Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2344. 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 18-Dec-2017 ****************************************** %lindaworkers=:1 %chk=\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk SetLPE: input flags="" SetLPE: new flags=" -nodelist "chws-137"" Will use up to 1 processors via Linda. Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall,phase=(1,2)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1,101=1,102=2/1,23; 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=1,101=1,102=2/23(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=1,101=1,102=2/23(-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 -1.50246 -0.27094 0. C -0.33438 0.01478 -0.66533 C -0.06161 1.3486 -1.19356 C -0.95383 2.37174 -1.02094 H 0.39134 -2.04372 -0.60733 H -2.06925 0.47891 0.53941 C 0.60406 -1.05172 -1.00473 C 1.11133 1.524 -2.04444 H -0.88294 3.29954 -1.57558 C 1.95435 0.49961 -2.31303 C 1.69174 -0.82045 -1.7773 H 1.28509 2.52221 -2.4473 H 2.8373 0.62999 -2.93492 H 2.39596 -1.61555 -2.02274 S -2.88931 0.07056 -1.83553 O -2.64089 -1.0318 -2.70515 O -2.59094 1.48244 -1.99501 H -1.71089 2.39163 -0.2446 H -1.73387 -1.27752 0.3248 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 -1.502463 -0.270936 0.000000 2 6 0 -0.334378 0.014783 -0.665329 3 6 0 -0.061609 1.348604 -1.193562 4 6 0 -0.953833 2.371739 -1.020940 5 1 0 0.391342 -2.043718 -0.607333 6 1 0 -2.069249 0.478907 0.539414 7 6 0 0.604056 -1.051723 -1.004730 8 6 0 1.111335 1.524001 -2.044441 9 1 0 -0.882940 3.299536 -1.575583 10 6 0 1.954348 0.499609 -2.313028 11 6 0 1.691737 -0.820452 -1.777298 12 1 0 1.285094 2.522210 -2.447301 13 1 0 2.837297 0.629994 -2.934918 14 1 0 2.395961 -1.615546 -2.022737 15 16 0 -2.889314 0.070560 -1.835530 16 8 0 -2.640890 -1.031798 -2.705152 17 8 0 -2.590941 1.482435 -1.995007 18 1 0 -1.710893 2.391626 -0.244597 19 1 0 -1.733869 -1.277521 0.324797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374307 0.000000 3 C 2.474583 1.460312 0.000000 4 C 2.885662 2.462808 1.368454 0.000000 5 H 2.664227 2.183451 3.472273 4.634310 0.000000 6 H 1.083734 2.162543 2.791092 2.694749 3.705830 7 C 2.461002 1.460577 2.498067 3.761299 1.089599 8 C 3.772728 2.503952 1.459643 2.455836 3.913092 9 H 3.951524 3.452403 2.150967 1.083264 5.577783 10 C 4.230057 2.861509 2.457250 3.692137 3.438153 11 C 3.696440 2.457485 2.849522 4.214404 2.134532 12 H 4.643428 3.476392 2.182389 2.658936 5.003196 13 H 5.315913 3.948296 3.457221 4.590169 4.306865 14 H 4.593163 3.457641 3.938701 5.303127 2.491023 15 S 2.325757 2.810726 3.168822 3.115296 4.091619 16 O 3.031959 3.252108 3.821506 4.155333 3.823514 17 O 2.870391 3.002353 2.656642 2.102330 4.822179 18 H 2.681885 2.778703 2.169923 1.084548 4.921712 19 H 1.082707 2.146852 3.463871 3.966934 2.443859 6 7 8 9 10 6 H 0.000000 7 C 3.445834 0.000000 8 C 4.229024 2.823594 0.000000 9 H 3.719743 4.633625 2.710993 0.000000 10 C 4.932158 2.437532 1.353584 4.053840 0.000000 11 C 4.604401 1.354030 2.429957 4.862505 1.448631 12 H 4.934285 3.913799 1.090371 2.462620 2.134677 13 H 6.013984 3.397229 2.138023 4.776443 1.087817 14 H 5.557828 2.136623 3.392269 5.925299 2.180177 15 S 2.545508 3.762098 4.261611 3.810432 4.886016 16 O 3.624391 3.663537 4.587792 4.809030 4.859545 17 O 2.775342 4.196500 3.702839 2.528842 4.661195 18 H 2.097996 4.218228 3.457916 1.811444 4.614339 19 H 1.800994 2.698985 4.642952 5.028417 4.870242 11 12 13 14 15 11 C 0.000000 12 H 3.433315 0.000000 13 H 2.180868 2.495513 0.000000 14 H 1.090113 4.305265 2.463595 0.000000 15 S 4.667261 4.879604 5.857960 5.550868 0.000000 16 O 4.435903 5.301963 5.729300 5.116280 1.425886 17 O 4.867445 4.038484 5.574572 5.870898 1.451844 18 H 4.923871 3.720873 5.570207 6.007117 3.050753 19 H 4.045058 5.588973 5.929580 4.762423 2.796317 16 17 18 19 16 O 0.000000 17 O 2.613076 0.000000 18 H 4.317297 2.159872 0.000000 19 H 3.172327 3.705863 3.713136 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575507 0.8108482 0.6889748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0703604267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540825512456E-02 A.U. after 22 cycles NFock= 21 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.81D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56412 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43962 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23313 0.28456 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30519 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529699 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808391 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142064 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.101284 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.838216 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826682 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.243050 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.079208 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852581 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.209105 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.058265 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856489 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846395 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857459 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808465 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621916 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645431 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848900 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826400 Mulliken charges: 1 1 C -0.529699 2 C 0.191609 3 C -0.142064 4 C -0.101284 5 H 0.161784 6 H 0.173318 7 C -0.243050 8 C -0.079208 9 H 0.147419 10 C -0.209105 11 C -0.058265 12 H 0.143511 13 H 0.153605 14 H 0.142541 15 S 1.191535 16 O -0.621916 17 O -0.645431 18 H 0.151100 19 H 0.173600 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182781 2 C 0.191609 3 C -0.142064 4 C 0.197235 7 C -0.081266 8 C 0.064303 10 C -0.055501 11 C 0.084277 15 S 1.191535 16 O -0.621916 17 O -0.645431 APT charges: 1 1 C -0.529699 2 C 0.191609 3 C -0.142064 4 C -0.101284 5 H 0.161784 6 H 0.173318 7 C -0.243050 8 C -0.079208 9 H 0.147419 10 C -0.209105 11 C -0.058265 12 H 0.143511 13 H 0.153605 14 H 0.142541 15 S 1.191535 16 O -0.621916 17 O -0.645431 18 H 0.151100 19 H 0.173600 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.182781 2 C 0.191609 3 C -0.142064 4 C 0.197235 7 C -0.081266 8 C 0.064303 10 C -0.055501 11 C 0.084277 15 S 1.191535 16 O -0.621916 17 O -0.645431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4326 Y= 1.3991 Z= 2.4964 Tot= 2.8942 N-N= 3.410703604267D+02 E-N=-6.107206926744D+02 KE=-3.438872557638D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.500 -5.261 124.263 -19.009 1.584 50.926 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028733 0.000012436 -0.000003882 2 6 0.000022601 0.000005350 -0.000028248 3 6 0.000045458 -0.000038867 0.000012979 4 6 -0.000069691 0.000015345 -0.000019827 5 1 0.000001541 0.000000516 0.000003232 6 1 0.000005494 -0.000002415 0.000002651 7 6 -0.000009349 0.000002795 0.000004426 8 6 -0.000012506 0.000005553 0.000012092 9 1 0.000015263 0.000005799 -0.000007165 10 6 0.000004431 -0.000013432 0.000001295 11 6 0.000004736 0.000007990 -0.000007775 12 1 0.000000132 -0.000000153 0.000000602 13 1 -0.000000854 -0.000000384 -0.000000504 14 1 0.000000342 0.000000255 0.000000415 15 16 -0.000000039 -0.000049885 0.000012951 16 8 0.000000640 0.000000126 0.000000812 17 8 0.000015591 0.000049208 0.000012820 18 1 0.000005468 -0.000000616 0.000009509 19 1 -0.000000526 0.000000378 -0.000006381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069691 RMS 0.000017959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 1 2 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2659 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648458 -0.612169 1.552268 2 6 0 0.531082 -0.325881 0.897379 3 6 0 0.802243 1.003810 0.370133 4 6 0 -0.105240 2.021977 0.533382 5 1 0 1.256892 -2.383540 0.959696 6 1 0 -1.202055 0.135877 2.108500 7 6 0 1.468914 -1.391522 0.562200 8 6 0 1.974193 1.182876 -0.477634 9 1 0 -0.040601 2.945069 -0.030585 10 6 0 2.819679 0.158576 -0.745916 11 6 0 2.557760 -1.160027 -0.210972 12 1 0 2.147996 2.181167 -0.880106 13 1 0 3.702924 0.291064 -1.366822 14 1 0 3.261707 -1.955748 -0.455398 15 16 0 -2.019148 -0.269576 -0.262657 16 8 0 -1.773522 -1.370019 -1.138144 17 8 0 -1.709544 1.146768 -0.421245 18 1 0 -0.842778 2.050889 1.329102 19 1 0 -0.876444 -1.619546 1.877799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379187 0.000000 3 C 2.472522 1.455883 0.000000 4 C 2.876098 2.459642 1.373623 0.000000 5 H 2.668193 2.182806 3.468203 4.630953 0.000000 6 H 1.084175 2.164209 2.791494 2.690980 3.703192 7 C 2.463917 1.458582 2.493784 3.759091 1.089521 8 C 3.771073 2.499916 1.457478 2.459733 3.911491 9 H 3.940667 3.447761 2.153937 1.083668 5.572990 10 C 4.231273 2.858809 2.455613 3.696487 3.437116 11 C 3.699865 2.455944 2.846351 4.215541 2.135347 12 H 4.641048 3.472629 2.181815 2.664651 5.001548 13 H 5.317090 3.945606 3.455282 4.594448 4.306886 14 H 4.596228 3.455833 3.935664 5.304368 2.490940 15 S 2.300024 2.802236 3.159459 3.089974 4.086004 16 O 3.013042 3.247272 3.813729 4.133135 3.822508 17 O 2.848599 2.987954 2.637383 2.061818 4.813503 18 H 2.679449 2.779013 2.173037 1.085342 4.920288 19 H 1.082938 2.148470 3.460209 3.957638 2.444938 6 7 8 9 10 6 H 0.000000 7 C 3.443554 0.000000 8 C 4.227629 2.822072 0.000000 9 H 3.717018 4.629908 2.713774 0.000000 10 C 4.931790 2.436912 1.354995 4.056777 0.000000 11 C 4.603860 1.355349 2.429168 4.861670 1.446886 12 H 4.933338 3.912225 1.090310 2.468844 2.135425 13 H 6.013382 3.397503 2.138807 4.779461 1.087750 14 H 5.556405 2.137280 3.392513 5.924838 2.179485 15 S 2.540554 3.755759 4.254716 3.781858 4.881710 16 O 3.624223 3.661287 4.582457 4.780135 4.856741 17 O 2.771111 4.184814 3.684345 2.484325 4.647127 18 H 2.098527 4.216901 3.457321 1.814330 4.615207 19 H 1.800210 2.698795 4.639802 5.017596 4.868975 11 12 13 14 15 11 C 0.000000 12 H 3.432087 0.000000 13 H 2.180150 2.495432 0.000000 14 H 1.090164 4.305205 2.464453 0.000000 15 S 4.663010 4.873651 5.854537 5.546868 0.000000 16 O 4.434382 5.296773 5.727386 5.114953 1.427510 17 O 4.855450 4.020093 5.560679 5.860043 1.458436 18 H 4.923969 3.720524 5.570314 6.007027 3.049935 19 H 4.045723 5.585579 5.928626 4.762471 2.776642 16 17 18 19 16 O 0.000000 17 O 2.617681 0.000000 18 H 4.319283 2.152309 0.000000 19 H 3.156410 3.692174 3.711374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663680 0.8142114 0.6910765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4360808242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 1.635292 -0.643964 2.959304 Rot= 1.000000 0.000027 0.000017 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558470485367E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.37D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001633799 0.000026947 -0.001427583 2 6 0.000375584 0.000153517 -0.000593731 3 6 0.000205935 -0.000814273 -0.000274216 4 6 -0.002486856 -0.000858888 -0.001307970 5 1 -0.000000511 0.000008810 0.000008218 6 1 0.000103063 -0.000091834 0.000046137 7 6 -0.000211270 0.000176279 0.000194867 8 6 -0.000420900 0.000049221 0.000212744 9 1 -0.000142160 -0.000114285 -0.000127083 10 6 0.000031122 -0.000204881 0.000128042 11 6 0.000152668 0.000244608 -0.000069961 12 1 -0.000022820 -0.000003911 0.000007955 13 1 -0.000004125 0.000014066 0.000013307 14 1 -0.000001329 0.000005779 0.000008030 15 16 0.001204739 -0.000279257 0.001961963 16 8 0.000262676 0.000301961 0.000125800 17 8 0.002435921 0.001330726 0.001156698 18 1 0.000193461 0.000063469 0.000016401 19 1 -0.000041400 -0.000008054 -0.000079617 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486856 RMS 0.000723581 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 = 0.000003109 at pt 43 Maximum DWI gradient std dev = 0.071242842 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 0.26578 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660188 -0.611887 1.538829 2 6 0 0.531951 -0.325280 0.893796 3 6 0 0.801516 0.999401 0.368037 4 6 0 -0.123271 2.012847 0.521577 5 1 0 1.256705 -2.382372 0.960474 6 1 0 -1.198168 0.133721 2.113821 7 6 0 1.468160 -1.390235 0.563238 8 6 0 1.971762 1.182692 -0.476300 9 1 0 -0.061088 2.932400 -0.049230 10 6 0 2.819647 0.157924 -0.744946 11 6 0 2.558415 -1.158674 -0.211051 12 1 0 2.145841 2.180886 -0.878677 13 1 0 3.702732 0.292693 -1.365466 14 1 0 3.261540 -1.955449 -0.454640 15 16 0 -2.015081 -0.269453 -0.256270 16 8 0 -1.771793 -1.368152 -1.137436 17 8 0 -1.693971 1.153442 -0.413315 18 1 0 -0.837673 2.052982 1.338436 19 1 0 -0.882659 -1.619890 1.867082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385426 0.000000 3 C 2.470543 1.450472 0.000000 4 C 2.865713 2.456563 1.380536 0.000000 5 H 2.672750 2.182050 3.463317 4.627626 0.000000 6 H 1.084421 2.166207 2.792113 2.687333 3.699640 7 C 2.467279 1.455982 2.488549 3.757040 1.089425 8 C 3.769405 2.494834 1.454639 2.464564 3.909643 9 H 3.929735 3.442887 2.157471 1.084096 5.568023 10 C 4.232905 2.855261 2.453501 3.702105 3.435745 11 C 3.704114 2.453933 2.842415 4.217431 2.136435 12 H 4.638719 3.468021 2.181149 2.671669 4.999636 13 H 5.318671 3.942082 3.452756 4.599800 4.306857 14 H 4.599895 3.453460 3.931877 5.306347 2.490817 15 S 2.274945 2.795199 3.151661 3.064781 4.080377 16 O 2.994996 3.243566 3.807055 4.111095 3.821213 17 O 2.827713 2.974876 2.619484 2.019826 4.805806 18 H 2.678280 2.780235 2.176843 1.085928 4.919517 19 H 1.083196 2.150447 3.456047 3.947636 2.445444 6 7 8 9 10 6 H 0.000000 7 C 3.440356 0.000000 8 C 4.225815 2.820320 0.000000 9 H 3.715419 4.625893 2.715943 0.000000 10 C 4.931122 2.436115 1.356919 4.059603 0.000000 11 C 4.602958 1.357129 2.428274 4.860542 1.444547 12 H 4.932375 3.910405 1.090230 2.474529 2.136416 13 H 6.012447 3.397861 2.139854 4.781932 1.087680 14 H 5.554333 2.138167 3.392923 5.924127 2.178507 15 S 2.539139 3.749762 4.248771 3.756702 4.878119 16 O 3.627029 3.659245 4.578002 4.754519 4.854304 17 O 2.769850 4.174089 3.666391 2.442039 4.633981 18 H 2.101129 4.215867 3.455950 1.817161 4.616027 19 H 1.798771 2.697981 4.636121 5.007052 4.867276 11 12 13 14 15 11 C 0.000000 12 H 3.430540 0.000000 13 H 2.179129 2.495224 0.000000 14 H 1.090216 4.305097 2.465441 0.000000 15 S 4.659359 4.868760 5.851471 5.542983 0.000000 16 O 4.433144 5.292492 5.725454 5.113274 1.429260 17 O 4.844541 4.002044 5.547241 5.850129 1.467108 18 H 4.924333 3.719315 5.570007 6.007178 3.053372 19 H 4.046275 5.581837 5.927322 4.762077 2.759471 16 17 18 19 16 O 0.000000 17 O 2.624661 0.000000 18 H 4.325122 2.147335 0.000000 19 H 3.143415 3.681006 3.710995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746097 0.8173081 0.6929542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7678448060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= -0.000214 -0.000116 -0.000108 Rot= 1.000000 0.000021 0.000001 -0.000033 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) = -0.621679808222E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.39D-08 Max=3.