 1.088163 4.642010 2.726388 0.000000 11 C 3.772693 3.860301 5.337865 4.611715 2.773372 12 H 2.150706 5.558693 4.304908 4.985535 4.627583 13 H 1.087865 5.927308 2.476111 4.306754 5.342119 14 H 4.608718 3.730230 6.002718 4.925206 2.690064 15 O 4.455856 3.656340 5.713263 4.739706 2.728311 16 S 4.968875 2.650240 5.640574 4.138020 2.107006 17 O 6.342521 2.973480 6.845785 5.009027 2.783929 18 H 4.086575 4.940318 5.922924 5.542318 3.856558 19 H 4.918009 1.768911 5.516610 3.646738 1.091484 11 12 13 14 15 11 C 0.000000 12 H 2.756436 0.000000 13 H 4.663691 2.491346 0.000000 14 H 1.094439 3.680401 5.546344 0.000000 15 O 1.640016 3.776826 5.350987 2.149898 0.000000 16 S 2.852052 4.915626 5.948303 3.051663 1.583260 17 O 3.922966 6.270361 7.349466 3.772617 2.713399 18 H 1.093968 2.511381 4.796399 1.820092 2.128906 19 H 2.693766 4.933548 5.997138 2.182250 2.904497 16 17 18 19 16 S 0.000000 17 O 1.443219 0.000000 18 H 3.624691 4.684979 0.000000 19 H 2.549262 2.891233 3.753059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1229001 0.7116207 0.6015674 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 340.0060003716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 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) = -0.411373903772E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9988 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=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.62D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.74D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-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 -0.002479518 0.002777723 0.000691538 2 6 0.002316026 0.001321170 0.003638733 3 6 -0.001076730 -0.000997913 -0.008425041 4 6 0.000781585 -0.003478057 -0.008751559 5 6 0.004263242 0.000080271 0.004269368 6 6 -0.000401527 -0.003077167 0.001984504 7 1 0.000956957 0.000437878 -0.001623172 8 1 0.000142060 -0.000058994 0.000007224 9 1 -0.000034632 0.000051966 0.000073243 10 6 0.020472804 0.008971856 -0.023222146 11 6 0.035605785 -0.011952329 -0.031118218 12 1 0.000255713 -0.000058527 0.000158688 13 1 0.000153705 0.000223713 0.000082985 14 1 -0.001433379 0.000710437 0.000500804 15 8 -0.033236531 0.024303960 0.032029642 16 16 -0.026363059 -0.022251367 0.027096041 17 8 -0.000322809 0.004596760 0.003655746 18 1 0.001472968 -0.000596243 -0.001650109 19 1 -0.001072660 -0.001005139 0.000601728 ------------------------------------------------------------------- Cartesian Forces: Max 0.035605785 RMS 0.012110371 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= -0.0010758159 Current lowest Hessian eigenvalue = 0.0002133990 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007747 at pt 29 Maximum DWI gradient std dev = 0.002572321 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 = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 2.69360 # 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 -2.777881 -1.120516 -0.430703 2 6 0 -1.599844 -1.543071 0.161562 3 6 0 -0.649734 -0.595909 0.624596 4 6 0 -0.936512 0.780595 0.491972 5 6 0 -2.150146 1.196411 -0.105671 6 6 0 -3.059129 0.256566 -0.566366 7 1 0 0.895866 -2.065477 1.044686 8 1 0 -3.497794 -1.848873 -0.803738 9 1 0 -1.382532 -2.604887 0.260930 10 6 0 0.702757 -0.994768 0.990420 11 6 0 0.196248 1.704738 0.698014 12 1 0 -2.353978 2.260435 -0.220066 13 1 0 -3.987447 0.568459 -1.040285 14 1 0 0.744702 1.617595 1.643244 15 8 0 1.268320 1.266871 -0.401136 16 16 0 1.883531 -0.203386 -0.530920 17 8 0 3.205511 -0.632756 -0.136438 18 1 0 0.028892 2.750739 0.416321 19 1 0 1.130181 -0.527663 1.881187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384594 0.000000 3 C 2.432669 1.419235 0.000000 4 C 2.802890 2.438976 1.412301 0.000000 5 C 2.422364 2.806957 2.448865 1.415270 0.000000 6 C 1.412042 2.428597 2.819626 2.429030 1.386289 7 H 4.070152 2.698405 2.173703 3.429756 4.608842 8 H 1.089924 2.151170 3.423669 3.892703 3.402530 9 H 2.151444 1.088372 2.169157 3.422543 3.895317 10 C 3.761681 2.507910 1.456759 2.467299 3.760550 11 C 4.254587 3.749932 2.452357 1.476360 2.531773 12 H 3.413926 3.896282 3.431706 2.169363 1.089395 13 H 2.165012 3.406412 3.907418 3.420675 2.154878 14 H 4.920071 4.205007 2.807435 2.202834 3.408262 15 O 4.698109 4.054475 2.863739 2.428042 3.431934 16 S 4.751835 3.795812 2.811889 3.157082 4.290783 17 O 6.010447 4.899889 3.929814 4.421404 5.659493 18 H 4.856135 4.599401 3.421106 2.195267 2.727017 19 H 4.579220 3.382484 2.179856 2.812948 4.204828 6 7 8 9 10 6 C 0.000000 7 H 4.861004 0.000000 8 H 2.163712 4.771566 0.000000 9 H 3.418087 2.469076 2.485842 0.000000 10 C 4.259250 1.089336 4.646841 2.733692 0.000000 11 C 3.780654 3.850217 5.341289 4.610473 2.762134 12 H 2.152360 5.556492 4.305276 4.984619 4.626581 13 H 1.087957 5.927181 2.477743 4.306840 5.344666 14 H 4.604770 3.734453 6.000241 4.925979 2.693024 15 O 4.446890 3.651529 5.708396 4.738761 2.715013 16 S 4.964141 2.631615 5.633890 4.130545 2.082063 17 O 6.342038 2.963478 6.845329 5.009725 2.768508 18 H 4.089309 4.933804 5.923048 5.540668 3.848702 19 H 4.914860 1.766213 5.511132 3.640579 1.092860 11 12 13 14 15 11 C 0.000000 12 H 2.766826 0.000000 13 H 4.670773 2.490735 0.000000 14 H 1.096291 3.672463 5.540329 0.000000 15 O 1.596620 3.760452 5.340353 2.139315 0.000000 16 S 2.828098 4.911571 5.943364 3.056123 1.599057 17 O 3.900750 6.267812 7.348367 3.779805 2.726051 18 H 1.096119 2.514649 4.797399 1.817068 2.099115 19 H 2.693648 4.932354 5.993880 2.192565 2.906618 16 17 18 19 16 S 0.000000 17 O 1.444855 0.000000 18 H 3.614389 4.673809 0.000000 19 H 2.547734 2.896351 3.755874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327973 0.7136835 0.6023338 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 340.2778739181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= 0.000036 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 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) = -0.472588102773E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.90D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-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 -0.002266875 0.002368902 0.001024707 2 6 0.002026712 0.000944027 0.003362854 3 6 0.000241648 -0.001395210 -0.008671986 4 6 0.001864546 -0.002698078 -0.008953416 5 6 0.003910507 0.000147126 0.004041996 6 6 -0.000299755 -0.002555836 0.002256355 7 1 0.001016577 0.000415884 -0.001694847 8 1 0.000117138 -0.000053853 0.000039741 9 1 -0.000067236 0.000023434 0.000099716 10 6 0.019188303 0.008435634 -0.022780396 11 6 0.031577327 -0.010824934 -0.028277901 12 1 0.000233785 -0.000042833 0.000188920 13 1 0.000148026 0.000221866 0.000113094 14 1 -0.001264399 0.000661528 0.000240992 15 8 -0.028998121 0.022801734 0.029031946 16 16 -0.026989635 -0.022282645 0.027340985 17 8 -0.000786909 0.005263491 0.003731055 18 1 0.001241616 -0.000490988 -0.001429597 19 1 -0.000893257 -0.000939249 0.000335782 ------------------------------------------------------------------- Cartesian Forces: Max 0.031577327 RMS 0.011349504 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 = 0.000007647 at pt 29 Maximum DWI gradient std dev = 0.002601104 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 2.96295 # 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 -2.779111 -1.119269 -0.430004 2 6 0 -1.598751 -1.542635 0.163400 3 6 0 -0.649252 -0.596763 0.619518 4 6 0 -0.935173 0.779189 0.486783 5 6 0 -2.147996 1.196509 -0.103433 6 6 0 -3.059266 0.255250 -0.564985 7 1 0 0.902931 -2.062763 1.032937 8 1 0 -3.497118 -1.849211 -0.803313 9 1 0 -1.383099 -2.604842 0.261733 10 6 0 0.713366 -0.990152 0.977492 11 6 0 0.212961 1.699027 0.682793 12 1 0 -2.352481 2.260208 -0.218645 13 1 0 -3.986494 0.569956 -1.039373 14 1 0 0.737029 1.621874 1.644807 15 8 0 1.256965 1.276254 -0.389468 16 16 0 1.877660 -0.208177 -0.525033 17 8 0 3.205059 -0.630326 -0.134806 18 1 0 0.036491 2.747692 0.407387 19 1 0 1.124899 -0.533677 1.883000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387306 0.000000 3 C 2.431216 1.415721 0.000000 4 C 2.800848 2.436346 1.411599 0.000000 5 C 2.422350 2.806382 2.446368 1.411896 0.000000 6 C 1.409259 2.428177 2.817294 2.427447 1.389032 7 H 4.072814 2.699082 2.174706 3.428353 4.606772 8 H 1.089820 2.152282 3.421025 3.890552 3.403875 9 H 2.152737 1.088328 2.167700 3.420957 3.894699 10 C 3.767640 2.512741 1.462746 2.467598 3.759957 11 C 4.258357 3.749726 2.453175 1.484161 2.538660 12 H 3.412851 3.895599 3.430130 2.167905 1.089287 13 H 2.163928 3.407495 3.905168 3.418112 2.156067 14 H 4.917514 4.202922 2.809865 2.201680 3.400095 15 O 4.693622 4.050545 2.856555 2.412542 3.417885 16 S 4.746013 3.786839 2.801121 3.148125 4.284483 17 O 6.011364 4.898757 3.927574 4.417536 5.656280 18 H 4.856154 4.597875 3.420617 2.196688 2.727470 19 H 4.575391 3.375395 2.178986 2.813705 4.201345 6 7 8 9 10 6 C 0.000000 7 H 4.860612 0.000000 8 H 2.162700 4.772614 0.000000 9 H 3.416596 2.472759 2.484829 0.000000 10 C 4.261809 1.090644 4.651604 2.741295 0.000000 11 C 3.787996 3.840538 5.344454 4.609554 2.751170 12 H 2.153916 5.554480 4.305735 4.983892 4.625473 13 H 1.088041 5.927238 2.479432 4.306957 5.346995 14 H 4.600293 3.738778 5.997476 4.926760 2.696025 15 O 4.438818 3.646589 5.704481 4.738872 2.701976 16 S 4.958790 2.610911 5.626604 4.122567 2.055394 17 O 6.341219 2.952167 6.844833 5.010703 2.752311 18 H 4.091636 4.927729 5.923150 5.539501 3.841179 19 H 4.911444 1.763514 5.505447 3.634320 1.094383 11 12 13 14 15 11 C 0.000000 12 H 2.776510 0.000000 13 H 4.677186 2.490089 0.000000 14 H 1.098213 3.664014 5.533807 0.000000 15 O 1.555129 3.745057 5.330581 2.127924 0.000000 16 S 2.804905 4.907229 5.937873 3.059139 1.614674 17 O 3.879047 6.264860 7.346927 3.785578 2.737694 18 H 1.098493 2.517289 4.797922 1.813678 2.071151 19 H 2.693900 4.931012 5.990376 2.203085 2.908162 16 17 18 19 16 S 0.000000 17 O 1.446538 0.000000 18 H 3.605062 4.663132 0.000000 19 H 2.543860 2.899646 3.758916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428852 0.7158766 0.6031247 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 340.5629408891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= 0.000043 -0.000012 -0.000144 Rot= 1.000000 -0.000011 -0.000002 0.000003 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) = -0.527718925555E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-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=1.33D-02 Max=8.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001958493 0.001899498 0.001399244 2 6 0.001711429 0.000537505 0.002953729 3 6 0.001526754 -0.001593211 -0.008820436 4 6 0.002802973 -0.002074664 -0.008916537 5 6 0.003470259 0.000179325 0.003653824 6 6 -0.000175482 -0.001940486 0.002510847 7 1 0.001027708 0.000367003 -0.001701360 8 1 0.000081010 -0.000042471 0.000085972 9 1 -0.000096067 -0.000004664 0.000134119 10 6 0.017329519 0.007519455 -0.021658771 11 6 0.025642000 -0.008718485 -0.023594244 12 1 0.000203462 -0.000027152 0.000225680 13 1 0.000131963 0.000210740 0.000154263 14 1 -0.001053143 0.000582028 0.000041610 15 8 -0.022712823 0.020113041 0.024160271 16 16 -0.026873306 -0.021729701 0.026678222 17 8 -0.001315181 0.005928665 0.003771612 18 1 0.000942307 -0.000348286 -0.001153781 19 1 -0.000684889 -0.000858141 0.000075736 ------------------------------------------------------------------- Cartesian Forces: Max 0.026873306 RMS 0.010102973 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 = 0.000007341 at pt 29 Maximum DWI gradient std dev = 0.002967512 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 3.23221 # 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 -2.780324 -1.118129 -0.428912 2 6 0 -1.597675 -1.542401 0.165243 3 6 0 -0.647842 -0.597846 0.613460 4 6 0 -0.933027 0.777908 0.480782 5 6 0 -2.145791 1.196632 -0.101113 6 6 0 -3.059340 0.254136 -0.563192 7 1 0 0.911101 -2.060067 1.019330 8 1 0 -3.496660 -1.849490 -0.802364 9 1 0 -1.383971 -2.605007 0.262988 10 6 0 0.724420 -0.985470 0.963258 11 6 0 0.228093 1.694031 0.668582 12 1 0 -2.350994 2.260063 -0.216645 13 1 0 -3.985551 0.571589 -1.037913 14 1 0 0.729728 1.626204 1.645283 15 8 0 1.247234 1.285686 -0.378608 16 16 0 1.870873 -0.213614 -0.518396 17 8 0 3.204249 -0.627125 -0.132861 18 1 0 0.042819 2.745357 0.399277 19 1 0 1.120410 -0.540086 1.883155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389851 0.000000 3 C 2.429962 1.412539 0.000000 4 C 2.799108 2.434164 1.411252 0.000000 5 C 2.422437 2.806007 2.444303 1.408804 0.000000 6 C 1.406766 2.427885 2.815263 2.425989 1.391541 7 H 4.075693 2.700259 2.175574 3.427090 4.605005 8 H 1.089721 2.153302 3.418616 3.888688 3.405210 9 H 2.153911 1.088281 2.166429 3.419780 3.894277 10 C 3.773456 2.517762 1.468235 2.467674 3.759331 11 C 4.261844 3.749837 2.454180 1.490890 2.544635 12 H 3.411973 3.895132 3.428913 2.166522 1.089193 13 H 2.163008 3.408591 3.903193 3.415685 2.157078 14 H 4.914684 4.200879 2.812251 2.200096 3.391613 15 O 4.690638 4.048130 2.850123 2.397901 3.405518 16 S 4.739176 3.776753 2.787948 3.137408 4.277442 17 O 6.011975 4.897456 3.923831 4.412225 5.652435 18 H 4.856188 4.596832 3.420510 2.197675 2.727445 19 H 4.571161 3.368062 2.177654 2.814314 4.197807 6 7 8 9 10 6 C 0.000000 7 H 4.860485 0.000000 8 H 2.161872 4.774020 0.000000 9 H 3.415279 2.477170 2.483794 0.000000 10 C 4.264213 1.092132 4.656336 2.749290 0.000000 11 C 3.794441 3.831811 5.347337 4.609229 2.740967 12 H 2.155363 5.552695 4.306279 4.983380 4.624265 13 H 1.088119 5.927484 2.481153 4.307125 5.349107 14 H 4.595320 3.743435 5.994479 4.927637 2.699264 15 O 4.432239 3.641604 5.702054 4.740504 2.689254 16 S 4.952555 2.587499 5.618464 4.113798 2.026182 17 O 6.339901 2.939285 6.844311 5.012033 2.734856 18 H 4.093400 4.922446 5.923214 5.539016 3.834282 19 H 4.907720 1.760779 5.499444 3.627777 1.096077 11 12 13 14 15 11 C 0.000000 12 H 2.784908 0.000000 13 H 4.682606 2.489417 0.000000 14 H 1.100083 3.655051 5.526808 0.000000 15 O 1.517234 3.731339 5.322279 2.116577 0.000000 16 S 2.783299 4.902479 5.931623 3.060825 1.629837 17 O 3.858442 6.261278 7.345016 3.789794 2.747571 18 H 1.100971 2.518971 4.797765 1.810215 2.046059 19 H 2.694940 4.929568 5.986593 2.214053 2.909485 16 17 18 19 16 S 0.000000 17 O 1.448281 0.000000 18 H 3.597140 4.653111 0.000000 19 H 2.537169 2.900738 3.762610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531678 0.7182469 0.6039499 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 340.8586144393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= 0.000047 -0.000007 -0.000164 Rot= 1.000000 -0.000021 -0.000011 0.000002 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) = -0.574478754159E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.09D-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 -0.001580353 0.001412589 0.001800837 2 6 0.001414789 0.000138635 0.002422091 3 6 0.002653793 -0.001603336 -0.008870822 4 6 0.003472781 -0.001625843 -0.008608572 5 6 0.002959935 0.000171361 0.003117345 6 6 -0.000048377 -0.001297425 0.002727758 7 1 0.000974153 0.000285876 -0.001627813 8 1 0.000033840 -0.000025457 0.000148626 9 1 -0.000116672 -0.000029549 0.000173771 10 6 0.014921736 0.006196126 -0.019768276 11 6 0.018338948 -0.005784179 -0.017474881 12 1 0.000165142 -0.000012842 0.000267113 13 1 0.000103469 0.000188993 0.000206706 14 1 -0.000826272 0.000484176 -0.000069414 15 8 -0.014887515 0.016508930 0.017848909 16 16 -0.025856755 -0.020606284 0.024888329 17 8 -0.001854114 0.006556003 0.003809585 18 1 0.000602485 -0.000183283 -0.000842740 19 1 -0.000471013 -0.000774491 -0.000148553 ------------------------------------------------------------------- Cartesian Forces: Max 0.025856755 RMS 0.008522912 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 = 0.000006454 at pt 29 Maximum DWI gradient std dev = 0.003698090 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 3.50126 # 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 -2.781503 -1.117113 -0.427196 2 6 0 -1.596560 -1.542433 0.167042 3 6 0 -0.645224 -0.599145 0.605887 4 6 0 -0.929908 0.776635 0.473664 5 6 0 -2.143496 1.196763 -0.098729 6 6 0 -3.059334 0.253274 -0.560786 7 1 0 0.920371 -2.057661 1.003506 8 1 0 -3.496621 -1.849644 -0.800435 9 1 0 -1.385208 -2.605441 0.264963 10 6 0 0.735972 -0.980927 0.947416 11 6 0 0.240580 1.690482 0.656323 12 1 0 -2.349563 2.260012 -0.213717 13 1 0 -3.984737 0.573351 -1.035490 14 1 0 0.722778 1.630620 1.645077 15 8 0 1.240294 1.295019 -0.369265 16 16 0 1.862866 -0.219966 -0.510875 17 8 0 3.202908 -0.622736 -0.130388 18 1 0 0.047267 2.744133 0.392332 19 1 0 1.116878 -0.547288 1.881420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392159 0.000000 3 C 2.428835 1.409759 0.000000 4 C 2.797541 2.432390 1.411134 0.000000 5 C 2.422595 2.805881 2.442660 1.406036 0.000000 6 C 1.404634 2.427757 2.813480 2.424551 1.393710 7 H 4.078654 2.701866 2.176341 3.426004 4.603638 8 H 1.089634 2.154210 3.416425 3.886990 3.406455 9 H 2.154958 1.088229 2.165417 3.418960 3.894101 10 C 3.778986 2.522891 1.473126 2.467513 3.758735 11 C 4.264925 3.750496 2.455520 1.496169 2.549054 12 H 3.411322 3.894942 3.428016 2.165252 1.089120 13 H 2.162282 3.409694 3.901437 3.413335 2.157854 14 H 4.911654 4.199069 2.814817 2.198379 3.382990 15 O 4.690052 4.048024 2.844987 2.385168 3.396009 16 S 4.730966 3.765119 2.771543 3.124438 4.269417 17 O 6.012128 4.895836 3.918007 4.404916 5.647620 18 H 4.856212 4.596474 3.420915 2.198303 2.726708 19 H 4.566376 3.360380 2.175931 2.814939 4.194370 6 7 8 9 10 6 C 0.000000 7 H 4.860606 0.000000 8 H 2.161230 4.775699 0.000000 9 H 3.414207 2.482177 2.482815 0.000000 10 C 4.266412 1.093849 4.660955 2.757570 0.000000 11 C 3.799520 3.825079 5.349888 4.609913 2.732503 12 H 2.156670 5.551252 4.306884 4.983146 4.623033 13 H 1.088193 5.927885 2.482824 4.307371 5.350962 14 H 4.589912 3.748876 5.991335 4.928745 2.703161 15 O 4.428173 3.636938 5.702032 4.744374 2.677297 16 S 4.945149 2.561010 5.609260 4.103949 1.993882 17 O 6.337848 2.924842 6.843826 5.013804 2.715831 18 H 4.094360 4.918646 5.923228 5.539508 3.828643 19 H 4.903674 1.758004 5.492982 3.620685 1.097951 11 12 13 14 15 11 C 0.000000 12 H 2.791088 0.000000 13 H 4.686525 2.488761 0.000000 14 H 1.101696 3.645618 5.519417 0.000000 15 O 1.485817 3.720548 5.316541 2.106662 0.000000 16 S 2.764774 4.897259 5.924444 3.061470 1.644028 17 O 3.839958 6.256765 7.342484 3.792220 2.754397 18 H 1.103287 2.519218 4.796668 1.807097 2.025655 19 H 2.697475 4.928158 5.982531 2.225860 2.911170 16 17 18 19 16 S 0.000000 17 O 1.450071 0.000000 18 H 3.591389 4.644041 0.000000 19 H 2.527195 2.899067 3.767613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1634336 0.7208298 0.6048076 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 341.1548059461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000036 -0.000023 -0.000001 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) = -0.611855228991E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.56D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.10D-09 Max=6.89D-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 -0.001176746 0.000954320 0.002199533 2 6 0.001182331 -0.000208919 0.001778679 3 6 0.003460889 -0.001457182 -0.008774004 4 6 0.003783883 -0.001311108 -0.007995634 5 6 0.002402855 0.000126942 0.002458428 6 6 0.000047505 -0.000713021 0.002876290 7 1 0.000839353 0.000167835 -0.001458677 8 1 -0.000023164 -0.000005409 0.000229420 9 1 -0.000123674 -0.000047995 0.000211031 10 6 0.011972726 0.004434009 -0.016974923 11 6 0.010888475 -0.002551947 -0.011011682 12 1 0.000119794 -0.000001566 0.000306511 13 1 0.000060434 0.000155289 0.000268756 14 1 -0.000612591 0.000384683 -0.000091527 15 8 -0.006750873 0.012560020 0.011238364 16 16 -0.023742107 -0.018845867 0.021703411 17 8 -0.002322698 0.007087247 0.003874520 18 1 0.000275548 -0.000027273 -0.000536837 19 1 -0.000281942 -0.000700054 -0.000301656 ------------------------------------------------------------------- Cartesian Forces: Max 0.023742107 RMS 0.006877103 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 = 0.000004912 at pt 33 Maximum DWI gradient std dev = 0.004425327 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26860 NET REACTION COORDINATE UP TO THIS POINT = 3.76986 # 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 -2.782611 -1.116265 -0.424558 2 6 0 -1.595327 -1.542813 0.168609 3 6 0 -0.641196 -0.600607 0.596315 4 6 0 -0.925721 0.775307 0.465277 5 6 0 -2.141143 1.196874 -0.096408 6 6 0 -3.059263 0.252723 -0.557555 7 1 0 0.930019 -2.056244 0.985869 8 1 0 -3.497365 -1.849587 -0.796762 9 1 0 -1.386786 -2.606194 0.267914 10 6 0 0.747442 -0.977209 0.930468 11 6 0 0.249240 1.689216 0.647061 12 1 0 -2.348331 2.260065 -0.209496 13 1 0 -3.984339 0.575116 -1.031491 14 1 0 0.716209 1.635149 1.644679 15 8 0 1.237568 1.303967 -0.362191 16 16 0 1.853603 -0.227326 -0.502758 17 8 0 3.200854 -0.616670 -0.127108 18 1 0 0.049206 2.744426 0.386967 19 1 0 1.114399 -0.555755 1.877847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394070 0.000000 3 C 2.427703 1.407498 0.000000 4 C 2.796049 2.431063 1.411123 0.000000 5 C 2.422762 2.806071 2.441443 1.403730 0.000000 6 C 1.402980 2.427832 2.811874 2.423072 1.395358 7 H 4.081235 2.703497 2.177004 3.425269 4.602840 8 H 1.089573 2.154947 3.414427 3.885378 3.407456 9 H 2.155860 1.088177 2.164747 3.418491 3.894241 10 C 3.783742 2.527629 1.477093 2.467224 3.758329 11 C 4.267460 3.751981 2.457385 1.499603 2.551289 12 H 3.410932 3.895107 3.427403 2.164173 1.089078 13 H 2.161779 3.410754 3.899832 3.411090 2.158318 14 H 4.908540 4.197789 2.817840 2.196873 3.374600 15 O 4.692894 4.051074 2.841811 2.375711 3.390840 16 S 4.721315 3.751848 2.751604 3.109182 4.260453 17 O 6.011649 4.893725 3.909597 4.395127 5.641526 18 H 4.856202 4.597020 3.421949 2.198646 2.725105 19 H 4.560913 3.352372 2.174040 2.815879 4.191413 6 7 8 9 10 6 C 0.000000 7 H 4.860849 0.000000 8 H 2.160754 4.777259 0.000000 9 H 3.413500 2.487064 2.482042 0.000000 10 C 4.268249 1.095774 4.665056 2.765411 0.000000 11 C 3.802736 3.821875 5.352083 4.612036 2.727334 12 H 2.157774 5.550405 4.307481 4.983268 4.622042 13 H 1.088265 5.928298 2.484236 4.307722 5.352453 14 H 4.584225 3.755813 5.988173 4.930219 2.708411 15 O 4.427870 3.633576 5.705553 4.751171 2.667387 16 S 4.936568 2.532580 5.599199 4.093051 1.959606 17 O 6.334839 2.909946 6.843584 5.016042 2.695864 18 H 4.094299 4.917413 5.923203 5.541244 3.825375 19 H 4.899416 1.755303 5.485973 3.612771 1.099913 11 12 13 14 15 11 C 0.000000 12 H 2.794089 0.000000 13 H 4.688491 2.488223 0.000000 14 H 1.102826 3.635917 5.511870 0.000000 15 O 1.464172 3.714312 5.314838 2.099768 0.000000 16 S 2.751218 4.891766 5.916507 3.061693 1.656538 17 O 3.824719 6.251068 7.339296 3.792543 2.756557 18 H 1.105048 2.517650 4.794520 1.804779 2.012055 19 H 2.702449 4.927103 5.978316 2.238969 2.914019 16 17 18 19 16 S 0.000000 17 O 1.451821 0.000000 18 H 3.588700 4.636176 0.000000 19 H 2.514273 2.894279 3.774726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1730246 0.7235858 0.6056622 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 341.4292482782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= 0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000054 -0.000039 -0.000003 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) = -0.640686754405E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-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=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-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 -0.000834373 0.000575188 0.002530228 2 6 0.001042702 -0.000454373 0.001062922 3 6 0.003743998 -0.001212311 -0.008411185 4 6 0.003723659 -0.001046112 -0.007118089 5 6 0.001864738 0.000066460 0.001754753 6 6 0.000065039 -0.000294736 0.002926087 7 1 0.000623189 0.000020649 -0.001195929 8 1 -0.000084545 0.000011847 0.000322165 9 1 -0.000112359 -0.000056558 0.000229485 10 6 0.008634575 0.002313315 -0.013307010 11 6 0.005162065 0.000035341 -0.005952287 12 1 0.000072607 0.000004273 0.000328560 13 1 0.000004784 0.000111725 0.000333600 14 1 -0.000441539 0.000303881 -0.000063220 15 8 -0.000261795 0.009124115 0.006144721 16 16 -0.020476928 -0.016381234 0.017094514 17 8 -0.002610262 