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.79D-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 -0.003677985 0.000094805 -0.003653822 2 6 0.000614610 0.000243938 -0.001210039 3 6 0.000149203 -0.001588157 -0.000680306 4 6 -0.005708629 -0.002444925 -0.003289511 5 1 -0.000005887 0.000024110 0.000013848 6 1 0.000173170 -0.000136449 0.000110272 7 6 -0.000362223 0.000413114 0.000401062 8 6 -0.000835027 0.000044143 0.000478186 9 1 -0.000439597 -0.000274892 -0.000378486 10 6 0.000046682 -0.000363624 0.000294008 11 6 0.000294605 0.000488576 -0.000114664 12 1 -0.000051331 -0.000007539 0.000028451 13 1 -0.000005797 0.000036402 0.000029548 14 1 -0.000007267 0.000008516 0.000014556 15 16 0.002948982 -0.000339004 0.004791257 16 8 0.000650065 0.000672526 0.000281500 17 8 0.006029784 0.003033954 0.002992988 18 1 0.000309213 0.000102525 0.000107054 19 1 -0.000122570 -0.000008020 -0.000215901 ------------------------------------------------------------------- Cartesian Forces: Max 0.006029784 RMS 0.001732226 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 = 0.000004465 at pt 68 Maximum DWI gradient std dev = 0.038932965 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 0.53150 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671997 -0.611471 1.525878 2 6 0 0.533400 -0.324567 0.890079 3 6 0 0.801317 0.994681 0.365885 4 6 0 -0.141905 2.003791 0.509863 5 1 0 1.256394 -2.381252 0.960996 6 1 0 -1.193174 0.131241 2.120203 7 6 0 1.467313 -1.388858 0.564402 8 6 0 1.969345 1.182611 -0.474757 9 1 0 -0.079770 2.920834 -0.065937 10 6 0 2.819721 0.156985 -0.743978 11 6 0 2.559214 -1.157216 -0.211296 12 1 0 2.143817 2.180544 -0.877362 13 1 0 3.702443 0.294198 -1.364376 14 1 0 3.261195 -1.955296 -0.454134 15 16 0 -2.011349 -0.269700 -0.250137 16 8 0 -1.770105 -1.366668 -1.136841 17 8 0 -1.678485 1.161104 -0.405453 18 1 0 -0.830914 2.056368 1.348354 19 1 0 -0.887660 -1.619993 1.858005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392673 0.000000 3 C 2.469000 1.444636 0.000000 4 C 2.855325 2.453946 1.388776 0.000000 5 H 2.677668 2.181216 3.458060 4.624647 0.000000 6 H 1.084652 2.168416 2.793055 2.684177 3.695506 7 C 2.470913 1.452918 2.482784 3.755345 1.089321 8 C 3.768018 2.489237 1.451305 2.470059 3.907788 9 H 3.919412 3.438397 2.161678 1.084608 5.563456 10 C 4.234957 2.851192 2.451017 3.708643 3.434177 11 C 3.708953 2.451581 2.837957 4.219962 2.137726 12 H 4.636779 3.463072 2.180422 2.679582 4.997706 13 H 5.320670 3.938054 3.449785 4.605919 4.306802 14 H 4.603945 3.450659 3.927569 5.308931 2.490634 15 S 2.250534 2.789059 3.144715 3.039931 4.074757 16 O 2.977623 3.240450 3.800837 4.089335 3.819686 17 O 2.808039 2.962779 2.602321 1.977120 4.798853 18 H 2.678458 2.782125 2.180963 1.086538 4.919286 19 H 1.083483 2.152771 3.451896 3.937696 2.445631 6 7 8 9 10 6 H 0.000000 7 C 3.436481 0.000000 8 C 4.223828 2.818570 0.000000 9 H 3.714930 4.622146 2.717982 0.000000 10 C 4.930266 2.435261 1.359238 4.062714 0.000000 11 C 4.601785 1.359270 2.427375 4.859615 1.441783 12 H 4.931587 3.908577 1.090139 2.480076 2.137623 13 H 6.011316 3.398334 2.141105 4.784381 1.087622 14 H 5.551779 2.139225 3.393488 5.923630 2.177301 15 S 2.539425 3.743939 4.243299 3.734225 4.874954 16 O 3.631104 3.657266 4.573912 4.731463 4.852047 17 O 2.770394 4.164009 3.648552 2.401627 4.621332 18 H 2.105492 4.214974 3.453785 1.819818 4.616561 19 H 1.796916 2.696800 4.632370 4.997335 4.865454 11 12 13 14 15 11 C 0.000000 12 H 3.428825 0.000000 13 H 2.177882 2.494955 0.000000 14 H 1.090266 4.304977 2.466468 0.000000 15 S 4.656097 4.864413 5.848670 5.539185 0.000000 16 O 4.432100 5.288556 5.723551 5.111415 1.431007 17 O 4.834294 3.983961 5.534027 5.840784 1.477201 18 H 4.924692 3.717291 5.569154 6.007309 3.059279 19 H 4.046865 5.578187 5.925953 4.761451 2.744127 16 17 18 19 16 O 0.000000 17 O 2.633050 0.000000 18 H 4.333064 2.143761 0.000000 19 H 3.132409 3.671941 3.711953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823228 0.8202332 0.6946802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0748343396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= -0.000156 -0.000094 -0.000060 Rot= 1.000000 0.000016 -0.000009 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748820789869E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=6.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.03D-07 Max=7.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.86D-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 -0.006415269 0.000271010 -0.006550071 2 6 0.001090986 0.000375123 -0.002087423 3 6 0.000254347 -0.002695863 -0.001205810 4 6 -0.010293791 -0.004607920 -0.006018158 5 1 -0.000014213 0.000045468 0.000019463 6 1 0.000295293 -0.000190131 0.000245184 7 6 -0.000580873 0.000765801 0.000711381 8 6 -0.001372838 0.000059352 0.000928570 9 1 -0.000763657 -0.000470832 -0.000665975 10 6 0.000099184 -0.000671408 0.000514132 11 6 0.000532177 0.000846821 -0.000228638 12 1 -0.000086767 -0.000015574 0.000054590 13 1 -0.000014123 0.000062441 0.000040288 14 1 -0.000019902 0.000007746 0.000017159 15 16 0.004974331 -0.000794240 0.008406626 16 8 0.001164030 0.000966737 0.000421002 17 8 0.010858847 0.005855887 0.005483562 18 1 0.000490313 0.000191021 0.000280729 19 1 -0.000198073 -0.000001439 -0.000366611 ------------------------------------------------------------------- Cartesian Forces: Max 0.010858847 RMS 0.003108415 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 = 0.000004747 at pt 68 Maximum DWI gradient std dev = 0.017237691 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 0.79726 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683793 -0.610932 1.513428 2 6 0 0.535347 -0.323861 0.886256 3 6 0 0.801626 0.989782 0.363684 4 6 0 -0.161062 1.994834 0.498212 5 1 0 1.256044 -2.380194 0.961357 6 1 0 -1.187318 0.128518 2.127227 7 6 0 1.466377 -1.387423 0.565682 8 6 0 1.966961 1.182650 -0.472994 9 1 0 -0.096646 2.910343 -0.080918 10 6 0 2.819888 0.155777 -0.743019 11 6 0 2.560159 -1.155672 -0.211697 12 1 0 2.141949 2.180170 -0.876124 13 1 0 3.702038 0.295582 -1.363583 14 1 0 3.260712 -1.955270 -0.453838 15 16 0 -2.007944 -0.270298 -0.244245 16 8 0 -1.768452 -1.365505 -1.136337 17 8 0 -1.663124 1.169653 -0.397637 18 1 0 -0.822746 2.060859 1.358373 19 1 0 -0.891795 -1.619917 1.850104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400733 0.000000 3 C 2.467927 1.438626 0.000000 4 C 2.844983 2.451920 1.398212 0.000000 5 H 2.682916 2.180263 3.452600 4.622074 0.000000 6 H 1.084929 2.170766 2.794236 2.681423 3.690922 7 C 2.474751 1.449397 2.476651 3.754035 1.089216 8 C 3.766869 2.483275 1.447492 2.476160 3.905972 9 H 3.909738 3.434372 2.166360 1.085217 5.559306 10 C 4.237354 2.846703 2.448211 3.716026 3.432441 11 C 3.714300 2.448934 2.833104 4.223116 2.139211 12 H 4.635194 3.457937 2.179590 2.688309 4.995806 13 H 5.323013 3.933627 3.446412 4.612731 4.306739 14 H 4.608307 3.447457 3.922853 5.312086 2.490387 15 S 2.226841 2.783743 3.138640 3.015467 4.069245 16 O 2.960933 3.237807 3.795094 4.067841 3.818048 17 O 2.789577 2.951650 2.585915 1.933820 4.792684 18 H 2.679891 2.784636 2.185222 1.087227 4.919546 19 H 1.083820 2.155341 3.447846 3.927850 2.445630 6 7 8 9 10 6 H 0.000000 7 C 3.431996 0.000000 8 C 4.221589 2.816861 0.000000 9 H 3.715376 4.618649 2.719764 0.000000 10 C 4.929173 2.434370 1.361934 4.065978 0.000000 11 C 4.600358 1.361758 2.426502 4.858826 1.438632 12 H 4.930863 3.906779 1.090037 2.485319 2.139038 13 H 6.009947 3.398933 2.142553 4.786669 1.087582 14 H 5.548787 2.140445 3.394215 5.923268 2.175884 15 S 2.540937 3.738296 4.238307 3.714325 4.872193 16 O 3.636024 3.655334 4.570167 4.710809 4.849934 17 O 2.772235 4.154563 3.630890 2.363084 4.609189 18 H 2.111395 4.214154 3.450742 1.822197 4.616705 19 H 1.794758 2.695323 4.628568 4.988422 4.863534 11 12 13 14 15 11 C 0.000000 12 H 3.426982 0.000000 13 H 2.176434 2.494628 0.000000 14 H 1.090304 4.304860 2.467536 0.000000 15 S 4.653226 4.860624 5.846112 5.535502 0.000000 16 O 4.431238 5.284956 5.721636 5.109415 1.432711 17 O 4.824711 3.965939 5.521052 5.832020 1.488586 18 H 4.924961 3.714381 5.567667 6.007331 3.067144 19 H 4.047534 5.574637 5.924543 4.760664 2.730120 16 17 18 19 16 O 0.000000 17 O 2.642688 0.000000 18 H 4.342569 2.141040 0.000000 19 H 3.122832 3.664558 3.714118 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895184 0.8229906 0.6962525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3593042976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= -0.000106 -0.000074 -0.000028 Rot= 1.000000 0.000013 -0.000016 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958818672626E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.28D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.71D-09 Max=9.96D-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 -0.009742032 0.000514165 -0.009936481 2 6 0.001814843 0.000464337 -0.003184908 3 6 0.000529503 -0.004051664 -0.001902553 4 6 -0.016141503 -0.007274082 -0.009401577 5 1 -0.000024681 0.000068645 0.000020587 6 1 0.000467968 -0.000262951 0.000432470 7 6 -0.000871925 0.001208573 0.001137035 8 6 -0.002012473 0.000128738 0.001560309 9 1 -0.001095317 -0.000679395 -0.000954310 10 6 0.000193178 -0.001145339 0.000790140 11 6 0.000882933 0.001320231 -0.000415252 12 1 -0.000126586 -0.000026936 0.000082252 13 1 -0.000029215 0.000091349 0.000043554 14 1 -0.000039878 0.000002613 0.000014430 15 16 0.007122621 -0.001760957 0.012668351 16 8 0.001795900 0.001166921 0.000540861 17 8 0.016787368 0.009885273 0.008522156 18 1 0.000753876 0.000342383 0.000499421 19 1 -0.000264578 0.000008095 -0.000516485 ------------------------------------------------------------------- Cartesian Forces: Max 0.016787368 RMS 0.004812501 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 = 0.000003843 at pt 69 Maximum DWI gradient std dev = 0.009251218 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 1.06306 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695469 -0.610324 1.501438 2 6 0 0.537608 -0.323304 0.882401 3 6 0 0.802290 0.984884 0.361377 4 6 0 -0.180616 1.985925 0.486602 5 1 0 1.255699 -2.379223 0.961585 6 1 0 -1.180934 0.125568 2.134436 7 6 0 1.465375 -1.385966 0.567059 8 6 0 1.964612 1.182807 -0.471058 9 1 0 -0.111951 2.900802 -0.094378 10 6 0 2.820129 0.154361 -0.742059 11 6 0 2.561235 -1.154069 -0.212210 12 1 0 2.140206 2.179782 -0.874977 13 1 0 3.701533 0.296875 -1.363042 14 1 0 3.260119 -1.955344 -0.453704 15 16 0 -2.004815 -0.271190 -0.238538 16 8 0 -1.766813 -1.364582 -1.135899 17 8 0 -1.647853 1.178970 -0.389871 18 1 0 -0.813429 2.066222 1.368026 19 1 0 -0.895354 -1.619760 1.842994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409279 0.000000 3 C 2.467328 1.432786 0.000000 4 C 2.834692 2.450518 1.408499 0.000000 5 H 2.688401 2.179158 3.447180 4.619863 0.000000 6 H 1.085311 2.173123 2.795593 2.678978 3.686019 7 C 2.478695 1.445490 2.470407 3.753053 1.089117 8 C 3.765912 2.477208 1.443300 2.482763 3.904240 9 H 3.900658 3.430872 2.171242 1.085934 5.555555 10 C 4.239982 2.841994 2.445202 3.724071 3.430582 11 C 3.719995 2.446100 2.828075 4.226777 2.140846 12 H 4.633907 3.452845 2.178617 2.697720 4.993981 13 H 5.325588 3.929002 3.442759 4.620082 4.306681 14 H 4.612845 3.443951 3.917936 5.315679 2.490064 15 S 2.203841 2.779053 3.133282 2.991337 4.063872 16 O 2.944865 3.235452 3.789738 4.046533 3.816349 17 O 2.772302 2.941384 2.570067 1.890017 4.787253 18 H 2.682464 2.787645 2.189333 1.088029 4.920210 19 H 1.084240 2.157990 3.444032 3.918114 2.445546 6 7 8 9 10 6 H 0.000000 7 C 3.427004 0.000000 8 C 4.219101 2.815230 0.000000 9 H 3.716485 4.615391 2.721306 0.000000 10 C 4.927835 2.433465 1.364937 4.069339 0.000000 11 C 4.598700 1.364531 2.425686 4.858167 1.435184 12 H 4.930146 3.905051 1.089928 2.490264 2.140630 13 H 6.008343 3.399654 2.144156 4.788800 1.087568 14 H 5.545414 2.141788 3.395090 5.923017 2.174303 15 S 2.543070 3.732818 4.233737 3.696654 4.869775 16 O 3.641276 3.653431 4.566699 4.692210 4.847921 17 O 2.774851 4.145696 3.613379 2.326159 4.597469 18 H 2.118628 4.213323 3.446760 1.824066 4.616320 19 H 1.792390 2.693643 4.624784 4.980222 4.861565 11 12 13 14 15 11 C 0.000000 12 H 3.425068 0.000000 13 H 2.174842 2.494251 0.000000 14 H 1.090322 4.304759 2.468650 0.000000 15 S 4.650697 4.857317 5.843768 5.531927 0.000000 16 O 4.430521 5.281610 5.719690 5.107293 1.434367 17 O 4.815709 3.947954 5.508274 5.823761 1.501095 18 H 4.925015 3.710514 5.565447 6.007120 3.076352 19 H 4.048301 5.571222 5.923135 4.759769 2.717043 16 17 18 19 16 O 0.000000 17 O 2.653369 0.000000 18 H 4.353044 2.138616 0.000000 19 H 3.114219 3.658528 3.717361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962470 0.8256084 0.6976888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6261387399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= -0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 -0.000020 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126549591668E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.49D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.54D-07 Max=7.