0.007442367 0.003970686 18 1 0.000039975 0.000078496 -0.000303434 19 1 -0.000155530 -0.000642334 -0.000346567 ------------------------------------------------------------------- Cartesian Forces: Max 0.020476928 RMS 0.005425881 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 = 0.000002986 at pt 33 Maximum DWI gradient std dev = 0.004145727 at pt 35 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 = 0.26820 NET REACTION COORDINATE UP TO THIS POINT = 4.03807 # 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 -2.783672 -1.115638 -0.420768 2 6 0 -1.593894 -1.543576 0.169600 3 6 0 -0.636002 -0.602131 0.584734 4 6 0 -0.920587 0.773978 0.455767 5 6 0 -2.138797 1.196941 -0.094376 6 6 0 -3.059227 0.252448 -0.553367 7 1 0 0.938334 -2.056894 0.968056 8 1 0 -3.499348 -1.849294 -0.790455 9 1 0 -1.388486 -2.607248 0.271736 10 6 0 0.757477 -0.975505 0.914150 11 6 0 0.254180 1.690374 0.640693 12 1 0 -2.347487 2.260193 -0.203949 13 1 0 -3.984809 0.576634 -1.025253 14 1 0 0.709969 1.639890 1.644357 15 8 0 1.239557 1.312385 -0.357188 16 16 0 1.843597 -0.235365 -0.494984 17 8 0 3.198033 -0.608553 -0.122758 18 1 0 0.048841 2.746195 0.382933 19 1 0 1.112553 -0.565929 1.873313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395434 0.000000 3 C 2.426357 1.405778 0.000000 4 C 2.794646 2.430286 1.411134 0.000000 5 C 2.422894 2.806606 2.440542 1.401995 0.000000 6 C 1.401846 2.428082 2.810266 2.421596 1.396399 7 H 4.082661 2.704294 2.177569 3.425181 4.602710 8 H 1.089546 2.155440 3.412522 3.883894 3.408104 9 H 2.156619 1.088128 2.164415 3.418404 3.894722 10 C 3.787002 2.531009 1.479766 2.467125 3.758331 11 C 4.269537 3.754430 2.459906 1.501352 2.551498 12 H 3.410792 3.895652 3.426966 2.163354 1.089065 13 H 2.161462 3.411663 3.898211 3.409079 2.158488 14 H 4.905425 4.197279 2.821542 2.195737 3.366729 15 O 4.699543 4.057396 2.840829 2.370021 3.390527 16 S 4.710840 3.737571 2.729235 3.092477 4.251053 17 O 6.010552 4.891043 3.898771 4.382820 5.634037 18 H 4.856215 4.598503 3.423598 2.198803 2.722825 19 H 4.554729 3.344142 2.172370 2.817525 4.189367 6 7 8 9 10 6 C 0.000000 7 H 4.860893 0.000000 8 H 2.160378 4.777916 0.000000 9 H 3.413214 2.490350 2.481629 0.000000 10 C 4.269509 1.097732 4.667949 2.771361 0.000000 11 C 3.804218 3.823252 5.354102 4.615630 2.726720 12 H 2.158636 5.550446 4.307976 4.983768 4.621763 13 H 1.088336 5.928413 2.485142 4.308153 5.353476 14 H 4.578408 3.765069 5.985069 4.932117 2.715834 15 O 4.431873 3.633049 5.713243 4.760848 2.661417 16 S 4.927378 2.505585 5.589198 4.081673 1.926947 17 O 6.330880 2.897206 6.843987 5.018622 2.676965 18 H 4.093351 4.919678 5.923260 5.544153 3.825626 19 H 4.895127 1.752946 5.478350 3.603780 1.101737 11 12 13 14 15 11 C 0.000000 12 H 2.794062 0.000000 13 H 4.688797 2.487918 0.000000 14 H 1.103464 3.626161 5.504386 0.000000 15 O 1.452450 3.713315 5.318048 2.096165 0.000000 16 S 2.743079 4.886481 5.908540 3.062430 1.667147 17 O 3.812374 6.244124 7.335692 3.790601 2.753286 18 H 1.106057 2.514561 4.791692 1.803383 2.005342 19 H 2.710547 4.926851 5.974131 2.253916 2.918789 16 17 18 19 16 S 0.000000 17 O 1.453382 0.000000 18 H 3.589093 4.628981 0.000000 19 H 2.500506 2.887099 3.784559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810876 0.7263783 0.6064478 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 341.6587962728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000043 -0.000033 -0.000058 Rot= 1.000000 -0.000065 -0.000056 -0.000002 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) = -0.662902579804E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000660091 0.000298525 0.002708840 2 6 0.000951855 -0.000573863 0.000356849 3 6 0.003411979 -0.000951745 -0.007642291 4 6 0.003396793 -0.000773001 -0.006143006 5 6 0.001437891 0.000017558 0.001119162 6 6 -0.000022529 -0.000095248 0.002884882 7 1 0.000366571 -0.000122104 -0.000884763 8 1 -0.000140010 0.000020719 0.000406039 9 1 -0.000084351 -0.000054713 0.000209649 10 6 0.005343469 0.000173428 -0.009261176 11 6 0.002183748 0.001317942 -0.003271707 12 1 0.000034878 0.000003156 0.000314869 13 1 -0.000052933 0.000067834 0.000390090 14 1 -0.000327580 0.000251193 -0.000039494 15 8 0.003408795 0.006687065 0.003565104 16 16 -0.016437445 -0.013354907 0.011723769 17 8 -0.002639544 0.007567129 0.004040622 18 1 -0.000059796 0.000118160 -0.000191897 19 1 -0.000111701 -0.000597127 -0.000285541 ------------------------------------------------------------------- Cartesian Forces: Max 0.016437445 RMS 0.004211438 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 = 0.000001734 at pt 33 Maximum DWI gradient std dev = 0.003461939 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 4.30638 # 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 -2.784926 -1.115258 -0.415745 2 6 0 -1.592267 -1.544691 0.169650 3 6 0 -0.630365 -0.603660 0.571683 4 6 0 -0.914709 0.772763 0.445286 5 6 0 -2.136435 1.196958 -0.092825 6 6 0 -3.059435 0.252300 -0.548101 7 1 0 0.943538 -2.060489 0.951902 8 1 0 -3.503012 -1.848848 -0.780873 9 1 0 -1.389972 -2.608530 0.275709 10 6 0 0.764750 -0.976888 0.900375 11 6 0 0.257074 1.693120 0.635719 12 1 0 -2.347034 2.260319 -0.197604 13 1 0 -3.986601 0.577743 -1.016166 14 1 0 0.703793 1.645047 1.643974 15 8 0 1.245560 1.320399 -0.352962 16 16 0 1.833595 -0.243522 -0.488643 17 8 0 3.194561 -0.598096 -0.117133 18 1 0 0.047436 2.748846 0.378934 19 1 0 1.110311 -0.578160 1.869212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.424640 1.404430 0.000000 4 C 2.793511 2.430154 1.411158 0.000000 5 C 2.423047 2.807428 2.439681 1.400757 0.000000 6 C 1.401103 2.428359 2.808374 2.420237 1.396991 7 H 4.082323 2.703381 2.178093 3.425938 4.603113 8 H 1.089551 2.155679 3.410572 3.882733 3.408500 9 H 2.157283 1.088083 2.164280 3.418739 3.895480 10 C 3.788339 2.532170 1.481109 2.467583 3.758846 11 C 4.271572 3.757752 2.463097 1.502131 2.550655 12 H 3.410844 3.896493 3.426534 2.162796 1.089068 13 H 2.161199 3.412290 3.896318 3.407403 2.158495 14 H 4.902334 4.197612 2.826034 2.194831 3.359188 15 O 4.709690 4.066341 2.841842 2.367249 3.394230 16 S 4.700636 3.723294 2.706491 3.075424 4.241791 17 O 6.009234 4.887945 3.886459 4.368257 5.625152 18 H 4.856447 4.600748 3.425764 2.198870 2.720331 19 H 4.547788 3.335659 2.171218 2.820153 4.188316 6 7 8 9 10 6 C 0.000000 7 H 4.860328 0.000000 8 H 2.160038 4.776935 0.000000 9 H 3.413227 2.490553 2.481617 0.000000 10 C 4.270056 1.099460 4.669122 2.774039 0.000000 11 C 3.804816 3.828940 5.356353 4.620234 2.730699 12 H 2.159283 5.551451 4.308334 4.984545 4.622582 13 H 1.088409 5.927885 2.485471 4.308568 5.354002 14 H 4.572397 3.777226 5.982005 4.934462 2.726022 15 O 4.439808 3.636522 5.725047 4.772603 2.660744 16 S 4.918447 2.483694 5.580488 4.070489 1.899902 17 O 6.326245 2.889382 6.845613 5.021366 2.661351 18 H 4.092038 4.925544 5.923649 5.547817 3.829821 19 H 4.890792 1.751163 5.469950 3.593477 1.103196 11 12 13 14 15 11 C 0.000000 12 H 2.792405 0.000000 13 H 4.688450 2.487827 0.000000 14 H 1.103833 3.616285 5.496842 0.000000 15 O 1.446897 3.716762 5.326057 2.094435 0.000000 16 S 2.738647 4.881761 5.901477 3.064506 1.676319 17 O 3.800695 6.235888 7.332117 3.786438 2.744968 18 H 1.106546 2.510885 4.788887 1.802637 2.002906 19 H 2.721806 4.927670 5.969927 2.271263 2.925897 16 17 18 19 16 S 0.000000 17 O 1.454638 0.000000 18 H 3.591284 4.620877 0.000000 19 H 2.488895 2.879246 3.797314 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872773 0.7290479 0.6070992 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 341.8356053656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000126 -0.000079 0.000036 Rot= 1.000000 -0.000063 -0.000070 0.000002 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) = -0.680164101508E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-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=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.02D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.86D-09 Max=6.42D-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 -0.000698601 0.000105531 0.002693486 2 6 0.000798032 -0.000593702 -0.000248283 3 6 0.002636513 -0.000750229 -0.006447560 4 6 0.002941931 -0.000525422 -0.005225165 5 6 0.001149545 -0.000015265 0.000600337 6 6 -0.000197620 -0.000047990 0.002799383 7 1 0.000136788 -0.000218589 -0.000596723 8 1 -0.000180867 0.000022865 0.000454571 9 1 -0.000050421 -0.000047413 0.000146387 10 6 0.002635467 -0.001488580 -0.005674812 11 6 0.001178809 0.001515343 -0.002288946 12 1 0.000017073 -0.000002631 0.000259199 13 1 -0.000099825 0.000036020 0.000429792 14 1 -0.000257941 0.000214442 -0.000038364 15 8 0.004906566 0.004962327 0.002730780 16 16 -0.012309450 -0.010185647 0.006777689 17 8 -0.002424838 0.007458213 0.003987563 18 1 -0.000057764 0.000108848 -0.000178479 19 1 -0.000123399 -0.000548121 -0.000180854 ------------------------------------------------------------------- Cartesian Forces: Max 0.012309450 RMS 0.003217834 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 = 0.000001001 at pt 33 Maximum DWI gradient std dev = 0.003495320 at pt 36 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 = 0.26836 NET REACTION COORDINATE UP TO THIS POINT = 4.57474 # 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 -2.786820 -1.115137 -0.409631 2 6 0 -1.590711 -1.546083 0.168511 3 6 0 -0.625220 -0.605239 0.558275 4 6 0 -0.908377 0.771697 0.434043 5 6 0 -2.133993 1.196910 -0.091946 6 6 0 -3.060178 0.252156 -0.541650 7 1 0 0.944814 -2.067027 0.938458 8 1 0 -3.508652 -1.848338 -0.768151 9 1 0 -1.391012 -2.609972 0.278554 10 6 0 0.768649 -0.981560 0.890113 11 6 0 0.259513 1.696320 0.630772 12 1 0 -2.346655 2.260359 -0.191605 13 1 0 -3.990025 0.578538 -1.003887 14 1 0 0.697496 1.650574 1.643275 15 8 0 1.254681 1.327861 -0.348407 16 16 0 1.824351 -0.251195 -0.484385 17 8 0 3.190743 -0.585250 -0.110253 18 1 0 0.046401 2.751554 0.373569 19 1 0 1.106869 -0.592199 1.866419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396653 0.000000 3 C 2.422675 1.403309 0.000000 4 C 2.792933 2.430677 1.411227 0.000000 5 C 2.423359 2.808382 2.438632 1.399860 0.000000 6 C 1.400587 2.428442 2.806062 2.419122 1.397359 7 H 4.080261 2.700571 2.178617 3.427405 4.603702 8 H 1.089569 2.155735 3.408648 3.882175 3.408882 9 H 2.157872 1.088048 2.164172 3.419474 3.896364 10 C 3.787946 2.531002 1.481420 2.468668 3.759721 11 C 4.273976 3.761675 2.466816 1.502530 2.549628 12 H 3.411048 3.897453 3.425975 2.162451 1.089073 13 H 2.160874 3.412513 3.894046 3.406099 2.158443 14 H 4.899392 4.198742 2.831165 2.193968 3.351736 15 O 4.722893 4.077134 2.844815 2.366510 3.400888 16 S 4.692002 3.710210 2.685681 3.059022 4.233144 17 O 6.008466 4.884999 3.874132 4.352051 5.615091 18 H 4.857143 4.603463 3.428301 2.198884 2.718040 19 H 4.540339 3.327119 2.170609 2.823673 4.187994 6 7 8 9 10 6 C 0.000000 7 H 4.858940 0.000000 8 H 2.159747 4.774275 0.000000 9 H 3.413302 2.487236 2.481951 0.000000 10 C 4.269885 1.100732 4.668666 2.773061 0.000000 11 C 3.805330 3.837590 5.359165 4.625197 2.738160 12 H 2.159751 5.553114 4.308599 4.985422 4.624421 13 H 1.088486 5.926580 2.485360 4.308842 5.354075 14 H 4.566135 3.791898 5.979050 4.937265 2.738694 15 O 4.451123 3.643804 5.740537 4.785322 2.665255 16 S 4.910730 2.468869 5.574254 4.060106 1.880740 17 O 6.321501 2.887846 6.849096 5.024256 2.650346 18 H 4.090898 4.934062 5.924604 5.551680 3.837265 19 H 4.886309 1.749998 5.460941 3.582197 1.104160 11 12 13 14 15 11 C 0.000000 12 H 2.790440 0.000000 13 H 4.688296 2.487768 0.000000 14 H 1.104121 3.606311 5.489042 0.000000 15 O 1.443923 3.723407 5.338360 2.093178 0.000000 16 S 2.735892 4.877592 5.896211 3.068137 1.684170 17 O 3.787716 6.226306 7.329148 3.780218 2.732224 18 H 1.106837 2.507471 4.786661 1.802286 2.002022 19 H 2.735353 4.929440 5.965535 2.290723 2.934950 16 17 18 19 16 S 0.000000 17 O 1.455540 0.000000 18 H 3.593562 4.610340 0.000000 19 H 2.481400 2.872248 3.812333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1919223 0.7313925 0.6075450 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 341.9607076252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000213 -0.000132 0.000110 Rot= 1.000000 -0.000050 -0.000080 0.000010 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) = -0.693795580744E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=1.28D-02 Max=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000894745 -0.000015754 0.002515680 2 6 0.000517740 -0.000557749 -0.000669967 3 6 0.001748339 -0.000641304 -0.005044444 4 6 0.002446996 -0.000375814 -0.004404825 5 6 0.000956495 -0.000049233 0.000185320 6 6 -0.000422054 -0.000041669 0.002699074 7 1 -0.000014392 -0.000249872 -0.000388258 8 1 -0.000203493 0.000024821 0.000454524 9 1 -0.000025738 -0.000041770 0.000059017 10 6 0.000863522 -0.002327031 -0.003230701 11 6 0.000965518 0.001190610 -0.001980321 12 1 0.000020803 -0.000008010 0.000173936 13 1 -0.000129423 0.000022290 0.000449224 14 1 -0.000212000 0.000177651 -0.000048304 15 8 0.005300110 0.003572418 0.002502173 16 16 -0.008725424 -0.007400623 0.003264184 17 8 -0.002034793 0.007126722 0.003762009 18 1 -0.000017360 0.000074883 -0.000199935 19 1 -0.000140101 -0.000480565 -0.000098386 ------------------------------------------------------------------- Cartesian Forces: Max 0.008725424 RMS 0.002487678 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 = 0.000000439 at pt 33 Maximum DWI gradient std dev = 0.003273600 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26839 NET REACTION COORDINATE UP TO THIS POINT = 4.84313 # 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 -2.789798 -1.115219 -0.402771 2 6 0 -1.589713 -1.547652 0.166243 3 6 0 -0.621274 -0.606989 0.545717 4 6 0 -0.902011 0.770650 0.422472 5 6 0 -2.131476 1.196753 -0.091913 6 6 0 -3.061754 0.252029 -0.534051 7 1 0 0.942827 -2.075437 0.927499 8 1 0 -3.516235 -1.847735 -0.753345 9 1 0 -1.391750 -2.611548 0.279123 10 6 0 0.769646 -0.988534 0.882807 11 6 0 0.262186 1.699071 0.625313 12 1 0 -2.345798 2.260264 -0.187316 13 1 0 -3.995139 0.579353 -0.988620 14 1 0 0.691117 1.656031 1.642114 15 8 0 1.266071 1.334300 -0.343221 16 16 0 1.816443 -0.257967 -0.482060 17 8 0 3.187050 -0.570430 -0.102448 18 1 0 0.046492 2.753605 0.366306 19 1 0 1.102322 -0.606995 1.864694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396775 0.000000 3 C 2.420831 1.402398 0.000000 4 C 2.793075 2.431688 1.411344 0.000000 5 C 2.423889 2.809254 2.437369 1.399193 0.000000 6 C 1.400201 2.428203 2.803526 2.418345 1.397643 7 H 4.077269 2.696632 2.179107 3.429094 4.604103 8 H 1.089584 2.155732 3.407024 3.882351 3.409393 9 H 2.158360 1.088029 2.164015 3.420475 3.897181 10 C 3.786608 2.528369 1.481169 2.470035 3.760594 11 C 4.276891 3.765831 2.470780 1.502819 2.548795 12 H 3.411370 3.898319 3.425268 2.162248 1.089078 13 H 2.160472 3.412321 3.891602 3.405175 2.158357 14 H 4.896749 4.200472 2.836497 2.193054 3.344371 15 O 4.738540 4.089095 2.849717 2.367397 3.409604 16 S 4.686003 3.699389 2.668446 3.044047 4.225458 17 O 6.009135 4.883095 3.863261 4.335257 5.604442 18 H 4.858377 4.606300 3.430990 2.198846 2.716118 19 H 4.533022 3.319130 2.170365 2.827589 4.187991 6 7 8 9 10 6 C 0.000000 7 H 4.856943 0.000000 8 H 2.159549 4.770777 0.000000 9 H 3.413245 2.481543 2.482506 0.000000 10 C 4.269205 1.101520 4.667332 2.769520 0.000000 11 C 3.806131 3.847272 5.362555 4.629988 2.747188 12 H 2.160052 5.554833 4.308824 4.986214 4.626645 13 H 1.088568 5.924772 2.485047 4.308904 5.353847 14 H 4.559710 3.807609 5.976321 4.940477 2.752533 15 O 4.465176 3.653153 5.758819 4.798025 2.673040 16 S 4.905059 2.460337 5.571213 4.051079 1.868790 17 O 6.317458 2.891777 6.854867 5.027640 2.643744 18 H 4.090198 4.943480 5.926126 5.555268 3.846210 19 H 4.881745 1.749312 5.452030 3.571087 1.104694 11 12 13 14 15 11 C 0.000000 12 H 2.788707 0.000000 13 H 4.688642 2.487544 0.000000 14 H 1.104409 3.596494 5.480966 0.000000 15 O 1.441839 3.731931 5.354140 2.091802 0.000000 16 S 2.733494 4.873665 5.893402 3.072762 1.690415 17 O 3.772943 6.215500 7.327424 3.772308 2.715903 18 H 1.107091 2.504583 4.785183 1.802192 2.001307 19 H 2.749516 4.931679 5.960951 2.310827 2.944543 16 17 18 19 16 S 0.000000 17 O 1.456126 0.000000 18 H 3.594721 4.596961 0.000000 19 H 2.477710 2.866544 3.827999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959565 0.7332114 0.6077195 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 342.0417231430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000278 -0.000172 0.000133 Rot= 1.000000 -0.000034 -0.000085 0.000019 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) = -0.704895294469E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-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=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001131899 -0.000059614 0.002263621 2 6 0.000163625 -0.000497998 -0.000873716 3 6 0.001011985 -0.000606878 -0.003776986 4 6 0.001962627 -0.000337735 -0.003675520 5 6 0.000803984 -0.000091096 -0.000132637 6 6 -0.000650447 -0.000009796 0.002575065 7 1 -0.000081787 -0.000232680 -0.000268113 8 1 -0.000210488 0.000029200 0.000417883 9 1 -0.000019419 -0.000039755 -0.000019545 10 6 -0.000028817 -0.002427845 -0.001966731 11 6 0.000905960 0.000747457 -0.001821473 12 1 0.000036733 -0.000009693 0.000083837 13 1 -0.000142853 0.000022926 0.000448156 14 1 -0.000178032 0.000137770 -0.000059225 15 8 0.005151088 0.002435048 0.002323355 16 16 -0.005922101 -0.005296385 0.001345472 17 8 -0.001551168 0.006599447 0.003409011 18 1 0.000018378 0.000036694 -0.000212898 19 1 -0.000137371 -0.000399067 -0.000059556 ------------------------------------------------------------------- Cartesian Forces: Max 0.006599447 RMS 0.001982422 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 = 0.000000157 at pt 33 Maximum DWI gradient std dev = 0.003185106 at pt 36 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 = 0.26870 NET REACTION COORDINATE UP TO THIS POINT = 5.11183 # 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 -2.794115 -1.115348 -0.395417 2 6 0 -1.589697 -1.549307 0.163172 3 6 0 -0.618691 -0.609046 0.534453 4 6 0 -0.895976 0.769405 0.410941 5 6 0 -2.128953 1.196446 -0.092779 6 6 0 -3.064372 0.252046 -0.525440 7 1 0 0.939003 -2.084447 0.917911 8 1 0 -3.525553 -1.846901 -0.737506 9 1 0 -1.392705 -2.613263 0.277176 10 6 0 0.768813 -0.996469 0.877014 11 6 0 0.265122 1.700920 0.619308 12 1 0 -2.344039 2.260052 -0.185544 13 1 0 -4.001823 0.580562 -0.970882 14 1 0 0.684698 1.660958 1.640458 15 8 0 1.278878 1.339441 -0.337561 16 16 0 1.810142 -0.263787 -0.480986 17 8 0 3.183943 -0.554237 -0.094071 18 1 0 0.047671 2.754646 0.357432 19 1 0 1.097205 -0.621527 1.863204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396770 0.000000 3 C 2.419395 1.401711 0.000000 4 C 2.793822 2.432912 1.411478 0.000000 5 C 2.424546 2.809888 2.436004 1.398689 0.000000 6 C 1.399897 2.427700 2.801109 2.417935 1.397890 7 H 4.074328 2.692643 2.179508 3.430545 4.604141 8 H 1.089585 2.155765 3.405879 3.883125 3.410004 9 H 2.158722 1.088028 2.163834 3.421561 3.897796 10 C 3.785191 2.525425 1.480747 2.471247 3.761174 11 C 4.280183 3.769932 2.474726 1.503092 2.548168 12 H 3.411735 3.898955 3.424463 2.162108 1.089093 13 H 2.160053 3.411858 3.889317 3.404612 2.158244 14 H 4.894365 4.202505 2.841653 2.192056 3.337142 15 O 4.755903 4.101746 2.856182 2.369639 3.419602 16 S 4.683125 3.691396 2.655098 3.030857 4.218940 17 O 6.011891 4.883029 3.854616 4.318889 5.593904 18 H 4.859977 4.608982 3.433627 2.198753 2.714474 19 H 4.526323 3.312148 2.170261 2.831347 4.187958 6 7 8 9 10 6 C 0.000000 7 H 4.854840 0.000000 8 H 2.159453 4.767503 0.000000 9 H 3.413013 2.475288 2.483129 0.000000 10 C 4.268370 1.101968 4.665993 2.765139 0.000000 11 C 3.807258 3.856460 5.366302 4.634396 2.756089 12 H 2.160207 5.556136 4.309025 4.986817 4.628586 13 H 1.088649 5.922970 2.484729 4.308789 5.353571 14 H 4.553205 3.822932 5.973776 4.943998 2.766196 15 O 4.481244 3.662614 5.778866 4.810315 2.681760 16 S 4.901933 2.455728 5.571507 4.043894 1.861545 17 O 6.314872 2.899209 6.863113 5.032208 2.640346 18 H 4.089900 4.952316 5.927989 5.558378 3.854980 19 H 4.877240 1.748927 5.443815 3.561201 1.104986 11 12 13 14 15 11 C 0.000000 12 H 2.787139 0.000000 13 H 4.689427 2.487104 0.000000 14 H 1.104712 3.586984 5.472644 0.000000 15 O 1.440127 3.741145 5.372411 2.090211 0.000000 16 S 2.730898 4.869730 5.893374 3.077628 1.695038 17 O 3.756881 6.203803 7.327469 3.763230 2.697142 18 H 1.107340 2.501944 4.784293 1.802252 2.000422 19 H 2.762860 4.933865 5.956270 2.330132 2.953264 16 17 18 19 16 S 0.000000 17 O 1.456500 0.000000 18 H 3.594466 4.581349 0.000000 19 H 2.476183 2.861805 3.842839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2004178 0.7343982 0.6075803 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 342.0900657173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 -0.000088 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) = -0.714155571231E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-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=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-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 -0.001319555 -0.000036756 0.002018631 2 6 -0.000172267 -0.000428497 -0.000898456 3 6 0.000504428 -0.000605218 -0.002840796 4 6 0.001520140 -0.000361962 -0.003046715 5 6 0.000655950 -0.000127007 -0.000346783 6 6 -0.000836872 0.000054694 0.002409435 7 1 -0.000095816 -0.000196219 -0.000207538 8 1 -0.000207895 0.000034763 0.000369231 9 1 -0.000028826 -0.000037730 -0.000068420 10 6 -0.000369682 -0.002153191 -0.001440023 11 6 0.000811918 0.000364059 -0.001662942 12 1 0.000052059 -0.000008879 0.000010933 13 1 -0.000143844 0.000030013 0.000429158 14 1 -0.000152032 0.000099891 -0.000066837 15 8 0.004669951 0.001571245 0.002080992 16 16 -0.003756165 -0.003806866 0.000504487 17 8 -0.001045082 0.005922806 0.003013468 18 1 0.000036322 0.000005217 -0.000207579 19 1 -0.000122733 -0.000320363 -0.000050245 ------------------------------------------------------------------- Cartesian Forces: Max 0.005922806 RMS 0.001612112 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003659408 at pt 36 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 = 0.26896 NET REACTION COORDINATE UP TO THIS POINT = 5.38078 # 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 -2.799852 -1.115329 -0.387596 2 6 0 -1.590895 -1.550982 0.159684 3 6 0 -0.617280 -0.611494 0.524189 4 6 0 -0.890498 0.767800 0.399582 5 6 0 -2.126551 1.196000 -0.094454 6 6 0 -3.068119 0.252356 -0.515983 7 1 0 0.934474 -2.093329 0.908605 8 1 0 -3.536471 -1.845678 -0.721009 9 1 0 -1.394482 -2.615103 0.273281 10 6 0 0.767047 -1.004526 0.871515 11 6 0 0.268090 1.701764 0.612876 12 1 0 -2.341319 2.259781 -0.186303 13 1 0 -4.009889 0.582418 -0.951233 14 1 0 0.678167 1.665095 1.638340 15 8 0 1.292280 1.343290 -0.331682 16 16 0 1.805614 -0.268759 -0.480524 17 8 0 3.181791 -0.537240 -0.085305 18 1 0 0.049512 2.754632 0.347489 19 1 0 1.091821 -0.635369 1.861300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396741 0.000000 3 C 2.418434 1.401224 0.000000 4 C 2.794898 2.434103 1.411604 0.000000 5 C 2.425182 2.810236 2.434677 1.398304 0.000000 6 C 1.399647 2.427086 2.799073 2.417845 1.398107 7 H 4.072077 2.689333 2.179806 3.431572 4.603878 8 H 1.089579 2.155860 3.405203 3.884220 3.410609 9 H 2.158968 1.088041 2.163665 3.422569 3.898161 10 C 3.784231 2.522936 1.480362 2.472107 3.761425 11 C 4.283599 3.773800 2.478489 1.503366 2.547630 12 H 3.412058 3.899328 3.423642 2.161978 1.089124 13 H 2.159681 3.411314 3.887427 3.404360 2.158128 14 H 4.892013 4.204548 2.846467 2.190975 3.330026 15 O 4.774252 4.114724 2.863585 2.372858 3.430215 16 S 4.683549 3.686494 2.645247 3.019612 4.213845 17 O 6.017111 4.885307 3.848369 4.303694 5.584147 18 H 4.861669 4.611347 3.436079 2.198599 2.712913 19 H 4.520289 3.306178 2.170129 2.834624 4.187697 6 7 8 9 10 6 C 0.000000 7 H 4.853086 0.000000 8 H 2.159430 4.765115 0.000000 9 H 3.412670 2.469802 2.483695 0.000000 10 C 4.267716 1.102225 4.665183 2.761168 0.000000 11 C 3.808595 3.864487 5.370128 4.638406 2.764030 12 H 2.160250 5.556907 4.309187 4.987204 4.629970 