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.95D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.99D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013272223 0.000767569 -0.013467044 2 6 0.002636519 0.000382174 -0.004366693 3 6 0.000888033 -0.005414625 -0.002776856 4 6 -0.022698927 -0.010238446 -0.013146597 5 1 -0.000032687 0.000088563 0.000017823 6 1 0.000659426 -0.000351044 0.000623882 7 6 -0.001203216 0.001675190 0.001642603 8 6 -0.002687006 0.000268145 0.002308145 9 1 -0.001401381 -0.000874665 -0.001212921 10 6 0.000319732 -0.001725968 0.001106845 11 6 0.001323151 0.001853968 -0.000641665 12 1 -0.000166521 -0.000038803 0.000107684 13 1 -0.000050056 0.000121608 0.000039548 14 1 -0.000064568 -0.000006548 0.000007384 15 16 0.009205477 -0.003146671 0.017236093 16 8 0.002505319 0.001310731 0.000656828 17 8 0.023296387 0.014775822 0.011826613 18 1 0.001072798 0.000537585 0.000706296 19 1 -0.000330254 0.000015413 -0.000667969 ------------------------------------------------------------------- Cartesian Forces: Max 0.023296387 RMS 0.006692814 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 = 0.000001531 at pt 71 Maximum DWI gradient std dev = 0.005918974 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.32886 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706930 -0.609695 1.489806 2 6 0 0.539966 -0.323022 0.878582 3 6 0 0.803108 0.980173 0.358909 4 6 0 -0.200433 1.976960 0.474986 5 1 0 1.255401 -2.378358 0.961722 6 1 0 -1.174373 0.122420 2.141390 7 6 0 1.464342 -1.384522 0.568508 8 6 0 1.962314 1.183074 -0.469002 9 1 0 -0.125990 2.892018 -0.106582 10 6 0 2.820421 0.152817 -0.741084 11 6 0 2.562413 -1.152441 -0.212781 12 1 0 2.138559 2.179404 -0.873914 13 1 0 3.700947 0.298119 -1.362694 14 1 0 3.259448 -1.955495 -0.453683 15 16 0 -2.001895 -0.272303 -0.232938 16 8 0 -1.765165 -1.363803 -1.135495 17 8 0 -1.632620 1.188914 -0.382142 18 1 0 -0.803273 2.072186 1.376878 19 1 0 -0.898655 -1.619607 1.836268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417930 0.000000 3 C 2.467149 1.427453 0.000000 4 C 2.824390 2.449693 1.419208 0.000000 5 H 2.694028 2.177882 3.442047 4.617917 0.000000 6 H 1.085844 2.175330 2.797036 2.676710 3.680939 7 C 2.482654 1.441319 2.464335 3.752304 1.089029 8 C 3.765078 2.471312 1.438876 2.489748 3.902627 9 H 3.892035 3.427904 2.176018 1.086782 5.552151 10 C 4.242699 2.837291 2.442142 3.732544 3.428656 11 C 3.725853 2.443216 2.823124 4.230780 2.142570 12 H 4.632823 3.448025 2.177484 2.707656 4.992266 13 H 5.328252 3.924403 3.438981 4.627780 4.306638 14 H 4.617410 3.440274 3.913063 5.319531 2.489656 15 S 2.181425 2.774726 3.128421 2.967424 4.058653 16 O 2.929291 3.233166 3.784639 4.025261 3.814638 17 O 2.756100 2.931809 2.554505 1.845764 4.782475 18 H 2.685986 2.790987 2.192992 1.088987 4.921162 19 H 1.084766 2.160538 3.440559 3.908439 2.445504 6 7 8 9 10 6 H 0.000000 7 C 3.421645 0.000000 8 C 4.216389 2.813707 0.000000 9 H 3.717950 4.612341 2.722656 0.000000 10 C 4.926252 2.432569 1.368139 4.072733 0.000000 11 C 4.596843 1.367491 2.424954 4.857617 1.431563 12 H 4.929377 3.903423 1.089811 2.494955 2.142343 13 H 6.006515 3.400474 2.145851 4.790781 1.087584 14 H 5.541742 2.143196 3.396087 5.922842 2.172630 15 S 2.545198 3.727485 4.229515 3.680748 4.867614 16 O 3.646350 3.651544 4.563430 4.675207 4.845957 17 O 2.777699 4.137328 3.595988 2.290509 4.586056 18 H 2.126918 4.212407 3.441841 1.825237 4.615290 19 H 1.789910 2.691884 4.621086 4.972568 4.859605 11 12 13 14 15 11 C 0.000000 12 H 3.423148 0.000000 13 H 2.173174 2.493832 0.000000 14 H 1.090315 4.304692 2.469817 0.000000 15 S 4.648436 4.854387 5.841587 5.528435 0.000000 16 O 4.429899 5.278428 5.717691 5.105067 1.435974 17 O 4.807175 3.929975 5.495629 5.815905 1.514523 18 H 4.924742 3.705663 5.562425 6.006569 3.086232 19 H 4.049177 5.567965 5.921771 4.758836 2.704438 16 17 18 19 16 O 0.000000 17 O 2.664858 0.000000 18 H 4.363860 2.135916 0.000000 19 H 3.106067 3.653470 3.721488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026073 0.8281266 0.6990169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8820436375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= -0.000040 -0.000047 -0.000011 Rot= 1.000000 0.000008 -0.000023 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167183361527E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.60D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.25D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016469373 0.000973393 -0.016747983 2 6 0.003288658 0.000031824 -0.005437794 3 6 0.001131669 -0.006466562 -0.003777877 4 6 -0.029056344 -0.013225220 -0.016814086 5 1 -0.000033186 0.000100580 0.000013674 6 1 0.000824720 -0.000444492 0.000760099 7 6 -0.001501995 0.002073942 0.002152154 8 6 -0.003287300 0.000463186 0.003053988 9 1 -0.001650154 -0.001035839 -0.001416226 10 6 0.000454340 -0.002283643 0.001434853 11 6 0.001786852 0.002349624 -0.000842646 12 1 -0.000201401 -0.000047451 0.000128499 13 1 -0.000073788 0.000151442 0.000031104 14 1 -0.000089179 -0.000018170 -0.000001395 15 16 0.011061652 -0.004678908 0.021679205 16 8 0.003232301 0.001465137 0.000786574 17 8 0.029595302 0.019838919 0.014988956 18 1 0.001392923 0.000736257 0.000834736 19 1 -0.000405699 0.000015978 -0.000825834 ------------------------------------------------------------------- Cartesian Forces: Max 0.029595302 RMS 0.008515979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003344 at pt 27 Maximum DWI gradient std dev = 0.004612823 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.59468 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718112 -0.609079 1.478402 2 6 0 0.542216 -0.323096 0.874848 3 6 0 0.803875 0.975792 0.356236 4 6 0 -0.220383 1.967831 0.463316 5 1 0 1.255194 -2.377606 0.961809 6 1 0 -1.167941 0.119104 2.147721 7 6 0 1.463323 -1.383127 0.570003 8 6 0 1.960089 1.183432 -0.466874 9 1 0 -0.139036 2.883795 -0.117797 10 6 0 2.820745 0.151231 -0.740083 11 6 0 2.563666 -1.150827 -0.213357 12 1 0 2.136986 2.179055 -0.872912 13 1 0 3.700297 0.299350 -1.362481 14 1 0 3.258731 -1.955701 -0.453729 15 16 0 -1.999105 -0.273568 -0.227363 16 8 0 -1.763482 -1.363074 -1.135095 17 8 0 -1.617384 1.199343 -0.374439 18 1 0 -0.792601 2.078480 1.384579 19 1 0 -0.901976 -1.619519 1.829563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426355 0.000000 3 C 2.467289 1.422861 0.000000 4 C 2.814001 2.449339 1.429934 0.000000 5 H 2.699720 2.176444 3.437395 4.616128 0.000000 6 H 1.086547 2.177242 2.798462 2.674487 3.675804 7 C 2.486564 1.437023 2.458671 3.751688 1.088953 8 C 3.764300 2.465808 1.434384 2.496997 3.901154 9 H 3.883729 3.425434 2.180428 1.087796 5.549033 10 C 4.245380 2.832787 2.439176 3.741211 3.426719 11 C 3.731703 2.440408 2.818476 4.234954 2.144318 12 H 4.631841 3.443649 2.176196 2.717960 4.990683 13 H 5.330872 3.920020 3.435232 4.635632 4.306616 14 H 4.621883 3.436564 3.908454 5.323467 2.489159 15 S 2.159432 2.770494 3.123810 2.943597 4.053587 16 O 2.914048 3.230738 3.779641 4.003873 3.812963 17 O 2.740821 2.922740 2.538968 1.801117 4.778266 18 H 2.690228 2.794482 2.195939 1.090139 4.922286 19 H 1.085407 2.162841 3.437478 3.898754 2.445624 6 7 8 9 10 6 H 0.000000 7 C 3.416057 0.000000 8 C 4.213487 2.812315 0.000000 9 H 3.719507 4.609474 2.723861 0.000000 10 C 4.924435 2.431701 1.371426 4.076083 0.000000 11 C 4.594813 1.370537 2.424322 4.857150 1.427895 12 H 4.928505 3.901918 1.089690 2.499426 2.144118 13 H 6.004477 3.401363 2.147565 4.792606 1.087626 14 H 5.537850 2.144611 3.397176 5.922702 2.170943 15 S 2.546773 3.722274 4.225569 3.666171 4.865623 16 O 3.650809 3.649662 4.560284 4.659358 4.843995 17 O 2.780325 4.129392 3.578703 2.255828 4.574847 18 H 2.135982 4.211348 3.436029 1.825600 4.613540 19 H 1.787393 2.690170 4.617529 4.965292 4.857704 11 12 13 14 15 11 C 0.000000 12 H 3.421283 0.000000 13 H 2.171503 2.493374 0.000000 14 H 1.090283 4.304676 2.471046 0.000000 15 S 4.646360 4.851736 5.839513 5.525003 0.000000 16 O 4.429318 5.275326 5.715613 5.102753 1.437539 17 O 4.799003 3.911982 5.483060 5.808364 1.528662 18 H 4.924058 3.699846 5.558577 6.005605 3.096149 19 H 4.050169 5.564874 5.920483 4.757933 2.691881 16 17 18 19 16 O 0.000000 17 O 2.676924 0.000000 18 H 4.374432 2.132439 0.000000 19 H 3.097928 3.649029 3.726281 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087171 0.8305867 0.7002663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1339098421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= -0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 -0.000022 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216782056838E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.15D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-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 -0.018896316 0.001086884 -0.019473840 2 6 0.003545389 -0.000579421 -0.006252462 3 6 0.001073363 -0.007001519 -0.004813066 4 6 -0.034296169 -0.015932570 -0.019964654 5 1 -0.000022964 0.000102366 0.000011516 6 1 0.000926404 -0.000531303 0.000801732 7 6 -0.001694491 0.002326271 0.002585276 8 6 -0.003717458 0.000679347 0.003678897 9 1 -0.001817108 -0.001149697 -0.001549290 10 6 0.000569739 -0.002685052 0.001744043 11 6 0.002198264 0.002715737 -0.000954038 12 1 -0.000227002 -0.000049928 0.000144538 13 1 -0.000096699 0.000179211 0.000022579 14 1 -0.000108567 -0.000029873 -0.000008736 15 16 0.012601152 -0.006051824 0.025627572 16 8 0.003918653 0.001698694 0.000945217 17 8 0.034884378 0.024319209 0.017602148 18 1 0.001656089 0.000896201 0.000842422 19 1 -0.000496659 0.000007266 -0.000989852 ------------------------------------------------------------------- Cartesian Forces: Max 0.034884378 RMS 0.010054141 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 = 0.000005473 at pt 28 Maximum DWI gradient std dev = 0.003855541 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.86050 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728999 -0.608506 1.467091 2 6 0 0.544202 -0.323559 0.871207 3 6 0 0.804422 0.971807 0.353329 4 6 0 -0.240335 1.958467 0.451558 5 1 0 1.255115 -2.376971 0.961887 6 1 0 -1.161866 0.115635 2.153175 7 6 0 1.462356 -1.381811 0.571523 8 6 0 1.957952 1.183867 -0.464710 9 1 0 -0.151267 2.875993 -0.128242 10 6 0 2.821084 0.149675 -0.739045 11 6 0 2.564969 -1.149254 -0.213894 12 1 0 2.135471 2.178757 -0.871939 13 1 0 3.699595 0.300602 -1.362343 14 1 0 3.257999 -1.955947 -0.453806 15 16 0 -1.996375 -0.274929 -0.221727 16 8 0 -1.761737 -1.362312 -1.134671 17 8 0 -1.602136 1.210130 -0.366764 18 1 0 -0.781702 2.084868 1.390886 19 1 0 -0.905537 -1.619539 1.822595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434334 0.000000 3 C 2.467637 1.419114 0.000000 4 C 2.803470 2.449336 1.440369 0.000000 5 H 2.705441 2.174884 3.433334 4.614415 0.000000 6 H 1.087412 2.178762 2.799779 2.672218 3.670702 7 C 2.490398 1.432730 2.453570 3.751134 1.088887 8 C 3.763530 2.460832 1.429961 2.504400 3.899836 9 H 3.875641 3.423406 2.184302 1.089016 5.546163 10 C 4.247936 2.828613 2.436413 3.749873 3.424816 11 C 3.737425 2.437768 2.814279 4.239160 2.146035 12 H 4.630884 3.439808 2.174788 2.728484 4.989248 13 H 5.333350 3.915970 3.431629 4.643469 4.306613 14 H 4.626186 3.432935 3.904261 5.327350 2.488572 15 S 2.137667 2.766117 3.119215 2.919768 4.048668 16 O 2.898954 3.227988 3.774576 3.982255 3.811362 17 O 2.726321 2.914025 2.523262 1.756178 4.774567 18 H 2.694967 2.797965 2.198004 1.091510 4.923482 19 H 1.086157 2.164820 3.434789 3.889005 2.446005 6 7 8 9 10 6 H 0.000000 7 C 3.410353 0.000000 8 C 4.210428 2.811067 0.000000 9 H 3.720988 4.606772 2.724942 0.000000 10 C 4.922396 2.430880 1.374703 4.079308 0.000000 11 C 4.592631 1.373578 2.423805 4.856736 1.424287 12 H 4.927496 3.900553 1.089566 2.503677 2.145902 13 H 6.002240 3.402291 2.149238 4.794245 1.087686 14 H 5.533806 2.145988 3.398333 5.922561 2.169309 15 S 2.547372 3.717157 4.221828 3.652598 4.863725 16 O 3.654327 3.647773 4.557187 4.644324 4.841990 17 O 2.782418 4.121851 3.561532 2.221939 4.563774 18 H 2.145574 4.210109 3.429395 1.825124 4.611035 19 H 1.784886 2.688608 4.614154 4.958275 4.855906 11 12 13 14 15 11 C 0.000000 12 H 3.419524 0.000000 13 H 2.169883 2.492879 0.000000 14 H 1.090230 4.304727 2.472338 0.000000 15 S 4.644391 4.849279 5.837492 5.521606 0.000000 16 O 4.428725 5.272232 5.713428 5.100365 1.439071 17 O 4.791119 3.893989 5.470537 5.801080 1.543328 18 H 4.922913 3.693115 5.553909 6.004187 3.105574 19 H 4.051280 5.561951 5.919291 4.757122 2.679021 16 17 18 19 16 O 0.000000 17 O 2.689352 0.000000 18 H 4.384285 2.127819 0.000000 19 H 3.089443 3.644937 3.731533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146909 0.8330251 0.7014624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3876534515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= -0.000019 -0.000039 -0.000043 Rot= 1.000000 0.000007 -0.000020 -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) = -0.273288692700E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-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=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020362546 0.001082273 -0.021489637 2 6 0.003329146 -0.001347699 -0.006772509 3 6 0.000639474 -0.007014243 -0.005785540 4 6 -0.037766518 -0.018067302 -0.022266146 5 1 -0.000001528 0.000094263 0.000014206 6 1 0.000948496 -0.000602297 0.000742841 7 6 -0.001742297 0.002394787 0.002890307 8 6 -0.003935601 0.000881361 0.004108154 9 1 -0.001887201 -0.001208695 -0.001609241 10 6 0.000648097 -0.002852319 0.002015048 11 6 0.002504963 0.002906274 -0.000940337 12 1 -0.000241208 -0.000045211 0.000157353 13 1 -0.000115397 0.000203752 0.000018068 14 1 -0.000118959 -0.000039118 -0.000012033 15 16 0.013795086 -0.007057524 0.028859288 16 8 0.004525674 0.002053545 0.001139857 17 8 0.038558837 0.027639303 0.019355367 18 1 0.001822044 0.000990362 0.000727642 19 1 -0.000600563 -0.000011513 -0.001152687 ------------------------------------------------------------------- Cartesian Forces: Max 0.038558837 RMS 0.011150399 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 = 0.000006620 at pt 28 Maximum DWI gradient std dev = 0.003238277 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.12633 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739628 -0.608003 1.455727 2 6 0 0.545820 -0.324408 0.867626 3 6 0 0.804617 0.968217 0.350154 4 6 0 -0.260155 1.948853 0.439703 5 1 0 1.255201 -2.376455 0.961997 6 1 0 -1.156305 0.112010 2.157593 7 6 0 1.461468 -1.380598 0.573056 8 6 0 1.955905 1.184366 -0.462534 9 1 0 -0.162763 2.868532 -0.138090 10 6 0 2.821428 0.148207 -0.737951 11 6 0 2.566307 -1.147740 -0.214353 12 1 0 2.134008 2.178527 -0.870959 13 1 0 3.698853 0.301904 -1.362227 14 1 0 3.257284 -1.956213 -0.453881 15 16 0 -1.993639 -0.276346 -0.215939 16 8 0 -1.759898 -1.361441 -1.134193 17 8 0 -1.586903 1.221167 -0.359144 18 1 0 -0.770808 2.091171 1.395660 19 1 0 -0.909507 -1.619705 1.815141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441757 0.000000 3 C 2.468087 1.416203 0.000000 4 C 2.792797 2.449577 1.450312 0.000000 5 H 2.711187 2.173253 3.429900 4.612742 0.000000 6 H 1.088418 2.179840 2.800917 2.669873 3.665688 7 C 2.494160 1.428538 2.449096 3.750602 1.088831 8 C 3.762740 2.456433 1.425709 2.511851 3.898682 9 H 3.867728 3.421757 2.187556 1.090476 5.543528 10 C 4.250317 2.824825 2.433910 3.758371 3.422983 11 C 3.742952 2.435349 2.810604 4.243297 2.147683 12 H 4.629903 3.436525 2.173304 2.739088 4.987975 13 H 5.335626 3.912305 3.428239 4.651144 4.306629 14 H 4.630289 3.429462 3.900557 5.331081 2.487901 15 S 2.115894 2.761390 3.114424 2.895919 4.043879 16 O 2.883800 3.224756 3.769261 3.960357 3.809868 17 O 2.712471 2.905559 2.507280 1.711124 4.771358 18 H 2.700023 2.801312 2.199107 1.093103 4.924679 19 H 1.087004 2.166461 3.432455 3.879188 2.446730 6 7 8 9 10 6 H 0.000000 7 C 3.404610 0.000000 8 C 4.207239 2.809974 0.000000 9 H 3.722324 4.604233 2.725882 0.000000 10 C 4.920147 2.430119 1.377901 4.082328 0.000000 11 C 4.590309 1.376556 2.423407 4.856344 1.420816 12 H 4.926335 3.899341 1.089444 2.507660 2.147659 13 H 5.999812 3.403237 2.150826 4.795640 1.087758 14 H 5.529657 2.147298 3.399544 5.922383 2.167776 15 S 2.546684 3.712095 4.218221 3.639839 4.861853 16 O 3.656670 3.645856 4.554059 4.629874 4.839896 17 O 2.783812 4.114699 3.544507 2.188801 4.552815 18 H 2.155511 4.208671 3.422009 1.823842 4.607772 19 H 1.782419 2.687279 4.610987 4.951465 4.854242 11 12 13 14 15 11 C 0.000000 12 H 3.417903 0.000000 13 H 2.168350 2.492348 0.000000 14 H 1.090162 4.304856 2.473696 0.000000 15 S 4.642461 4.846950 5.835479 5.518222 0.000000 16 O 4.428073 5.269077 5.711101 5.097911 1.440575 17 O 4.783497 3.876038 5.458061 5.794038 1.558361 18 H 4.921282 3.685532 5.548449 6.002303 3.114114 19 H 4.052515 5.559198 5.918211 4.756453 2.665566 16 17 18 19 16 O 0.000000 17 O 2.701942 0.000000 18 H 4.393061 2.121852 0.000000 19 H 3.080331 3.641008 3.737084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206325 0.8354726 0.7026247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6479337531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= -0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 -0.000017 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334024010933E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.70D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.49D-09 Max=6.43D-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 -0.020890025 0.000949830 -0.022761562 2 6 0.002696037 -0.002138232 -0.007044261 3 6 -0.000120586 -0.006642287 -0.006621702 4 6 -0.039116367 -0.019361151 -0.023506710 5 1 0.000029394 0.000078526 0.000023464 6 1 0.000894938 -0.000653340 0.000602777 7 6 -0.001647646 0.002283091 0.003050596 8 6 -0.003952298 0.001043887 0.004318403 9 1 -0.001853999 -0.001208666 -0.001601194 10 6 0.000684179 -0.002772623 0.002241005 11 6 0.002686548 0.002922403 -0.000797385 12 1 -0.000243809 -0.000033941 0.000169144 13 1 -0.000127561 0.000224253 0.000020528 14 1 -0.000118317 -0.000043773 -0.000009649 15 16 0.014634625 -0.007619431 0.031285249 16 8 0.005037469 0.002538590 0.001368097 17 8 0.040240020 0.029461297 0.020045254 18 1 0.001875743 0.001011212 0.000521012 19 1 -0.000708344 -0.000039645 -0.001303064 ------------------------------------------------------------------- Cartesian Forces: Max 0.040240020 RMS 0.011723776 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 = 0.000007113 at pt 19 Maximum DWI gradient std dev = 0.002856480 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.39216 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750084 -0.607607 1.444142 2 6 0 0.546996 -0.325628 0.864037 3 6 0 0.804363 0.964964 0.346668 4 6 0 -0.279688 1.939037 0.427762 5 1 0 1.255489 -2.376060 0.962184 6 1 0 -1.151361 0.108196 2.160884 7 6 0 1.460677 -1.379506 0.574602 8 6 0 1.953938 1.184922 -0.460352 9 1 0 -0.173515 2.861386 -0.147481 10 6 0 2.821773 0.146868 -0.736778 11 6 0 2.567678 -1.146289 -0.214699 12 1 0 2.132589 2.178383 -0.869924 13 1 0 3.698081 0.303289 -1.362076 14 1 0 3.256621 -1.956481 -0.453919 15 16 0 -1.990837 -0.277799 -0.209890 16 8 0 -1.757923 -1.360382 -1.133634 17 8 0 -1.571755 1.232358 -0.351639 18 1 0 -0.760080 2.097267 1.398852 19 1 0 -0.914025 -1.620062 1.807001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448602 0.000000 3 C 2.468548 1.414050 0.000000 4 C 2.782030 2.449989 1.459643 0.000000 5 H 2.716990 2.171605 3.427071 4.611121 0.000000 6 H 1.089549 2.180466 2.801836 2.667490 3.660784 7 C 2.497877 1.424516 2.445249 3.750088 1.088780 8 C 3.761913 2.452601 1.421684 2.519230 3.897696 9 H 3.860001 3.420433 2.190170 1.092202 5.541142 10 C 4.252505 2.821431 2.431682 3.766574 3.421239 11 C 3.748262 2.433169 2.807455 4.247291 2.149239 12 H 4.628871 3.433773 2.171789 2.749610 4.986870 13 H 5.337673 3.909022 3.425087 4.658523 4.306663 14 H 4.634196 3.426187 3.897352 5.334595 2.487151 15 S 2.093816 2.756121 3.109237 2.872105 4.039194 16 O 2.868334 3.220878 3.763487 3.938185 3.808505 17 O 2.699156 2.897291 2.490997 1.666223 4.768660 18 H 2.705271 2.804441 2.199245 1.094911 4.925835 19 H 1.087938 2.167792 3.430421 3.869350 2.447864 6 7 8 9 10 6 H 0.000000 7 C 3.398866 0.000000 8 C 4.203938 2.809044 0.000000 9 H 3.723545 4.601865 2.726624 0.000000 10 C 4.917696 2.429427 1.380980 4.085050 0.000000 11 C 4.587851 1.379434 2.423132 4.855936 1.417528 12 H 4.925018 3.898294 1.089326 2.511282 2.149362 13 H 5.997199 3.404188 2.152305 4.796703 1.087833 14 H 5.525431 2.148527 3.400800 5.922127 2.166374 15 S 2.544461 3.707039 4.214680 3.627814 4.859955 16 O 3.657661 3.643875 4.550801 4.615861 4.837655 17 O 2.784464 4.107968 3.527688 2.156499 4.541994 18 H 2.165686 4.207030 3.413928 1.821835 4.603763 19 H 1.780010 2.686240 4.608041 4.944870 4.852735 11 12 13 14 15 11 C 0.000000 12 H 3.416441 0.000000 13 H 2.166925 2.491778 0.000000 14 H 1.090083 4.305068 2.475116 0.000000 15 S 4.640512 4.844700 5.833436 5.514829 0.000000 16 O 4.427313 5.265784 5.708587 5.095390 1.442060 17 O 4.776151 3.858206 5.445670 5.787260 1.573625 18 H 4.919164 3.677153 5.542226 5.999959 3.121498 19 H 4.053885 5.556615 5.917250 4.755967 2.651235 16 17 18 19 16 O 0.000000 17 O 2.714493 0.000000 18 H 4.400513 2.114498 0.000000 19 H 3.070332 3.637120 3.742836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266394 0.8379573 0.7037674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9183796247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= -0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 -0.000012 -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) = -0.396034175525E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-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=1.37D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.25D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=4.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.73D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020601792 0.000690901 -0.023313785 2 6 0.001765365 -0.002839950 -0.007146556 3 6 -0.001082205 -0.006065003 -0.007275401 4 6 -0.038195663 -0.019576930 -0.023556220 5 1 0.000066848 0.000057992 0.000040146 6 1 0.000781190 -0.000684852 0.000411147 7 6 -0.001437570 0.002019326 0.003071632 8 6 -0.003803834 0.001150817 0.004318785 9 1 -0.001717709 -0.001147517 -0.001533354 10 6 0.000680909 -0.002475381 0.002423084 11 6 0.002745277 0.002793164 -0.000539756 12 1 -0.000235659 -0.000017571 0.000181985 13 1 -0.000131643 0.000240189 0.000031734 14 1 -0.000105886 -0.000042250 -0.000000585 15 16 0.015095738 -0.007756948 0.032886640 16 8 0.005454755 0.003138129 0.001619579 17 8 0.039707409 0.029626295 0.019541974 18 1 0.001822572 0.000965930 0.000268060 19 1 -0.000808103 -0.000076340 -0.001429109 ------------------------------------------------------------------- Cartesian Forces: Max 0.039707409 RMS 0.011742812 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= -0.0023361188 Current lowest Hessian eigenvalue = 0.0002823461 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007324 at pt 19 Maximum DWI gradient std dev = 0.002620192 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.65798 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760505 -0.607362 1.432115 2 6 0 0.547667 -0.327216 0.860325 3 6 0 0.803577 0.961949 0.342796 4 6 0 -0.298724 1.929133 0.415772 5 1 0 1.256026 -2.375786 0.962503 6 1 0 -1.147106 0.104116 2.162988 7 6 0 1.459996 -1.378551 0.576169 8 6 0 1.952029 1.185532 -0.458158 9 1 0 -0.183438 2.854577 -0.156544 10 6 0 2.822116 0.145692 -0.735487 11 6 0 2.569088 -1.144895 -0.214897 12 1 0 2.131207 2.178346 -0.868771 13 1 0 3.697293 0.304798 -1.361824 14 1 0 3.256050 -1.956722 -0.453878 15 16 0 -1.987904 -0.279283 -0.203437 16 8 0 -1.755746 -1.359042 -1.132960 17 8 0 -1.556818 1.243610 -0.344351 18 1 0 -0.749604 2.103093 1.400479 19 1 0 -0.919232 -1.620678 1.797946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454901 0.000000 3 C 2.468949 1.412542 0.000000 4 C 2.771281 2.450533 1.468276 0.000000 5 H 2.722914 2.169989 3.424796 4.609608 0.000000 6 H 1.090797 2.180650 2.802525 2.665183 3.655972 7 C 2.501600 1.420702 2.441985 3.749612 1.088731 8 C 3.761042 2.449293 1.417906 2.526377 3.896882 9 H 3.852514 3.419407 2.192163 1.094205 5.539046 10 C 4.254499 2.818400 2.429706 3.774348 3.419599 11 C 3.753369 2.431223 2.804789 4.251086 2.150696 12 H 4.627768 3.431503 2.170280 2.759840 4.985943 13 H 5.339484 3.906089 3.422158 4.665454 4.306717 14 H 4.637937 3.423122 3.894606 5.337844 2.486332 15 S 2.071032 2.750091 3.103449 2.848482 4.034578 16 O 2.852216 3.216140 3.756992 3.915811 3.807296 17 O 2.686269 2.889220 2.474463 1.621890 4.766549 18 H 2.710661 2.807327 2.198471 1.096907 4.926940 19 H 1.088961 2.168864 3.428630 3.859610 2.449470 6 7 8 9 10 6 H 0.000000 7 C 3.393122 0.000000 8 C 4.200536 2.808283 0.000000 9 H 3.724771 4.599687 2.727068 0.000000 10 C 4.915040 2.428813 1.383919 4.087370 0.000000 11 C 4.585244 1.382196 2.422979 4.855470 1.414444 12 H 4.923548 3.897421 1.089214 2.514386 2.151001 13 H 5.994395 3.405140 2.153660 4.797306 1.087909 14 H 5.521126 2.149672 3.402095 5.921747 2.165121 15 S 2.540454 3.701917 4.211132 3.616542 4.857981 16 O 3.657123 3.641771 4.547286 4.602187 4.835187 17 O 2.784431 4.101737 3.511172 2.125243 4.531388 18 H 2.176083 4.205195 3.405183 1.819228 4.599017 19 H 1.777666 2.685534 4.605319 4.938556 4.851396 11 12 13 14 15 11 C 0.000000 12 H 3.415146 0.000000 13 H 2.165618 2.491166 0.000000 14 H 1.089997 4.305369 2.476598 0.000000 15 S 4.638490 4.842487 5.831335 5.511404 0.000000 16 O 4.426385 5.262253 5.705819 5.092787 1.443534 17 O 4.769152 3.840608 5.433442 5.780815 1.588992 18 H 4.916562 3.668001 5.535258 5.997167 3.127563 19 H 4.055402 5.554200 5.916410 4.755694 2.635703 16 17 18 19 16 O 0.000000 17 O 2.726770 0.000000 18 H 4.406474 2.105881 0.000000 19 H 3.059153 3.633194 3.748763 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328131 0.8405087 0.7049001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2019122815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= -0.000026 -0.000045 -0.000131 Rot= 1.000000 0.000005 -0.000007 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.456289477859E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.82D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.62D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019629420 0.000311992 -0.023174159 2 6 0.000663298 -0.003385330 -0.007153440 3 6 -0.002093550 -0.005436034 -0.007717319 4 6 -0.034966048 -0.018518360 -0.022334385 5 1 0.000107522 0.000035514 0.000064440 6 1 0.000626628 -0.000700076 0.000197955 7 6 -0.001148114 0.001639648 0.002966633 8 6 -0.003527821 0.001191320 0.004129236 9 1 -0.001483673 -0.001025195 -0.001414209 10 6 0.000646278 -0.002007915 0.002564507 11 6 0.002694020 0.002556423 -0.000188278 12 1 -0.000217774 0.000002325 0.000197475 13 1 -0.000126437 0.000251049 0.000052747 14 1 -0.000081469 -0.000033338 0.000016126 15 16 0.015119761 -0.007536685 0.033656261 16 8 0.005786997 0.003822055 0.001877261 17 8 0.036837273 0.028083673 0.017763150 18 1 0.001679781 0.000869749 0.000015943 19 1 -0.000887251 -0.000120815 -0.001519944 ------------------------------------------------------------------- Cartesian Forces: Max 0.036837273 RMS 0.011204644 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 = 0.000007446 at pt 29 Maximum DWI gradient std dev = 0.002563900 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.92379 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771092 -0.607338 1.419338 2 6 0 0.547747 -0.329201 0.856312 3 6 0 0.802172 0.959034 0.338413 4 6 0 -0.316939 1.919358 0.403810 5 1 0 1.256881 -2.375639 0.963037 6 1 0 -1.143601 0.099624 2.163839 7 6 0 1.459435 -1.377753 0.577775 8 6 0 1.950146 1.186194 -0.455937 9 1 0 -0.192342 2.848183 -0.165408 10 6 0 2.822463 0.144717 -0.734019 11 6 0 2.570561 -1.143539 -0.214891 12 1 0 2.129855 2.178445 -0.867403 13 1 0 3.696511 0.306489 -1.361377 14 1 0 3.255634 -1.956895 -0.453691 15 16 0 -1.984771 -0.280816 -0.196363 16 8 0 -1.753260 -1.357289 -1.132123 17 8 0 -1.542309 1.254817 -0.337461 18 1 0 -0.739388 2.108651 1.400602 19 1 0 -0.925307 -1.621662 1.787655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460717 0.000000 3 C 2.469228 1.411560 0.000000 4 C 2.760752 2.451215 1.476113 0.000000 5 H 2.729060 2.168449 3.423004 4.608323 0.000000 6 H 1.092172 2.180407 2.802999 2.663176 3.651186 7 C 2.505398 1.417117 2.439234 3.749228 1.088683 8 C 3.760127 2.446455 1.414368 2.533055 3.896249 9 H 3.845387 3.418686 2.193577 1.096471 5.537323 10 C 4.256310 2.815686 2.427920 3.781514 3.418075 11 C 3.758306 2.429486 2.802527 4.254619 2.152054 12 H 4.626583 3.429657 2.168800 2.769460 4.985205 13 H 5.341061 3.903455 3.419399 4.671724 4.306797 14 H 4.641559 3.420256 3.892242 5.340779 2.485454 15 S 2.046979 2.743011 3.096815 2.825356 4.029987 16 O 2.834966 3.210213 3.749408 3.893395 3.806268 17 O 2.673713 2.881413 2.457822 1.578807 4.765183 18 H 2.716239 2.809997 2.196878 1.099041 4.928022 19 H 1.090088 2.169733 3.427022 3.850190 2.451616 6 7 8 9 10 6 H 0.000000 7 C 3.387335 0.000000 8 C 4.197039 2.807701 0.000000 9 H 3.726240 4.597742 2.727063 0.000000 10 C 4.912156 2.428285 1.386702 4.089144 0.000000 11 C 4.582446 1.384838 2.422948 4.854888 1.411578 12 H 4.921935 3.896735 1.089110 2.516734 2.152567 13 H 5.991379 3.406096 2.154876 4.797263 1.087983 14 H 5.516702 2.150735 3.403427 5.921184 2.164022 15 S 2.534335 3.696636 4.207501 