13 H 1.088721 5.921600 2.484508 4.308587 5.353496 14 H 4.546604 3.837182 5.971200 4.947662 2.778993 15 O 4.498576 3.671062 5.799822 4.822193 2.689944 16 S 4.901642 2.453084 5.575157 4.039080 1.856874 17 O 6.314295 2.908557 6.873949 5.038688 2.639101 18 H 4.089816 4.959914 5.929909 5.560996 3.862737 19 H 4.872847 1.748724 5.436382 3.552866 1.105184 11 12 13 14 15 11 C 0.000000 12 H 2.785513 0.000000 13 H 4.690467 2.486522 0.000000 14 H 1.105027 3.577747 5.464060 0.000000 15 O 1.438631 3.750218 5.392195 2.088464 0.000000 16 S 2.728088 4.865916 5.896283 3.082290 1.698343 17 O 3.740355 6.191791 7.329647 3.753581 2.677191 18 H 1.107582 2.499177 4.783716 1.802386 1.999408 19 H 2.774759 4.935689 5.951537 2.347969 2.960481 16 17 18 19 16 S 0.000000 17 O 1.456758 0.000000 18 H 3.593104 4.564527 0.000000 19 H 2.475488 2.857775 3.856182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2059454 0.7349162 0.6070955 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 342.1133144376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000355 -0.000193 0.000072 Rot= 1.000000 -0.000017 -0.000090 0.000035 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) = -0.721952066599E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-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=1.27D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001426600 0.000022625 0.001817372 2 6 -0.000437157 -0.000354715 -0.000814435 3 6 0.000192249 -0.000603143 -0.002229292 4 6 0.001135451 -0.000396695 -0.002529965 5 6 0.000499097 -0.000143274 -0.000458902 6 6 -0.000953742 0.000132536 0.002200533 7 1 -0.000087191 -0.000159014 -0.000177952 8 1 -0.000199928 0.000040486 0.000325897 9 1 -0.000045579 -0.000033524 -0.000086699 10 6 -0.000446992 -0.001791229 -0.001249392 11 6 0.000664975 0.000087535 -0.001483010 12 1 0.000059063 -0.000007880 -0.000034964 13 1 -0.000135682 0.000037565 0.000396467 14 1 -0.000132353 0.000067666 -0.000070119 15 8 0.003986395 0.000955652 0.001786414 16 16 -0.002034804 -0.002731306 0.000209602 17 8 -0.000569009 0.005149097 0.002640182 18 1 0.000039287 -0.000016322 -0.000189006 19 1 -0.000107480 -0.000256060 -0.000052733 ------------------------------------------------------------------- Cartesian Forces: Max 0.005149097 RMS 0.001320566 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004443025 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 5.64984 # 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 -2.806988 -1.115002 -0.379185 2 6 0 -1.593381 -1.552616 0.156102 3 6 0 -0.616758 -0.614340 0.514374 4 6 0 -0.885715 0.765772 0.388362 5 6 0 -2.124444 1.195476 -0.096748 6 6 0 -3.072973 0.253073 -0.505871 7 1 0 0.929832 -2.101861 0.898761 8 1 0 -3.548950 -1.843948 -0.703680 9 1 0 -1.397542 -2.617009 0.268299 10 6 0 0.764875 -1.012398 0.865558 11 6 0 0.270796 1.701678 0.606162 12 1 0 -2.337904 2.259524 -0.189052 13 1 0 -4.019106 0.585021 -0.930232 14 1 0 0.671399 1.668323 1.635815 15 8 0 1.305503 1.345976 -0.325860 16 16 0 1.803056 -0.272944 -0.480266 17 8 0 3.180872 -0.520006 -0.076165 18 1 0 0.051545 2.753686 0.336998 19 1 0 1.086193 -0.648618 1.858655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.417895 1.400896 0.000000 4 C 2.796020 2.435089 1.411711 0.000000 5 C 2.425685 2.810333 2.433520 1.398008 0.000000 6 C 1.399438 2.426502 2.797552 2.417977 1.398290 7 H 4.070732 2.686971 2.180003 3.432206 4.603484 8 H 1.089572 2.156003 3.404899 3.885359 3.411112 9 H 2.159120 1.088060 2.163529 3.423389 3.898293 10 C 3.783929 2.521216 1.480098 2.472661 3.761503 11 C 4.286881 3.777319 2.481959 1.503621 2.547057 12 H 3.412274 3.899469 3.422900 2.161840 1.089166 13 H 2.159389 3.410830 3.886043 3.404336 2.158031 14 H 4.889407 4.206331 2.850883 2.189827 3.322965 15 O 4.792895 4.127669 2.871223 2.376592 3.440884 16 S 4.687407 3.684875 2.638439 3.010470 4.210534 17 O 6.024974 4.890166 3.844429 4.290238 5.575812 18 H 4.863217 4.613322 3.438269 2.198385 2.711288 19 H 4.514676 3.300911 2.169864 2.837373 4.187179 6 7 8 9 10 6 C 0.000000 7 H 4.851923 0.000000 8 H 2.159440 4.763803 0.000000 9 H 3.412298 2.465670 2.484134 0.000000 10 C 4.267471 1.102380 4.665090 2.758177 0.000000 11 C 3.809970 3.871285 5.373789 4.642043 2.770850 12 H 2.160219 5.557257 4.309287 4.987386 4.630865 13 H 1.088779 5.920857 2.484405 4.308373 5.353792 14 H 4.539832 3.850237 5.968302 4.951231 2.790752 15 O 4.516403 3.678098 5.821003 4.833708 2.696977 16 S 4.904386 2.451361 5.582287 4.037179 1.853606 17 O 6.316081 2.918892 6.887460 5.047569 2.639382 18 H 4.089757 4.966217 5.931679 5.563177 3.869316 19 H 4.868541 1.748645 5.429450 3.545805 1.105360 11 12 13 14 15 11 C 0.000000 12 H 2.783680 0.000000 13 H 4.691556 2.485910 0.000000 14 H 1.105342 3.568692 5.455179 0.000000 15 O 1.437292 3.758684 5.412558 2.086664 0.000000 16 S 2.725302 4.862689 5.902215 3.086578 1.700676 17 O 3.724244 6.180245 7.334181 3.743944 2.657300 18 H 1.107810 2.496075 4.783219 1.802542 1.998360 19 H 2.785229 4.937087 5.946750 2.364303 2.966245 16 17 18 19 16 S 0.000000 17 O 1.456955 0.000000 18 H 3.591128 4.547577 0.000000 19 H 2.474989 2.854426 3.868024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2127676 0.7347567 0.6062371 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 342.1139820578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000394 -0.000191 0.000038 Rot= 1.000000 -0.000014 -0.000093 0.000041 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) = -0.728527462321E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-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=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-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 -0.001456456 0.000088304 0.001660724 2 6 -0.000617858 -0.000280388 -0.000681957 3 6 0.000016107 -0.000584354 -0.001848584 4 6 0.000812631 -0.000414136 -0.002115494 5 6 0.000337476 -0.000139488 -0.000485412 6 6 -0.000999928 0.000202921 0.001964116 7 1 -0.000072770 -0.000127785 -0.000164569 8 1 -0.000187977 0.000045727 0.000292962 9 1 -0.000062055 -0.000027738 -0.000084046 10 6 -0.000419733 -0.001466603 -0.001190788 11 6 0.000491202 -0.000089523 -0.001292735 12 1 0.000056664 -0.000007433 -0.000055534 13 1 -0.000121763 0.000042755 0.000355142 14 1 -0.000116848 0.000041795 -0.000069727 15 8 0.003220194 0.000534190 0.001461389 16 16 -0.000658180 -0.001910963 0.000149659 17 8 -0.000159219 0.004330666 0.002327117 18 1 0.000033818 -0.000028582 -0.000163999 19 1 -0.000095304 -0.000209366 -0.000058264 ------------------------------------------------------------------- Cartesian Forces: Max 0.004330666 RMS 0.001086954 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005389254 at pt 36 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 = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 5.91888 # 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 -2.815419 -1.114277 -0.370051 2 6 0 -1.597113 -1.554145 0.152671 3 6 0 -0.616872 -0.617522 0.504521 4 6 0 -0.881729 0.763352 0.377240 5 6 0 -2.122830 1.194949 -0.099405 6 6 0 -3.078835 0.254246 -0.495308 7 1 0 0.925314 -2.110061 0.887686 8 1 0 -3.562917 -1.841665 -0.685188 9 1 0 -1.402103 -2.618902 0.263017 10 6 0 0.762578 -1.020039 0.858688 11 6 0 0.272988 1.700800 0.599306 12 1 0 -2.334231 2.259342 -0.193012 13 1 0 -4.029208 0.588349 -0.908458 14 1 0 0.664335 1.670573 1.632931 15 8 0 1.317854 1.347650 -0.320416 16 16 0 1.802661 -0.276312 -0.479983 17 8 0 3.181354 -0.503156 -0.066536 18 1 0 0.053396 2.751996 0.326412 19 1 0 1.080273 -0.661649 1.855107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396779 0.000000 3 C 2.417695 1.400691 0.000000 4 C 2.796979 2.435774 1.411794 0.000000 5 C 2.425995 2.810238 2.432629 1.397783 0.000000 6 C 1.399261 2.426037 2.796587 2.418223 1.398430 7 H 4.070205 2.685503 2.180097 3.432558 4.603109 8 H 1.089568 2.156168 3.404866 3.886340 3.411454 9 H 2.159197 1.088077 2.163431 3.423956 3.898237 10 C 3.784276 2.520292 1.479979 2.473059 3.761608 11 C 4.289821 3.780401 2.485045 1.503826 2.546375 12 H 3.412358 3.899426 3.422312 2.161697 1.089213 13 H 2.159190 3.410478 3.885187 3.404449 2.157964 14 H 4.886309 4.207627 2.854852 2.188635 3.315945 15 O 4.811184 4.140200 2.878469 2.380398 3.451155 16 S 4.694777 3.686675 2.634352 3.003611 4.209385 17 O 6.035468 4.897589 3.842617 4.278974 5.569471 18 H 4.864486 4.614891 3.440150 2.198124 2.709552 19 H 4.509170 3.295942 2.169408 2.839748 4.186519 6 7 8 9 10 6 C 0.000000 7 H 4.851374 0.000000 8 H 2.159452 4.763422 0.000000 9 H 3.411959 2.462925 2.484413 0.000000 10 C 4.267735 1.102484 4.665676 2.756271 0.000000 11 C 3.811222 3.877029 5.377095 4.645303 2.776679 12 H 2.160145 5.557357 4.309311 4.987392 4.631483 13 H 1.088819 5.920713 2.484400 4.308189 5.354525 14 H 4.532847 3.862214 5.964826 4.954435 2.801517 15 O 4.533982 3.683661 5.841808 4.844801 2.702696 16 S 4.910267 2.450080 5.593019 4.038600 1.851200 17 O 6.320401 2.929573 6.903588 5.058959 2.640773 18 H 4.089602 4.971404 5.933193 5.564983 3.874855 19 H 4.864308 1.748661 5.422615 3.539461 1.105543 11 12 13 14 15 11 C 0.000000 12 H 2.781605 0.000000 13 H 4.692525 2.485363 0.000000 14 H 1.105643 3.559791 5.446028 0.000000 15 O 1.436088 3.766316 5.432624 2.084929 0.000000 16 S 2.722817 4.860634 5.911169 3.090397 1.702278 17 O 3.709361 6.170013 7.341146 3.734792 2.638668 18 H 1.108018 2.492644 4.782670 1.802695 1.997355 19 H 2.794621 4.938199 5.941935 2.379417 2.970963 16 17 18 19 16 S 0.000000 17 O 1.457118 0.000000 18 H 3.588990 4.531505 0.000000 19 H 2.474464 2.851731 3.878705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2208526 0.7339328 0.6049900 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 342.0922389081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000439 -0.000190 0.000014 Rot= 1.000000 -0.000016 -0.000098 0.000047 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) = -0.734087306429E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.63D-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 -0.001423254 0.000140365 0.001533383 2 6 -0.000720445 -0.000209788 -0.000541192 3 6 -0.000076769 -0.000545762 -0.001603802 4 6 0.000550391 -0.000406586 -0.001779200 5 6 0.000183771 -0.000123714 -0.000450700 6 6 -0.000991085 0.000252140 0.001724706 7 1 -0.000059102 -0.000102975 -0.000160914 8 1 -0.000172268 0.000049802 0.000268058 9 1 -0.000073679 -0.000021563 -0.000071294 10 6 -0.000359240 -0.001207074 -0.001183221 11 6 0.000322553 -0.000190747 -0.001109341 12 1 0.000047641 -0.000007186 -0.000058259 13 1 -0.000105758 0.000044843 0.000310644 14 1 -0.000102994 0.000021796 -0.000066719 15 8 0.002474473 0.000258294 0.001124722 16 16 0.000405271 -0.001261157 0.000170848 17 8 0.000160701 0.003521380 0.002094521 18 1 0.000025279 -0.000033663 -0.000137765 19 1 -0.000085486 -0.000178405 -0.000064476 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521380 RMS 0.000906058 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006404859 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26899 NET REACTION COORDINATE UP TO THIS POINT = 6.18788 # 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 -2.824921 -1.113147 -0.360163 2 6 0 -1.601935 -1.555511 0.149559 3 6 0 -0.617429 -0.620909 0.494365 4 6 0 -0.878608 0.760646 0.366279 5 6 0 -2.121881 1.194481 -0.102134 6 6 0 -3.085537 0.255848 -0.484497 7 1 0 0.921002 -2.117987 0.874781 8 1 0 -3.578113 -1.838877 -0.665409 9 1 0 -1.408099 -2.620694 0.257993 10 6 0 0.760314 -1.027460 0.850617 11 6 0 0.274512 1.699296 0.592439 12 1 0 -2.330761 2.259269 -0.197400 13 1 0 -4.039898 0.592265 -0.886485 14 1 0 0.657091 1.671816 1.629707 15 8 0 1.328773 1.348485 -0.315720 16 16 0 1.804515 -0.278787 -0.479581 17 8 0 3.183239 -0.487357 -0.056218 18 1 0 0.054836 2.749774 0.316122 19 1 0 1.074105 -0.674885 1.850556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396852 0.000000 3 C 2.417754 1.400580 0.000000 4 C 2.797669 2.436135 1.411848 0.000000 5 C 2.426106 2.810009 2.432042 1.397624 0.000000 6 C 1.399117 2.425721 2.796146 2.418507 1.398522 7 H 4.070224 2.684685 2.180075 3.432739 4.602819 8 H 1.089567 2.156327 3.405021 3.887058 3.411619 9 H 2.159213 1.088092 2.163370 3.424258 3.898043 10 C 3.785133 2.520027 1.479991 2.473453 3.761888 11 C 4.292292 3.782984 2.487675 1.503961 2.545579 12 H 3.412313 3.899246 3.421911 2.161563 1.089257 13 H 2.159078 3.410278 3.884821 3.404633 2.157929 14 H 4.882623 4.208287 2.858320 2.187431 3.309050 15 O 4.828538 4.151955 2.884866 2.383948 3.460687 16 S 4.705538 3.691848 2.632760 2.999174 4.210649 17 O 6.048304 4.907259 3.842662 4.270201 5.565518 18 H 4.865442 4.616072 3.441688 2.197832 2.707762 19 H 4.503527 3.290910 2.168745 2.841992 4.185912 6 7 8 9 10 6 C 0.000000 7 H 4.851297 0.000000 8 H 2.159452 4.763624 0.000000 9 H 3.411684 2.461270 2.484526 0.000000 10 C 4.268486 1.102567 4.666762 2.755287 0.000000 11 C 3.812251 3.881922 5.379922 4.648155 2.781701 12 H 2.160048 5.557329 4.309260 4.987257 4.632027 13 H 1.088841 5.920984 2.484467 4.308051 5.355657 14 H 4.525714 3.873263 5.960660 4.957040 2.811357 15 O 4.550657 3.687818 5.861663 4.855306 2.707140 16 S 4.919193 2.448989 5.607235 4.043443 1.849403 17 O 6.327190 2.939971 6.921965 5.072498 2.642845 18 H 4.089328 4.975685 5.934428 5.566461 3.879547 19 H 4.860181 1.748749 5.415541 3.533237 1.105737 11 12 13 14 15 11 C 0.000000 12 H 2.779363 0.000000 13 H 4.693279 2.484932 0.000000 14 H 1.105915 3.551152 5.436760 0.000000 15 O 1.435022 3.773025 5.451630 2.083360 0.000000 16 S 2.720836 4.860232 5.922960 3.093627 1.703290 17 O 3.696336 6.161825 7.350417 3.726365 2.622347 18 H 1.108203 2.489050 4.782045 1.802835 1.996435 19 H 2.803381 4.939281 5.937179 2.393675 2.975170 16 17 18 19 16 S 0.000000 17 O 1.457264 0.000000 18 H 3.587019 4.517141 0.000000 19 H 2.473849 2.849456 3.888662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2299899 0.7324978 0.6033706 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 342.0486036990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000482 -0.000192 -0.000003 Rot= 1.000000 -0.000024 -0.000104 0.000052 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) = -0.738831015676E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.27D-02 Max=9.05D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001343406 0.000170516 0.001418487 2 6 -0.000758286 -0.000147563 -0.000415915 3 6 -0.000123124 -0.000492281 -0.001428808 4 6 0.000346565 -0.000377933 -0.001499605 5 6 0.000051589 -0.000104160 -0.000379094 6 6 -0.000946729 0.000275493 0.001505761 7 1 -0.000048003 -0.000082989 -0.000162714 8 1 -0.000153597 0.000052083 0.000246890 9 1 -0.000078876 -0.000015812 -0.000056343 10 6 -0.000295069 -0.001006502 -0.001193030 11 6 0.000182848 -0.000239694 -0.000946882 12 1 0.000035726 -0.000006721 -0.000051041 13 1 -0.000090752 0.000044171 0.000268070 14 1 -0.000088982 0.000006997 -0.000061954 15 8 0.001823222 0.000089644 0.000795026 16 16 0.001168081 -0.000747881 0.000198760 17 8 0.000378469 0.002775559 0.001947059 18 1 0.000016912 -0.000033847 -0.000113584 19 1 -0.000076587 -0.000159080 -0.000071084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002775559 RMS 0.000774375 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007357830 at pt 36 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 = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 6.45683 # 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 -2.835138 -1.111686 -0.349659 2 6 0 -1.607573 -1.556676 0.146842 3 6 0 -0.618290 -0.624339 0.483881 4 6 0 -0.876354 0.757808 0.355645 5 6 0 -2.121690 1.194105 -0.104644 6 6 0 -3.092847 0.257779 -0.473616 7 1 0 0.916923 -2.125655 0.859683 8 1 0 -3.594051 -1.835719 -0.644591 9 1 0 -1.415198 -2.622315 0.253506 10 6 0 0.758167 -1.034650 0.841235 11 6 0 0.275360 1.697344 0.585665 12 1 0 -2.327866 2.259311 -0.201549 13 1 0 -4.050867 0.596555 -0.864790 14 1 0 0.649960 1.672079 1.626147 15 8 0 1.337923 1.348679 -0.312140 16 16 0 1.808488 -0.280324 -0.479067 17 8 0 3.186315 -0.473186 -0.044979 18 1 0 0.055782 2.747240 0.306431 19 1 0 1.067859 -0.688626 1.844960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396942 0.000000 3 C 2.417997 1.400546 0.000000 4 C 2.798088 2.436209 1.411868 0.000000 5 C 2.426049 2.809690 2.431729 1.397527 0.000000 6 C 1.399005 2.425542 2.796134 2.418789 1.398568 7 H 4.070455 2.684205 2.179921 3.432820 4.602597 8 H 1.089567 2.156462 3.405296 3.887509 3.411630 9 H 2.159175 1.088105 2.163341 3.424327 3.897751 10 C 3.786292 2.520202 1.480099 2.473937 3.762394 11 C 4.294261 3.785056 2.489815 1.504022 2.544725 12 H 3.412167 3.898968 3.421680 2.161449 1.089295 13 H 2.159038 3.410204 3.884852 3.404848 2.157918 14 H 4.878428 4.208284 2.861252 2.186253 3.302444 15 O 4.844506 4.162655 2.890193 2.387067 3.469274 16 S 4.719235 3.700041 2.633414 2.997139 4.214312 17 O 6.062872 4.918547 3.844159 4.263933 5.564021 18 H 4.866126 4.616916 3.442877 2.197531 2.706029 19 H 4.497635 3.285583 2.167895 2.844327 4.185553 6 7 8 9 10 6 C 0.000000 7 H 4.851463 0.000000 8 H 2.159438 4.764010 0.000000 9 H 3.411474 2.460267 2.484495 0.000000 10 C 4.269604 1.102649 4.668104 2.754927 0.000000 11 C 3.813035 3.886130 5.382230 4.650567 2.786074 12 H 2.159941 5.557228 4.309150 4.987014 4.632620 13 H 1.088847 5.921416 2.484577 4.307954 5.357066 14 H 4.518612 3.883493 5.955881 4.958915 2.820314 15 O 4.565945 3.690719 5.880075 4.865021 2.710470 16 S 4.930787 2.447935 5.624418 4.051387 1.848075 17 O 6.336080 2.949442 6.941858 5.087413 2.645093 18 H 4.088979 4.979232 5.935422 5.567648 3.883561 19 H 4.856229 1.748887 5.408059 3.526678 1.105941 11 12 13 14 15 11 C 0.000000 12 H 2.777102 0.000000 13 H 4.693804 2.484628 0.000000 14 H 1.106149 3.542987 5.427641 0.000000 15 O 1.434106 3.778821 5.469019 2.082027 0.000000 16 S 2.719431 4.861706 5.937149 3.096125 1.703804 17 O 3.685453 6.156073 7.361606 3.718591 2.609046 18 H 1.108363 2.485538 4.781398 1.802961 1.995617 19 H 2.811891 4.940595 5.932604 2.407373 2.979367 16 17 18 19 16 S 0.000000 17 O 1.457407 0.000000 18 H 3.585405 4.504982 0.000000 19 H 2.473124 2.847128 3.898274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2398397 0.7305608 0.6014406 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 341.9857137416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000513 -0.000197 -0.000020 Rot= 1.000000 -0.000036 -0.000109 0.000054 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) = -0.742946932330E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.90D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-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 -0.001233995 0.000180215 0.001305552 2 6 -0.000747380 -0.000097294 -0.000317953 3 6 -0.000144162 -0.000432127 -0.001287576 4 6 0.000197605 -0.000336990 -0.001264652 5 6 -0.000049979 -0.000085350 -0.000290099 6 6 -0.000883074 0.000276362 0.001321965 7 1 -0.000039582 -0.000066269 -0.000166126 8 1 -0.000133823 0.000052187 0.000226360 9 1 -0.000078273 -0.000010975 -0.000043590 10 6 -0.000238255 -0.000852797 -0.001201582 11 6 0.000083033 -0.000255238 -0.000813247 12 1 0.000023933 -0.000005866 -0.000039562 13 1 -0.000078305 0.000041562 0.000231073 14 1 -0.000074354 -0.000003328 -0.000056269 15 8 0.001302636 -0.000005514 0.000490102 16 16 0.001656816 -0.000358724 0.000204305 17 8 0.000494843 0.002138270 0.001872141 18 1 0.000010208 -0.000031196 -0.000093136 19 1 -0.000067890 -0.000146927 -0.000077708 ------------------------------------------------------------------- Cartesian Forces: Max 0.002138270 RMS 0.000683224 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008132875 at pt 36 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 = 0.26897 NET REACTION COORDINATE UP TO THIS POINT = 6.72580 # 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 -2.845656 -1.110007 -0.338801 2 6 0 -1.613688 -1.557631 0.144494 3 6 0 -0.619350 -0.627664 0.473202 4 6 0 -0.874879 0.754990 0.345530 5 6 0 -2.122233 1.193829 -0.106682 6 6 0 -3.100500 0.259911 -0.462774 7 1 0 0.913084 -2.133043 0.842377 8 1 0 -3.610144 -1.832356 -0.623269 9 1 0 -1.422926 -2.623729 0.249566 10 6 0 0.756182 -1.041581 0.830616 11 6 0 0.275656 1.695115 0.579039 12 1 0 -2.325753 2.259451 -0.204964 13 1 0 -4.061841 0.600997 -0.843642 14 1 0 0.643315 1.671472 1.622238 15 8 0 1.345237 1.348425 -0.309944 16 16 0 1.814224 -0.280969 -0.478515 17 8 0 3.190189 -0.460935 -0.032628 18 1 0 0.056284 2.744581 0.297505 19 1 0 1.061764 -0.702971 1.838355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.418356 1.400570 0.000000 4 C 2.798300 2.436077 1.411852 0.000000 5 C 2.425878 2.809314 2.431616 1.397486 0.000000 6 C 1.398924 2.425457 2.796416 2.419059 1.398575 7 H 4.070616 2.683787 2.179635 3.432841 4.602384 8 H 1.089565 2.156564 3.405640 3.887751 3.411531 9 H 2.159096 1.088115 2.163336 3.424223 3.897396 10 C 3.787539 2.520586 1.480257 2.474536 3.763091 11 C 4.295781 3.786662 2.491493 1.504025 2.543889 12 H 3.411958 3.898625 3.421571 2.161362 1.089325 13 H 2.159051 3.410211 3.885155 3.405081 2.157926 14 H 4.873933 4.207720 2.863675 2.185140 3.296295 15 O 4.858838 4.172159 2.894451 2.389712 3.476861 16 S 4.735115 3.710605 2.635953 2.997255 4.220069 17 O 6.078361 4.930655 3.846590 4.259842 5.564670 18 H 4.866620 4.617494 3.443746 2.197236 2.704465 19 H 4.491506 3.279887 2.166901 2.846886 4.185553 6 7 8 9 10 6 C 0.000000 7 H 4.851649 0.000000 8 H 2.159416 4.764254 0.000000 9 H 3.411314 2.459499 2.484358 0.000000 10 C 4.270916 1.102745 4.669465 2.754872 0.000000 11 C 3.813609 3.889789 5.384054 4.652542 2.789928 12 H 2.159828 5.557066 4.309004 4.986696 4.633309 13 H 1.088842 5.921783 2.484713 4.307880 5.358595 14 H 4.511755 3.892980 5.950717 4.960074 2.828438 15 O 4.579606 3.692589 5.896723 4.873785 2.712929 16 S 4.944422 2.446832 5.643716 4.061745 1.847108 17 O 6.346449 2.957497 6.962341 5.102759 2.647023 18 H 4.088630 4.982189 5.936234 5.568583 3.887041 19 H 4.852502 1.749052 5.400169 3.519552 1.106153 11 12 13 14 15 11 C 0.000000 12 H 2.774971 0.000000 13 H 4.694145 2.484428 0.000000 14 H 1.106344 3.535499 5.418946 0.000000 15 O 1.433349 3.783802 5.484521 2.080957 0.000000 16 S 2.718551 4.864974 5.953094 3.097776 1.703904 17 O 3.676574 6.152708 7.374102 3.711106 2.598949 18 H 1.108497 2.482323 4.780808 1.803078 1.994905 19 H 2.820401 4.942304 5.928303 2.420700 2.983918 16 17 18 19 16 S 0.000000 17 O 1.457560 0.000000 18 H 3.584204 4.495073 0.000000 19 H 2.472280 2.844179 3.907791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2500236 0.7282761 0.5992990 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 341.9086153275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000525 -0.000203 -0.000037 Rot= 1.000000 -0.000053 -0.000114 0.000055 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) = -0.746593076297E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.85D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-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 -0.001110892 0.000176254 0.001191728 2 6 -0.000704347 -0.000060024 -0.000250223 3 6 -0.000150338 -0.000372967 -0.001164983 4 6 0.000096271 -0.000292537 -0.001068189 5 6 -0.000119087 -0.000068584 -0.000197089 6 6 -0.000811160 0.000262972 0.001176674 7 1 -0.000033406 -0.000051982 -0.000168258 8 1 -0.000115004 0.000050198 0.000205389 9 1 -0.000073647 -0.000007270 -0.000034691 10 6 -0.000191684 -0.000735094 -0.001198018 11 6 0.000021957 -0.000251256 -0.000709713 12 1 0.000013983 -0.000004679 -0.000027028 13 1 -0.000068388 0.000037959 0.000201192 14 1 -0.000059673 -0.000009985 -0.000050661 15 8 0.000912383 -0.000056808 0.000222664 16 16 0.001922280 -0.000083266 0.000187432 17 8 0.000524667 0.001632860 0.001844143 18 1 0.000005529 -0.000027379 -0.000076871 19 1 -0.000059446 -0.000138412 -0.000083498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922280 RMS 0.000619893 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008719062 at pt 36 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 = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 6.99486 # 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 -2.856105 -1.108213 -0.327880 2 6 0 -1.619961 -1.558397 0.142405 3 6 0 -0.620521 -0.630792 0.462494 4 6 0 -0.874020 0.752299 0.336068 5 6 0 -2.123396 1.193653 -0.108069 