3.606160 4.855888 16 O 3.654811 3.639447 4.543319 4.588790 4.832364 17 O 2.783872 4.096163 3.495138 2.095431 4.521152 18 H 2.186803 4.203199 3.395770 1.816193 4.593520 19 H 1.775385 2.685199 4.602824 4.932668 4.850229 11 12 13 14 15 11 C 0.000000 12 H 3.414026 0.000000 13 H 2.164434 2.490510 0.000000 14 H 1.089907 4.305760 2.478139 0.000000 15 S 4.636344 4.840290 5.829163 5.507931 0.000000 16 O 4.425204 5.258333 5.702693 5.090070 1.445005 17 O 4.762650 3.823443 5.421528 5.774847 1.604322 18 H 4.913483 3.658043 5.527523 5.993936 3.132224 19 H 4.057078 5.551951 5.915688 4.755658 2.618522 16 17 18 19 16 O 0.000000 17 O 2.738445 0.000000 18 H 4.410824 2.096325 0.000000 19 H 3.046391 3.629179 3.754944 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392716 0.8431615 0.7060278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5008599061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= -0.000029 -0.000049 -0.000164 Rot= 1.000000 0.000003 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511822789565E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.73D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018062136 -0.000179570 -0.022334529 2 6 -0.000499528 -0.003745687 -0.007118018 3 6 -0.003001578 -0.004856460 -0.007920366 4 6 -0.029496961 -0.016063253 -0.019819691 5 1 0.000148022 0.000013589 0.000096008 6 1 0.000451118 -0.000703663 -0.000009707 7 6 -0.000815911 0.001178704 0.002746291 8 6 -0.003149131 0.001155850 0.003766235 9 1 -0.001162813 -0.000845129 -0.001251254 10 6 0.000592328 -0.001422419 0.002665915 11 6 0.002548612 0.002248606 0.000236852 12 1 -0.000190757 0.000024248 0.000216541 13 1 -0.000110411 0.000255983 0.000084340 14 1 -0.000044786 -0.000016068 0.000042028 15 16 0.014601177 -0.007035099 0.033553311 16 8 0.006045949 0.004550500 0.002116485 17 8 0.031609850 0.024871349 0.014688634 18 1 0.001469494 0.000741258 -0.000194264 19 1 -0.000932539 -0.000172740 -0.001564811 ------------------------------------------------------------------- Cartesian Forces: Max 0.033553311 RMS 0.010136631 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 = 0.000007441 at pt 29 Maximum DWI gradient std dev = 0.002797968 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 3.18955 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782107 -0.607665 1.405382 2 6 0 0.547087 -0.331667 0.851715 3 6 0 0.800030 0.956028 0.333312 4 6 0 -0.333766 1.910111 0.392029 5 1 0 1.258165 -2.375628 0.963922 6 1 0 -1.140926 0.094443 2.163324 7 6 0 1.459009 -1.377150 0.579448 8 6 0 1.948254 1.186907 -0.453667 9 1 0 -0.199868 2.842370 -0.174211 10 6 0 2.822826 0.143997 -0.732275 11 6 0 2.572140 -1.142190 -0.214588 12 1 0 2.128539 2.178729 -0.865663 13 1 0 3.695785 0.308451 -1.360573 14 1 0 3.255487 -1.956923 -0.453230 15 16 0 -1.981364 -0.282433 -0.188341 16 8 0 -1.750280 -1.354912 -1.131052 17 8 0 -1.528643 1.265815 -0.331295 18 1 0 -0.729369 2.114006 1.399303 19 1 0 -0.932485 -1.623216 1.775643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466109 0.000000 3 C 2.469337 1.410985 0.000000 4 C 2.750835 2.452098 1.482975 0.000000 5 H 2.735560 2.167026 3.421621 4.607480 0.000000 6 H 1.093701 2.179742 2.803316 2.661887 3.646294 7 C 2.509357 1.413777 2.436915 3.749034 1.088631 8 C 3.759178 2.444046 1.411050 2.538867 3.895823 9 H 3.838862 3.418329 2.194461 1.098937 5.536128 10 C 4.257947 2.813231 2.426226 3.787782 3.416688 11 C 3.763109 2.427919 2.800551 4.257795 2.153320 12 H 4.625310 3.428187 2.167366 2.777929 4.984687 13 H 5.342405 3.901060 3.416724 4.676988 4.306919 14 H 4.645116 3.417568 3.890142 5.343328 2.484538 15 S 2.020878 2.734447 3.089022 2.803330 4.025385 16 O 2.815890 3.202544 3.740172 3.871261 3.805460 17 O 2.661445 2.874042 2.441390 1.538195 4.764871 18 H 2.722188 2.812562 2.194609 1.101215 4.929165 19 H 1.091353 2.170455 3.425554 3.841517 2.454377 6 7 8 9 10 6 H 0.000000 7 C 3.381407 0.000000 8 C 4.193466 2.807325 0.000000 9 H 3.728373 4.596109 2.726368 0.000000 10 C 4.909000 2.427859 1.389301 4.090150 0.000000 11 C 4.579365 1.387357 2.423032 4.854109 1.408943 12 H 4.920204 3.896267 1.089016 2.517936 2.154057 13 H 5.988107 3.407066 2.155928 4.796281 1.088054 14 H 5.512069 2.151719 3.404779 5.920350 2.163083 15 S 2.525609 3.691080 4.203719 3.596988 4.853653 16 O 3.650322 3.636735 4.538595 4.575642 4.828980 17 O 2.783085 4.091550 3.479944 2.067811 4.511600 18 H 2.198122 4.201111 3.385658 1.812963 4.587227 19 H 1.773160 2.685270 4.600573 4.927486 4.849232 11 12 13 14 15 11 C 0.000000 12 H 3.413090 0.000000 13 H 2.163381 2.489807 0.000000 14 H 1.089818 4.306244 2.479728 0.000000 15 S 4.634033 4.838118 5.826945 5.504425 0.000000 16 O 4.423626 5.253788 5.699042 5.087197 1.446483 17 O 4.756945 3.807090 5.410231 5.769646 1.619403 18 H 4.909931 3.647177 5.518961 5.990277 3.135446 19 H 4.058916 5.549879 5.915072 4.755875 2.599053 16 17 18 19 16 O 0.000000 17 O 2.748990 0.000000 18 H 4.413428 2.086441 0.000000 19 H 3.031444 3.625065 3.761610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461595 0.8459568 0.7071467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8163298558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= -0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 0.000009 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559967337460E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015925325 -0.000778203 -0.020717446 2 6 -0.001621249 -0.003916559 -0.007067281 3 6 -0.003660002 -0.004369636 -0.007845975 4 6 -0.022100235 -0.012259582 -0.016130466 5 1 0.000184596 -0.000005693 0.000133520 6 1 0.000275550 -0.000700460 -0.000185155 7 6 -0.000477995 0.000667630 0.002413083 8 6 -0.002675984 0.001034638 0.003237545 9 1 -0.000776482 -0.000618183 -0.001052084 10 6 0.000538123 -0.000776196 0.002721502 11 6 0.002326341 0.001901842 0.000716506 12 1 -0.000154435 0.000046571 0.000238825 13 1 -0.000081045 0.000253293 0.000127148 14 1 0.000004900 0.000010273 0.000079820 15 16 0.013374382 -0.006311335 0.032462088 16 8 0.006239826 0.005270013 0.002299903 17 8 0.024242765 0.020183635 0.010451097 18 1 0.001214477 0.000600340 -0.000332163 19 1 -0.000928208 -0.000232386 -0.001550464 ------------------------------------------------------------------- Cartesian Forces: Max 0.032462088 RMS 0.008629156 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 = 0.000007029 at pt 29 Maximum DWI gradient std dev = 0.003439063 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 3.45518 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793797 -0.608592 1.389754 2 6 0 0.545419 -0.334788 0.846073 3 6 0 0.796987 0.952673 0.327189 4 6 0 -0.348159 1.902130 0.380750 5 1 0 1.260066 -2.375782 0.965393 6 1 0 -1.139192 0.088084 2.161302 7 6 0 1.458743 -1.376824 0.581201 8 6 0 1.946336 1.187652 -0.451351 9 1 0 -0.205335 2.837468 -0.183064 10 6 0 2.823243 0.143626 -0.730093 11 6 0 2.573893 -1.140805 -0.213814 12 1 0 2.127304 2.179286 -0.863289 13 1 0 3.695250 0.310807 -1.359113 14 1 0 3.255848 -1.956660 -0.452220 15 16 0 -1.977649 -0.284187 -0.178908 16 8 0 -1.746491 -1.351557 -1.129648 17 8 0 -1.516627 1.276286 -0.326452 18 1 0 -0.719473 2.119301 1.396670 19 1 0 -0.941010 -1.625723 1.761245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471074 0.000000 3 C 2.469249 1.410703 0.000000 4 C 2.742336 2.453326 1.488522 0.000000 5 H 2.742517 2.165783 3.420579 4.607465 0.000000 6 H 1.095418 2.178661 2.803618 2.662115 3.641054 7 C 2.513539 1.410729 2.434954 3.749216 1.088574 8 C 3.758256 2.442069 1.407956 2.543143 3.895664 9 H 3.833455 3.418474 2.194871 1.101427 5.535732 10 C 4.259409 2.810989 2.424482 3.792637 3.415496 11 C 3.767760 2.426464 2.798701 4.260440 2.154493 12 H 4.623992 3.427075 2.166001 2.784307 4.984459 13 H 5.343511 3.898855 3.414020 4.680661 4.307112 14 H 4.648632 3.415034 3.888148 5.345369 2.483634 15 S 1.991845 2.723788 3.079702 2.783602 4.020821 16 O 2.794103 3.192201 3.728422 3.850080 3.804947 17 O 2.649644 2.867475 2.425857 1.502376 4.766182 18 H 2.728914 2.815255 2.191908 1.103236 4.930552 19 H 1.092810 2.171066 3.424220 3.834448 2.457784 6 7 8 9 10 6 H 0.000000 7 C 3.375195 0.000000 8 C 4.189926 2.807214 0.000000 9 H 3.731923 4.594945 2.724620 0.000000 10 C 4.905521 2.427575 1.391637 4.090026 0.000000 11 C 4.575843 1.389717 2.423214 4.853010 1.406585 12 H 4.918462 3.896081 1.088935 2.517363 2.155455 13 H 5.984543 3.408061 2.156755 4.793920 1.088123 14 H 5.507073 2.152616 3.406101 5.919113 2.162304 15 S 2.513599 3.685162 4.199785 3.589686 4.851329 16 O 3.643039 3.633342 4.532620 4.562797 4.824696 17 O 2.782660 4.088479 3.466348 2.043853 4.503367 18 H 2.210580 4.199108 3.374861 1.809879 4.580092 19 H 1.771005 2.685753 4.598634 4.923579 4.848398 11 12 13 14 15 11 C 0.000000 12 H 3.412369 0.000000 13 H 2.162482 2.489078 0.000000 14 H 1.089734 4.306813 2.481317 0.000000 15 S 4.631582 4.836084 5.824833 5.501033 0.000000 16 O 4.421413 5.248246 5.694616 5.084138 1.447971 17 O 4.752617 3.792339 5.400204 5.765785 1.633825 18 H 4.905935 3.635265 5.509516 5.986236 3.137229 19 H 4.060855 5.548047 5.914532 4.756319 2.576536 16 17 18 19 16 O 0.000000 17 O 2.757448 0.000000 18 H 4.414058 2.077325 0.000000 19 H 3.013508 3.620977 3.769244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536226 0.8489231 0.7082304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1450099345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= -0.000016 -0.000058 -0.000231 Rot= 1.000000 -0.000010 0.000022 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598897071801E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.79D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.18D-06 Max=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013191614 -0.001474365 -0.018157782 2 6 -0.002574936 -0.003902478 -0.006993207 3 6 -0.003935711 -0.003956959 -0.007441288 4 6 -0.013690643 -0.007557728 -0.011730471 5 1 0.000212050 -0.000020549 0.000172668 6 1 0.000126961 -0.000694870 -0.000296647 7 6 -0.000178643 0.000141147 0.001961132 8 6 -0.002108915 0.000821599 0.002551185 9 1 -0.000369952 -0.000372190 -0.000830249 10 6 0.000517114 -0.000146962 0.002715911 11 6 0.002053594 0.001547111 0.001223647 12 1 -0.000108378 0.000066419 0.000261086 13 1 -0.000034661 0.000239910 0.000180967 14 1 0.000068320 0.000045247 0.000133500 15 16 0.011214570 -0.005382930 0.030161982 16 8 0.006364736 0.005899291 0.002366886 17 8 0.015552018 0.014580241 0.005563293 18 1 0.000937772 0.000467909 -0.000384288 19 1 -0.000853683 -0.000299841 -0.001458324 ------------------------------------------------------------------- Cartesian Forces: Max 0.030161982 RMS 0.006899606 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 = 0.000005829 at pt 33 Maximum DWI gradient std dev = 0.004456637 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 3.72043 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806007 -0.610585 1.372433 2 6 0 0.542384 -0.338789 0.838765 3 6 0 0.792924 0.948698 0.319746 4 6 0 -0.358479 1.896599 0.370522 5 1 0 1.262815 -2.376146 0.967778 6 1 0 -1.138402 0.079809 2.157886 7 6 0 1.458668 -1.376941 0.582965 8 6 0 1.944455 1.188365 -0.449097 9 1 0 -0.207707 2.834016 -0.191963 10 6 0 2.823813 0.143740 -0.727268 11 6 0 2.575912 -1.139345 -0.212266 12 1 0 2.126314 2.180225 -0.859935 13 1 0 3.695256 0.313654 -1.356456 14 1 0 3.257202 -1.955834 -0.450089 15 16 0 -1.973830 -0.286082 -0.167672 16 8 0 -1.741435 -1.346717 -1.127824 17 8 0 -1.507658 1.285625 -0.323854 18 1 0 -0.709812 2.124731 1.392804 19 1 0 -0.950730 -1.629850 1.744017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475409 0.000000 3 C 2.469027 1.410593 0.000000 4 C 2.736801 2.455150 1.492255 0.000000 5 H 2.749722 2.164830 3.419843 4.608867 0.000000 6 H 1.097300 2.177233 2.804237 2.665272 3.635095 7 C 2.517799 1.408109 2.433330 3.750096 1.088508 8 C 3.757557 2.440613 1.405199 2.544971 3.895883 9 H 3.830219 3.419317 2.194888 1.103572 5.536535 10 C 4.260674 2.808952 2.422541 3.795345 3.414633 11 C 3.772033 2.425035 2.796785 4.262306 2.155551 12 H 4.622834 3.426346 2.164771 2.787232 4.984644 13 H 5.344382 3.896829 3.411226 4.681980 4.307418 14 H 4.651983 3.412655 3.886080 5.346755 2.482858 15 S 1.959856 2.710539 3.068743 2.768231 4.016650 16 O 2.769152 3.177927 3.713134 3.831019 3.804838 17 O 2.639189 2.862354 2.412554 1.475147 4.769947 18 H 2.737083 2.818489 2.189229 1.104781 4.932524 19 H 1.094495 2.171568 3.423125 3.830547 2.461562 6 7 8 9 10 6 H 0.000000 7 C 3.368571 0.000000 8 C 4.186796 2.807478 0.000000 9 H 3.738133 4.594505 2.721413 0.000000 10 C 4.901770 2.427509 1.393518 4.088307 0.000000 11 C 4.571661 1.391789 2.423440 4.851448 1.404632 12 H 4.917048 3.896298 1.088874 2.514216 2.156705 13 H 5.980763 3.409074 2.157249 4.789717 1.088191 14 H 5.501519 2.153379 3.407241 5.917338 2.161681 15 S 2.498006 3.679058 4.195968 3.585358 4.849255 16 O 3.632426 3.628825 4.524721 4.550460 4.819067 17 O 2.783770 4.087868 3.455753 2.026026 4.497586 18 H 2.225027 4.197601 3.363706 1.807397 4.572258 19 H 1.769023 2.686485 4.597192 4.922012 4.847684 11 12 13 14 15 11 C 0.000000 12 H 3.411915 0.000000 13 H 2.161783 2.488413 0.000000 14 H 1.089664 4.307420 2.482734 0.000000 15 S 4.629276 4.834571 5.823351 5.498320 0.000000 16 O 4.418228 5.241237 5.689175 5.081016 1.449430 17 O 4.750629 3.780666 5.392708 5.764276 1.646807 18 H 4.901676 3.622365 5.499369 5.982012 3.137650 19 H 4.062615 5.546659 5.913993 4.756790 2.550882 16 17 18 19 16 O 0.000000 17 O 2.762290 0.000000 18 H 4.412343 2.070646 0.000000 19 H 2.992131 3.617492 3.778660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616383 0.8519924 0.7091956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4703842096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000021 -0.000065 -0.000247 Rot= 1.000000 -0.000023 0.000039 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628510983946E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.14D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009897739 -0.002221206 -0.014513964 2 6 -0.003158979 -0.003706574 -0.006826422 3 6 -0.003756988 -0.003538333 -0.006686091 4 6 -0.006234793 -0.003135293 -0.007683256 5 1 0.000222341 -0.000029735 0.000201384 6 1 0.000044223 -0.000688183 -0.000304765 7 6 0.000025912 -0.000342405 0.001392034 8 6 -0.001480280 0.000532310 0.001758887 9 1 -0.000030678 -0.000163391 -0.000619211 10 6 0.000581949 0.000343810 0.002629825 11 6 0.001788320 0.001219315 0.001698866 12 1 -0.000054930 0.000077851 0.000273258 13 1 0.000030693 0.000212556 0.000241660 14 1 0.000142826 0.000084136 0.000205320 15 16 0.007968699 -0.004216423 0.026429953 16 8 0.006388830 0.006316891 0.002229693 17 8 0.007441231 0.009260819 0.001209386 18 1 0.000669220 0.000364307 -0.000366157 19 1 -0.000689856 -0.000370449 -0.001270398 ------------------------------------------------------------------- Cartesian Forces: Max 0.026429953 RMS 0.005294640 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 = 0.000003854 at pt 33 Maximum DWI gradient std dev = 0.004966631 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 3.98505 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817516 -0.614260 1.355001 2 6 0 0.537882 -0.343741 0.829385 3 6 0 0.787996 0.944037 0.311031 4 6 0 -0.363741 1.894355 0.361633 5 1 0 1.266462 -2.376768 0.971213 6 1 0 -1.137894 0.068905 2.154236 7 6 0 1.458775 -1.377706 0.584459 8 6 0 1.942809 1.188893 -0.447194 9 1 0 -0.206439 2.832315 -0.200905 10 6 0 2.824763 0.144405 -0.723664 11 6 0 2.578312 -1.137819 -0.209609 12 1 0 2.125879 2.181549 -0.855459 13 1 0 3.696469 0.316899 -1.351896 14 1 0 3.260280 -1.954124 -0.445926 15 16 0 -1.970666 -0.287933 -0.154946 16 8 0 -1.734723 -1.339964 -1.125673 17 8 0 -1.502943 1.293247 -0.324096 18 1 0 -0.700863 2.130463 1.387781 19 1 0 -0.960263 -1.636386 1.724853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478700 0.000000 3 C 2.468973 1.410539 0.000000 4 C 2.736026 2.457802 1.494042 0.000000 5 H 2.756209 2.164288 3.419432 4.612118 0.000000 6 H 1.099151 2.175714 2.805764 2.673014 3.627918 7 C 2.521524 1.406099 2.432118 3.752012 1.088434 8 C 3.757480 2.439763 1.403016 2.544022 3.896570 9 H 3.830553 3.420942 2.194669 1.104972 5.538758 10 C 4.261761 2.807146 2.420419 3.795622 3.414267 11 C 3.775416 2.423515 2.794714 4.263340 2.156452 12 H 4.622364 3.426007 2.163809 2.786037 4.985337 13 H 5.345129 3.895010 3.408496 4.680796 4.307854 14 H 4.654782 3.410455 3.883879 5.347567 2.482382 15 S 1.927740 2.695336 3.056976 2.758884 4.013784 16 O 2.742564 3.159026 3.693899 3.814772 3.805128 17 O 2.632064 2.859234 2.402860 1.459224 4.776656 18 H 2.747396 2.822761 2.187166 1.105613 4.935487 19 H 1.096316 2.171919 3.422555 3.831492 2.464638 6 7 8 9 10 6 H 0.000000 7 C 3.361483 0.000000 8 C 4.184799 2.808207 0.000000 9 H 3.748431 4.594998 2.716756 0.000000 10 C 4.898026 2.427741 1.394716 4.084890 0.000000 11 C 4.566633 1.393360 2.423613 4.849421 1.403242 12 H 4.916680 3.897010 1.088835 2.508315 2.157722 13 H 5.977083 3.410048 2.157355 4.783805 1.088256 14 H 5.495219 2.153921 3.407974 5.915081 2.161166 15 S 2.480557 3.673607 4.193055 3.584768 4.848349 16 O 3.619243 3.622762 4.514387 4.538585 4.811846 17 O 2.788262 4.090383 3.449529 2.016142 4.495390 18 H 2.242425 4.197215 3.353013 1.805817 4.564281 19 H 1.767467 2.686849 4.596500 4.924031 4.846944 11 12 13 14 15 11 C 0.000000 12 H 3.411748 0.000000 13 H 2.161319 2.487995 0.000000 14 H 1.089624 4.307943 2.483664 0.000000 15 S 4.628012 4.834330 5.823652 5.497605 0.000000 16 O 4.413876 5.232429 5.682800 5.078317 1.450775 17 O 4.751824 3.773563 5.389203 5.766157 1.657561 18 H 4.897583 3.609046 5.489205 5.978043 3.137044 19 H 4.063524 5.546071 5.913278 4.756703 2.524456 16 17 18 19 16 O 0.000000 17 O 2.762254 0.000000 18 H 4.407967 2.067555 0.000000 19 H 2.968695 3.615998 3.790785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697708 0.8548778 0.7098953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7589669055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000099 -0.000081 -0.000221 Rot= 1.000000 -0.000036 0.000059 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650611488709E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006416897 -0.002869506 -0.010098781 2 6 -0.003161739 -0.003341034 -0.006418420 3 6 -0.003231974 -0.003035018 -0.005716819 4 6 -0.001845633 -0.000442522 -0.005148037 5 1 0.000207382 -0.000033996 0.000198237 6 1 0.000059336 -0.000674910 -0.000195158 7 6 0.000106804 -0.000696769 0.000753345 8 6 -0.000904770 0.000224324 0.001005633 9 1 0.000147072 -0.000050329 -0.000473410 10 6 0.000770637 0.000574671 0.002473668 11 6 0.001630210 0.000944122 0.002039309 12 1 -0.000005388 0.000072279 0.000258849 13 1 0.000106040 0.000174302 0.000297791 14 1 0.000216105 0.000115138 0.000285664 15 16 0.003981869 -0.002807728 0.021508876 16 8 0.006241240 0.006428746 0.001835576 17 8 0.002101753 0.005546958 -0.001278117 18 1 0.000449857 0.000295942 -0.000326400 19 1 -0.000451904 -0.000424671 -0.001001807 ------------------------------------------------------------------- Cartesian Forces: Max 0.021508876 RMS 0.004025552 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 = 0.000002011 at pt 33 Maximum DWI gradient std dev = 0.004006611 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26442 NET REACTION COORDINATE UP TO THIS POINT = 4.24946 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826543 -0.620021 1.340237 2 6 0 0.532465 -0.349454 0.818155 3 6 0 0.782587 0.938898 0.301349 4 6 0 -0.365445 1.894522 0.353230 5 1 0 1.270655 -2.377718 0.975163 6 1 0 -1.135948 0.055021 2.152666 7 6 0 1.459005 -1.379218 0.585247 8 6 0 1.941560 1.189053 -0.445932 9 1 0 -0.202717 2.831627 -0.210570 10 6 0 2.826463 0.145462 -0.719227 11 6 0 2.581349 -1.136278 -0.205676 12 1 0 2.126208 2.182981 -0.850305 13 1 0 3.699660 0.320327 -1.344828 14 1 0 3.265790 -1.951416 -0.438818 15 16 0 -1.969263 -0.289345 -0.141762 16 8 0 -1.726258 -1.331111 -1.123543 17 8 0 -1.502075 1.299325 -0.326492 18 1 0 -0.692934 2.136605 1.381428 19 1 0 -0.967330 -1.645761 1.705916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480769 0.000000 3 C 2.469578 1.410497 0.000000 4 C 2.740387 2.461265 1.494619 0.000000 5 H 2.760619 2.164124 3.419383 4.616888 0.000000 6 H 1.100661 2.174424 2.808806 2.686151 3.618905 7 C 2.523910 1.404685 2.431420 3.754973 1.088353 8 C 3.758396 2.439358 1.401508 2.541381 3.897624 9 H 3.835106 3.423163 2.194381 1.105675 5.542027 10 C 4.262841 2.805515 2.418377 3.794424 3.414371 11 C 3.777578 2.421828 2.792665 4.264003 2.157190 12 H 4.623206 3.425931 2.163184 2.782092 4.986409 13 H 5.346059 3.893357 3.406148 4.678309 4.308348 14 H 4.656698 3.408421 3.881760 5.348312 2.482265 15 S 1.900388 2.680241 3.045917 2.754365 4.013214 16 O 2.717599 3.136187 3.671180 3.799655 3.805448 17 O 2.630251 2.857978 2.396617 1.451967 4.785706 18 H 2.760169 2.828315 2.185917 1.105914 4.939619 19 H 1.098038 2.172077 3.422789 3.837399 2.465429 6 7 8 9 10 6 H 0.000000 7 C 3.353748 0.000000 8 C 4.184471 2.809306 0.000000 9 H 3.763688 4.596288 2.711342 0.000000 10 C 4.894553 2.428218 1.395287 4.080460 0.000000 11 C 4.560621 1.394357 2.423678 4.847197 1.402382 12 H 4.918100 3.898106 1.088810 2.500779 2.158477 13 H 5.973773 3.410891 2.157224 4.777209 1.088314 14 H 5.487885 2.154203 3.408252 5.912710 2.160679 15 S 2.465239 3.670066 4.191982 3.586905 4.849898 16 O 3.606019 3.614993 4.501474 4.525824 4.803229 17 O 2.797958 4.095590 3.447470 2.012391 4.496875 18 H 2.263638 4.198304 3.343300 1.804945 4.556705 19 H 1.766545 2.685898 4.596549 4.929966 4.845892 11 12 13 14 15 11 C 0.000000 12 H 3.411771 0.000000 13 H 2.161015 2.487928 0.000000 14 H 1.089617 4.308272 2.483931 0.000000 15 S 4.629195 4.836043 5.827157 5.500590 0.000000 16 O 4.408618 5.221589 5.675984 5.076826 1.451971 17 O 4.756165 3.770897 5.390129 5.771695 1.666213 18 H 4.894036 3.595879 5.479619 5.974672 3.135978 19 H 4.062866 5.546487 5.912135 4.755272 2.501529 16 17 18 19 16 O 0.000000 17 O 2.757670 0.000000 18 H 4.400874 2.067060 0.000000 19 H 2.946322 3.618034 3.806163 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775486 0.8571857 0.7102135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9855854847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000217 -0.000118 -0.000150 Rot= 1.000000 -0.000039 0.000073 -0.000016 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) = -0.667368493662E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=6.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003419774 -0.003192539 -0.005879657 2 6 -0.002627725 -0.002853020 -0.005642025 3 6 -0.002607110 -0.002491268 -0.004783309 4 6 -0.000362571 0.000373332 -0.004050759 5 1 0.000168640 -0.000037571 0.000149707 6 1 0.000146326 -0.000644420 -0.000032161 7 6 0.000130244 -0.000873153 0.000137546 8 6 -0.000496079 -0.000048426 0.000424483 9 1 0.000167664 -0.000030494 -0.000412299 10 6 0.001046545 0.000567990 0.002306974 11 6 0.001641160 0.000708825 0.002174042 12 1 0.000024145 0.000047703 0.000209099 13 1 0.000171204 0.000138255 0.000337812 14 1 0.000270128 0.000128257 0.000349484 15 16 0.000237985 -0.001341001 0.016374559 16 8 0.005842845 0.006293490 0.001268210 17 8 -0.000426327 0.003441897 -0.001910409 18 1 0.000303352 0.000245221 -0.000302084 19 1 -0.000210654 -0.000433077 -0.000719212 ------------------------------------------------------------------- Cartesian Forces: Max 0.016374559 RMS 0.003063376 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 = 0.000001029 at pt 33 Maximum DWI gradient std dev = 0.003715422 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 4.51406 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832061 -0.627603 1.330074 2 6 0 0.527100 -0.355555 0.806015 3 6 0 0.777064 0.933525 0.290963 4 6 0 -0.365974 1.895320 0.344194 5 1 0 1.274757 -2.379127 0.978341 6 1 0 -1.130939 0.038587 2.154926 7 6 0 1.459387 -1.381388 0.584938 8 6 0 1.940716 1.188672 -0.445468 9 1 0 -0.198637 2.830570 -0.222068 10 6 0 2.829323 0.146654 -0.713895 11 6 0 2.585433 -1.134827 -0.200557 12 1 0 2.127090 2.183995 -0.845538 13 1 0 3.705326 0.323879 -1.334974 14 1 0 3.274046 -1.947938 -0.428489 15 16 0 -1.970323 -0.289947 -0.129122 16 8 0 -1.716374 -1.320149 -1.121876 17 8 0 -1.504004 1.304214 -0.329712 18 1 0 -0.685885 2.143012 1.373538 19 1 0 -0.970516 -1.657489 1.689091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481879 0.000000 3 C 2.471063 1.410492 0.000000 4 C 2.748515 2.465217 1.494797 0.000000 5 H 2.762288 2.164147 3.419627 4.622233 0.000000 6 H 1.101598 2.173478 2.813494 2.703956 3.607918 7 C 2.524709 1.403698 2.431216 3.758552 1.088273 8 C 3.760279 2.439089 1.400541 2.538451 3.898708 9 H 3.843089 3.425645 2.194077 1.106051 5.545522 10 C 4.264154 2.804027 2.416748 3.793060 3.414661 11 C 3.778805 2.420162 2.791033 4.264897 2.157766 12 H 4.625467 3.425917 2.162841 2.777439 4.987494 13 H 5.347493 3.891861 3.404417 4.675951 4.308751 14 H 4.657891 3.406669 3.880124 5.349525 2.482389 15 S 1.881199 2.667566 3.036691 2.751973 4.015183 16 O 2.696978 3.111331 3.645873 3.783144 3.805155 17 O 2.634068 2.858337 2.392889 1.448678 4.795781 18 H 2.774809 2.834829 2.185188 1.106003 4.944699 19 H 1.099422 2.172029 3.423763 3.846643 2.463164 6 7 8 9 10 6 H 0.000000 7 C 3.345293 0.000000 8 C 4.185667 2.810449 0.000000 9 H 3.783445 4.597923 2.706024 0.000000 10 C 4.891369 2.428704 1.395520 4.076008 0.000000 11 C 4.553748 1.394910 2.423693 4.845191 1.401853 12 H 4.921414 3.899237 1.088788 2.493147 2.158986 13 H 5.970784 3.411487 2.157067 4.771057 1.088361 14 H 5.479436 2.154298 3.408282 5.910692 2.160220 15 S 2.455479 3.669338 4.193163 3.589587 4.854810 16 O 3.595320 3.605887 4.486203 4.510171 4.793883 17 O 2.813257 4.102527 3.448600 2.011301 4.501695 18 H 2.288503 4.200653 3.334453 1.804468 4.549671 19 H 1.766186 2.683247 4.596982 4.938724 4.844383 11 12 13 14 15 11 C 0.000000 12 H 3.411841 0.000000 13 H 2.160760 2.488053 0.000000 14 H 1.089629 4.308400 2.483721 0.000000 15 S 4.633987 4.839673 5.834711 5.508354 0.000000 16 O 4.403262 5.208416 5.669485 5.077322 1.453054 17 O 4.763307 3.771596 5.395250 5.780658 1.673033 18 H 4.891168 3.583128 5.470651 5.971954 3.134814 19 H 4.060630 5.547658 5.910524 4.752349 2.485093 16 17 18 19 16 O 0.000000 17 O 2.749528 0.000000 18 H 4.391182 2.067357 0.000000 19 H 2.927736 3.623791 3.824186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849535 0.8585927 0.7101074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1455184020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000346 -0.000174 -0.000072 Rot= 1.000000 -0.000029 0.000079 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680451134033E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001409492 -0.003060326 -0.002852679 2 6 -0.001878699 -0.002336720 -0.004584071 3 6 -0.002041245 -0.002035662 -0.004014962 4 6 -0.000181394 0.000242581 -0.003579046 5 1 0.000120662 -0.000045305 0.000070510 6 1 0.000228492 -0.000583285 0.000086712 7 6 0.000189071 -0.000897279 -0.000351470 8 6 -0.000255280 -0.000277717 0.000019651 9 1 0.000114491 -0.000058478 -0.000396418 10 6 0.001327109 0.000465703 0.002178323 11 6 0.001764812 0.000501426 0.002126749 12 1 0.000027821 0.000013874 0.000134359 13 1 0.000212642 0.000115231 0.000358764 14 1 0.000293908 0.000125224 0.000374904 15 16 -0.002301375 -0.000182193 0.012128430 16 8 0.005175526 0.006042354 0.000697527 17 8 -0.001561586 0.002158626 -0.001617787 18 1 0.000217754 0.000197601 -0.000287430 19 1 -0.000043217 -0.000385657 -0.000492066 ------------------------------------------------------------------- Cartesian Forces: Max 0.012128430 RMS 0.002406413 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 = 0.000000383 at pt 33 Maximum DWI gradient std dev = 0.003716868 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 4.77869 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834407 -0.635891 1.324312 2 6 0 0.522639 -0.361595 0.794323 3 6 0 0.771796 0.928089 0.280277 4 6 0 -0.366632 1.895501 0.334275 5 1 0 1.278213 -2.381118 0.979448 6 1 0 -1.122984 0.021325 2.160460 7 6 0 1.460073 -1.383962 0.583459 8 6 0 1.940203 1.187628 -0.445870 9 1 0 -0.195679 2.828157 -0.235725 10 6 0 2.833539 0.147813 -0.707713 11 6 0 2.590781 -1.133582 -0.194619 12 1 0 2.127947 2.184088 -0.842404 13 1 0 3.713388 0.327641 -1.322640 14 1 0 3.284594 -1.944150 -0.415788 15 16 0 -1.973587 -0.289710 -0.117597 16 8 0 -1.705996 -1.307425 -1.121005 17 8 0 -1.508155 1.307893 -0.332629 18 1 0 -0.679455 2.149242 1.364382 19 1 0 -0.970373 -1.669936 1.675184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482465 0.000000 3 C 2.473041 1.410535 0.000000 4 C 2.758067 2.469196 1.494932 0.000000 5 H 2.761867 2.164171 3.419963 4.627227 0.000000 6 H 1.101977 2.172795 2.819132 2.723887 3.596146 7 C 2.524502 1.403025 2.431301 3.762156 1.088210 8 C 3.762609 2.438782 1.399937 2.535980 3.899450 9 H 3.852443 3.428046 2.193747 1.106333 5.548473 10 C 4.265811 2.802832 2.415727 3.792261 3.414827 11 C 3.779783 2.418921 