6 6 0 -3.108254 0.262136 -0.451998 7 1 0 0.909472 -2.140132 0.823144 8 1 0 -3.625880 -1.828926 -0.602030 9 1 0 -1.430820 -2.624938 0.245991 10 6 0 0.754367 -1.048245 0.818964 11 6 0 0.275593 1.692751 0.572557 12 1 0 -2.324457 2.259674 -0.207329 13 1 0 -4.072618 0.605429 -0.823084 14 1 0 0.637481 1.670169 1.617962 15 8 0 1.350866 1.347865 -0.309258 16 16 0 1.821256 -0.280865 -0.477998 17 8 0 3.194418 -0.450551 -0.019072 18 1 0 0.056464 2.741933 0.289343 19 1 0 1.056007 -0.717869 1.830855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397098 0.000000 3 C 2.418772 1.400639 0.000000 4 C 2.798391 2.435826 1.411803 0.000000 5 C 2.425648 2.808907 2.431620 1.397494 0.000000 6 C 1.398871 2.425421 2.796861 2.419320 1.398555 7 H 4.070538 2.683255 2.179233 3.432819 4.602127 8 H 1.089559 2.156636 3.406012 3.887864 3.411369 9 H 2.158986 1.088124 2.163348 3.424014 3.897006 10 C 3.788714 2.520996 1.480424 2.475236 3.763910 11 C 4.296943 3.787891 2.492787 1.503990 2.543128 12 H 3.411722 3.898242 3.421528 2.161302 1.089348 13 H 2.159097 3.410254 3.885605 3.405324 2.157943 14 H 4.869379 4.206775 2.865676 2.184119 3.290698 15 O 4.871475 4.180451 2.897767 2.391916 3.483497 16 S 4.752341 3.722763 2.639934 2.999107 4.227449 17 O 6.093990 4.942838 3.849436 4.257366 5.566909 18 H 4.866996 4.617882 3.444353 2.196959 2.703128 19 H 4.485212 3.273860 2.165812 2.849700 4.185922 6 7 8 9 10 6 C 0.000000 7 H 4.851701 0.000000 8 H 2.159395 4.764178 0.000000 9 H 3.411183 2.458680 2.484163 0.000000 10 C 4.272269 1.102857 4.670680 2.754868 0.000000 11 C 3.814026 3.893018 5.385477 4.654130 2.793385 12 H 2.159713 5.556840 4.308844 4.986333 4.634087 13 H 1.088831 5.921941 2.484859 4.307817 5.360106 14 H 4.505311 3.901809 5.945442 4.960657 2.835813 15 O 4.591615 3.693682 5.911490 4.881520 2.714781 16 S 4.959394 2.445648 5.664201 4.073676 1.846412 17 O 6.357595 2.963949 6.982566 5.117719 2.648281 18 H 4.088328 4.984690 5.936915 5.569309 3.890118 19 H 4.849010 1.749224 5.391980 3.511839 1.106372 11 12 13 14 15 11 C 0.000000 12 H 2.773064 0.000000 13 H 4.694360 2.484300 0.000000 14 H 1.106501 3.528779 5.410860 0.000000 15 O 1.432745 3.788111 5.498127 2.080138 0.000000 16 S 2.718069 4.869757 5.970121 3.098532 1.703672 17 O 3.669238 6.151320 7.387241 3.703412 2.591754 18 H 1.108608 2.479525 4.780320 1.803188 1.994298 19 H 2.829037 4.944441 5.924297 2.433765 2.989027 16 17 18 19 16 S 0.000000 17 O 1.457731 0.000000 18 H 3.583380 4.487074 0.000000 19 H 2.471311 2.840157 3.917343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2602264 0.7258042 0.5970539 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 341.8234910187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 -0.000117 0.000054 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) = -0.749885451040E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.95D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.44D-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 -0.000986308 0.000165840 0.001078752 2 6 -0.000644250 -0.000034191 -0.000209736 3 6 -0.000147075 -0.000319542 -0.001056068 4 6 0.000032030 -0.000250555 -0.000905006 5 6 -0.000160161 -0.000053762 -0.000108066 6 6 -0.000737708 0.000243919 0.001064988 7 1 -0.000028928 -0.000039904 -0.000167722 8 1 -0.000098369 0.000046712 0.000184282 9 1 -0.000066919 -0.000004641 -0.000029642 10 6 -0.000154825 -0.000644552 -0.001178085 11 6 -0.000008743 -0.000237293 -0.000632451 12 1 0.000006437 -0.000003329 -0.000014951 13 1 -0.000060213 0.000034143 0.000178119 14 1 -0.000045780 -0.000013835 -0.000045953 15 8 0.000629490 -0.000086313 -0.000002504 16 16 0.002027647 0.000094471 0.000160706 17 8 0.000492673 0.001257728 0.001835475 18 1 0.000002657 -0.000023508 -0.000064477 19 1 -0.000051655 -0.000131389 -0.000087661 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027647 RMS 0.000572875 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 23 Maximum DWI gradient std dev = 0.009203188 at pt 36 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 7.26400 # 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 -2.866226 -1.106374 -0.317135 2 6 0 -1.626150 -1.559004 0.140423 3 6 0 -0.621735 -0.633690 0.451887 4 6 0 -0.873604 0.749789 0.327312 5 6 0 -2.125029 1.193572 -0.108703 6 6 0 -3.115929 0.264391 -0.441260 7 1 0 0.906059 -2.146926 0.802407 8 1 0 -3.640923 -1.825508 -0.581350 9 1 0 -1.438539 -2.625968 0.242512 10 6 0 0.752711 -1.054663 0.806540 11 6 0 0.275359 1.690348 0.566174 12 1 0 -2.323896 2.259975 -0.208469 13 1 0 -4.083075 0.609778 -0.803004 14 1 0 0.632670 1.668360 1.613297 15 8 0 1.355051 1.347073 -0.310092 16 16 0 1.829137 -0.280207 -0.477555 17 8 0 3.198626 -0.441729 -0.004325 18 1 0 0.056460 2.739368 0.281833 19 1 0 1.050681 -0.733202 1.822625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.419206 1.400737 0.000000 4 C 2.798427 2.435524 1.411727 0.000000 5 C 2.425400 2.808490 2.431674 1.397539 0.000000 6 C 1.398841 2.425400 2.797367 2.419573 1.398518 7 H 4.070167 2.682529 2.178739 3.432765 4.601798 8 H 1.089550 2.156685 3.406391 3.887914 3.411183 9 H 2.158856 1.088133 2.163372 3.423753 3.896602 10 C 3.789726 2.521319 1.480574 2.476007 3.764786 11 C 4.297841 3.788837 2.493791 1.503935 2.542461 12 H 3.411485 3.897842 3.421508 2.161265 1.089365 13 H 2.159159 3.410301 3.886108 3.405572 2.157965 14 H 4.864975 4.205651 2.867375 2.183206 3.285668 15 O 4.882482 4.187578 2.900297 2.393729 3.489281 16 S 4.770191 3.735804 2.644918 3.002252 4.235978 17 O 6.109176 4.954566 3.852290 4.255909 5.570135 18 H 4.867297 4.618136 3.444763 2.196705 2.702018 19 H 4.478837 3.267594 2.164671 2.852735 4.186600 6 7 8 9 10 6 C 0.000000 7 H 4.851551 0.000000 8 H 2.159380 4.763732 0.000000 9 H 3.411065 2.457663 2.483944 0.000000 10 C 4.273556 1.102983 4.671665 2.754760 0.000000 11 C 3.814329 3.895928 5.386586 4.655404 2.796556 12 H 2.159597 5.556551 4.308685 4.985948 4.634930 13 H 1.088817 5.921843 2.485005 4.307752 5.361513 14 H 4.499369 3.910075 5.940301 4.960868 2.842555 15 O 4.602072 3.694222 5.924408 4.888208 2.716251 16 S 4.975097 2.444385 5.685094 4.086417 1.845909 17 O 6.368919 2.968901 7.001945 5.131777 2.648715 18 H 4.088083 4.986851 5.937493 5.569866 3.892911 19 H 4.845720 1.749393 5.383620 3.503646 1.106594 11 12 13 14 15 11 C 0.000000 12 H 2.771403 0.000000 13 H 4.694489 2.484216 0.000000 14 H 1.106626 3.522800 5.403458 0.000000 15 O 1.432276 3.791882 5.509971 2.079539 0.000000 16 S 2.717845 4.875717 5.987674 3.098404 1.703186 17 O 3.662883 6.151352 7.400454 3.695038 2.586905 18 H 1.108697 2.477158 4.779935 1.803295 1.993790 19 H 2.837849 4.946940 5.920555 2.446641 2.994773 16 17 18 19 16 S 0.000000 17 O 1.457922 0.000000 18 H 3.582860 4.480454 0.000000 19 H 2.470228 2.834849 3.926990 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2702430 0.7232770 0.5947963 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 341.7359962768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000497 -0.000210 -0.000074 Rot= 1.000000 -0.000090 -0.000119 0.000053 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) = -0.752901518628E-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=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.55D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000868045 0.000154058 0.000969390 2 6 -0.000578371 -0.000016851 -0.000190524 3 6 -0.000138018 -0.000273732 -0.000959096 4 6 -0.000006298 -0.000213780 -0.000769426 5 6 -0.000180205 -0.000040426 -0.000027012 6 6 -0.000666663 0.000224880 0.000978808 7 1 -0.000025669 -0.000029963 -0.000164387 8 1 -0.000084205 0.000042520 0.000163774 9 1 -0.000059558 -0.000002856 -0.000027680 10 6 -0.000126034 -0.000574102 -0.001142460 11 6 -0.000019057 -0.000219447 -0.000575346 12 1 0.000001151 -0.000002001 -0.000003938 13 1 -0.000053083 0.000030603 0.000160550 14 1 -0.000033257 -0.000015688 -0.000042454 15 8 0.000425298 -0.000107490 -0.000187159 16 16 0.002030683 0.000194932 0.000136187 17 8 0.000425029 0.000994318 0.001825925 18 1 0.000001169 -0.000020126 -0.000055268 19 1 -0.000044864 -0.000124847 -0.000089882 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030683 RMS 0.000534745 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009682219 at pt 36 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 7.53323 # 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 -2.875870 -1.104517 -0.306735 2 6 0 -1.632104 -1.559483 0.138400 3 6 0 -0.622943 -0.636364 0.441457 4 6 0 -0.873481 0.747472 0.319266 5 6 0 -2.126989 1.193587 -0.108536 6 6 0 -3.123409 0.266659 -0.430516 7 1 0 0.902806 -2.153446 0.780601 8 1 0 -3.655098 -1.822129 -0.561552 9 1 0 -1.445880 -2.626853 0.238860 10 6 0 0.751194 -1.060872 0.793593 11 6 0 0.275102 1.687959 0.559831 12 1 0 -2.323942 2.260359 -0.208305 13 1 0 -4.093151 0.614038 -0.783246 14 1 0 0.628983 1.666214 1.608227 15 8 0 1.358030 1.346066 -0.312388 16 16 0 1.837522 -0.279193 -0.477187 17 8 0 3.202559 -0.434063 0.011515 18 1 0 0.056388 2.736911 0.274818 19 1 0 1.045795 -0.748846 1.813839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397174 0.000000 3 C 2.419636 1.400855 0.000000 4 C 2.798446 2.435213 1.411631 0.000000 5 C 2.425157 2.808075 2.431742 1.397611 0.000000 6 C 1.398829 2.425377 2.797877 2.419820 1.398470 7 H 4.069514 2.681600 2.178180 3.432689 4.601397 8 H 1.089539 2.156716 3.406762 3.887941 3.410995 9 H 2.158716 1.088141 2.163404 3.423474 3.896198 10 C 3.790544 2.521507 1.480696 2.476826 3.765683 11 C 4.298544 3.789579 2.494589 1.503872 2.541881 12 H 3.411261 3.897439 3.421489 2.161248 1.089379 13 H 2.159228 3.410334 3.886611 3.405820 2.157986 14 H 4.860867 4.204524 2.868892 2.182409 3.281164 15 O 4.891963 4.193605 2.902166 2.395192 3.494305 16 S 4.788139 3.749185 2.650541 3.006313 4.245272 17 O 6.123568 4.965544 3.854898 4.254978 5.573844 18 H 4.867536 4.618291 3.445031 2.196474 2.701101 19 H 4.472448 3.261191 2.163509 2.855930 4.187497 6 7 8 9 10 6 C 0.000000 7 H 4.851198 0.000000 8 H 2.159375 4.762944 0.000000 9 H 3.410950 2.456404 2.483724 0.000000 10 C 4.274732 1.103120 4.672402 2.754480 0.000000 11 C 3.814545 3.898608 5.387456 4.656436 2.799532 12 H 2.159482 5.556213 4.308534 4.985558 4.635821 13 H 1.088802 5.921501 2.485145 4.307682 5.362782 14 H 4.493960 3.917876 5.935472 4.960912 2.848783 15 O 4.611114 3.694380 5.935571 4.893861 2.717499 16 S 4.991089 2.443061 5.705843 4.099385 1.845538 17 O 6.379990 2.972648 7.020156 5.144705 2.648344 18 H 4.087878 4.988770 5.937970 5.570284 3.895515 19 H 4.842586 1.749551 5.375203 3.495127 1.106821 11 12 13 14 15 11 C 0.000000 12 H 2.769964 0.000000 13 H 4.694550 2.484156 0.000000 14 H 1.106725 3.517465 5.396737 0.000000 15 O 1.431919 3.795218 5.520231 2.079127 0.000000 16 S 2.717765 4.882561 6.005366 3.097439 1.702510 17 O 3.656997 6.152271 7.413336 3.685641 2.583807 18 H 1.108769 2.475172 4.779620 1.803395 1.993372 19 H 2.846844 4.949697 5.917015 2.459375 3.001165 16 17 18 19 16 S 0.000000 17 O 1.458129 0.000000 18 H 3.582573 4.474684 0.000000 19 H 2.469050 2.828267 3.936751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2799660 0.7207846 0.5925901 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 341.6503519866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000108 -0.000121 0.000051 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) = -0.755691577779E-01 A.U. after 12 cycles NFock= 11 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=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=8.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000760053 0.000143485 0.000865818 2 6 -0.000513851 -0.000005209 -0.000186081 3 6 -0.000125931 -0.000235390 -0.000872802 4 6 -0.000027880 -0.000182809 -0.000655939 5 6 -0.000186041 -0.000028289 0.000044550 6 6 -0.000600201 0.000208476 0.000910422 7 1 -0.000023252 -0.000021973 -0.000158778 8 1 -0.000072314 0.000038242 0.000144451 9 1 -0.000052460 -0.000001621 -0.000027852 10 6 -0.000103564 -0.000518273 -0.001094491 11 6 -0.000017300 -0.000201267 -0.000532393 12 1 -0.000002301 -0.000000810 0.000005818 13 1 -0.000046623 0.000027535 0.000147005 14 1 -0.000022329 -0.000016242 -0.000040067 15 8 0.000275690 -0.000127023 -0.000336207 16 16 0.001974453 0.000239076 0.000120232 17 8 0.000342520 0.000817913 0.001805103 18 1 0.000000635 -0.000017383 -0.000048481 19 1 -0.000039197 -0.000118436 -0.000090309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974453 RMS 0.000501684 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010216016 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 7.80251 # 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 -2.884970 -1.102647 -0.296793 2 6 0 -1.637741 -1.559856 0.136212 3 6 0 -0.624112 -0.638836 0.431245 4 6 0 -0.873540 0.745338 0.311906 5 6 0 -2.129161 1.193703 -0.107558 6 6 0 -3.130628 0.268945 -0.419726 7 1 0 0.899670 -2.159722 0.758104 8 1 0 -3.668345 -1.818786 -0.542834 9 1 0 -1.452745 -2.627621 0.234813 10 6 0 0.749795 -1.066913 0.780337 11 6 0 0.274922 1.685608 0.553480 12 1 0 -2.324459 2.260837 -0.206815 13 1 0 -4.102821 0.618235 -0.763667 14 1 0 0.626450 1.663865 1.602747 15 8 0 1.359998 1.344825 -0.316061 16 16 0 1.846167 -0.277997 -0.476866 17 8 0 3.206070 -0.427152 0.028302 18 1 0 0.056334 2.734559 0.268148 19 1 0 1.041310 -0.764693 1.804662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420049 1.400987 0.000000 4 C 2.798466 2.434911 1.411522 0.000000 5 C 2.424929 2.807669 2.431806 1.397700 0.000000 6 C 1.398830 2.425343 2.798364 2.420058 1.398415 7 H 4.068625 2.680493 2.177577 3.432600 4.600940 8 H 1.089527 2.156734 3.407120 3.887962 3.410813 9 H 2.158569 1.088149 2.163442 3.423197 3.895802 10 C 3.791174 2.521551 1.480789 2.477680 3.766581 11 C 4.299099 3.790176 2.495245 1.503806 2.541369 12 H 3.411054 3.897043 3.421462 2.161243 1.089389 13 H 2.159298 3.410349 3.887089 3.406064 2.158004 14 H 4.857150 4.203530 2.870324 2.181727 3.277130 15 O 4.900025 4.198590 2.903458 2.396334 3.498648 16 S 4.805843 3.762531 2.656529 3.011010 4.255058 17 O 6.136998 4.975658 3.857132 4.254219 5.577662 18 H 4.867708 4.618365 3.445200 2.196265 2.700329 19 H 4.466094 3.254739 2.162347 2.859225 4.188530 6 7 8 9 10 6 C 0.000000 7 H 4.850671 0.000000 8 H 2.159379 4.761873 0.000000 9 H 3.410836 2.454917 2.483512 0.000000 10 C 4.275786 1.103262 4.672907 2.754013 0.000000 11 C 3.814687 3.901121 5.388139 4.657288 2.802382 12 H 2.159369 5.555845 4.308394 4.985172 4.636747 13 H 1.088788 5.920958 2.485278 4.307603 5.363913 14 H 4.489079 3.925289 5.931074 4.960962 2.854597 15 O 4.618873 3.694264 5.945090 4.898501 2.718624 16 S 5.007085 2.441700 5.726101 4.112182 1.845259 17 O 6.390541 2.975549 7.037075 5.156478 2.647288 18 H 4.087683 4.990517 5.938340 5.570584 3.898001 19 H 4.839563 1.749700 5.366815 3.486436 1.107050 11 12 13 14 15 11 C 0.000000 12 H 2.768703 0.000000 13 H 4.694550 2.484109 0.000000 14 H 1.106800 3.512656 5.390664 0.000000 15 O 1.431651 3.798188 5.529076 2.078871 0.000000 16 S 2.717751 4.890064 6.022952 3.095696 1.701696 17 O 3.651191 6.153642 7.425627 3.675007 2.581951 18 H 1.108825 2.473495 4.779335 1.803488 1.993038 19 H 2.856008 4.952602 5.913619 2.471998 3.008171 16 17 18 19 16 S 0.000000 17 O 1.458348 0.000000 18 H 3.582463 4.469315 0.000000 19 H 2.467800 2.820563 3.946621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2893513 0.7183807 0.5904752 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 341.5692773943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000437 -0.000209 -0.000108 Rot= 1.000000 -0.000124 -0.000121 0.000050 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) = -0.758289535071E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.56D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000663850 0.000135061 0.000769384 2 6 -0.000454296 0.000002834 -0.000190664 3 6 -0.000112776 -0.000203632 -0.000795924 4 6 -0.000039236 -0.000157105 -0.000560037 5 6 -0.000182812 -0.000017215 0.000106431 6 6 -0.000539339 0.000195085 0.000853935 7 1 -0.000021399 -0.000015643 -0.000151609 8 1 -0.000062369 0.000034230 0.000126639 9 1 -0.000046057 -0.000000698 -0.000029305 10 6 -0.000085881 -0.000473012 -0.001038341 11 6 -0.000009154 -0.000184530 -0.000498888 12 1 -0.000004369 0.000000178 0.000014293 13 1 -0.000040696 0.000024942 0.000136233 14 1 -0.000012992 -0.000016018 -0.000038542 15 8 0.000163583 -0.000147301 -0.000455031 16 16 0.001887191 0.000245388 0.000114032 17 8 0.000258330 0.000704763 0.001770135 18 1 0.000000716 -0.000015239 -0.000043437 19 1 -0.000034594 -0.000112087 -0.000089306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001887191 RMS 0.000471992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010816599 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 8.07181 # 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 -2.893505 -1.100758 -0.287378 2 6 0 -1.643031 -1.560139 0.133771 3 6 0 -0.625222 -0.641134 0.421273 4 6 0 -0.873703 0.743369 0.305201 5 6 0 -2.131455 1.193923 -0.105780 6 6 0 -3.137551 0.271262 -0.408867 7 1 0 0.896616 -2.165782 0.735225 8 1 0 -3.680665 -1.815465 -0.525312 9 1 0 -1.459108 -2.628294 0.230216 10 6 0 0.748495 -1.072821 0.766943 11 6 0 0.274882 1.683303 0.547087 12 1 0 -2.325329 2.261419 -0.204015 13 1 0 -4.112076 0.622405 -0.744169 14 1 0 0.625054 1.661407 1.596862 15 8 0 1.361105 1.343317 -0.321012 16 16 0 1.854911 -0.276753 -0.476557 17 8 0 3.209089 -0.420658 0.045874 18 1 0 0.056361 2.732297 0.261700 19 1 0 1.037167 -0.780655 1.795232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420444 1.401128 0.000000 4 C 2.798491 2.434625 1.411405 0.000000 5 C 2.424718 2.807276 2.431863 1.397800 0.000000 6 C 1.398841 2.425299 2.798820 2.420286 1.398354 7 H 4.067556 2.679246 2.176949 3.432508 4.600448 8 H 1.089514 2.156742 3.407463 3.887984 3.410642 9 H 2.158417 1.088157 2.163486 3.422927 3.895419 10 C 3.791641 2.521464 1.480858 2.478563 3.767477 11 C 4.299535 3.790664 2.495802 1.503740 2.540902 12 H 3.410865 3.896657 3.421427 2.161249 1.089396 13 H 2.159366 3.410346 3.887536 3.406299 2.158017 14 H 4.853882 4.202761 2.871741 2.181159 3.273510 15 O 4.906764 4.202583 2.904226 2.397175 3.502373 16 S 4.823093 3.775602 2.662693 3.016145 4.265147 17 O 6.149410 4.984898 3.858948 4.253398 5.581333 18 H 4.867803 4.618366 3.445295 2.196076 2.699662 19 H 4.459812 3.248309 2.161197 2.862563 4.189627 6 7 8 9 10 6 C 0.000000 7 H 4.850014 0.000000 8 H 2.159389 4.760586 0.000000 9 H 3.410721 2.453240 2.483310 0.000000 10 C 4.276732 1.103408 4.673211 2.753376 0.000000 11 C 3.814761 3.903512 5.388671 4.658003 2.805150 12 H 2.159257 5.555467 4.308265 4.984795 4.637705 13 H 1.088774 5.920270 2.485402 4.307518 5.364923 14 H 4.484712 3.932371 5.927181 4.961148 2.860071 15 O 4.625464 3.693936 5.953074 4.902157 2.719680 16 S 5.022905 2.440323 5.745660 4.124560 1.845041 17 O 6.400420 2.977951 7.052691 5.167176 2.645710 18 H 4.087472 4.992137 5.938594 5.570779 3.900416 19 H 4.836616 1.749842 5.358517 3.477706 1.107281 11 12 13 14 15 11 C 0.000000 12 H 2.767575 0.000000 13 H 4.694492 2.484069 0.000000 14 H 1.106855 3.508267 5.385198 0.000000 15 O 1.431456 3.800841 5.536649 2.078748 0.000000 16 S 2.717749 4.898061 6.040285 3.093232 1.700784 17 O 3.645193 6.155141 7.437177 3.663031 2.580941 18 H 1.108867 2.472057 4.779047 1.803573 1.992781 19 H 2.865316 4.955561 5.910317 2.484523 3.015739 16 17 18 19 16 S 0.000000 17 O 1.458575 0.000000 18 H 3.582484 4.464011 0.000000 19 H 2.466505 2.811956 3.956581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2983882 0.7160934 0.5884737 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 341.4943255147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000403 -0.000205 -0.000122 Rot= 1.000000 -0.000140 -0.000122 0.000048 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) = -0.760720027643E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-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 -0.000579315 0.000128636 0.000680831 2 6 -0.000401281 0.000008561 -0.000199869 3 6 -0.000099713 -0.000177163 -0.000727273 4 6 -0.000044328 -0.000135964 -0.000478313 5 6 -0.000174232 -0.000007283 0.000158920 6 6 -0.000484236 0.000184313 0.000805327 7 1 -0.000019924 -0.000010664 -0.000143557 8 1 -0.000054061 0.000030627 0.000110474 9 1 -0.000040502 0.000000079 -0.000031354 10 6 -0.000071744 -0.000435444 -0.000977926 11 6 0.000001878 -0.000169874 -0.000471583 12 1 -0.000005442 0.000000936 0.000021544 13 1 -0.000035258 0.000022742 0.000127330 14 1 -0.000005135 -0.000015370 -0.000037634 15 8 0.000077932 -0.000168399 -0.000548216 16 16 0.001785818 0.000228491 0.000115798 17 8 0.000179266 0.000635230 0.001722382 18 1 0.000001159 -0.000013597 -0.000039615 19 1 -0.000030883 -0.000105856 -0.000087265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001785818 RMS 0.000444947 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011467903 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 8.34114 # 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 -2.901484 -1.098839 -0.278531 2 6 0 -1.647968 -1.560341 0.131022 3 6 0 -0.626264 -0.643283 0.411551 4 6 0 -0.873919 0.741543 0.299119 5 6 0 -2.133806 1.194249 -0.103232 6 6 0 -3.144161 0.273625 -0.397933 7 1 0 0.893618 -2.171649 0.712198 8 1 0 -3.692094 -1.812149 -0.509039 9 1 0 -1.464982 -2.628887 0.224974 10 6 0 0.747277 -1.078623 0.753543 11 6 0 0.275018 1.681040 0.540631 12 1 0 -2.326453 2.262111 -0.199948 13 1 0 -4.120916 0.626580 -0.724695 14 1 0 0.624751 1.658906 1.590587 15 8 0 1.361469 1.341512 -0.327136 16 16 0 1.863648 -0.275559 -0.476228 17 8 0 3.211588 -0.414316 0.064070 18 1 0 0.056511 2.730107 0.255382 19 1 0 1.033309 -0.796661 1.785661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420820 1.401275 0.000000 4 C 2.798518 2.434354 1.411283 0.000000 5 C 2.424522 2.806898 2.431915 1.397907 0.000000 6 C 1.398859 2.425247 2.799249 2.420502 1.398289 7 H 4.066357 2.677895 2.176311 3.432420 4.599944 8 H 1.089500 2.156742 3.407793 3.888005 3.410480 9 H 2.158264 1.088164 2.163534 3.422667 3.895049 10 C 3.791971 2.521266 1.480910 2.479473 3.768375 11 C 4.299874 3.791069 2.496287 1.503675 2.540465 12 H 3.410692 3.896283 3.421387 2.161261 1.089402 13 H 2.159432 3.410329 3.887956 3.406523 2.158025 14 H 4.851092 4.202277 2.873194 2.180701 3.270254 15 O 4.912275 4.205636 2.904506 2.397731 3.505534 16 S 4.839768 3.788253 2.668901 3.021577 4.275406 17 O 6.160811 4.993309 3.860346 4.252367 5.584685 18 H 4.867815 4.618296 3.445335 2.195905 2.699065 19 H 4.453627 3.241957 2.160066 2.865903 4.190734 6 7 8 9 10 6 C 0.000000 7 H 4.849269 0.000000 8 H 2.159406 4.759140 0.000000 9 H 3.410606 2.451417 2.483116 0.000000 10 C 4.277589 1.103553 4.673349 2.752597 0.000000 11 C 3.814775 3.905805 5.389078 4.658617 2.807864 12 H 2.159148 5.555095 4.308145 4.984431 4.638692 13 H 1.088761 5.919484 2.485517 4.307426 5.365837 14 H 4.480838 3.939163 5.923834 4.961557 2.865262 15 O 4.630993 3.693427 5.959629 4.904867 2.720690 16 S 5.038440 2.438949 5.764413 4.136376 1.844866 17 O 6.409544 2.980146 7.067052 5.176921 2.643767 18 H 4.087227 4.993660 5.938727 5.570878 3.902787 19 H 4.833720 1.749979 5.350355 3.469042 1.107513 11 12 13 14 15 11 C 0.000000 12 H 2.766542 0.000000 13 H 4.694377 2.484033 0.000000 14 H 1.106892 3.504208 5.380296 0.000000 15 O 1.431319 3.803215 5.543079 2.078738 0.000000 16 S 2.717724 4.906428 6.057276 3.090104 1.699803 17 O 3.638828 6.156530 7.447901 3.649689 2.580488 18 H 1.108898 2.470802 4.778731 1.803646 1.992596 19 H 2.874735 4.958500 5.907075 2.496955 3.023803 16 17 18 19 16 S 0.000000 17 O 1.458807 0.000000 18 H 3.582600 4.458532 0.000000 19 H 2.465187 2.802670 3.966608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3070794 0.7139350 0.5865970 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 341.4262643011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000370 -0.000200 -0.000135 Rot= 1.000000 -0.000154 -0.000121 0.000048 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) = -0.763002311920E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.87D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-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 -0.000505761 0.000123838 0.000600529 2 6 -0.000354912 0.000012779 -0.000210536 3 6 -0.000087405 -0.000155047 -0.000665839 4 6 -0.000045636 -0.000118524 -0.000408392 5 6 -0.000162514 0.000001415 0.000202560 6 6 -0.000434646 0.000175262 0.000762032 7 1 -0.000018694 -0.000006750 -0.000135159 8 1 -0.000047111 0.000027471 0.000095991 9 1 -0.000035780 0.000000801 -0.000033534 10 6 -0.000060235 -0.000403594 -0.000916418 11 6 0.000013769 -0.000157315 -0.000448399 12 1 -0.000005805 0.000001447 0.000027622 13 1 -0.000030299 0.000020835 0.000119682 14 1 0.000001374 -0.000014509 -0.000037155 15 8 0.000011783 -0.000189410 -0.000619420 16 16 0.001680021 0.000199243 0.000122892 17 8 0.000107935 0.000594230 0.001664741 18 1 0.000001797 -0.000012353 -0.000036650 19 1 -0.000027881 -0.000099820 -0.000084548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680021 RMS 0.000420193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012148783 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 8.61048 # 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 -2.908928 -1.096884 -0.270264 2 6 0 -1.652566 -1.560471 0.127942 3 6 0 -0.627231 -0.645306 0.402085 4 6 0 -0.874150 0.739842 0.293621 5 6 0 -2.136164 1.194675 -0.099956 6 6 0 -3.150452 0.276043 -0.386931 7 1 0 0.890656 -2.177341 0.689193 8 1 0 -3.702685 -1.808828 -0.494025 9 1 0 -1.470399 -2.629411 0.219049 10 6 0 0.746131 -1.084340 0.740231 11 6 0 0.275349 1.678814 0.534104 12 1 0 -2.327745 2.262912 -0.194678 13 1 0 -4.129341 0.630779 -0.705224 14 1 0 0.625475 1.656410 1.583946 15 8 0 1.361190 1.339392 -0.334319 16 16 0 1.872308 -0.274477 -0.475852 17 8 0 3.213562 -0.407940 0.082746 18 1 0 0.056809 2.727970 0.249127 19 1 0 1.029685 -0.812658 1.776031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421181 1.401425 0.000000 4 C 2.798544 2.434096 1.411159 0.000000 5 C 2.424338 2.806535 2.431965 1.398017 0.000000 6 C 1.398883 2.425189 2.799656 2.420705 1.398221 7 H 4.065068 2.676473 2.175670 3.432343 4.599444 8 H 1.089487 2.156736 3.408109 3.888022 3.410324 9 H 2.158108 1.088171 2.163586 3.422417 3.894694 10 C 3.792191 2.520981 1.480952 2.480406 3.769277 11 C 4.300131 3.791410 2.496721 1.503611 2.540042 12 H 3.410531 3.895923 3.421346 2.161277 1.089407 13 H 2.159495 3.410302 3.888355 3.406737 2.158028 14 H 4.848786 4.202111 2.874711 2.180346 3.267318 15 O 4.916651 4.207804 2.904331 2.398023 3.508184 16 S 4.855804 3.800405 2.675067 3.027204 4.285738 17 O 6.171235 5.000956 3.861348 4.251031 5.587604 18 H 4.867738 4.618157 3.445330 2.195749 2.698514 19 H 4.447559 3.235721 2.158959 2.869214 4.191815 6 7 8 9 10 6 C 0.000000 7 H 4.848473 0.000000 8 H 2.159425 4.757582 0.000000 9 H 3.410491 2.449486 2.482928 0.000000 10 C 4.278376 1.103695 4.673354 2.751705 0.000000 11 C 3.814732 3.908015 5.389383 4.659151 2.810542 12 H 2.159041 5.554744 4.308032 4.984078 4.639706 13 H 1.088748 5.918641 2.485624 4.307330 5.366676 14 H 4.477431 3.945700 5.921047 4.962246 2.870213 15 O 4.635558 3.692748 5.964866 4.906680 2.721660 16 S 5.053622 2.437593 5.782309 4.147564 1.844725 17 O 6.417873 2.982356 7.080227 5.185846 2.641594 18 H 4.086935 4.995100 5.938737 5.570888 3.905132 19 H 4.830861 1.750116 5.342362 3.460521 1.107743 11 12 13 14 15 11 C 0.000000 12 H 2.765573 0.000000 13 H 4.694210 2.484002 0.000000 14 H 1.106913 3.500408 5.375918 0.000000 15 O 1.431230 3.805343 5.548481 2.078826 0.000000 16 S 2.717652 4.915063 6.073869 3.086370 1.698778 17 O 3.631991 6.157638 7.457751 3.635015 2.580386 18 H 1.108918 2.469684 4.778373 1.803708 1.992478 19 H 2.884239 4.961367 5.903871 2.509298 3.032292 16 17 18 19 16 S 0.000000 17 O 1.459043 0.000000 18 H 3.582780 4.452718 0.000000 19 H 2.463864 2.792907 3.976678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3154311 0.7119093 0.5848494 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 341.3653636435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 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) = -0.765152103131E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.94D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000442104 0.000120128 0.000528585 2 6 -0.000314790 0.000015944 -0.000220607 3 6 -0.000076148 -0.000136444 -0.000610757 4 6 -0.000044554 -0.000104124 -0.000348582 5 6 -0.000149131 0.000008748 0.000237874 6 6 -0.000390094 0.000167220 0.000722479 7 1 -0.000017625 -0.000003658 -0.000126812 8 1 -0.000041278 0.000024749 0.000083164 9 1 -0.000031810 0.000001512 -0.000035532 10 6 -0.000050673 -0.000376109 -0.000856149 11 6 0.000025362 -0.000146570 -0.000428056 12 1 -0.000005673 0.000001712 0.000032592 13 1 -0.000025806 0.000019136 0.000112902 14 1 0.000006662 -0.000013552 -0.000036961 15 8 -0.000039223 -0.000209176 -0.000671476 16 16 0.001575093 0.000165110 0.000132885 17 8 0.000044698 0.000570828 0.001600195 18 1 0.000002512 -0.000011405 -0.000034301 19 1 -0.000025420 -0.000094050 -0.000081444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600195 RMS 0.000397465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012842956 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 8.87983 # 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 -2.915869 -1.094891 -0.262571 2 6 0 -1.656845 -1.560535 0.124530 3 6 0 -0.628123 -0.647222 0.392874 4 6 0 -0.874371 0.738248 0.288665 5 6 0 -2.138488 1.195196 -0.096006 6 6 0 -3.156424 0.278517 -0.375873 7 1 0 0.887721 -2.182874 0.666324 8 1 0 -3.712499 -1.805494 -0.480239 9 1 0 -1.475404 -2.629872 0.212447 10 6 0 0.745048 -1.089987 0.727071 11 6 0 0.275878 1.676620 0.527502 12 1 0 -2.329138 2.263817 -0.188291 13 1 0 -4.137357 0.635013 -0.685753 14 1 0 0.627143 1.653954 1.576966 15 8 0 1.360359 1.336947 -0.342443 16 16 0 1.880845 -0.273544 -0.475411 17 8 0 3.215014 -0.401404 0.101772 18 1 0 0.057269 2.725870 0.242881 19 1 0 1.026254 -0.828610 1.766403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397073 0.000000 3 C 2.421528 1.401577 0.000000 4 C 2.798566 2.433847 1.411037 0.000000 5 C 2.424163 2.806185 2.432018 1.398129 0.000000 6 C 1.398911 2.425129 2.800048 2.420895 1.398149 7 H 4.063723 2.675007 2.175036 3.432280 4.598961 8 H 1.089475 2.156725 3.408416 3.888034 3.410174 9 H 2.157951 1.088178 2.163641 3.422175 3.894351 10 C 3.792325 2.520628 1.480989 2.481363 3.770186 11 C 4.300318 3.791698 2.497115 1.503548 2.539625 12 H 3.410380 3.895575 3.421309 2.161295 1.089410 13 H 2.159557 3.410269 3.888739 3.406938 2.158028 14 H 4.846956 4.202275 2.876313 2.180087 3.264661 15 O 4.919994 4.209155 2.903735 2.398074 3.510378 16 S 4.871178 3.812024 2.681132 3.032944 4.296066 17 O 6.180728 5.007905 3.861977 4.249330 5.590012 18 H 4.867571 4.617950 3.445288 2.195607 2.697991 19 H 4.441618 3.229625 2.157880 2.872478 4.192845 6 7 8 9 10 6 C 0.000000 7 H 4.847651 0.000000 8 H 2.159447 4.755948 0.000000 9 H 3.410378 2.447482 2.482742 0.000000 10 C 4.279109 1.103832 4.673251 2.750725 0.000000 11 C 3.814640 3.910155 5.389602 4.659626 2.813194 12 H 2.158937 5.554422 4.307924 4.983738 4.640745 13 H 1.088736 5.917771 2.485723 4.307231 5.367456 14 H 4.474460 3.952015 5.918815 4.963243 2.874968 15 O 4.639259 3.691901 5.968904 4.907658 2.722587 16 S 5.068408 2.436267 5.799344 4.158105 1.844608 17 O 6.425392 2.984735 7.092295 5.194067 2.639294 18 H 4.086590 4.996470 5.938629 5.570815 3.907460 19 H 4.828030 1.750255 5.334555 3.452189 1.107973 11 12 13 14 15 11 C 0.000000 12 H 2.764647 0.000000 13 H 4.693994 2.483974 0.000000 14 H 1.106921 3.496807 5.372020 0.000000 15 O 1.431182 3.807261 5.552969 2.078997 0.000000 16 S 2.717515 4.923880 6.090031 3.082088 1.697724 17 O 3.624631 6.158341 7.466708 3.619084 2.580492 18 H 1.108930 2.468672 4.777964 1.803757 1.992424 19 H 2.893806 4.964130 5.900690 2.521568 3.041134 16 17 18 19 16 S 0.000000 17 O 1.459280 0.000000 18 H 3.582995 4.446471 0.000000 19 H 2.462550 2.782835 3.986775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3234500 0.7100148 0.5832307 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 341.3115799847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000308 -0.000189 -0.000157 Rot= 1.000000 -0.000178 -0.000120 0.000047 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) = -0.767182334272E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-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 -0.000387203 0.000117062 0.000464885 2 6 -0.000280233 0.000018330 -0.000228812 3 6 -0.000066027 -0.000120742 -0.000561384 4 6 -0.000041925 -0.000092171 -0.000297616 5 6 -0.000134982 0.000014631 0.000265442 6 6 -0.000350074 0.000159626 0.000685681 7 1 -0.000016660 -0.000001176 -0.000118770 8 1 -0.000036356 0.000022424 0.000071935 9 1 -0.000028490 0.000002227 -0.000037159 10 6 -0.000042624 -0.000352052 -0.000798578 11 6 0.000035950 -0.000137255 -0.000409750 12 1 -0.000005202 0.000001750 0.000036513 13 1 -0.000021747 0.000017576 0.000106742 14 1 0.000010847 -0.000012551 -0.000036930 15 8 -0.000077894 -0.000226672 -0.000706679 16 16 0.001473584 0.000130896 0.000143805 17 8 -0.000010813 0.000557391 0.001531274 18 1 0.000003223 -0.000010681 -0.000032413 19 1 -0.000023373 -0.000088614 -0.000078184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531274 RMS 0.000376471 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013545535 at pt 95 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 = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 9.14919 # 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 -2.922344 -1.092859 -0.255428 2 6 0 -1.660833 -1.560539 0.120802 3 6 0 -0.628939 -0.649047 0.383910 4 6 0 -0.874561 0.736743 0.284205 5 6 0 -2.140749 1.195801 -0.091446 6 6 0 -3.162083 0.281043 -0.364774 7 1 0 0.884806 -2.188260 0.643656 8 1 0 -3.721606 -1.802144 -0.467618 9 1 0 -1.480043 -2.630277 0.205204 10 6 0 0.744023 -1.095578 0.714098 11 6 0 0.276603 1.674454 0.520824 12 1 0 -2.330573 2.264813 -0.180887 13 1 0 -4.144972 0.639283 -0.666290 14 1 0 0.629659 1.651571 1.569678 15 8 0 1.359060 1.334184 -0.351381 16 16 0 1.889228 -0.272772 -0.474897 17 8 0 3.215954 -0.394632 0.121042 18 1 0 0.057895 2.723795 0.236601 19 1 0 1.022984 -0.844500 1.756811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397027 0.000000 3 C 2.421865 1.401731 0.000000 4 C 2.798582 2.433604 1.410916 0.000000 5 C 2.423993 2.805847 2.432076 1.398241 0.000000 6 C 1.398941 2.425069 2.800431 2.421073 1.398075 7 H 4.062345 2.673516 2.174413 3.432233 4.598503 8 H 1.089463 2.156710 3.408713 3.888039 3.410028 9 H 2.157792 1.088185 2.163698 3.421940 3.894021 10 C 3.792391 2.520222 1.481026 2.482342 3.771104 11 C 4.300448 3.791946 2.497480 1.503486 2.539207 12 H 3.410236 3.895239 3.421277 2.161314 1.089413 13 H 2.159616 3.410232 3.889114 3.407129 2.158025 14 H 4.845579 4.202767 2.878013 2.179915 3.262241 15 O 4.922415 4.209767 2.902757 2.397910 3.512176 16 S 4.885892 3.823106 2.687061 3.038731 4.306327 17 O 6.189342 5.014218 3.862256 4.247227 5.591859 18 H 4.867316 4.617679 3.445214 2.195476 2.697483 19 H 4.435809 3.223679 2.156828 2.875687 4.193815 6 7 8 9 10 6 C 0.000000 7 H 4.846824 0.000000 8 H 2.159470 4.754266 0.000000 9 H 3.410266 2.445431 2.482558 0.000000 10 C 4.279803 1.103964 4.673064 2.749681 0.000000 11 C 3.814504 3.912232 5.389752 4.660057 2.815833 12 H 2.158835 5.554133 4.307821 4.983409 4.641806 13 H 1.088724 5.916894 2.485815 4.307130 5.368192 14 H 4.471886 3.958146 5.917113 4.964560 2.879570 15 O 4.642200 3.690885 5.971870 4.907876 2.723465 16 S 5.082773 2.434978 5.815539 4.168016 1.844509 17 O 6.432100 2.987386 7.103333 5.201690 2.636946 18 H 4.086190 4.997776 5.938407 5.570666 3.909781 19 H 4.825221 1.750399 5.326941 3.444071 1.108201 11 12 13 14 15 11 C 0.000000 12 H 2.763746 0.000000 13 H 4.693735 2.483950 0.000000 14 H 1.106918 3.493354 5.368556 0.000000 15 O 1.431168 3.809007 5.556656 2.079238 0.000000 16 S 2.717299 4.932799 6.105739 3.077320 1.696656 17 O 3.616729 6.158552 7.474764 3.602001 2.580706 18 H 1.108933 2.467740 4.777499 1.803795 1.992429 19 H 2.903425 4.966774 5.897525 2.533790 3.050260 16 17 18 19 16 S 0.000000 17 O 1.459518 0.000000 18 H 3.583215 4.439738 0.000000 19 H 2.461254 2.772587 3.996895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3311419 0.7082472 0.5817376 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 341.2646575248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000280 -0.000183 -0.000166 Rot= 1.000000 -0.000188 -0.000118 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) = -0.769103456410E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339934 0.000114274 0.000409122 2 6 -0.000250539 0.000020118 -0.000234491 3 6 -0.000057032 -0.000107459 -0.000517079 4 6 -0.000038317 -0.000082204 -0.000254519 5 6 -0.000120660 0.000019044 0.000285849 6 6 -0.000314092 0.000152127 0.000651010 7 1 -0.000015767 0.000000873 -0.000111183 8 1 -0.000032172 0.000020454 0.000062212 9 1 -0.000025714 0.000002940 -0.000038317 10 6 -0.000035745 -0.000330735 -0.000744563 11 6 0.000045137 -0.000129003 -0.000392950 12 1 -0.000004504 0.000001590 0.000039443 13 1 -0.000018084 0.000016111 0.000101044 14 1 0.000014040 -0.000011528 -0.000036958 15 8 -0.000106198 -0.000241162 -0.000727009 16 16 0.001377005 0.000099402 0.000154614 17 8 -0.000059646 0.000548816 0.001459606 18 1 0.000003874 -0.000010115 -0.000030887 19 1 -0.000021651 -0.000083542 -0.000074944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459606 RMS 0.000356914 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014270351 at pt 95 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 9.41855 # 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 -2.928394 -1.090791 -0.248794 2 6 0 -1.664558 -1.560489 0.116786 3 6 0 -0.629681 -0.650796 0.375180 4 6 0 -0.874704 0.735312 0.280186 5 6 0 -2.142921 1.196476 -0.086343 6 6 0 -3.167438 0.283614 -0.353649 7 1 0 0.881909 -2.193514 0.621213 8 1 0 -3.730077 -1.798777 -0.456071 9 1 0 -1.484368 -2.630628 0.197378 10 6 0 0.743048 -1.101125 0.701325 11 6 0 0.277512 1.672316 0.514070 12 1 0 -2.332003 2.265885 -0.172577 13 1 0 -4.152198 0.643583 -0.646844 14 1 0 0.632919 1.649286 1.562113 15 8 0 1.357377 1.331118 -0.361008 16 16 0 1.897442 -0.272162 -0.474303 17 8 0 3.216391 -0.387585 0.140467 18 1 0 0.058681 2.721736 0.230246 19 1 0 1.019848 -0.860327 1.747273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396978 0.000000 3 C 2.422193 1.401885 0.000000 4 C 2.798591 2.433366 1.410799 0.000000 5 C 2.423829 2.805521 2.432141 1.398352 0.000000 6 C 1.398973 2.425010 2.800807 2.421240 1.398000 7 H 4.060951 2.672015 2.173803 3.432202 4.598072 8 H 1.089452 2.156691 3.409002 3.888037 3.409883 9 H 2.157633 1.088192 2.163756 3.421710 3.893702 10 C 3.792403 2.519776 1.481065 2.483341 3.772030 11 C 4.300529 3.792163 2.497826 1.503423 2.538783 12 H 3.410097 3.894914 3.421251 2.161334 1.089415 13 H 2.159674 3.410193 3.889482 3.407310 2.158019 14 H 4.844621 4.203573 2.879816 2.179820 3.260020 15 O 4.924029 4.209723 2.901440 2.397561 3.513638 16 S 4.899969 3.833669 2.692831 3.044512 4.316474 17 O 6.197129 5.019953 3.862207 4.244700 5.593113 18 H 4.866976 4.617345 3.445115 2.195354 2.696979 19 H 4.430126 3.217880 2.155804 2.878843 4.194722 6 7 8 9 10 6 C 0.000000 7 H 4.846001 0.000000 8 H 2.159492 4.752555 0.000000 9 H 3.410156 2.443353 2.482374 0.000000 10 C 4.280464 1.104089 4.672809 2.748587 0.000000 11 C 3.814329 3.914258 5.389845 4.660456 2.818468 12 H 2.158735 5.553879 4.307721 4.983091 4.642887 13 H 1.088712 5.916023 2.485900 4.307028 5.368892 14 H 4.469666 3.964139 5.915906 4.966193 2.884067 15 O 4.644487 3.689696 5.973899 4.907417 2.724290 16 S 5.096710 2.433732 5.830940 4.177339 1.844426 17 O 6.438007 2.990368 7.113420 5.208802 2.634602 18 H 4.085733 4.999024 5.938077 5.570447 3.912102 19 H 4.822431 1.750550 5.319512 3.436167 1.108426 11 12 13 14 15 11 C 0.000000 12 H 2.762856 0.000000 13 H 4.693437 2.483929 0.000000 14 H 1.106905 3.490001 5.365471 0.000000 15 O 1.431183 3.810619 5.559660 2.079535 0.000000 16 S 2.716992 4.941753 6.120989 3.072128 1.695586 17 O 3.608293 6.158212 7.481930 3.583887 2.580959 18 H 1.108930 2.466867 4.776977 1.803821 1.992488 19 H 2.913097 4.969298 5.894371 2.546007 3.059609 16 17 18 19 16 S 0.000000 17 O 1.459757 0.000000 18 H 3.583414 4.432502 0.000000 19 H 2.459981 2.762265 4.007042 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3385130 0.7066001 0.5803646 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 341.2242039000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000255 -0.000177 -0.000175 Rot= 1.000000 -0.000196 -0.000117 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) = -0.770923631436E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-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 -0.000299206 0.000111441 0.000360818 2 6 -0.000225088 0.000021447 -0.000237385 3 6 -0.000049104 -0.000096145 -0.000477267 4 6 -0.000034132 -0.000073914 -0.000218399 5 6 -0.000106582 0.000022033 0.000299647 6 6 -0.000281671 0.000144580 0.000618039 7 1 -0.000014928 0.000002637 -0.000104115 8 1 -0.000028579 0.000018788 0.000053892 9 1 -0.000023390 0.000003633 -0.000038975 10 6 -0.000029780 -0.000311624 -0.000694445 11 6 0.000052716 -0.000121493 -0.000377276 12 1 -0.000003667 0.000001264 0.000041469 13 1 -0.000014780 0.000014715 0.000095708 14 1 0.000016344 -0.000010490 -0.000036941 15 8 -0.000125651 -0.000252154 -0.000734260 16 16 0.001285607 0.000072028 0.000164559 17 8 -0.000102355 0.000541742 0.001386424 18 1 0.000004429 -0.000009652 -0.000029645 19 1 -0.000020183 -0.000078835 -0.000071849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386424 RMS 0.000338472 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015025265 at pt 95 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 = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 9.68793 # 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 -2.934061 -1.088691 -0.242619 2 6 0 -1.668052 -1.560392 0.112515 3 6 0 -0.630354 -0.652481 0.366665 4 6 0 -0.874789 0.733940 0.276549 5 6 0 -2.144988 1.197206 -0.080767 6 6 0 -3.172502 0.286221 -0.342507 7 1 0 0.879029 -2.198646 0.598986 8 1 0 -3.737986 -1.795395 -0.445488 9 1 0 -1.488426 -2.630930 0.189037 10 6 0 0.742121 -1.106641 0.688747 11 6 0 0.278591 1.670205 0.507237 12 1 0 -2.333388 2.267015 -0.163474 13 1 0 -4.159052 0.647904 -0.627418 14 1 0 0.636812 1.647124 1.554299 15 8 0 1.355387 1.327772 -0.371200 16 16 0 1.905478 -0.271702 -0.473628 17 8 0 3.216337 -0.380249 0.159977 18 1 0 0.059615 2.719684 0.223778 19 1 0 1.016825 -0.876102 1.737791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396926 0.000000 3 C 2.422514 1.402038 0.000000 4 C 2.798593 2.433132 1.410686 0.000000 5 C 2.423666 2.805204 2.432212 1.398461 0.000000 6 C 1.399005 2.424952 2.801180 2.421398 1.397923 7 H 4.059551 2.670514 2.173208 3.432187 4.597668 8 H 1.089441 2.156669 3.409285 3.888029 3.409740 9 H 2.157473 1.088198 2.163816 3.421485 3.893391 10 C 3.792372 2.519299 1.481109 2.484360 3.772964 11 C 4.300573 3.792358 2.498162 1.503361 2.538348 12 H 3.409962 3.894597 3.421233 2.161354 1.089416 13 H 2.159730 3.410154 3.889847 3.407483 2.158012 14 H 4.844041 4.204675 2.881730 2.179790 3.257956 15 O 4.924956 4.209115 2.899830 2.397061 3.514829 16 S 4.913448 3.843748 2.698430 3.050241 4.326465 17 O 6.204142 5.025162 3.861847 4.241736 5.593758 18 H 4.866554 4.616954 3.444993 2.195239 2.696472 19 H 4.424558 3.212216 2.154806 2.881955 4.195571 6 7 8 9 10 6 C 0.000000 7 H 4.845191 0.000000 8 H 2.159514 4.750828 0.000000 9 H 3.410048 2.441264 2.482190 0.000000 10 C 4.281101 1.104208 4.672498 2.747455 0.000000 11 C 3.814121 3.916242 5.389894 4.660833 2.821113 12 H 2.158637 5.553656 4.307622 4.982780 4.643985 13 H 1.088700 5.915164 2.485981 4.306924 5.369564 14 H 4.467752 3.970042 5.915145 4.968131 2.888510 15 O 4.646228 3.688333 5.975127 4.906369 2.725059 16 S 5.110220 2.432531 5.845607 4.186127 1.844352 17 O 6.443132 2.993711 7.122629 5.215477 2.632297 18 H 4.085218 5.000219 5.937646 5.570163 3.914432 19 H 4.819657 1.750710 5.312253 3.428460 1.108649 11 12 13 14 15 11 C 0.000000 12 H 2.761968 0.000000 13 H 4.693103 2.483911 0.000000 14 H 1.106885 3.486703 5.362708 0.000000 15 O 1.431223 3.812137 5.562095 2.079875 0.000000 16 S 2.716590 4.950683 6.135784 3.066577 1.694523 17 O 3.599348 6.157279 7.488221 3.564874 2.581206 18 H 1.108921 2.466037 4.776396 1.803837 1.992597 19 H 2.922830 4.971712 5.891223 2.558271 3.069125 16 17 18 19 16 S 0.000000 17 O 1.459997 0.000000 18 H 3.583570 4.424766 0.000000 19 H 2.458735 2.751949 4.017233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3455700 0.7050662 0.5791045 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 341.1897322565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 -0.000116 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) = -0.772648955771E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264086 0.000108423 0.000319363 2 6 -0.000203215 0.000022413 -0.000237462 3 6 -0.000042168 -0.000086523 -0.000441420 4 6 -0.000029721 -0.000066935 -0.000188465 5 6 -0.000092944 0.000023710 0.000307488 6 6 -0.000252429 0.000136840 0.000586415 7 1 -0.000014130 0.000004238 -0.000097570 8 1 -0.000025462 0.000017371 0.000046845 9 1 -0.000021440 0.000004289 -0.000039134 10 6 -0.000024560 -0.000294283 -0.000648190 11 6 0.000058580 -0.000114475 -0.000362394 12 1 -0.000002749 0.000000813 0.000042662 13 1 -0.000011785 0.000013365 0.000090659 14 1 0.000017863 -0.000009441 -0.000036801 15 8 -0.000137501 -0.000259446 -0.000730144 16 16 0.001199456 0.000049306 0.000173367 17 8 -0.000139648 0.000534070 0.001312389 18 1 0.000004866 -0.000009255 -0.000028624 19 1 -0.000018927 -0.000074481 -0.000068986 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312389 RMS 0.000320859 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015837218 at pt 95 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 = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 9.95731 # 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 -2.939390 -1.086565 -0.236843 2 6 0 -1.671345 -1.560251 0.108027 3 6 0 -0.630959 -0.654116 0.358339 4 6 0 -0.874807 0.732615 0.273237 5 6 0 -2.146935 1.197977 -0.074789 6 6 0 -3.177293 0.288853 -0.331352 7 1 0 0.876164 -2.203668 0.576941 8 1 0 -3.745405 -1.791999 -0.435745 9 1 0 -1.492262 -2.631186 0.180256 10 6 0 0.741237 -1.112138 0.676343 11 6 0 0.279821 1.668123 0.500321 12 1 0 -2.334696 2.268187 -0.153694 13 1 0 -4.165552 0.652236 -0.608012 14 1 0 0.641227 1.645108 1.546263 15 8 0 1.353166 1.324174 -0.381839 16 16 0 1.913335 -0.271376 -0.472873 17 8 0 3.215804 -0.372629 0.179520 18 1 0 0.060684 2.717635 0.217163 19 1 0 1.013892 -0.891851 1.728354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396872 0.000000 3 C 2.422830 1.402191 0.000000 4 C 2.798589 2.432900 1.410577 0.000000 5 C 2.423506 2.804894 2.432290 1.398569 0.000000 6 C 1.399037 2.424896 2.801550 2.421549 1.397845 7 H 4.058154 2.669020 2.172629 3.432185 4.597290 8 H 1.089431 2.156646 3.409563 3.888016 3.409597 9 H 2.157314 1.088204 2.163876 3.421265 3.893088 10 C 3.792305 2.518797 1.481159 2.485398 3.773906 11 C 4.300585 3.792537 2.498494 1.503298 2.537899 12 H 3.409829 3.894287 3.421222 2.161372 1.089417 13 H 2.159785 3.410115 3.890211 3.407648 2.158003 14 H 4.843792 4.206048 2.883757 2.179816 3.256007 15 O 4.925315 4.208033 2.897973 2.396441 3.515809 16 S 4.926376 3.853384 2.703856 3.055881 4.336273 17 O 6.210433 5.029889 3.861192 4.238330 5.593787 18 H 4.866056 4.616508 3.444852 2.195129 2.695956 19 H 4.419089 3.206667 2.153832 2.885037 4.196372 6 7 8 9 10 6 C 0.000000 7 H 4.844396 0.000000 8 H 2.159535 4.749096 0.000000 9 H 3.409941 2.439175 2.482005 0.000000 10 C 4.281717 1.104321 4.672142 2.746293 0.000000 11 C 3.813883 3.918196 5.389908 4.661198 2.823781 12 H 2.158540 5.553462 4.307524 4.982477 4.645097 13 H 1.088689 5.914322 2.486058 4.306821 5.370211 14 H 4.466091 3.975909 5.914778 4.970356 2.892951 15 O 4.647526 3.686795 5.975690 4.904823 2.725770 16 S 5.123317 2.431375 5.859608 4.194445 1.844286 17 O 6.447499 2.997426 7.131031 5.221778 2.630055 18 H 4.084648 5.001367 5.937120 5.569819 3.916779 19 H 4.816896 1.750881 5.305139 3.420921 1.108870 11 12 13 14 15 11 C 0.000000 12 H 2.761071 0.000000 13 H 4.692736 2.483895 0.000000 14 H 1.106860 3.483418 5.360207 0.000000 15 O 1.431284 3.813599 5.564073 2.080247 0.000000 16 S 2.716087 4.959539 6.150137 3.060731 1.693475 17 O 3.589927 6.155729 7.493663 3.545094 2.581412 18 H 1.108907 2.465235 4.775757 1.803844 1.992748 19 H 2.932642 4.974032 5.888077 2.570641 3.078764 16 17 18 19 16 S 0.000000 17 O 1.460238 0.000000 18 H 3.583665 4.416552 0.000000 19 H 2.457516 2.741696 4.027492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3523202 0.7036374 0.5779491 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 341.1607027465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000211 -0.000167 -0.000191 Rot= 1.000000 -0.000209 -0.000114 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) = -0.774283755130E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233676 0.000105069 0.000284064 2 6 -0.000184413 0.000023077 -0.000234863 3 6 -0.000036114 -0.000078267 -0.000409012 4 6 -0.000025326 -0.000061028 -0.000163936 5 6 -0.000079930 0.000024213 0.000309998 6 6 -0.000225991 0.000128915 0.000555861 7 1 -0.000013367 0.000005773 -0.000091513 8 1 -0.000022729 0.000016149 0.000040932 9 1 -0.000019796 0.000004896 -0.000038824 10 6 -0.000019947 -0.000278334 -0.000605547 11 6 0.000062730 -0.000107771 -0.000348011 12 1 -0.000001797 0.000000274 0.000043107 13 1 -0.000009053 0.000012050 0.000085840 14 1 0.000018700 -0.000008385 -0.000036472 15 8 -0.000142878 -0.000263023 -0.000716315 16 16 0.001118299 0.000031212 0.000180956 17 8 -0.000172035 0.000524520 0.001237903 18 1 0.000005173 -0.000008894 -0.000027762 19 1 -0.000017851 -0.000070447 -0.000066404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237903 RMS 0.000303830 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016732803 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 10.22670 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944420 -1.084419 -0.231405 2 6 0 -1.674465 -1.560074 0.103357 3 6 0 -0.631502 -0.655711 0.350176 4 6 0 -0.874749 0.731324 0.270188 5 6 0 -2.148755 1.198775 -0.068473 6 6 0 -3.181828 0.291499 -0.320187 7 1 0 0.873314 -2.208590 0.555028 8 1 0 -3.752402 -1.788591 -0.426714 9 1 0 -1.495920 -2.631397 0.171107 10 6 0 0.740391 -1.117629 0.664086 11 6 0 0.281184 1.666070 0.493317 12 1 0 -2.335904 2.269382 -0.143347 13 1 0 -4.171721 0.656568 -0.588618 14 1 0 0.646059 1.643257 1.538028 15 8 0 1.350784 1.320356 -0.392817 16 16 0 1.921018 -0.271163 -0.472038 17 8 0 3.214804 -0.364740 0.199055 18 1 0 0.061868 2.715583 0.210366 19 1 0 1.011033 -0.907606 1.718942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396818 0.000000 3 C 2.423142 1.402343 0.000000 4 C 2.798581 2.432670 1.410472 0.000000 5 C 2.423345 2.804590 2.432373 1.398675 0.000000 6 C 1.399069 2.424841 2.801919 2.421693 1.397766 7 H 4.056764 2.667538 2.172066 3.432194 4.596932 8 H 1.089421 2.156621 3.409837 3.887998 3.409454 9 H 2.157154 1.088210 2.163936 3.421047 3.892789 10 C 3.792208 2.518274 1.481215 2.486455 3.774855 11 C 4.300573 3.792709 2.498830 1.503236 2.537435 12 H 3.409696 3.893983 3.421216 2.161390 1.089418 13 H 2.159838 3.410076 3.890573 3.407808 2.157993 14 H 4.843826 4.207665 2.885898 2.179885 3.254135 15 O 4.925218 4.206566 2.895917 2.395732 3.516640 16 S 4.938804 3.862625 2.709110 3.061404 4.345876 17 O 6.216050 5.034177 3.860255 4.234484 5.593202 18 H 4.865485 4.616010 3.444696 2.195021 2.695424 19 H 4.413697 3.201208 2.152880 2.888106 4.197136 6 7 8 9 10 6 C 0.000000 7 H 4.843616 0.000000 8 H 2.159555 4.747364 0.000000 9 H 3.409835 2.437095 2.481818 0.000000 10 C 4.282316 1.104427 4.671747 2.745107 0.000000 11 C 3.813618 3.920130 5.389894 4.661560 2.826484 12 H 2.158445 5.553291 4.307426 4.982178 4.646222 13 H 1.088678 5.913496 2.486131 4.306717 5.370836 14 H 4.464631 3.981791 5.914749 4.972848 2.897440 15 O 4.648483 3.685084 5.975718 4.902865 2.726425 16 S 5.136019 2.430262 5.873018 4.202357 1.844224 17 O 6.451136 3.001512 7.138690 5.227756 2.627891 18 H 4.084022 5.002471 5.936507 5.569420 3.919154 19 H 4.814143 1.751063 5.298139 3.413511 1.109089 11 12 13 14 15 11 C 0.000000 12 H 2.760158 0.000000 13 H 4.692338 2.483881 0.000000 14 H 1.106831 3.480109 5.357909 0.000000 15 O 1.431362 3.815044 5.565700 2.080640 0.000000 16 S 2.715482 4.968279 6.164069 3.054650 1.692447 17 O 3.580070 6.153551 7.498283 3.524676 2.581555 18 H 1.108890 2.464451 4.775060 1.803843 1.992937 19 H 2.942558 4.976280 5.884931 2.583183 3.088490 16 17 18 19 16 S 0.000000 17 O 1.460480 0.000000 18 H 3.583681 4.407893 0.000000 19 H 2.456324 2.731550 4.037848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3587711 0.7023054 0.5768900 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 341.1365536654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 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) = -0.775830921952E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207207 0.000101313 0.000254187 2 6 -0.000168186 0.000023492 -0.000229821 3 6 -0.000030853 -0.000071130 -0.000379535 4 6 -0.000021146 -0.000055959 -0.000144050 5 6 -0.000067633 0.000023708 0.000307817 6 6 -0.000202030 0.000120812 0.000526117 7 1 -0.000012632 0.000007314 -0.000085887 8 1 -0.000020305 0.000015073 0.000036011 9 1 -0.000018402 0.000005441 -0.000038083 10 6 -0.000015824 -0.000263455 -0.000566135 11 6 0.000065225 -0.000101252 -0.000333853 12 1 -0.000000845 -0.000000317 0.000042886 13 1 -0.000006542 0.000010759 0.000081200 14 1 0.000018959 -0.000007333 -0.000035914 15 8 -0.000142832 -0.000263024 -0.000694358 16 16 0.001041741 0.000017431 0.000187338 17 8 -0.000199913 0.000512362 0.001163215 18 1 0.000005348 -0.000008548 -0.000027007 19 1 -0.000016926 -0.000066687 -0.000064130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163215 RMS 0.000287191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 45 Maximum DWI gradient std dev = 0.017738925 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 10.49610 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949193 -1.082257 -0.226242 2 6 0 -1.677441 -1.559866 0.098542 3 6 0 -0.631988 -0.657274 0.342146 4 6 0 -0.874613 0.730056 0.267344 5 6 0 -2.150440 1.199585 -0.061884 6 6 0 -3.186124 0.294149 -0.309008 7 1 0 0.870477 -2.213420 0.533185 8 1 0 -3.759039 -1.785175 -0.418265 9 1 0 -1.499438 -2.631568 0.161662 10 6 0 0.739579 -1.123124 0.651939 11 6 0 0.282660 1.664050 0.486220 12 1 0 -2.336991 2.270585 -0.132535 13 1 0 -4.177580 0.660889 -0.569226 14 1 0 0.651208 1.641588 1.529616 15 8 0 1.348304 1.316348 -0.404040 16 16 0 1.928537 -0.271043 -0.471124 17 8 0 3.213346 -0.356603 0.218556 18 1 0 0.063148 2.713526 0.203359 19 1 0 1.008229 -0.923405 1.709531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396763 0.000000 3 C 2.423451 1.402493 0.000000 4 C 2.798569 2.432441 1.410372 0.000000 5 C 2.423184 2.804288 2.432461 1.398779 0.000000 6 C 1.399100 2.424787 2.802288 2.421834 1.397686 7 H 4.055383 2.666071 2.171517 3.432210 4.596591 8 H 1.089412 2.156595 3.410108 3.887977 3.409310 9 H 2.156994 1.088216 2.163996 3.420832 3.892494 10 C 3.792085 2.517734 1.481278 2.487531 3.775810 11 C 4.300543 3.792878 2.499177 1.503174 2.536951 12 H 3.409563 3.893682 3.421216 2.161407 1.089419 13 H 2.159891 3.410038 3.890935 3.407965 2.157982 14 H 4.844095 4.209500 2.888156 2.179989 3.252303 15 O 4.924774 4.204799 2.893707 2.394965 3.517374 16 S 4.950786 3.871520 2.714198 3.066788 4.355259 17 O 6.221037 5.038060 3.859051 4.230203 5.592010 18 H 4.864845 4.615465 3.444528 2.194913 2.694874 19 H 4.408360 3.195809 2.151947 2.891181 4.197879 6 7 8 9 10 6 C 0.000000 7 H 4.842851 0.000000 8 H 2.159574 4.745637 0.000000 9 H 3.409730 2.435030 2.481631 0.000000 10 C 4.282900 1.104528 4.671319 2.743897 0.000000 11 C 3.813329 3.922055 5.389859 4.661925 2.829237 12 H 2.158349 5.553138 4.307326 4.981882 4.647359 13 H 1.088667 5.912685 2.486201 4.306612 5.371443 14 H 4.463323 3.987736 5.915001 4.975584 2.902027 15 O 4.649190 3.683202 5.975334 4.900581 2.727025 16 S 5.148348 2.429189 5.885908 4.209930 1.844162 17 O 6.454070 3.005961 7.145664 5.233454 2.625814 18 H 4.083341 5.003535 5.935811 5.568971 3.921565 19 H 4.811396 1.751258 5.291220 3.406188 1.109306 11 12 13 14 15 11 C 0.000000 12 H 2.759223 0.000000 13 H 4.691912 2.483866 0.000000 14 H 1.106801 3.476739 5.355754 0.000000 15 O 1.431453 3.816501 5.567074 2.081045 0.000000 16 S 2.714776 4.976871 6.177604 3.048391 1.691444 17 O 3.569819 6.150742 7.502112 3.503740 2.581622 18 H 1.108871 2.463673 4.774304 1.803836 1.993155 19 H 2.952603 4.978481 5.881779 2.595962 3.098278 16 17 18 19 16 S 0.000000 17 O 1.460724 0.000000 18 H 3.583610 4.398826 0.000000 19 H 2.455158 2.721546 4.048333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3649295 0.7010620 0.5759185 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 341.1167273568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 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) = -0.777292258952E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-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 -0.000184000 0.000097127 0.000228979 2 6 -0.000154102 0.000023695 -0.000222590 3 6 -0.000026285 -0.000064896 -0.000352510 4 6 -0.000017339 -0.000051529 -0.000128072 5 6 -0.000056105 0.000022370 0.000301574 6 6 -0.000180248 0.000112561 0.000496959 7 1 -0.000011921 0.000008916 -0.000080624 8 1 -0.000018131 0.000014101 0.000031939 9 1 -0.000017207 0.000005917 -0.000036961 10 6 -0.000012097 -0.000249357 -0.000529506 11 6 0.000066188 -0.000094835 -0.000319686 12 1 0.000000083 -0.000000932 0.000042085 13 1 -0.000004218 0.000009487 0.000076697 14 1 0.000018737 -0.000006296 -0.000035107 15 8 -0.000138369 -0.000259684 -0.000665764 16 16 0.000969335 0.000007484 0.000192559 17 8 -0.000223591 0.000497230 0.001088498 18 1 0.000005399 -0.000008203 -0.000026302 19 1 -0.000016129 -0.000063155 -0.000062167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088498 RMS 0.000270801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018885401 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 10.76550 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953742 -1.080085 -0.221293 2 6 0 -1.680298 -1.559630 0.093614 3 6 0 -0.632420 -0.658814 0.334221 4 6 0 -0.874395 0.728803 0.264653 5 6 0 -2.151988 1.200397 -0.055076 6 6 0 -3.190200 0.296794 -0.297812 7 1 0 0.867651 -2.218165 0.511344 8 1 0 -3.765375 -1.781754 -0.410275 9 1 0 -1.502851 -2.631700 0.151985 10 6 0 0.738799 -1.128636 0.639866 11 6 0 0.284230 1.662065 0.479024 12 1 0 -2.337941 2.271782 -0.121354 13 1 0 -4.183149 0.665189 -0.549823 14 1 0 0.656584 1.640115 1.521047 15 8 0 1.345784 1.312185 -0.415422 16 16 0 1.935902 -0.270995 -0.470133 17 8 0 3.211443 -0.348247 0.238002 18 1 0 0.064505 2.711462 0.196117 19 1 0 1.005466 -0.939287 1.700090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396707 0.000000 3 C 2.423758 1.402644 0.000000 4 C 2.798554 2.432214 1.410274 0.000000 5 C 2.423022 2.803989 2.432551 1.398882 0.000000 6 C 1.399129 2.424733 2.802657 2.421973 1.397606 7 H 4.054014 2.664622 2.170982 3.432230 4.596261 8 H 1.089404 2.156569 3.410377 3.887954 3.409165 9 H 2.156834 1.088222 2.164056 3.420619 3.892200 10 C 3.791941 2.517176 1.481349 2.488626 3.776770 11 C 4.300500 3.793051 2.499539 1.503112 2.536447 12 H 3.409429 3.893382 3.421219 2.161423 1.089420 13 H 2.159943 3.409999 3.891297 3.408118 2.157971 14 H 4.844553 4.211526 2.890530 2.180117 3.250476 15 O 4.924080 4.202810 2.891383 2.394165 3.518061 16 S 4.962375 3.880115 2.719130 3.072014 4.364414 17 O 6.225435 5.041569 3.857589 4.225496 5.590222 18 H 4.864142 4.614875 3.444348 2.194804 2.694301 19 H 4.403052 3.190441 2.151031 2.894284 4.198616 6 7 8 9 10 6 C 0.000000 7 H 4.842097 0.000000 8 H 2.159592 4.743918 0.000000 9 H 3.409625 2.432988 2.481443 0.000000 10 C 4.283471 1.104624 4.670861 2.742667 0.000000 11 C 3.813018 3.923979 5.389809 4.662299 2.832052 12 H 2.158254 5.552994 4.307226 4.981588 4.648508 13 H 1.088656 5.911885 2.486270 4.306508 5.372033 14 H 4.462119 3.993792 5.915480 4.978543 2.906755 15 O 4.649731 3.681151 5.974649 4.898050 2.727576 16 S 5.160329 2.428153 5.898349 4.217224 1.844100 17 O 6.456330 3.010758 7.152005 5.238904 2.623827 18 H 4.082608 5.004561 5.935038 5.568476 3.924021 19 H 4.808650 1.751468 5.284346 3.398903 1.109522 11 12 13 14 15 11 C 0.000000 12 H 2.758259 0.000000 13 H 4.691457 2.483851 0.000000 14 H 1.106771 3.473279 5.353690 0.000000 15 O 1.431553 3.818001 5.568282 2.081453 0.000000 16 S 2.713971 4.985288 6.190765 3.042005 1.690471 17 O 3.559216 6.147304 7.505179 3.482398 2.581604 18 H 1.108850 2.462896 4.773492 1.803824 1.993396 19 H 2.962806 4.980662 5.878620 2.609040 3.108108 16 17 18 19 16 S 0.000000 17 O 1.460968 0.000000 18 H 3.583443 4.389395 0.000000 19 H 2.454017 2.711709 4.058979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3708012 0.6998998 0.5750262 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 341.1006881745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000166 -0.000158 -0.000214 Rot= 1.000000 -0.000220 -0.000112 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) = -0.778668797793E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.69D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-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 -0.000163476 0.000092509 0.000207700 2 6 -0.000141776 0.000023721 -0.000213457 3 6 -0.000022329 -0.000059381 -0.000327485 4 6 -0.000014015 -0.000047571 -0.000115307 5 6 -0.000045380 0.000020373 0.000291869 6 6 -0.000160378 0.000104209 0.000468200 7 1 -0.000011229 0.000010618 -0.000075649 8 1 -0.000016154 0.000013196 0.000028581 9 1 -0.000016170 0.000006322 -0.000035509 10 6 -0.000008680 -0.000235805 -0.000495205 11 6 0.000065781 -0.000088470 -0.000305305 12 1 0.000000967 -0.000001547 0.000040785 13 1 -0.000002053 0.000008233 0.000072291 14 1 0.000018126 -0.000005289 -0.000034052 15 8 -0.000130434 -0.000253313 -0.000631922 16 16 0.000900648 0.000000825 0.000196691 17 8 -0.000243343 0.000479020 0.001013882 18 1 0.000005335 -0.000007852 -0.000025601 19 1 -0.000015440 -0.000059799 -0.000060508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013882 RMS 0.000254568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020207599 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 11.03491 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958101 -1.077910 -0.216501 2 6 0 -1.683056 -1.559373 0.088605 3 6 0 -0.632804 -0.660337 0.326373 4 6 0 -0.874093 0.727557 0.262064 5 6 0 -2.153397 1.201199 -0.048103 6 6 0 -3.194071 0.299424 -0.286594 7 1 0 0.864836 -2.222827 0.489435 8 1 0 -3.771458 -1.778332 -0.402627 9 1 0 -1.506187 -2.631797 0.142139 10 6 0 0.738046 -1.134173 0.627827 11 6 0 0.285878 1.660118 0.471725 12 1 0 -2.338745 2.272958 -0.109891 13 1 0 -4.188448 0.669457 -0.530395 14 1 0 0.662104 1.638849 1.512340 15 8 0 1.343272 1.307898 -0.426890 16 16 0 1.943123 -0.270998 -0.469066 17 8 0 3.209102 -0.339701 0.257380 18 1 0 0.065919 2.709389 0.188620 19 1 0 1.002730 -0.955295 1.690588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396652 0.000000 3 C 2.424064 1.402793 0.000000 4 C 2.798539 2.431987 1.410180 0.000000 5 C 2.422859 2.803689 2.432644 1.398985 0.000000 6 C 1.399158 2.424679 2.803027 2.422110 1.397526 7 H 4.052657 2.663191 2.170458 3.432250 4.595936 8 H 1.089395 2.156542 3.410645 3.887932 3.409019 9 H 2.156674 1.088228 2.164115 3.420407 3.891906 10 C 3.791775 2.516602 1.481426 2.489742 3.777736 11 C 4.300448 3.793231 2.499923 1.503050 2.535920 12 H 3.409293 3.893082 3.421225 2.161439 1.089421 13 H 2.159994 3.409961 3.891659 3.408271 2.157959 14 H 4.845157 4.213718 2.893019 2.180263 3.248625 15 O 4.923226 4.200671 2.888984 2.393358 3.518744 16 S 4.973620 3.888455 2.723914 3.077072 4.373334 17 O 6.229278 5.044729 3.855879 4.220373 5.587852 18 H 4.863379 4.614244 3.444161 2.194692 2.693703 19 H 4.397750 3.185075 2.150128 2.897436 4.199363 6 7 8 9 10 6 C 0.000000 7 H 4.841352 0.000000 8 H 2.159608 4.742211 0.000000 9 H 3.409519 2.430971 2.481254 0.000000 10 C 4.284029 1.104715 4.670374 2.741414 0.000000 11 C 3.812686 3.925909 5.389749 4.662688 2.834940 12 H 2.158157 5.552855 4.307123 4.981294 4.649668 13 H 1.088646 5.911094 2.486338 4.306402 5.372606 14 H 4.460976 3.999996 5.916138 4.981701 2.911663 15 O 4.650181 3.678936 5.973764 4.895345 2.728083 16 S 5.171986 2.427151 5.910406 4.224297 1.844033 17 O 6.457942 3.015890 7.157756 5.244133 2.621934 18 H 4.081824 5.005548 5.934195 5.567939 3.926529 19 H 4.805903 1.751691 5.277480 3.391610 1.109736 11 12 13 14 15 11 C 0.000000 12 H 2.757262 0.000000 13 H 4.690975 2.483836 0.000000 14 H 1.106742 3.469700 5.351667 0.000000 15 O 1.431660 3.819565 5.569402 2.081858 0.000000 16 S 2.713071 4.993507 6.203578 3.035538 1.689530 17 O 3.548304 6.143247 7.507512 3.460749 2.581497 18 H 1.108829 2.462110 4.772624 1.803809 1.993656 19 H 2.973195 4.982849 5.875450 2.622475 3.117967 16 17 18 19 16 S 0.000000 17 O 1.461214 0.000000 18 H 3.583176 4.379644 0.000000 19 H 2.452897 2.702058 4.069819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763903 0.6988116 0.5742057 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 341.0879363887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 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) = -0.779961072507E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-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 -0.000145112 0.000087463 0.000189674 2 6 -0.000130900 0.000023590 -0.000202710 3 6 -0.000018894 -0.000054403 -0.000304054 4 6 -0.000011214 -0.000043964 -0.000105097 5 6 -0.000035507 0.000017880 0.000279273 6 6 -0.000142182 0.000095830 0.000439666 7 1 -0.000010555 0.000012448 -0.000070891 8 1 -0.000014338 0.000012334 0.000025805 9 1 -0.000015254 0.000006654 -0.000033780 10 6 -0.000005521 -0.000222607 -0.000462777 11 6 0.000064175 -0.000082132 -0.000290556 12 1 0.000001793 -0.000002142 0.000039078 13 1 -0.000000025 0.000006997 0.000067950 14 1 0.000017212 -0.000004324 -0.000032759 15 8 -0.000119902 -0.000244266 -0.000594091 16 16 0.000835239 -0.000003108 0.000199759 17 8 -0.000259348 0.000457815 0.000939514 18 1 0.000005174 -0.000007494 -0.000024863 19 1 -0.000014840 -0.000056570 -0.000059138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939514 RMS 0.000238440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021741687 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 11.30432 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962297 -1.075736 -0.211812 2 6 0 -1.685735 -1.559098 0.083545 3 6 0 -0.633142 -0.661849 0.318578 4 6 0 -0.873708 0.726312 0.259533 5 6 0 -2.154666 1.201983 -0.041011 6 6 0 -3.197751 0.302032 -0.275349 7 1 0 0.862029 -2.227407 0.467387 8 1 0 -3.777331 -1.774913 -0.395213 9 1 0 -1.509473 -2.631861 0.132180 10 6 0 0.737317 -1.139743 0.615785 11 6 0 0.287586 1.658211 0.464319 12 1 0 -2.339393 2.274104 -0.098224 13 1 0 -4.193493 0.673686 -0.510932 14 1 0 0.667698 1.637798 1.503510 15 8 0 1.340812 1.303516 -0.438383 16 16 0 1.950213 -0.271034 -0.467922 17 8 0 3.206332 -0.330997 0.276684 18 1 0 0.067370 2.707309 0.180853 19 1 0 1.000010 -0.971467 1.680991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396597 0.000000 3 C 2.424371 1.402943 0.000000 4 C 2.798525 2.431760 1.410088 0.000000 5 C 2.422693 2.803387 2.432737 1.399087 0.000000 6 C 1.399185 2.424624 2.803397 2.422249 1.397445 7 H 4.051312 2.661781 2.169944 3.432265 4.595611 8 H 1.089387 2.156515 3.410913 3.887910 3.408872 9 H 2.156514 1.088234 2.164174 3.420196 3.891610 10 C 3.791589 2.516012 1.481510 2.490879 3.778707 11 C 4.300390 3.793424 2.500332 1.502990 2.535370 12 H 3.409155 3.892781 3.421232 2.161453 1.089422 13 H 2.160044 3.409922 3.892022 3.408424 2.157947 14 H 4.845870 4.216052 2.895622 2.180417 3.246725 15 O 4.922288 4.198447 2.886546 2.392562 3.519458 16 S 4.984565 3.896581 2.728561 3.081950 4.382016 17 O 6.232595 5.047559 3.853931 4.214846 5.584914 18 H 4.862560 4.613575 3.443967 2.194577 2.693080 19 H 4.392430 3.179681 2.149236 2.900657 4.200137 6 7 8 9 10 6 C 0.000000 7 H 4.840614 0.000000 8 H 2.159624 4.740516 0.000000 9 H 3.409412 2.428986 2.481064 0.000000 10 C 4.284577 1.104802 4.669861 2.740138 0.000000 11 C 3.812336 3.927852 5.389683 4.663095 2.837913 12 H 2.158060 5.552713 4.307018 4.980998 4.650839 13 H 1.088635 5.910309 2.486406 4.306296 5.373164 14 H 4.459856 4.006386 5.916927 4.985039 2.916786 15 O 4.650603 3.676557 5.972769 4.892531 2.728551 16 S 5.183341 2.426179 5.922136 4.231200 1.843961 17 O 6.458928 3.021339 7.162952 5.249159 2.620133 18 H 4.080992 5.006496 5.933286 5.567364 3.929097 19 H 4.803151 1.751930 5.270591 3.384262 1.109950 11 12 13 14 15 11 C 0.000000 12 H 2.756228 0.000000 13 H 4.690466 2.483818 0.000000 14 H 1.106716 3.465982 5.349641 0.000000 15 O 1.431770 3.821211 5.570501 2.082253 0.000000 16 S 2.712082 5.001511 6.216065 3.029031 1.688623 17 O 3.537123 6.138580 7.509136 3.438884 2.581302 18 H 1.108807 2.461312 4.771702 1.803793 1.993926 19 H 2.983797 4.985072 5.872266 2.636322 3.127849 16 17 18 19 16 S 0.000000 17 O 1.461461 0.000000 18 H 3.582810 4.369619 0.000000 19 H 2.451799 2.692608 4.080884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816992 0.6977915 0.5734497 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 341.0780149896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 -0.000111 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) = -0.781169341706E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=7.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-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 -0.000128512 0.000082045 0.000174230 2 6 -0.000121158 0.000023332 -0.000190643 3 6 -0.000015913 -0.000049860 -0.000281863 4 6 -0.000009000 -0.000040579 -0.000096863 5 6 -0.000026454 0.000015041 0.000264347 6 6 -0.000125466 0.000087465 0.000411234 7 1 -0.000009897 0.000014426 -0.000066282 8 1 -0.000012645 0.000011495 0.000023505 9 1 -0.000014429 0.000006914 -0.000031816 10 6 -0.000002576 -0.000209615 -0.000431783 11 6 0.000061566 -0.000075824 -0.000275321 12 1 0.000002546 -0.000002703 0.000037027 13 1 0.000001877 0.000005784 0.000063651 14 1 0.000016072 -0.000003411 -0.000031255 15 8 -0.000107573 -0.000232937 -0.000553391 16 16 0.000772708 -0.000004846 0.000201762 17 8 -0.000271764 0.000433825 0.000865552 18 1 0.000004930 -0.000007127 -0.000024057 19 1 -0.000014312 -0.000053425 -0.000058034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865552 RMS 0.000222397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023534777 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 11.57372 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.966351 -1.073570 -0.207178 2 6 0 -1.688352 -1.558808 0.078460 3 6 0 -0.633440 -0.663352 0.310813 4 6 0 -0.873240 0.725063 0.257023 5 6 0 -2.155797 1.202740 -0.033840 6 6 0 -3.201254 0.304609 -0.264074 7 1 0 0.859231 -2.231903 0.445136 8 1 0 -3.783030 -1.771503 -0.387936 9 1 0 -1.512730 -2.631895 0.122161 10 6 0 0.736610 -1.145352 0.603702 11 6 0 0.289339 1.656349 0.456805 12 1 0 -2.339879 2.275210 -0.086424 13 1 0 -4.198298 0.677865 -0.491423 14 1 0 0.673304 1.636970 1.494574 15 8 0 1.338441 1.299070 -0.449849 16 16 0 1.957182 -0.271085 -0.466702 17 8 0 3.203140 -0.322168 0.295908 18 1 0 0.068843 2.705221 0.172806 19 1 0 0.997296 -0.987841 1.671265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396542 0.000000 3 C 2.424679 1.403092 0.000000 4 C 2.798513 2.431534 1.409998 0.000000 5 C 2.422525 2.803081 2.432829 1.399189 0.000000 6 C 1.399212 2.424567 2.803767 2.422389 1.397364 7 H 4.049979 2.660392 2.169438 3.432272 4.595279 8 H 1.089380 2.156488 3.411182 3.887890 3.408722 9 H 2.156353 1.088241 2.164232 3.419985 3.891310 10 C 3.791385 2.515405 1.481602 2.492038 3.779684 11 C 4.300331 3.793632 2.500769 1.502929 2.534795 12 H 3.409014 3.892477 3.421239 2.161467 1.089424 13 H 2.160095 3.409883 3.892384 3.408578 2.157935 14 H 4.846657 4.218507 2.898337 2.180576 3.244753 15 O 4.921336 4.196195 2.884099 2.391796 3.520234 16 S 4.995249 3.904529 2.733080 3.086645 4.390458 17 O 6.235408 5.050075 3.851750 4.208928 5.581423 18 H 4.861692 4.612872 3.443768 2.194457 2.692429 19 H 4.387072 3.174230 2.148354 2.903968 4.200956 6 7 8 9 10 6 C 0.000000 7 H 4.839877 0.000000 8 H 2.159640 4.738835 0.000000 9 H 3.409303 2.427036 2.480874 0.000000 10 C 4.285113 1.104886 4.669320 2.738835 0.000000 11 C 3.811969 3.929811 5.389614 4.663526 2.840978 12 H 2.157961 5.552561 4.306911 4.980699 4.652021 13 H 1.088624 5.909525 2.486475 4.306190 5.373707 14 H 4.458725 4.012988 5.917808 4.988534 2.922153 15 O 4.651053 3.674018 5.971743 4.889668 2.728986 16 S 5.194415 2.425232 5.933590 4.237979 1.843882 17 O 6.459310 3.027089 7.167620 5.253994 2.618423 18 H 4.080115 5.007402 5.932319 5.566754 3.931730 19 H 4.800395 1.752184 5.263645 3.376814 1.110162 11 12 13 14 15 11 C 0.000000 12 H 2.755154 0.000000 13 H 4.689931 2.483799 0.000000 14 H 1.106693 3.462106 5.347576 0.000000 15 O 1.431882 3.822953 5.571634 2.082634 0.000000 16 S 2.711008 5.009288 6.228246 3.022519 1.687753 17 O 3.525713 6.133319 7.510075 3.416883 2.581020 18 H 1.108787 2.460498 4.770730 1.803775 1.994202 19 H 2.994638 4.987355 5.869071 2.650627 3.137749 16 17 18 19 16 S 0.000000 17 O 1.461709 0.000000 18 H 3.582345 4.359364 0.000000 19 H 2.450719 2.683370 4.092202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3867282 0.6968340 0.5727523 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 341.0705133313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000140 -0.000156 -0.000237 Rot= 1.000000 -0.000225 -0.000111 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) = -0.782293759639E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-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 -0.000113328 0.000076295 0.000160791 2 6 -0.000112319 0.000022968 -0.000177522 3 6 -0.000013316 -0.000045639 -0.000260608 4 6 -0.000007371 -0.000037341 -0.000090071 5 6 -0.000018249 0.000011990 0.000247585 6 6 -0.000110054 0.000079194 0.000382828 7 1 -0.000009252 0.000016559 -0.000061759 8 1 -0.000011045 0.000010672 0.000021571 9 1 -0.000013667 0.000007105 -0.000029675 10 6 0.000000202 -0.000196710 -0.000401860 11 6 0.000058142 -0.000069556 -0.000259536 12 1 0.000003222 -0.000003219 0.000034709 13 1 0.000003666 0.000004598 0.000059368 14 1 0.000014773 -0.000002562 -0.000029570 15 8 -0.000094151 -0.000219732 -0.000510812 16 16 0.000712741 -0.000004913 0.000202770 17 8 -0.000280776 0.000407368 0.000792123 18 1 0.000004623 -0.000006754 -0.000023158 19 1 -0.000013840 -0.000050322 -0.000057175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792123 RMS 0.000206445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025650966 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 11.84313 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970284 -1.071417 -0.202556 2 6 0 -1.690919 -1.558508 0.073376 3 6 0 -0.633701 -0.664851 0.303060 4 6 0 -0.872691 0.723806 0.254499 5 6 0 -2.156790 1.203464 -0.026628 6 6 0 -3.204588 0.307149 -0.252766 7 1 0 0.856439 -2.236311 0.422616 8 1 0 -3.788584 -1.768107 -0.380711 9 1 0 -1.515973 -2.631902 0.112130 10 6 0 0.735923 -1.151004 0.591544 11 6 0 0.291124 1.654534 0.449181 12 1 0 -2.340200 2.276269 -0.074554 13 1 0 -4.202874 0.681986 -0.471862 14 1 0 0.678871 1.636370 1.485546 15 8 0 1.336190 1.294585 -0.461245 16 16 0 1.964040 -0.271137 -0.465405 17 8 0 3.199531 -0.313246 0.315048 18 1 0 0.070319 2.703129 0.164473 19 1 0 0.994583 -1.004453 1.661379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396486 0.000000 3 C 2.424988 1.403242 0.000000 4 C 2.798504 2.431309 1.409909 0.000000 5 C 2.422355 2.802771 2.432919 1.399291 0.000000 6 C 1.399237 2.424509 2.804138 2.422533 1.397283 7 H 4.048658 2.659026 2.168940 3.432266 4.594934 8 H 1.089372 2.156461 3.411452 3.887873 3.408571 9 H 2.156192 1.088247 2.164290 3.419775 3.891006 10 C 3.791161 2.514780 1.481700 2.493221 3.780667 11 C 4.300273 3.793859 2.501239 1.502870 2.534195 12 H 3.408870 3.892168 3.421245 2.161481 1.089426 13 H 2.160144 3.409841 3.892746 3.408734 2.157923 14 H 4.847487 4.221063 2.901161 2.180732 3.242692 15 O 4.920428 4.193966 2.881670 2.391074 3.521095 16 S 5.005706 3.912332 2.737482 3.091151 4.398660 17 O 6.237737 5.052285 3.849342 4.202634 5.577394 18 H 4.860779 4.612137 3.443564 2.194331 2.691752 19 H 4.381656 3.168699 2.147479 2.907388 4.201835 6 7 8 9 10 6 C 0.000000 7 H 4.839140 0.000000 8 H 2.159655 4.737171 0.000000 9 H 3.409192 2.425126 2.480684 0.000000 10 C 4.285638 1.104967 4.668753 2.737505 0.000000 11 C 3.811585 3.931788 5.389546 4.663983 2.844144 12 H 2.157860 5.552392 4.306800 4.980396 4.653216 13 H 1.088614 5.908739 2.486544 4.306081 5.374234 14 H 4.457556 4.019827 5.918744 4.992170 2.927789 15 O 4.651577 3.671321 5.970752 4.886809 2.729394 16 S 5.205223 2.424308 5.944811 4.244674 1.843795 17 O 6.459106 3.033122 7.171781 5.258643 2.616802 18 H 4.079194 5.008262 5.931299 5.566113 3.934432 19 H 4.797634 1.752454 5.256613 3.369222 1.110374 11 12 13 14 15 11 C 0.000000 12 H 2.754037 0.000000 13 H 4.689370 2.483777 0.000000 14 H 1.106675 3.458059 5.345440 0.000000 15 O 1.431993 3.824798 5.572847 2.082999 0.000000 16 S 2.709856 5.016824 6.240137 3.016033 1.686919 17 O 3.514111 6.127479 7.510347 3.394819 2.580657 18 H 1.108767 2.459664 4.769709 1.803758 1.994480 19 H 3.005743 4.989727 5.865863 2.665434 3.147667 16 17 18 19 16 S 0.000000 17 O 1.461957 0.000000 18 H 3.581785 4.348926 0.000000 19 H 2.449655 2.674354 4.103797 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3914755 0.6959347 0.5721080 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 341.0650697517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000134 -0.000156 -0.000245 Rot= 1.000000 -0.000226 -0.000111 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) = -0.783334503380E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-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 -0.000099306 0.000070300 0.000148844 2 6 -0.000104139 0.000022528 -0.000163625 3 6 -0.000011041 -0.000041697 -0.000240023 4 6 -0.000006319 -0.000034167 -0.000084290 5 6 -0.000010874 0.000008849 0.000229484 6 6 -0.000095820 0.000071056 0.000354390 7 1 -0.000008618 0.000018854 -0.000057262 8 1 -0.000009517 0.000009855 0.000019912 9 1 -0.000012948 0.000007231 -0.000027400 10 6 0.000002837 -0.000183799 -0.000372681 11 6 0.000054091 -0.000063360 -0.000243183 12 1 0.000003812 -0.000003682 0.000032187 13 1 0.000005349 0.000003446 0.000055085 14 1 0.000013371 -0.000001787 -0.000027738 15 8 -0.000080255 -0.000205047 -0.000467195 16 16 0.000655019 -0.000003804 0.000202778 17 8 -0.000286494 0.000378834 0.000719405 18 1 0.000004268 -0.000006377 -0.000022151 19 1 -0.000013415 -0.000047234 -0.000056537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719405 RMS 0.000190608 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028171703 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 12.11254 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.974110 -1.069283 -0.197909 2 6 0 -1.693447 -1.558201 0.068317 3 6 0 -0.633927 -0.666345 0.295304 4 6 0 -0.872062 0.722540 0.251935 5 6 0 -2.157647 1.204149 -0.019408 6 6 0 -3.207763 0.309646 -0.241423 7 1 0 0.853654 -2.240623 0.399770 8 1 0 -3.794015 -1.764734 -0.373463 9 1 0 -1.519217 -2.631885 0.102132 10 6 0 0.735253 -1.156702 0.579282 11 6 0 0.292929 1.652770 0.441447 12 1 0 -2.340354 2.277275 -0.062669 13 1 0 -4.207231 0.686042 -0.452248 14 1 0 0.684353 1.636002 1.476439 15 8 0 1.334085 1.290087 -0.472537 16 16 0 1.970795 -0.271175 -0.464033 17 8 0 3.195511 -0.304264 0.334105 18 1 0 0.071784 2.701033 0.155852 19 1 0 0.991865 -1.021334 1.651300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396430 0.000000 3 C 2.425299 1.403393 0.000000 4 C 2.798499 2.431084 1.409820 0.000000 5 C 2.422182 2.802455 2.433006 1.399394 0.000000 6 C 1.399261 2.424447 2.804508 2.422681 1.397201 7 H 4.047349 2.657684 2.168446 3.432242 4.594572 8 H 1.089364 2.156434 3.411724 3.887861 3.408419 9 H 2.156030 1.088254 2.164347 3.419564 3.890697 10 C 3.790917 2.514135 1.481806 2.494428 3.781656 11 C 4.300220 3.794107 2.501742 1.502813 2.533569 12 H 3.408722 3.891853 3.421248 2.161494 1.089428 13 H 2.160194 3.409798 3.893107 3.408894 2.157911 14 H 4.848336 4.223704 2.904091 2.180883 3.240527 15 O 4.919613 4.191804 2.879284 2.390408 3.522060 16 S 5.015964 3.920014 2.741775 3.095467 4.406621 17 O 6.239593 5.054197 3.846713 4.195977 5.572843 18 H 4.859826 4.611375 3.443358 2.194200 2.691049 19 H 4.376166 3.163062 2.146611 2.910935 4.202792 6 7 8 9 10 6 C 0.000000 7 H 4.838399 0.000000 8 H 2.159671 4.735523 0.000000 9 H 3.409079 2.423260 2.480493 0.000000 10 C 4.286153 1.105046 4.668157 2.736142 0.000000 11 C 3.811186 3.933784 5.389482 4.664469 2.847416 12 H 2.157757 5.552201 4.306688 4.980088 4.654424 13 H 1.088603 5.907948 2.486616 4.305972 5.374747 14 H 4.456325 4.026922 5.919706 4.995928 2.933714 15 O 4.652210 3.668466 5.969853 4.883999 2.729780 16 S 5.215781 2.423404 5.955834 4.251315 1.843699 17 O 6.458330 3.039423 7.175450 5.263106 2.615268 18 H 4.078234 5.009070 5.930232 5.565446 3.937208 19 H 4.794870 1.752739 5.249471 3.361447 1.110584 11 12 13 14 15 11 C 0.000000 12 H 2.752875 0.000000 13 H 4.688784 2.483752 0.000000 14 H 1.106663 3.453829 5.343205 0.000000 15 O 1.432100 3.826752 5.574178 2.083343 0.000000 16 S 2.708633 5.024112 6.251752 3.009600 1.686123 17 O 3.502354 6.121076 7.509969 3.372755 2.580219 18 H 1.108750 2.458807 4.768642 1.803741 1.994754 19 H 3.017132 4.992213 5.862648 2.680779 3.157605 16 17 18 19 16 S 0.000000 17 O 1.462206 0.000000 18 H 3.581134 4.338347 0.000000 19 H 2.448608 2.665567 4.115694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3959380 0.6950899 0.5715123 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 341.0613703910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000130 -0.000157 -0.000253 Rot= 1.000000 -0.000227 -0.000112 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) = -0.784291861445E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=7.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-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 -0.000086202 0.000064100 0.000137920 2 6 -0.000096500 0.000022019 -0.000149216 3 6 -0.000009055 -0.000037933 -0.000219940 4 6 -0.000005804 -0.000031038 -0.000079123 5 6 -0.000004347 0.000005701 0.000210452 6 6 -0.000082630 0.000063162 0.000325919 7 1 -0.000008003 0.000021309 -0.000052748 8 1 -0.000008046 0.000009044 0.000018449 9 1 -0.000012254 0.000007294 -0.000025027 10 6 0.000005391 -0.000170873 -0.000343953 11 6 0.000049556 -0.000057257 -0.000226245 12 1 0.000004312 -0.000004085 0.000029515 13 1 0.000006920 0.000002335 0.000050808 14 1 0.000011923 -0.000001092 -0.000025790 15 8 -0.000066385 -0.000189320 -0.000423293 16 16 0.000599363 -0.000001891 0.000201879 17 8 -0.000289098 0.000348644 0.000647515 18 1 0.000003885 -0.000006001 -0.000021029 19 1 -0.000013026 -0.000044116 -0.000056093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647515 RMS 0.000174927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031202119 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 12.38195 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977841 -1.067173 -0.193204 2 6 0 -1.695944 -1.557889 0.063303 3 6 0 -0.634121 -0.667837 0.287532 4 6 0 -0.871356 0.721264 0.249307 5 6 0 -2.158370 1.204792 -0.012206 6 6 0 -3.210784 0.312093 -0.230047 7 1 0 0.850874 -2.244828 0.376544 8 1 0 -3.799340 -1.761389 -0.366125 9 1 0 -1.522471 -2.631846 0.092207 10 6 0 0.734601 -1.162447 0.566886 11 6 0 0.294744 1.651061 0.433606 12 1 0 -2.340340 2.278223 -0.050819 13 1 0 -4.211374 0.690026 -0.432581 14 1 0 0.689714 1.635869 1.467266 15 8 0 1.332145 1.285599 -0.483696 16 16 0 1.977455 -0.271187 -0.462584 17 8 0 3.191083 -0.295253 0.353075 18 1 0 0.073225 2.698938 0.146942 19 1 0 0.989138 -1.038514 1.640997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396373 0.000000 3 C 2.425613 1.403546 0.000000 4 C 2.798500 2.430860 1.409731 0.000000 5 C 2.422007 2.802132 2.433088 1.399498 0.000000 6 C 1.399284 2.424382 2.804878 2.422834 1.397118 7 H 4.046053 2.656367 2.167956 3.432195 4.594187 8 H 1.089357 2.156407 3.411998 3.887854 3.408265 9 H 2.155867 1.088261 2.164405 3.419353 3.890381 10 C 3.790652 2.513468 1.481917 2.495660 3.782651 11 C 4.300174 3.794380 2.502282 1.502756 2.532917 12 H 3.408571 3.891533 3.421248 2.161508 1.089431 13 H 2.160244 3.409752 3.893468 3.409057 2.157898 14 H 4.849181 4.226413 2.907125 2.181024 3.238248 15 O 4.918933 4.189744 2.876961 2.389808 3.523142 16 S 5.026044 3.927597 2.745967 3.099592 4.414340 17 O 6.240986 5.055814 3.843865 4.188971 5.567783 18 H 4.858837 4.610589 3.443150 2.194062 2.690319 19 H 4.370588 3.157299 2.145749 2.914628 4.203845 6 7 8 9 10 6 C 0.000000 7 H 4.837650 0.000000 8 H 2.159686 4.733895 0.000000 9 H 3.408963 2.421445 2.480302 0.000000 10 C 4.286658 1.105124 4.667533 2.734745 0.000000 11 C 3.810773 3.935796 5.389425 4.664988 2.850801 12 H 2.157652 5.551980 4.306572 4.979774 4.655646 13 H 1.088593 5.907149 2.486689 4.305861 5.375245 14 H 4.455013 4.034285 5.920666 4.999794 2.939944 15 O 4.652983 3.665454 5.969095 4.881278 2.730148 16 S 5.226098 2.422515 5.966688 4.257932 1.843594 17 O 6.456996 3.045977 7.178636 5.267382 2.613817 18 H 4.077237 5.009818 5.929124 5.564755 3.940059 19 H 4.792107 1.753041 5.242195 3.353451 1.110794 11 12 13 14 15 11 C 0.000000 12 H 2.751666 0.000000 13 H 4.688173 2.483723 0.000000 14 H 1.106656 3.449410 5.340852 0.000000 15 O 1.432203 3.828816 5.575654 2.083665 0.000000 16 S 2.707344 5.031143 6.263101 3.003242 1.685364 17 O 3.490473 6.114127 7.508954 3.350746 2.579715 18 H 1.108735 2.457928 4.767533 1.803727 1.995022 19 H 3.028827 4.994839 5.859429 2.696695 3.167567 16 17 18 19 16 S 0.000000 17 O 1.462454 0.000000 18 H 3.580399 4.327667 0.000000 19 H 2.447574 2.657017 4.127911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4001111 0.6942967 0.5709614 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 341.0591471106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 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) = -0.785166294511E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.35D-03 Max=7.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-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 -0.000073865 0.000057785 0.000127643 2 6 -0.000089246 0.000021461 -0.000134518 3 6 -0.000007308 -0.000034347 -0.000200188 4 6 -0.000005781 -0.000027904 -0.000074247 5 6 0.000001352 0.000002634 0.000190851 6 6 -0.000070421 0.000055538 0.000297444 7 1 -0.000007399 0.000023925 -0.000048162 8 1 -0.000006612 0.000008243 0.000017105 9 1 -0.000011571 0.000007307 -0.000022605 10 6 0.000007833 -0.000157895 -0.000315454 11 6 0.000044705 -0.000051294 -0.000208799 12 1 0.000004720 -0.000004429 0.000026767 13 1 0.000008387 0.000001273 0.000046532 14 1 0.000010462 -0.000000485 -0.000023766 15 8 -0.000052976 -0.000172864 -0.000379673 16 16 0.000545614 0.000000372 0.000200031 17 8 -0.000288712 0.000317260 0.000576658 18 1 0.000003488 -0.000005632 -0.000019787 19 1 -0.000012669 -0.000040948 -0.000055833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576658 RMS 0.000159446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034886686 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 12.65136 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981484 -1.065093 -0.188412 2 6 0 -1.698416 -1.557575 0.058355 3 6 0 -0.634285 -0.669326 0.279736 4 6 0 -0.870575 0.719976 0.246598 5 6 0 -2.158961 1.205389 -0.005049 6 6 0 -3.213655 0.314486 -0.218640 7 1 0 0.848099 -2.248916 0.352893 8 1 0 -3.804571 -1.758080 -0.358644 9 1 0 -1.525741 -2.631788 0.082394 10 6 0 0.733966 -1.168239 0.554333 11 6 0 0.296558 1.649411 0.425659 12 1 0 -2.340159 2.279110 -0.039047 13 1 0 -4.215308 0.693931 -0.412867 14 1 0 0.694925 1.635973 1.458039 15 8 0 1.330387 1.281140 -0.494700 16 16 0 1.984024 -0.271164 -0.461059 17 8 0 3.186251 -0.286243 0.371959 18 1 0 0.074630 2.696846 0.137747 19 1 0 0.986402 -1.056018 1.630441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396315 0.000000 3 C 2.425930 1.403699 0.000000 4 C 2.798507 2.430637 1.409642 0.000000 5 C 2.421829 2.801802 2.433166 1.399604 0.000000 6 C 1.399306 2.424313 2.805248 2.422992 1.397036 7 H 4.044769 2.655079 2.167468 3.432121 4.593773 8 H 1.089349 2.156381 3.412276 3.887854 3.408109 9 H 2.155704 1.088268 2.164462 3.419142 3.890057 10 C 3.790366 2.512779 1.482035 2.496919 3.783655 11 C 4.300137 3.794680 2.502859 1.502702 2.532240 12 H 3.408416 3.891205 3.421243 2.161521 1.089434 13 H 2.160293 3.409703 3.893828 3.409225 2.157885 14 H 4.850005 4.229178 2.910258 2.181154 3.235845 15 O 4.918420 4.187819 2.874719 2.389280 3.524350 16 S 5.035963 3.935100 2.750064 3.103525 4.421818 17 O 6.241921 5.057135 3.840802 4.181630 5.562229 18 H 4.857818 4.609783 3.442940 2.193918 2.689566 19 H 4.364909 3.151390 2.144892 2.918482 4.205008 6 7 8 9 10 6 C 0.000000 7 H 4.836892 0.000000 8 H 2.159702 4.732287 0.000000 9 H 3.408843 2.419686 2.480110 0.000000 10 C 4.287152 1.105200 4.666879 2.733309 0.000000 11 C 3.810347 3.937822 5.389377 4.665541 2.854301 12 H 2.157544 5.551723 4.306454 4.979453 4.656883 13 H 1.088582 5.906338 2.486765 4.305748 5.375729 14 H 4.453603 4.041927 5.921604 5.003753 2.946491 15 O 4.653917 3.662282 5.968514 4.878680 2.730503 16 S 5.236183 2.421641 5.977394 4.264544 1.843478 17 O 6.455113 3.052770 7.181343 5.271461 2.612447 18 H 4.076208 5.010499 5.927982 5.564045 3.942987 19 H 4.789349 1.753358 5.234766 3.345201 1.111002 11 12 13 14 15 11 C 0.000000 12 H 2.750410 0.000000 13 H 4.687538 2.483691 0.000000 14 H 1.106655 3.444798 5.338364 0.000000 15 O 1.432301 3.830988 5.577297 2.083964 0.000000 16 S 2.705996 5.037911 6.274189 2.996979 1.684643 17 O 3.478500 6.106650 7.507315 3.328842 2.579151 18 H 1.108722 2.457024 4.766384 1.803715 1.995279 19 H 3.040843 4.997627 5.856212 2.713208 3.177556 16 17 18 19 16 S 0.000000 17 O 1.462702 0.000000 18 H 3.579585 4.316927 0.000000 19 H 2.446552 2.648711 4.140464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039892 0.6935529 0.5704523 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 341.0581758665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000124 -0.000159 -0.000270 Rot= 1.000000 -0.000227 -0.000113 0.000045 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) = -0.785958472752E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.54D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-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 -0.000062191 0.000051432 0.000117708 2 6 -0.000082274 0.000020880 -0.000119775 3 6 -0.000005750 -0.000030909 -0.000180678 4 6 -0.000006216 -0.000024765 -0.000069440 5 6 0.000006238 -0.000000279 0.000171042 6 6 -0.000059114 0.000048238 0.000269009 7 1 -0.000006812 0.000026687 -0.000043477 8 1 -0.000005210 0.000007457 0.000015830 9 1 -0.000010888 0.000007265 -0.000020172 10 6 0.000010175 -0.000144879 -0.000286976 11 6 0.000039678 -0.000045511 -0.000190899 12 1 0.000005036 -0.000004712 0.000023990 13 1 0.000009744 0.000000265 0.000042258 14 1 0.000009022 0.000000033 -0.000021693 15 8 -0.000040374 -0.000156037 -0.000336842 16 16 0.000493611 0.000002684 0.000197241 17 8 -0.000285429 0.000285134 0.000507031 18 1 0.000003090 -0.000005272 -0.000018429 19 1 -0.000012336 -0.000037711 -0.000055727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507031 RMS 0.000144220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039407749 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 12.92078 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985044 -1.063048 -0.183512 2 6 0 -1.700866 -1.557262 0.053493 3 6 0 -0.634421 -0.670810 0.271910 4 6 0 -0.869722 0.718678 0.243793 5 6 0 -2.159422 1.205938 0.002043 6 6 0 -3.216381 0.316821 -0.207204 7 1 0 0.845329 -2.252871 0.328775 8 1 0 -3.809716 -1.754813 -0.350976 9 1 0 -1.529031 -2.631714 0.072726 10 6 0 0.733346 -1.174076 0.541603 11 6 0 0.298365 1.647824 0.417610 12 1 0 -2.339813 2.279934 -0.027391 13 1 0 -4.219037 0.697751 -0.393113 14 1 0 0.699962 1.636318 1.448767 15 8 0 1.328823 1.276730 -0.505531 16 16 0 1.990506 -0.271096 -0.459456 17 8 0 3.181020 -0.277263 0.390755 18 1 0 0.075988 2.694760 0.128272 19 1 0 0.983656 -1.073864 1.619605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396256 0.000000 3 C 2.426250 1.403855 0.000000 4 C 2.798522 2.430415 1.409551 0.000000 5 C 2.421648 2.801463 2.433237 1.399711 0.000000 6 C 1.399327 2.424239 2.805616 2.423158 1.396952 7 H 4.043498 2.653820 2.166981 3.432014 4.593326 8 H 1.089342 2.156355 3.412557 3.887861 3.407952 9 H 2.155539 1.088276 2.164520 3.418929 3.889726 10 C 3.790059 2.512065 1.482159 2.498206 3.784666 11 C 4.300111 3.795008 2.503475 1.502649 2.531537 12 H 3.408259 3.890870 3.421233 2.161534 1.089438 13 H 2.160343 3.409651 3.894186 3.409398 2.157873 14 H 4.850792 4.231988 2.913488 2.181269 3.233314 15 O 4.918100 4.186053 2.872570 2.388831 3.525691 16 S 5.045734 3.942533 2.754071 3.107268 4.429053 17 O 6.242402 5.058157 3.837524 4.173968 5.556195 18 H 4.856774 4.608958 3.442728 2.193768 2.688789 19 H 4.359121 3.145321 2.144040 2.922512 4.206299 6 7 8 9 10 6 C 0.000000 7 H 4.836122 0.000000 8 H 2.159719 4.730704 0.000000 9 H 3.408720 2.417989 2.479919 0.000000 10 C 4.287636 1.105276 4.666193 2.731832 0.000000 11 C 3.809908 3.939858 5.389341 4.666130 2.857919 12 H 2.157433 5.551423 4.306334 4.979125 4.658137 13 H 1.088572 5.905513 2.486843 4.305633 5.376199 14 H 4.452085 4.049852 5.922503 5.007794 2.953366 15 O 4.655030 3.658950 5.968142 4.876233 2.730848 16 S 5.246041 2.420778 5.987967 4.271168 1.843351 17 O 6.452691 3.059791 7.183571 5.275335 2.611156 18 H 4.075148 5.011101 5.926810 5.563318 3.945992 19 H 4.786601 1.753691 5.227168 3.336664 1.111210 11 12 13 14 15 11 C 0.000000 12 H 2.749104 0.000000 13 H 4.686878 2.483654 0.000000 14 H 1.106661 3.439988 5.335727 0.000000 15 O 1.432391 3.833266 5.579122 2.084239 0.000000 16 S 2.704596 5.044412 6.285020 2.990827 1.683958 17 O 3.466465 6.098663 7.505060 3.307087 2.578537 18 H 1.108712 2.456096 4.765199 1.803705 1.995522 19 H 3.053196 5.000601 5.853004 2.730340 3.187576 16 17 18 19 16 S 0.000000 17 O 1.462949 0.000000 18 H 3.578702 4.306163 0.000000 19 H 2.445543 2.640654 4.153368 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4075661 0.6928567 0.5699824 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 341.0582722076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 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) = -0.786669296523E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.28D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-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 -0.000051103 0.000045116 0.000107855 2 6 -0.000075505 0.000020290 -0.000105199 3 6 -0.000004358 -0.000027624 -0.000161356 4 6 -0.000007059 -0.000021602 -0.000064513 5 6 0.000010344 -0.000002993 0.000151323 6 6 -0.000048672 0.000041308 0.000240697 7 1 -0.000006241 0.000029585 -0.000038661 8 1 -0.000003837 0.000006691 0.000014581 9 1 -0.000010197 0.000007182 -0.000017759 10 6 0.000012427 -0.000131850 -0.000258398 11 6 0.000034588 -0.000039950 -0.000172630 12 1 0.000005262 -0.000004937 0.000021223 13 1 0.000010986 -0.000000681 0.000037999 14 1 0.000007629 0.000000459 -0.000019602 15 8 -0.000028839 -0.000139152 -0.000295200 16 16 0.000443308 0.000004768 0.000193561 17 8 -0.000279411 0.000252708 0.000438799 18 1 0.000002702 -0.000004928 -0.000016962 19 1 -0.000012025 -0.000034387 -0.000055757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443308 RMS 0.000129312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.045040722 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 13.19019 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988525 -1.061042 -0.178486 2 6 0 -1.703297 -1.556951 0.048731 3 6 0 -0.634530 -0.672290 0.264052 4 6 0 -0.868801 0.717370 0.240884 5 6 0 -2.159756 1.206438 0.009052 6 6 0 -3.218962 0.319093 -0.195746 7 1 0 0.842564 -2.256677 0.304156 8 1 0 -3.814776 -1.751597 -0.343084 9 1 0 -1.532342 -2.631626 0.063234 10 6 0 0.732742 -1.179955 0.528677 11 6 0 0.300158 1.646305 0.409462 12 1 0 -2.339304 2.280694 -0.015881 13 1 0 -4.222560 0.701481 -0.373329 14 1 0 0.704807 1.636905 1.439461 15 8 0 1.327462 1.272384 -0.516176 16 16 0 1.996903 -0.270978 -0.457776 17 8 0 3.175391 -0.268339 0.409460 18 1 0 0.077291 2.692684 0.118521 19 1 0 0.980902 -1.092072 1.608463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396196 0.000000 3 C 2.426573 1.404012 0.000000 4 C 2.798544 2.430194 1.409459 0.000000 5 C 2.421466 2.801116 2.433302 1.399821 0.000000 6 C 1.399348 2.424160 2.805983 2.423329 1.396868 7 H 4.042242 2.652595 2.166494 3.431869 4.592840 8 H 1.089334 2.156328 3.412841 3.887877 3.407794 9 H 2.155373 1.088284 2.164577 3.418717 3.889386 10 C 3.789728 2.511326 1.482289 2.499521 3.785687 11 C 4.300098 3.795366 2.504129 1.502599 2.530808 12 H 3.408098 3.890527 3.421217 2.161548 1.089442 13 H 2.160392 3.409595 3.894542 3.409576 2.157859 14 H 4.851533 4.234833 2.916811 2.181370 3.230649 15 O 4.917993 4.184466 2.870527 2.388462 3.527167 16 S 5.055363 3.949906 2.757993 3.110823 4.436046 17 O 6.242428 5.058877 3.834034 4.165997 5.549693 18 H 4.855708 4.608119 3.442516 2.193611 2.687990 19 H 4.353217 3.139076 2.143194 2.926731 4.207731 6 7 8 9 10 6 C 0.000000 7 H 4.835337 0.000000 8 H 2.159736 4.729148 0.000000 9 H 3.408593 2.416362 2.479728 0.000000 10 C 4.288111 1.105351 4.665475 2.730310 0.000000 11 C 3.809458 3.941897 5.389317 4.666757 2.861657 12 H 2.157319 5.551075 4.306210 4.978789 4.659410 13 H 1.088561 5.904672 2.486924 4.305515 5.376656 14 H 4.450448 4.058062 5.923347 5.011905 2.960575 15 O 4.656330 3.655454 5.968001 4.873960 2.731186 16 S 5.255673 2.419925 5.998417 4.277813 1.843213 17 O 6.449736 3.067028 7.185319 5.278991 2.609941 18 H 4.074062 5.011614 5.925614 5.562577 3.949073 19 H 4.783870 1.754040 5.219390 3.327815 1.111416 11 12 13 14 15 11 C 0.000000 12 H 2.747749 0.000000 13 H 4.686196 2.483614 0.000000 14 H 1.106673 3.434982 5.332933 0.000000 15 O 1.432473 3.835643 5.581136 2.084488 0.000000 16 S 2.703150 5.050643 6.295596 2.984801 1.683309 17 O 3.454392 6.090184 7.502199 3.285519 2.577881 18 H 1.108705 2.455144 4.763982 1.803699 1.995751 19 H 3.065896 5.003780 5.849816 2.748109 3.197632 16 17 18 19 16 S 0.000000 17 O 1.463195 0.000000 18 H 3.577754 4.295408 0.000000 19 H 2.444545 2.632855 4.166632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4108353 0.6922069 0.5695500 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 341.0592891699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000227 -0.000114 0.000045 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) = -0.787299906507E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.28D-09 Max=5.51D-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 -0.000040547 0.000038896 0.000097896 2 6 -0.000068913 0.000019700 -0.000090979 3 6 -0.000003096 -0.000024473 -0.000142195 4 6 -0.000008246 -0.000018444 -0.000059329 5 6 0.000013679 -0.000005473 0.000131937 6 6 -0.000039057 0.000034800 0.000212612 7 1 -0.000005688 0.000032602 -0.000033694 8 1 -0.000002492 0.000005950 0.000013320 9 1 -0.000009498 0.000007058 -0.000015403 10 6 0.000014586 -0.000118853 -0.000229636 11 6 0.000029525 -0.000034658 -0.000154084 12 1 0.000005401 -0.000005106 0.000018501 13 1 0.000012111 -0.000001562 0.000033770 14 1 0.000006306 0.000000792 -0.000017520 15 8 -0.000018550 -0.000122476 -0.000255068 16 16 0.000394680 0.000006411 0.000189022 17 8 -0.000270803 0.000220400 0.000372151 18 1 0.000002334 -0.000004603 -0.000015397 19 1 -0.000011733 -0.000030964 -0.000055906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394680 RMS 0.000114789 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.052176883 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 13.45960 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991925 -1.059081 -0.173319 2 6 0 -1.705707 -1.556644 0.044086 3 6 0 -0.634613 -0.673761 0.256159 4 6 0 -0.867814 0.716055 0.237863 5 6 0 -2.159966 1.206888 0.015965 6 6 0 -3.221400 0.321300 -0.184269 7 1 0 0.839803 -2.260316 0.279010 8 1 0 -3.819753 -1.748438 -0.334942 9 1 0 -1.535671 -2.631527 0.053944 10 6 0 0.732153 -1.185872 0.515542 11 6 0 0.301930 1.644856 0.401221 12 1 0 -2.338637 2.281389 -0.004544 13 1 0 -4.225879 0.705116 -0.353528 14 1 0 0.709446 1.637736 1.430127 15 8 0 1.326310 1.268115 -0.526626 16 16 0 2.003218 -0.270805 -0.456018 17 8 0 3.169368 -0.259495 0.428071 18 1 0 0.078530 2.690622 0.108501 19 1 0 0.978142 -1.110653 1.596990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396135 0.000000 3 C 2.426900 1.404172 0.000000 4 C 2.798576 2.429974 1.409364 0.000000 5 C 2.421281 2.800760 2.433360 1.399933 0.000000 6 C 1.399368 2.424077 2.806349 2.423509 1.396783 7 H 4.041003 2.651408 2.166006 3.431681 4.592310 8 H 1.089327 2.156302 3.413129 3.887901 3.407635 9 H 2.155205 1.088293 2.164635 3.418503 3.889038 10 C 3.789375 2.510558 1.482425 2.500865 3.786718 11 C 4.300099 3.795755 2.504823 1.502550 2.530053 12 H 3.407934 3.890175 3.421195 2.161562 1.089447 13 H 2.160442 3.409534 3.894896 3.409760 2.157845 14 H 4.852217 4.237704 2.920225 2.181453 3.227849 15 O 4.918111 4.183073 2.868598 2.388178 3.528778 16 S 5.064854 3.957222 2.761832 3.114191 4.442797 17 O 6.241998 5.059288 3.830332 4.157730 5.542736 18 H 4.854625 4.607268 3.442302 2.193448 2.687172 19 H 4.347192 3.132644 2.142353 2.931150 4.209318 6 7 8 9 10 6 C 0.000000 7 H 4.834536 0.000000 8 H 2.159755 4.727623 0.000000 9 H 3.408462 2.414815 2.479538 0.000000 10 C 4.288576 1.105426 4.664724 2.728739 0.000000 11 C 3.808996 3.943933 5.389308 4.667422 2.865516 12 H 2.157202 5.550673 4.306085 4.978445 4.660701 13 H 1.088550 5.903814 2.487008 4.305396 5.377100 14 H 4.448689 4.066555 5.924127 5.016078 2.968121 15 O 4.657825 3.651789 5.968106 4.871879 2.731518 16 S 5.265080 2.419081 6.008747 4.284484 1.843063 17 O 6.446255 3.074472 7.186581 5.282415 2.608801 18 H 4.072952 5.012025 5.924399 5.561824 3.952228 19 H 4.781164 1.754404 5.211422 3.318630 1.111620 11 12 13 14 15 11 C 0.000000 12 H 2.746345 0.000000 13 H 4.685489 2.483568 0.000000 14 H 1.106693 3.429778 5.329976 0.000000 15 O 1.432546 3.838115 5.583344 2.084712 0.000000 16 S 2.701665 5.056602 6.305916 2.978912 1.682696 17 O 3.442307 6.081231 7.498737 3.264172 2.577190 18 H 1.108701 2.454169 4.762735 1.803696 1.995962 19 H 3.078954 5.007183 5.846655 2.766529 3.207726 16 17 18 19 16 S 0.000000 17 O 1.463438 0.000000 18 H 3.576751 4.284693 0.000000 19 H 2.443557 2.625322 4.180262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137901 0.6916029 0.5691536 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 341.0611137029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 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) = -0.787851685386E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-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 -0.000030517 0.000032845 0.000087692 2 6 -0.000062459 0.000019125 -0.000077276 3 6 -0.000001950 -0.000021475 -0.000123212 4 6 -0.000009731 -0.000015286 -0.000053813 5 6 0.000016291 -0.000007696 0.000113100 6 6 -0.000030254 0.000028730 0.000184865 7 1 -0.000005153 0.000035718 -0.000028561 8 1 -0.000001178 0.000005243 0.000012025 9 1 -0.000008788 0.000006903 -0.000013129 10 6 0.000016646 -0.000105945 -0.000200648 11 6 0.000024574 -0.000029670 -0.000135369 12 1 0.000005455 -0.000005221 0.000015857 13 1 0.000013116 -0.000002372 0.000029589 14 1 0.000005064 0.000001032 -0.000015469 15 8 -0.000009631 -0.000106241 -0.000216684 16 16 0.000347754 0.000007450 0.000183664 17 8 -0.000259776 0.000188595 0.000307271 18 1 0.000001994 -0.000004302 -0.000013745 19 1 -0.000011459 -0.000027435 -0.000056157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347754 RMS 0.000100734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.061401966 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 13.72901 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995244 -1.057168 -0.168001 2 6 0 -1.708095 -1.556343 0.039570 3 6 0 -0.634669 -0.675223 0.248234 4 6 0 -0.866764 0.714735 0.234726 5 6 0 -2.160054 1.207288 0.022768 6 6 0 -3.223695 0.323439 -0.172782 7 1 0 0.837047 -2.263769 0.253313 8 1 0 -3.824643 -1.745342 -0.326532 9 1 0 -1.539017 -2.631418 0.044882 10 6 0 0.731581 -1.191822 0.502187 11 6 0 0.303677 1.643482 0.392889 12 1 0 -2.337815 2.282020 0.006600 13 1 0 -4.228994 0.708652 -0.333723 14 1 0 0.713869 1.638813 1.420774 15 8 0 1.325368 1.263936 -0.536875 16 16 0 2.009449 -0.270573 -0.454182 17 8 0 3.162956 -0.250754 0.446586 18 1 0 0.079700 2.688575 0.098219 19 1 0 0.975379 -1.129617 1.585164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396071 0.000000 3 C 2.427230 1.404335 0.000000 4 C 2.798617 2.429757 1.409267 0.000000 5 C 2.421094 2.800394 2.433410 1.400048 0.000000 6 C 1.399388 2.423988 2.806713 2.423695 1.396697 7 H 4.039783 2.650261 2.165515 3.431443 4.591732 8 H 1.089320 2.156276 3.413421 3.887934 3.407475 9 H 2.155036 1.088302 2.164693 3.418290 3.888681 10 C 3.788998 2.509763 1.482567 2.502239 3.787760 11 C 4.300115 3.796175 2.505556 1.502505 2.529274 12 H 3.407767 3.889815 3.421166 2.161577 1.089453 13 H 2.160492 3.409470 3.895248 3.409950 2.157831 14 H 4.852838 4.240596 2.923725 2.181521 3.224914 15 O 4.918463 4.181885 2.866789 2.387977 3.530521 16 S 5.074207 3.964483 2.765590 3.117375 4.449305 17 O 6.241109 5.059383 3.826418 4.149180 5.535336 18 H 4.853529 4.606407 3.442087 2.193280 2.686337 19 H 4.341046 3.126018 2.141521 2.935780 4.211074 6 7 8 9 10 6 C 0.000000 7 H 4.833718 0.000000 8 H 2.159775 4.726133 0.000000 9 H 3.408328 2.413356 2.479348 0.000000 10 C 4.289033 1.105501 4.663939 2.727119 0.000000 11 C 3.808524 3.945957 5.389315 4.668126 2.869494 12 H 2.157082 5.550208 4.305958 4.978094 4.662014 13 H 1.088539 5.902937 2.487094 4.305274 5.377532 14 H 4.446802 4.075326 5.924835 5.020303 2.976005 15 O 4.659515 3.647952 5.968468 4.870002 2.731845 16 S 5.274261 2.418245 6.018958 4.291184 1.842902 17 O 6.442253 3.082115 7.187352 5.285591 2.607735 18 H 4.071822 5.012319 5.923168 5.561063 3.955454 19 H 4.778490 1.754784 5.203259 3.309088 1.111822 11 12 13 14 15 11 C 0.000000 12 H 2.744892 0.000000 13 H 4.684760 2.483518 0.000000 14 H 1.106719 3.424381 5.326853 0.000000 15 O 1.432610 3.840673 5.585745 2.084911 0.000000 16 S 2.700147 5.062287 6.315977 2.973170 1.682118 17 O 3.430232 6.071821 7.494682 3.243074 2.576472 18 H 1.108700 2.453174 4.761461 1.803698 1.996154 19 H 3.092374 5.010826 5.843531 2.785608 3.217862 16 17 18 19 16 S 0.000000 17 O 1.463678 0.000000 18 H 3.575700 4.274048 0.000000 19 H 2.442579 2.618063 4.194262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4164246 0.6910442 0.5687924 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 341.0636634336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000116 -0.000166 -0.000306 Rot= 1.000000 -0.000226 -0.000116 0.000044 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) = -0.788326254807E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-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 -0.000021020 0.000027031 0.000077166 2 6 -0.000056134 0.000018570 -0.000064229 3 6 -0.000000903 -0.000018649 -0.000104452 4 6 -0.000011466 -0.000012144 -0.000047933 5 6 0.000018223 -0.000009644 0.000094987 6 6 -0.000022250 0.000023110 0.000157575 7 1 -0.000004640 0.000038913 -0.000023258 8 1 0.000000098 0.000004572 0.000010681 9 1 -0.000008069 0.000006723 -0.000010961 10 6 0.000018603 -0.000093192 -0.000171441 11 6 0.000019799 -0.000025024 -0.000116595 12 1 0.000005432 -0.000005289 0.000013318 13 1 0.000013998 -0.000003111 0.000025473 14 1 0.000003915 0.000001179 -0.000013470 15 8 -0.000002145 -0.000090638 -0.000180227 16 16 0.000302582 0.000007790 0.000177537 17 8 -0.000246507 0.000157626 0.000244340 18 1 0.000001688 -0.000004029 -0.000012019 19 1 -0.000011204 -0.000023795 -0.000056492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302582 RMS 0.000087244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073625955 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 13.99842 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998478 -1.055306 -0.162527 2 6 0 -1.710459 -1.556049 0.035195 3 6 0 -0.634700 -0.676672 0.240281 4 6 0 -0.865654 0.713411 0.231474 5 6 0 -2.160024 1.207639 0.029454 6 6 0 -3.225847 0.325507 -0.161291 7 1 0 0.834296 -2.267016 0.227051 8 1 0 -3.829440 -1.742315 -0.317840 9 1 0 -1.542373 -2.631302 0.036066 10 6 0 0.731025 -1.197799 0.488604 11 6 0 0.305396 1.642186 0.384473 12 1 0 -2.336844 2.282587 0.017534 13 1 0 -4.231904 0.712087 -0.313930 14 1 0 0.718072 1.640137 1.411407 15 8 0 1.324639 1.259854 -0.546919 16 16 0 2.015596 -0.270281 -0.452267 17 8 0 3.156156 -0.242135 0.465000 18 1 0 0.080796 2.686548 0.087682 19 1 0 0.972617 -1.148967 1.572966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396005 0.000000 3 C 2.427564 1.404500 0.000000 4 C 2.798667 2.429541 1.409166 0.000000 5 C 2.420905 2.800019 2.433452 1.400166 0.000000 6 C 1.399408 2.423893 2.807074 2.423890 1.396610 7 H 4.038585 2.649162 2.165021 3.431151 4.591102 8 H 1.089312 2.156249 3.413716 3.887977 3.407315 9 H 2.154865 1.088312 2.164752 3.418075 3.888316 10 C 3.788598 2.508938 1.482714 2.503642 3.788814 11 C 4.300147 3.796627 2.506327 1.502461 2.528471 12 H 3.407597 3.889447 3.421130 2.161593 1.089460 13 H 2.160541 3.409400 3.895597 3.410147 2.157816 14 H 4.853393 4.243504 2.927308 2.181571 3.221844 15 O 4.919052 4.180907 2.865105 2.387861 3.532394 16 S 5.083420 3.971688 2.769268 3.120377 4.455569 17 O 6.239757 5.059155 3.822292 4.140358 5.527505 18 H 4.852423 4.605537 3.441870 2.193105 2.685486 19 H 4.334779 3.119191 2.140696 2.940629 4.213010 6 7 8 9 10 6 C 0.000000 7 H 4.832881 0.000000 8 H 2.159797 4.724685 0.000000 9 H 3.408189 2.411997 2.479158 0.000000 10 C 4.289482 1.105577 4.663121 2.725447 0.000000 11 C 3.808041 3.947958 5.389338 4.668869 2.873590 12 H 2.156958 5.549677 4.305828 4.977734 4.663348 13 H 1.088528 5.902041 2.487183 4.305151 5.377954 14 H 4.444786 4.084366 5.925466 5.024576 2.984227 15 O 4.661398 3.643937 5.969090 4.868339 2.732168 16 S 5.283214 2.417415 6.029047 4.297910 1.842729 17 O 6.437734 3.089951 7.187624 5.288504 2.606744 18 H 4.070674 5.012482 5.921927 5.560294 3.958748 19 H 4.775858 1.755178 5.194898 3.299174 1.112021 11 12 13 14 15 11 C 0.000000 12 H 2.743390 0.000000 13 H 4.684009 2.483464 0.000000 14 H 1.106752 3.418791 5.323563 0.000000 15 O 1.432664 3.843312 5.588336 2.085085 0.000000 16 S 2.698601 5.067700 6.325775 2.967582 1.681574 17 O 3.418185 6.061972 7.490040 3.222250 2.575734 18 H 1.108702 2.452160 4.760165 1.803703 1.996326 19 H 3.106161 5.014725 5.840457 2.805351 3.228041 16 17 18 19 16 S 0.000000 17 O 1.463916 0.000000 18 H 3.574609 4.263495 0.000000 19 H 2.441611 2.611087 4.208633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4187332 0.6905308 0.5684657 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 341.0668821930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6-IRC.chk" B after Tr= -0.000115 -0.000167 -0.000316 Rot= 1.000000 -0.000225 -0.000117 0.000044 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) = -0.788725468778E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.25D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.01D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-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 -0.000012068 0.000021496 0.000066295 2 6 -0.000049955 0.000018044 -0.000051959 3 6 0.000000052 -0.000016001 -0.000085959 4 6 -0.000013398 -0.000009045 -0.000041681 5 6 0.000019518 -0.000011315 0.000077725 6 6 -0.000015044 0.000017955 0.000130852 7 1 -0.000004143 0.000042162 -0.000017781 8 1 0.000001332 0.000003945 0.000009271 9 1 -0.000007343 0.000006523 -0.000008920 10 6 0.000020466 -0.000080659 -0.000142077 11 6 0.000015258 -0.000020756 -0.000097885 12 1 0.000005340 -0.000005314 0.000010892 13 1 0.000014756 -0.000003776 0.000021467 14 1 0.000002860 0.000001231 -0.000011537 15 8 0.000003912 -0.000075856 -0.000145815 16 16 0.000259164 0.000007411 0.000170676 17 8 -0.000231154 0.000127786 0.000183567 18 1 0.000001419 -0.000003786 -0.000010233 19 1 -0.000010973 -0.000020045 -0.000056898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259164 RMS 0.000074441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.090343478 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 14.26783 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001344 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07514 -14.26783 2 -0.07510 -13.99842 3 -0.07506 -13.72901 4 -0.07500 -13.45960 5 -0.07494 -13.19019 6 -0.07487 -12.92078 7 -0.07479 -12.65136 8 -0.07470 -12.38195 9 -0.07461 -12.11254 10 -0.07450 -11.84313 11 -0.07439 -11.57372 12 -0.07427 -11.30432 13 -0.07414 -11.03491 14 -0.07400 -10.76550 15 -0.07386 -10.49610 16 -0.07370 -10.22670 17 -0.07354 -9.95731 18 -0.07336 -9.68793 19 -0.07318 -9.41855 20 -0.07299 -9.14919 21 -0.07279 -8.87983 22 -0.07257 -8.61048 23 -0.07234 -8.34114 24 -0.07210 -8.07181 25 -0.07184 -7.80251 26 -0.07156 -7.53323 27 -0.07126 -7.26400 28 -0.07093 -6.99486 29 -0.07057 -6.72580 30 -0.07016 -6.45683 31 -0.06968 -6.18788 32 -0.06912 -5.91888 33 -0.06847 -5.64984 34 -0.06769 -5.38078 35 -0.06676 -5.11183 36 -0.06565 -4.84313 37 -0.06429 -4.57474 38 -0.06256 -4.30638 39 -0.06034 -4.03807 40 -0.05745 -3.76986 41 -0.05372 -3.50126 42 -0.04904 -3.23221 43 -0.04353 -2.96295 44 -0.03741 -2.69360 45 -0.03097 -2.42422 46 -0.02452 -2.15484 47 -0.01840 -1.88545 48 -0.01291 -1.61606 49 -0.00832 -1.34667 50 -0.00481 -1.07730 51 -0.00239 -0.80794 52 -0.00092 -0.53861 53 -0.00020 -0.26934 54 0.00000 0.00000 55 -0.00014 0.26932 56 -0.00050 0.53863 57 -0.00098 0.80798 58 -0.00151 1.07735 59 -0.00207 1.34672 60 -0.00262 1.61609 61 -0.00315 1.88547 62 -0.00365 2.15485 63 -0.00411 2.42423 64 -0.00454 2.69361 65 -0.00494 2.96300 66 -0.00531 3.23240 67 -0.00564 3.50179 68 -0.00595 3.77119 69 -0.00623 4.04059 70 -0.00649 4.30999 71 -0.00673 4.57940 72 -0.00695 4.84880 73 -0.00716 5.11821 74 -0.00735 5.38761 75 -0.00752 5.65702 76 -0.00768 5.92643 77 -0.00784 6.19584 78 -0.00798 6.46525 79 -0.00811 6.73467 80 -0.00823 7.00408 81 -0.00835 7.27349 82 -0.00846 7.54289 83 -0.00856 7.81230 84 -0.00865 8.08170 85 -0.00874 8.35110 86 -0.00882 8.62050 87 -0.00890 8.88989 88 -0.00897 9.15928 89 -0.00904 9.42866 90 -0.00910 9.69805 91 -0.00917 9.96744 92 -0.00922 10.23683 93 -0.00928 10.50622 94 -0.00933 10.77561 95 -0.00938 11.04500 96 -0.00943 11.31439 97 -0.00948 11.58378 98 -0.00952 11.85317 99 -0.00956 12.12255 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 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 -2.998478 -1.055306 -0.162527 2 6 0 -1.710459 -1.556049 0.035195 3 6 0 -0.634700 -0.676672 0.240281 4 6 0 -0.865654 0.713411 0.231474 5 6 0 -2.160024 1.207639 0.029454 6 6 0 -3.225847 0.325507 -0.161291 7 1 0 0.834296 -2.267016 0.227051 8 1 0 -3.829440 -1.742315 -0.317840 9 1 0 -1.542373 -2.631302 0.036066 10 6 0 0.731025 -1.197799 0.488604 11 6 0 0.305396 1.642186 0.384473 12 1 0 -2.336844 2.282587 0.017534 13 1 0 -4.231904 0.712087 -0.313930 14 1 0 0.718072 1.640137 1.411407 15 8 0 1.324639 1.259854 -0.546919 16 16 0 2.015596 -0.270281 -0.452267 17 8 0 3.156156 -0.242135 0.465000 18 1 0 0.080796 2.686548 0.087682 19 1 0 0.972617 -1.148967 1.572966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396005 0.000000 3 C 2.427564 1.404500 0.000000 4 C 2.798667 2.429541 1.409166 0.000000 5 C 2.420905 2.800019 2.433452 1.400166 0.000000 6 C 1.399408 2.423893 2.807074 2.423890 1.396610 7 H 4.038585 2.649162 2.165021 3.431151 4.591102 8 H 1.089312 2.156249 3.413716 3.887977 3.407315 9 H 2.154865 1.088312 2.164752 3.418075 3.888316 10 C 3.788598 2.508938 1.482714 2.503642 3.788814 11 C 4.300147 3.796627 2.506327 1.502461 2.528471 12 H 3.407597 3.889447 3.421130 2.161593 1.089460 13 H 2.160541 3.409400 3.895597 3.410147 2.157816 14 H 4.853393 4.243504 2.927308 2.181571 3.221844 15 O 4.919052 4.180907 2.865105 2.387861 3.532394 16 S 5.083420 3.971688 2.769268 3.120377 4.455569 17 O 6.239757 5.059155 3.822292 4.140358 5.527505 18 H 4.852423 4.605537 3.441870 2.193105 2.685486 19 H 4.334779 3.119191 2.140696 2.940629 4.213010 6 7 8 9 10 6 C 0.000000 7 H 4.832881 0.000000 8 H 2.159797 4.724685 0.000000 9 H 3.408189 2.411997 2.479158 0.000000 10 C 4.289482 1.105577 4.663121 2.725447 0.000000 11 C 3.808041 3.947958 5.389338 4.668869 2.873590 12 H 2.156958 5.549677 4.305828 4.977734 4.663348 13 H 1.088528 5.902041 2.487183 4.305151 5.377954 14 H 4.444786 4.084366 5.925466 5.024576 2.984227 15 O 4.661398 3.643937 5.969090 4.868339 2.732168 16 S 5.283214 2.417415 6.029047 4.297910 1.842729 17 O 6.437734 3.089951 7.187624 5.288504 2.606744 18 H 4.070674 5.012482 5.921927 5.560294 3.958748 19 H 4.775858 1.755178 5.194898 3.299174 1.112021 11 12 13 14 15 11 C 0.000000 12 H 2.743390 0.000000 13 H 4.684009 2.483464 0.000000 14 H 1.106752 3.418791 5.323563 0.000000 15 O 1.432664 3.843312 5.588336 2.085085 0.000000 16 S 2.698601 5.067700 6.325775 2.967582 1.681574 17 O 3.418185 6.061972 7.490040 3.222250 2.575734 18 H 1.108702 2.452160 4.760165 1.803703 1.996326 19 H 3.106161 5.014725 5.840457 2.805351 3.228041 16 17 18 19 16 S 0.000000 17 O 1.463916 0.000000 18 H 3.574609 4.263495 0.000000 19 H 2.441611 2.611087 4.208633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4187332 0.6905308 0.5684657 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15977 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80671 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61064 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46802 -0.45626 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32606 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01036 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13330 0.15699 Alpha virt. eigenvalues -- 0.16408 0.16873 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19027 0.19522 0.19905 0.20429 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21502 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110841 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206681 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102332 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123446 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167080 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.810693 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853987 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846070 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611404 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018044 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850886 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848979 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863590 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.562125 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779400 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.699641 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845717 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 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.792084 Mulliken charges: 1 1 C -0.110841 2 C -0.206681 3 C 0.093000 4 C -0.102332 5 C -0.123446 6 C -0.167080 7 H 0.189307 8 H 0.146013 9 H 0.153930 10 C -0.611404 11 C -0.018044 12 H 0.149114 13 H 0.151021 14 H 0.136410 15 O -0.562125 16 S 1.220600 17 O -0.699641 18 H 0.154283 19 H 0.207916 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035172 2 C -0.052751 3 C 0.093000 4 C -0.102332 5 C 0.025668 6 C -0.016059 10 C -0.214181 11 C 0.272649 15 O -0.562125 16 S 1.220600 17 O -0.699641 APT charges: 1 1 C -0.110841 2 C -0.206681 3 C 0.093000 4 C -0.102332 5 C -0.123446 6 C -0.167080 7 H 0.189307 8 H 0.146013 9 H 0.153930 10 C -0.611404 11 C -0.018044 12 H 0.149114 13 H 0.151021 14 H 0.136410 15 O -0.562125 16 S 1.220600 17 O -0.699641 18 H 0.154283 19 H 0.207916 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035172 2 C -0.052751 3 C 0.093000 4 C -0.102332 5 C 0.025668 6 C -0.016059 10 C -0.214181 11 C 0.272649 15 O -0.562125 16 S 1.220600 17 O -0.699641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0447 Y= -0.9982 Z= -0.6155 Tot= 4.2113 N-N= 3.410668821930D+02 E-N=-6.103380771534D+02 KE=-3.436847594308D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.390 -5.622 95.104 11.352 -2.402 30.589 This type of calculation cannot be archived. IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 2 hours 54 minutes 25.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 14:32:44 2018.