2.790111 4.266306 2.158151 12 H 4.628443 3.425842 2.162659 2.773226 4.988217 13 H 5.349504 3.890689 3.403358 4.674411 4.308952 14 H 4.658933 3.405472 3.879229 5.351351 2.482577 15 S 1.869940 2.658555 3.029599 2.749844 4.018918 16 O 2.681456 3.087052 3.619471 3.764369 3.803975 17 O 2.641531 2.860304 2.391252 1.446762 4.805642 18 H 2.789728 2.841532 2.184634 1.106057 4.950232 19 H 1.100385 2.171809 3.425004 3.856796 2.458854 6 7 8 9 10 6 H 0.000000 7 C 3.336757 0.000000 8 C 4.187641 2.811249 0.000000 9 H 3.805248 4.599405 2.701386 0.000000 10 C 4.888404 2.428965 1.395645 4.072244 0.000000 11 C 4.546676 1.395205 2.423716 4.843700 1.401489 12 H 4.925779 3.900016 1.088770 2.486387 2.159263 13 H 5.967941 3.411778 2.156963 4.766002 1.088397 14 H 5.470547 2.154340 3.408273 5.909284 2.159857 15 S 2.451492 3.671360 4.196194 3.591101 4.862934 16 O 3.587966 3.596532 4.469437 4.490860 4.784967 17 O 2.831803 4.110435 3.452312 2.010768 4.509632 18 H 2.314842 4.203683 3.326307 1.804247 4.543173 19 H 1.766110 2.679684 4.597389 4.948188 4.842742 11 12 13 14 15 11 C 0.000000 12 H 3.411859 0.000000 13 H 2.160521 2.488101 0.000000 14 H 1.089638 4.308385 2.483401 0.000000 15 S 4.642361 4.844338 5.845934 5.520376 0.000000 16 O 4.398944 5.193015 5.664258 5.080230 1.454022 17 O 4.772958 3.774762 5.404214 5.792507 1.677856 18 H 4.888953 3.571081 5.462178 5.969803 3.133612 19 H 4.057789 5.548994 5.908881 4.748904 2.474980 16 17 18 19 16 O 0.000000 17 O 2.738717 0.000000 18 H 4.379439 2.067476 0.000000 19 H 2.913971 3.631527 3.842831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7923106 0.8589775 0.7096048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2486245717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000437 -0.000220 -0.000029 Rot= 1.000000 -0.000009 0.000078 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691171805677E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373967 -0.002593796 -0.001252265 2 6 -0.001220896 -0.001892276 -0.003540778 3 6 -0.001582494 -0.001719489 -0.003411683 4 6 -0.000277317 -0.000087986 -0.003258844 5 1 0.000081562 -0.000055777 -0.000004632 6 1 0.000257645 -0.000489195 0.000126453 7 6 0.000291363 -0.000837220 -0.000639207 8 6 -0.000122289 -0.000458347 -0.000257621 9 1 0.000056090 -0.000093362 -0.000386107 10 6 0.001545059 0.000374003 0.002082811 11 6 0.001878563 0.000344534 0.001985544 12 1 0.000015067 -0.000016461 0.000056846 13 1 0.000231212 0.000103936 0.000364240 14 1 0.000290541 0.000113599 0.000364164 15 16 -0.003431570 0.000421562 0.009207590 16 8 0.004331468 0.005732644 0.000229464 17 8 -0.002173902 0.001305322 -0.001054652 18 1 0.000172062 0.000155888 -0.000271893 19 1 0.000031805 -0.000307580 -0.000339429 ------------------------------------------------------------------- Cartesian Forces: Max 0.009207590 RMS 0.001995630 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 = 0.000000081 at pt 32 Maximum DWI gradient std dev = 0.003865586 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26502 NET REACTION COORDINATE UP TO THIS POINT = 5.04371 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834755 -0.643761 1.321249 2 6 0 0.519343 -0.367347 0.783803 3 6 0 0.766997 0.922630 0.269586 4 6 0 -0.367688 1.894712 0.323710 5 1 0 1.280979 -2.383679 0.978213 6 1 0 -1.113430 0.005166 2.167243 7 6 0 1.461197 -1.386701 0.581122 8 6 0 1.939937 1.185921 -0.447104 9 1 0 -0.194159 2.824188 -0.251178 10 6 0 2.839044 0.148916 -0.700797 11 6 0 2.597282 -1.132551 -0.188193 12 1 0 2.128304 2.183086 -0.841555 13 1 0 3.723411 0.331697 -1.308375 14 1 0 3.296597 -1.940390 -0.401856 15 16 0 -1.978187 -0.288984 -0.107131 16 8 0 -1.696092 -1.293446 -1.121064 17 8 0 -1.514179 1.310466 -0.334554 18 1 0 -0.673223 2.155102 1.354429 19 1 0 -0.968533 -1.681498 1.663965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482846 0.000000 3 C 2.474911 1.410599 0.000000 4 C 2.767143 2.472937 1.495120 0.000000 5 H 2.760674 2.164135 3.420235 4.631533 0.000000 6 H 1.102031 2.172238 2.824685 2.743196 3.585187 7 C 2.524112 1.402588 2.431455 3.765468 1.088175 8 C 3.764801 2.438414 1.399555 2.534101 3.899718 9 H 3.861290 3.430184 2.193386 1.106587 5.550614 10 C 4.267764 2.802067 2.415296 3.792169 3.414774 11 C 3.781032 2.418293 2.789851 4.268185 2.158351 12 H 4.631253 3.425675 2.162531 2.769653 4.988473 13 H 5.351945 3.889977 3.402873 4.673736 4.308970 14 H 4.660301 3.404907 3.878993 5.353637 2.482703 15 S 1.863752 2.652840 3.024229 2.747336 4.023416 16 O 2.669996 3.065016 3.593286 3.743845 3.802436 17 O 2.649963 2.863737 2.391479 1.445371 4.814870 18 H 2.803716 2.847907 2.184057 1.106136 4.955903 19 H 1.101022 2.171509 3.426053 3.866080 2.454306 6 7 8 9 10 6 H 0.000000 7 C 3.328930 0.000000 8 C 4.189515 2.811552 0.000000 9 H 3.826317 4.600491 2.697530 0.000000 10 C 4.885526 2.428971 1.395756 4.069344 0.000000 11 C 4.540028 1.395395 2.423726 4.842715 1.401203 12 H 4.930013 3.900311 1.088766 2.480602 2.159355 13 H 5.965029 3.411847 2.156911 4.762093 1.088423 14 H 5.462032 2.154417 3.408283 5.908408 2.159611 15 S 2.450940 3.675328 4.200312 3.591009 4.873388 16 O 3.583134 3.588120 4.452211 4.468491 4.777498 17 O 2.850157 4.118985 3.458193 2.010165 4.520385 18 H 2.340229 4.206913 3.318650 1.804204 4.537043 19 H 1.766103 2.676386 4.597597 4.956676 4.841504 11 12 13 14 15 11 C 0.000000 12 H 3.411784 0.000000 13 H 2.160323 2.487957 0.000000 14 H 1.089632 4.308283 2.483208 0.000000 15 S 4.653288 4.849100 5.859731 5.535102 0.000000 16 O 4.396497 5.175944 5.661023 5.085542 1.454847 17 O 4.784753 3.779709 5.416518 5.806562 1.680852 18 H 4.887181 3.559730 5.453964 5.968003 3.132514 19 H 4.055474 5.550048 5.907800 4.746154 2.468861 16 17 18 19 16 O 0.000000 17 O 2.726177 0.000000 18 H 4.366555 2.067192 0.000000 19 H 2.904532 3.639183 3.860378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999758 0.8584707 0.7087794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3127481944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000016 0.000076 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700346397435E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068320 -0.002036638 -0.000583790 2 6 -0.000751267 -0.001552935 -0.002728590 3 6 -0.001228425 -0.001498643 -0.002945404 4 6 -0.000343371 -0.000334380 -0.002966540 5 1 0.000058288 -0.000061912 -0.000052684 6 1 0.000245478 -0.000381673 0.000115853 7 6 0.000392298 -0.000748148 -0.000735588 8 6 -0.000041656 -0.000576631 -0.000442477 9 1 0.000015903 -0.000118205 -0.000369866 10 6 0.001666097 0.000316358 0.001992199 11 6 0.001910732 0.000248520 0.001831630 12 1 -0.000000015 -0.000038147 -0.000005970 13 1 0.000233440 0.000097272 0.000358981 14 1 0.000272328 0.000099617 0.000336691 15 16 -0.003638485 0.000549892 0.007291873 16 8 0.003441438 0.005357045 -0.000137068 17 8 -0.002503174 0.000783218 -0.000466557 18 1 0.000151379 0.000126384 -0.000254822 19 1 0.000050691 -0.000230995 -0.000237871 ------------------------------------------------------------------- Cartesian Forces: Max 0.007291873 RMS 0.001713876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004234326 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26539 NET REACTION COORDINATE UP TO THIS POINT = 5.30911 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834045 -0.650695 1.319407 2 6 0 0.517065 -0.372795 0.774393 3 6 0 0.762703 0.917142 0.258931 4 6 0 -0.368999 1.893110 0.312733 5 1 0 1.283356 -2.386643 0.975277 6 1 0 -1.103363 -0.008793 2.173680 7 6 0 1.462802 -1.389468 0.578367 8 6 0 1.939876 1.183661 -0.449080 9 1 0 -0.193781 2.818889 -0.268036 10 6 0 2.845618 0.149992 -0.693264 11 6 0 2.604678 -1.131653 -0.181395 12 1 0 2.128078 2.181099 -0.842956 13 1 0 3.734918 0.336033 -1.292626 14 1 0 3.309433 -1.936754 -0.387290 15 16 0 -1.983393 -0.288178 -0.097478 16 8 0 -1.687297 -1.278659 -1.122092 17 8 0 -1.521718 1.312258 -0.335113 18 1 0 -0.666671 2.160789 1.344010 19 1 0 -0.966140 -1.691427 1.655020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483162 0.000000 3 C 2.476353 1.410665 0.000000 4 C 2.774996 2.476401 1.495378 0.000000 5 H 2.759588 2.164056 3.420413 4.635248 0.000000 6 H 1.101977 2.171702 2.829455 2.760371 3.575859 7 C 2.523971 1.402308 2.431590 3.768471 1.088161 8 C 3.766570 2.437998 1.399303 2.532702 3.899600 9 H 3.868841 3.432027 2.192989 1.106825 5.552056 10 C 4.269880 2.801693 2.415312 3.792658 3.414559 11 C 3.782664 2.418165 2.790039 4.270375 2.158421 12 H 4.633470 3.425427 2.162404 2.766577 4.988365 13 H 5.354604 3.889677 3.402805 4.673735 4.308888 14 H 4.662100 3.404819 3.879196 5.356188 2.482736 15 S 1.860102 2.649454 3.020077 2.744550 4.028151 16 O 2.661446 3.045727 3.568090 3.722466 3.801495 17 O 2.657727 2.868282 2.393237 1.444249 4.823632 18 H 2.816570 2.853900 2.183384 1.106253 4.961623 19 H 1.101457 2.171219 3.426747 3.873915 2.450634 6 7 8 9 10 6 H 0.000000 7 C 3.322121 0.000000 8 C 4.190718 2.811448 0.000000 9 H 3.845140 4.601189 2.694298 0.000000 10 C 4.882523 2.428820 1.395875 4.067159 0.000000 11 C 4.533956 1.395560 2.423695 4.842072 1.400956 12 H 4.933348 3.900218 1.088779 2.475548 2.159321 13 H 5.961808 3.411816 2.156901 4.759101 1.088440 14 H 5.454207 2.154545 3.408298 5.907865 2.159456 15 S 2.451666 3.680470 4.204993 3.589661 4.885315 16 O 3.579896 3.581475 4.435352 4.444087 4.772029 17 O 2.866049 4.128090 3.465856 2.009441 4.533516 18 H 2.363501 4.210130 3.311199 1.804276 4.531001 19 H 1.766096 2.673971 4.597641 4.963631 4.840947 11 12 13 14 15 11 C 0.000000 12 H 3.411617 0.000000 13 H 2.160181 2.487651 0.000000 14 H 1.089615 4.308125 2.483190 0.000000 15 S 4.665714 4.853581 5.875126 5.551198 0.000000 16 O 4.396313 5.157996 5.660100 5.093165 1.455527 17 O 4.798278 3.786001 5.431581 5.822270 1.682560 18 H 4.885567 3.548782 5.445693 5.966294 3.131946 19 H 4.054197 5.550723 5.907552 4.744654 2.464784 16 17 18 19 16 O 0.000000 17 O 2.712859 0.000000 18 H 4.353521 2.066535 0.000000 19 H 2.898758 3.645740 3.876336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080402 0.8572754 0.7076927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3506589133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000494 -0.000226 -0.000048 Rot= 1.000000 0.000043 0.000074 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708374243198E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242324 -0.001546525 -0.000343810 2 6 -0.000443568 -0.001296821 -0.002169778 3 6 -0.000959756 -0.001323583 -0.002591145 4 6 -0.000342663 -0.000455070 -0.002686936 5 1 0.000047640 -0.000060672 -0.000071820 6 1 0.000218065 -0.000282836 0.000088030 7 6 0.000466675 -0.000651920 -0.000702136 8 6 0.000019108 -0.000631610 -0.000557297 9 1 -0.000007581 -0.000131866 -0.000349213 10 6 0.001688254 0.000279881 0.001887547 11 6 0.001863583 0.000197756 0.001701473 12 1 -0.000009414 -0.000051590 -0.000048299 13 1 0.000224234 0.000090533 0.000345866 14 1 0.000249020 0.000087278 0.000308066 15 16 -0.003422129 0.000419831 0.005940585 16 8 0.002595281 0.004917164 -0.000424282 17 8 -0.002624537 0.000500522 0.000077206 18 1 0.000145783 0.000109080 -0.000238325 19 1 0.000049680 -0.000169552 -0.000165732 ------------------------------------------------------------------- Cartesian Forces: Max 0.005940585 RMS 0.001492842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004564574 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 5.57467 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832762 -0.656646 1.317982 2 6 0 0.515566 -0.377970 0.765746 3 6 0 0.758873 0.911648 0.248225 4 6 0 -0.370345 1.890994 0.301498 5 1 0 1.285677 -2.389758 0.971558 6 1 0 -1.093300 -0.020287 2.179034 7 6 0 1.464869 -1.392172 0.575576 8 6 0 1.940029 1.181000 -0.451689 9 1 0 -0.194183 2.812567 -0.286064 10 6 0 2.852989 0.151055 -0.685243 11 6 0 2.612724 -1.130804 -0.174204 12 1 0 2.127469 2.178346 -0.846231 13 1 0 3.747465 0.340548 -1.275775 14 1 0 3.322771 -1.933205 -0.372192 15 16 0 -1.988783 -0.287564 -0.088495 16 8 0 -1.679981 -1.263450 -1.124089 17 8 0 -1.530416 1.313602 -0.334074 18 1 0 -0.659328 2.166645 1.333310 19 1 0 -0.963612 -1.699646 1.648012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483446 0.000000 3 C 2.477342 1.410723 0.000000 4 C 2.781643 2.479629 1.495690 0.000000 5 H 2.758889 2.163960 3.420528 4.638558 0.000000 6 H 1.101927 2.171121 2.833209 2.775032 3.568182 7 C 2.524138 1.402123 2.431702 3.771248 1.088158 8 C 3.767897 2.437546 1.399128 2.531641 3.899246 9 H 3.875072 3.433595 2.192550 1.107050 5.552998 10 C 4.272008 2.801569 2.415614 3.793537 3.414263 11 C 3.784549 2.418334 2.790487 4.272733 2.158423 12 H 4.635080 3.425121 2.162271 2.763861 4.988040 13 H 5.357280 3.889633 3.403001 4.674187 4.308767 14 H 4.664197 3.405005 3.879649 5.358866 2.482711 15 S 1.857628 2.647577 3.016803 2.741816 4.032991 16 O 2.655127 3.029188 3.544334 3.701075 3.802030 17 O 2.664186 2.873510 2.396139 1.443294 4.832176 18 H 2.828654 2.859644 2.182595 1.106405 4.967365 19 H 1.101767 2.170988 3.427129 3.880433 2.448090 6 7 8 9 10 6 H 0.000000 7 C 3.316229 0.000000 8 C 4.191048 2.811097 0.000000 9 H 3.861371 4.601599 2.691525 0.000000 10 C 4.879205 2.428599 1.396005 4.065495 0.000000 11 C 4.528310 1.395727 2.423624 4.841633 1.400732 12 H 4.935542 3.899894 1.088805 2.471051 2.159213 13 H 5.958096 3.411754 2.156920 4.756784 1.088449 14 H 5.446989 2.154711 3.408308 5.907515 2.159360 15 S 2.452553 3.686307 4.210006 3.587539 4.898086 16 O 3.577747 3.577082 4.419494 4.418574 4.768776 17 O 2.878548 4.137682 3.474968 2.008662 4.548525 18 H 2.384586 4.213259 3.303691 1.804424 4.524769 19 H 1.766083 2.672485 4.597607 4.969179 4.841035 11 12 13 14 15 11 C 0.000000 12 H 3.411387 0.000000 13 H 2.160086 2.487246 0.000000 14 H 1.089593 4.307935 2.483299 0.000000 15 S 4.678917 4.857819 5.891408 5.567873 0.000000 16 O 4.398544 5.140023 5.661535 5.103082 1.456079 17 O 4.813137 3.793444 5.448822 5.839232 1.683491 18 H 4.883860 3.537906 5.437074 5.964445 3.132431 19 H 4.053915 5.551113 5.908059 4.744349 2.461790 16 17 18 19 16 O 0.000000 17 O 2.699572 0.000000 18 H 4.341209 2.065586 0.000000 19 H 2.896204 3.650971 3.890993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8163824 0.8555589 0.7063831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3680122022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000507 -0.000202 -0.000065 Rot= 1.000000 0.000072 0.000074 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715468352488E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309224 -0.001172930 -0.000273388 2 6 -0.000249018 -0.001093851 -0.001796745 3 6 -0.000754771 -0.001169783 -0.002318932 4 6 -0.000296559 -0.000481616 -0.002423471 5 1 0.000044251 -0.000053885 -0.000070261 6 1 0.000189004 -0.000203932 0.000059324 7 6 0.000513335 -0.000553325 -0.000598479 8 6 0.000072671 -0.000638038 -0.000620403 9 1 -0.000020939 -0.000137781 -0.000326731 10 6 0.001633116 0.000251088 0.001762586 11 6 0.001766333 0.000173392 0.001599685 12 1 -0.000011931 -0.000058566 -0.000072671 13 1 0.000207487 0.000082337 0.000326328 14 1 0.000225186 0.000078037 0.000284243 15 16 -0.003058550 0.000206660 0.004890111 16 8 0.001838823 0.004436189 -0.000638384 17 8 -0.002600878 0.000360548 0.000555438 18 1 0.000147909 0.000100009 -0.000224086 19 1 0.000045309 -0.000124552 -0.000114163 ------------------------------------------------------------------- Cartesian Forces: Max 0.004890111 RMS 0.001307382 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005037104 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 5.84029 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831124 -0.661783 1.316569 2 6 0 0.514638 -0.382878 0.757548 3 6 0 0.755459 0.906191 0.237375 4 6 0 -0.371542 1.888632 0.290104 5 1 0 1.288190 -2.392776 0.967861 6 1 0 -1.083461 -0.029566 2.183092 7 6 0 1.467368 -1.394730 0.573037 8 6 0 1.940423 1.178075 -0.454833 9 1 0 -0.195116 2.805474 -0.305133 10 6 0 2.860895 0.152097 -0.676883 11 6 0 2.621233 -1.129937 -0.166555 12 1 0 2.126749 2.175043 -0.850944 13 1 0 3.760644 0.345100 -1.258202 14 1 0 3.336448 -1.929668 -0.356453 15 16 0 -1.994140 -0.287266 -0.080149 16 8 0 -1.674347 -1.248145 -1.127000 17 8 0 -1.539964 1.314733 -0.331288 18 1 0 -0.650866 2.172965 1.322414 19 1 0 -0.960999 -1.706413 1.642554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483700 0.000000 3 C 2.477993 1.410772 0.000000 4 C 2.787376 2.482655 1.496029 0.000000 5 H 2.758518 2.163863 3.420613 4.641607 0.000000 6 H 1.101923 2.170467 2.836033 2.787421 3.561780 7 C 2.524503 1.401992 2.431815 3.773872 1.088157 8 C 3.768875 2.437070 1.399004 2.530811 3.898775 9 H 3.880244 3.434914 2.192073 1.107263 5.553603 10 C 4.274021 2.801556 2.416068 3.794636 3.413936 11 C 3.786501 2.418637 2.791073 4.275160 2.158395 12 H 4.636238 3.424779 2.162142 2.761427 4.987605 13 H 5.359813 3.889699 3.403338 4.674901 4.308637 14 H 4.666390 3.405315 3.880236 5.361589 2.482668 15 S 1.855719 2.646667 3.014210 2.739424 4.037968 16 O 2.650637 3.015271 3.522307 3.680334 3.804634 17 O 2.669176 2.879033 2.399844 1.442462 4.840646 18 H 2.840479 2.865276 2.181691 1.106586 4.973090 19 H 1.101991 2.170825 3.427310 3.885991 2.446457 6 7 8 9 10 6 H 0.000000 7 C 3.310994 0.000000 8 C 4.190575 2.810627 0.000000 9 H 3.875290 4.601820 2.689119 0.000000 10 C 4.875490 2.428352 1.396140 4.064211 0.000000 11 C 4.522877 1.395893 2.423536 4.841331 1.400530 12 H 4.936712 3.899459 1.088837 2.467065 2.159069 13 H 5.953842 3.411680 2.156955 4.754978 1.088453 14 H 5.440154 2.154895 3.408318 5.907296 2.159299 15 S 2.453163 3.692583 4.215258 3.584989 4.911262 16 O 3.576422 3.575190 4.405101 4.392655 4.767777 17 O 2.887497 4.147654 3.485259 2.007887 4.564944 18 H 2.403964 4.216269 3.295935 1.804629 4.518137 19 H 1.766067 2.671699 4.597559 4.973649 4.841561 11 12 13 14 15 11 C 0.000000 12 H 3.411128 0.000000 13 H 2.160019 2.486798 0.000000 14 H 1.089570 4.307731 2.483478 0.000000 15 S 4.692465 4.861977 5.908065 5.584711 0.000000 16 O 4.403229 5.122768 5.665224 5.115299 1.456521 17 O 4.828985 3.801967 5.467705 5.857146 1.683968 18 H 4.881887 3.526845 5.427899 5.962287 3.134375 19 H 4.054329 5.551343 5.909061 4.744884 2.459485 16 17 18 19 16 O 0.000000 17 O 2.686924 0.000000 18 H 4.330258 2.064410 0.000000 19 H 2.896429 3.654938 3.904899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8248263 0.8534422 0.7048763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3669714356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000523 -0.000172 -0.000075 Rot= 1.000000 0.000101 0.000075 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721772458163E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000331631 -0.000910256 -0.000270955 2 6 -0.000126316 -0.000925040 -0.001537826 3 6 -0.000595428 -0.001029427 -0.002097994 4 6 -0.000230783 -0.000454053 -0.002180603 5 1 0.000044251 -0.000044335 -0.000057122 6 1 0.000162269 -0.000146914 0.000035003 7 6 0.000539706 -0.000454532 -0.000464903 8 6 0.000120208 -0.000615088 -0.000647532 9 1 -0.000029091 -0.000139481 -0.000303766 10 6 0.001529315 0.000223979 0.001619660 11 6 0.001645381 0.000163301 0.001518223 12 1 -0.000009771 -0.000061019 -0.000084531 13 1 0.000186707 0.000073058 0.000301671 14 1 0.000202418 0.000071676 0.000265361 15 16 -0.002671179 0.000008414 0.004021539 16 8 0.001191615 0.003942196 -0.000781436 17 8 -0.002485411 0.000295746 0.000957997 18 1 0.000152506 0.000095133 -0.000212992 19 1 0.000041974 -0.000093358 -0.000079793 ------------------------------------------------------------------- Cartesian Forces: Max 0.004021539 RMS 0.001148915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005797888 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 6.10594 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829244 -0.666342 1.314939 2 6 0 0.514134 -0.387512 0.749601 3 6 0 0.752428 0.900822 0.226349 4 6 0 -0.372469 1.886216 0.278621 5 1 0 1.291057 -2.395496 0.964778 6 1 0 -1.073969 -0.037126 2.185880 7 6 0 1.470277 -1.397062 0.570958 8 6 0 1.941078 1.174990 -0.458426 9 1 0 -0.196434 2.797782 -0.325153 10 6 0 2.869115 0.153100 -0.668346 11 6 0 2.630071 -1.129004 -0.158402 12 1 0 2.126128 2.171356 -0.856735 13 1 0 3.774100 0.349560 -1.240303 14 1 0 3.350374 -1.926074 -0.339952 15 16 0 -1.999360 -0.287293 -0.072458 16 8 0 -1.670483 -1.233026 -1.130711 17 8 0 -1.550098 1.315794 -0.326690 18 1 0 -0.641119 2.179947 1.311349 19 1 0 -0.958253 -1.712110 1.638157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483920 0.000000 3 C 2.478450 1.410808 0.000000 4 C 2.792517 2.485503 1.496371 0.000000 5 H 2.758307 2.163772 3.420688 4.644479 0.000000 6 H 1.101972 2.169733 2.838174 2.798033 3.556170 7 C 2.524926 1.401896 2.431940 3.776385 1.088156 8 C 3.769617 2.436578 1.398919 2.530134 3.898256 9 H 3.884650 3.436000 2.191564 1.107467 5.553979 10 C 4.275834 2.801565 2.416595 3.795827 3.413605 11 C 3.788357 2.418981 2.791732 4.277591 2.158355 12 H 4.637124 3.424419 2.162032 2.759225 4.987122 13 H 5.362098 3.889778 3.403742 4.675732 4.308505 14 H 4.668489 3.405664 3.880896 5.364302 2.482632 15 S 1.854110 2.646409 3.012182 2.737549 4.043170 16 O 2.647645 3.003835 3.502202 3.660701 3.809611 17 O 2.672722 2.884564 2.404096 1.441733 4.849095 18 H 2.852502 2.870892 2.180679 1.106788 4.978765 19 H 1.102154 2.170717 3.427395 3.890942 2.445373 6 7 8 9 10 6 H 0.000000 7 C 3.306144 0.000000 8 C 4.189522 2.810113 0.000000 9 H 3.887423 4.601919 2.687038 0.000000 10 C 4.871417 2.428090 1.396273 4.063215 0.000000 11 C 4.517496 1.396046 2.423450 4.841134 1.400347 12 H 4.937157 3.898981 1.088870 2.463592 2.158907 13 H 5.949121 3.411592 2.156997 4.753571 1.088453 14 H 5.433485 2.155081 3.408334 5.907188 2.159263 15 S 2.453370 3.699183 4.220698 3.582189 4.924538 16 O 3.575722 3.575886 4.392480 4.366825 4.768970 17 O 2.893113 4.157887 3.496497 2.007161 4.582361 18 H 2.422308 4.219143 3.287825 1.804883 4.510992 19 H 1.766058 2.671315 4.597513 4.977356 4.842283 11 12 13 14 15 11 C 0.000000 12 H 3.410865 0.000000 13 H 2.159968 2.486338 0.000000 14 H 1.089549 4.307525 2.483684 0.000000 15 S 4.706113 4.866179 5.924718 5.601500 0.000000 16 O 4.410326 5.106774 5.670986 5.129778 1.456870 17 O 4.845531 3.811505 5.487749 5.875756 1.684149 18 H 4.879551 3.515440 5.418064 5.959716 3.137996 19 H 4.055084 5.551504 5.910260 4.745835 2.457684 16 17 18 19 16 O 0.000000 17 O 2.675337 0.000000 18 H 4.321069 2.063050 0.000000 19 H 2.898866 3.657746 3.918608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8332186 0.8510141 0.7031934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3486726958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000540 -0.000145 -0.000082 Rot= 1.000000 0.000128 0.000075 -0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727399808168E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000332141 -0.000735741 -0.000297772 2 6 -0.000046816 -0.000782124 -0.001343448 3 6 -0.000469513 -0.000902010 -0.001905259 4 6 -0.000163352 -0.000402234 -0.001960405 5 1 0.000045583 -0.000034036 -0.000039146 6 1 0.000138428 -0.000108990 0.000016059 7 6 0.000553346 -0.000359109 -0.000325200 8 6 0.000158668 -0.000577951 -0.000651045 9 1 -0.000034642 -0.000139377 -0.000280757 10 6 0.001400829 0.000197834 0.001465614 11 6 0.001517870 0.000161069 0.001447215 12 1 -0.000005673 -0.000060675 -0.000088838 13 1 0.000164711 0.000063619 0.000273551 14 1 0.000181215 0.000067485 0.000249665 15 16 -0.002311919 -0.000134897 0.003286986 16 8 0.000658435 0.003459714 -0.000860533 17 8 -0.002315389 0.000268530 0.001278099 18 1 0.000156291 0.000091688 -0.000205150 19 1 0.000039787 -0.000072793 -0.000059636 ------------------------------------------------------------------- Cartesian Forces: Max 0.003459714 RMS 0.001013666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006867018 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.37160 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827196 -0.670561 1.312939 2 6 0 0.513962 -0.391862 0.741818 3 6 0 0.749752 0.895576 0.215181 4 6 0 -0.373060 1.883862 0.267103 5 1 0 1.294389 -2.397778 0.962696 6 1 0 -1.064922 -0.043547 2.187521 7 6 0 1.473587 -1.399105 0.569481 8 6 0 1.941989 1.171809 -0.462401 9 1 0 -0.198054 2.789598 -0.346024 10 6 0 2.877472 0.154051 -0.659793 11 6 0 2.639146 -1.127964 -0.149732 12 1 0 2.125714 2.167399 -0.863345 13 1 0 3.787538 0.353837 -1.222457 14 1 0 3.364475 -1.922364 -0.322635 15 16 0 -2.004399 -0.287590 -0.065451 16 8 0 -1.668386 -1.218317 -1.135079 17 8 0 -1.560589 1.316872 -0.320307 18 1 0 -0.630073 2.187689 1.300107 19 1 0 -0.955335 -1.717136 1.634286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484102 0.000000 3 C 2.478835 1.410829 0.000000 4 C 2.797336 2.488189 1.496701 0.000000 5 H 2.758093 2.163690 3.420759 4.647223 0.000000 6 H 1.102068 2.168930 2.839916 2.807416 3.550908 7 C 2.525294 1.401827 2.432082 3.778810 1.088154 8 C 3.770218 2.436077 1.398874 2.529554 3.897723 9 H 3.888532 3.436867 2.191029 1.107659 5.554188 10 C 4.277408 2.801555 2.417153 3.797017 3.413276 11 C 3.790007 2.419321 2.792433 4.279981 2.158308 12 H 4.637878 3.424049 2.161949 2.757205 4.986619 13 H 5.364084 3.889825 3.404177 4.676573 4.308372 14 H 4.670356 3.406013 3.881599 5.366966 2.482610 15 S 1.852682 2.646639 3.010646 2.736251 4.048702 16 O 2.645833 2.994731 3.484127 3.642458 3.817045 17 O 2.674929 2.889921 2.408717 1.441095 4.857533 18 H 2.865068 2.876558 2.179573 1.107006 4.984367 19 H 1.102272 2.170641 3.427455 3.895564 2.444497 6 7 8 9 10 6 H 0.000000 7 C 3.301457 0.000000 8 C 4.188161 2.809587 0.000000 9 H 3.898336 4.601930 2.685250 0.000000 10 C 4.867105 2.427818 1.396397 4.062440 0.000000 11 C 4.512076 1.396178 2.423376 4.841026 1.400187 12 H 4.937229 3.898488 1.088904 2.460620 2.158737 13 H 5.944092 3.411482 2.157039 4.752474 1.088451 14 H 5.426822 2.155257 3.408359 5.907178 2.159247 15 S 2.453173 3.706075 4.226274 3.579203 4.937708 16 O 3.575462 3.579135 4.381781 4.341413 4.772224 17 O 2.895795 4.168270 3.508459 2.006511 4.600412 18 H 2.440289 4.221882 3.279321 1.805182 4.503305 19 H 1.766063 2.671070 4.597454 4.980537 4.842989 11 12 13 14 15 11 C 0.000000 12 H 3.410612 0.000000 13 H 2.159925 2.485886 0.000000 14 H 1.089527 4.307327 2.483899 0.000000 15 S 4.719730 4.870467 5.941097 5.618136 0.000000 16 O 4.419719 5.092359 5.678592 5.146401 1.457142 17 O 4.862520 3.821927 5.508518 5.894821 1.684107 18 H 4.876821 3.503612 5.407553 5.956698 3.143331 19 H 4.055877 5.551634 5.911408 4.746833 2.456266 16 17 18 19 16 O 0.000000 17 O 2.665081 0.000000 18 H 4.313827 2.061534 0.000000 19 H 2.902869 3.659504 3.932573 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8414459 0.8483427 0.7013558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3141883700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000557 -0.000123 -0.000089 Rot= 1.000000 0.000152 0.000076 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732445268723E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319989 -0.000625251 -0.000335395 2 6 0.000006900 -0.000662232 -0.001185204 3 6 -0.000369666 -0.000789238 -0.001727697 4 6 -0.000104226 -0.000344441 -0.001762705 5 1 0.000047296 -0.000024169 -0.000020469 6 1 0.000117373 -0.000085713 0.000002191 7 6 0.000559271 -0.000271127 -0.000192860 8 6 0.000185177 -0.000535985 -0.000639619 9 1 -0.000038731 -0.000138706 -0.000257765 10 6 0.001263722 0.000174038 0.001308360 11 6 0.001393206 0.000163401 0.001379228 12 1 -0.000001631 -0.000058827 -0.000088965 13 1 0.000143391 0.000054854 0.000243780 14 1 0.000161767 0.000064840 0.000235486 15 16 -0.001999731 -0.000216586 0.002666990 16 8 0.000234785 0.003007973 -0.000887915 17 8 -0.002114447 0.000259107 0.001512721 18 1 0.000157550 0.000088086 -0.000200028 19 1 0.000038003 -0.000060024 -0.000050135 ------------------------------------------------------------------- Cartesian Forces: Max 0.003007973 RMS 0.000898750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008225523 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.63728 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825044 -0.674647 1.310475 2 6 0 0.514061 -0.395938 0.734183 3 6 0 0.747407 0.890471 0.203949 4 6 0 -0.373296 1.881628 0.255598 5 1 0 1.298261 -2.399545 0.961838 6 1 0 -1.056393 -0.049384 2.188182 7 6 0 1.477298 -1.400815 0.568695 8 6 0 1.943119 1.168574 -0.466698 9 1 0 -0.199919 2.780989 -0.367621 10 6 0 2.885828 0.154951 -0.651366 11 6 0 2.648389 -1.126785 -0.140568 12 1 0 2.125518 2.163246 -0.870602 13 1 0 3.800719 0.357884 -1.204997 14 1 0 3.378694 -1.918488 -0.304530 15 16 0 -2.009253 -0.288071 -0.059134 16 8 0 -1.667979 -1.204172 -1.139948 17 8 0 -1.571225 1.318012 -0.312260 18 1 0 -0.617828 2.196199 1.288660 19 1 0 -0.952245 -1.721851 1.630443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484248 0.000000 3 C 2.479233 1.410832 0.000000 4 C 2.802032 2.490733 1.497009 0.000000 5 H 2.757761 2.163617 3.420824 4.649873 0.000000 6 H 1.102201 2.168072 2.841514 2.816081 3.545641 7 C 2.525537 1.401781 2.432236 3.781159 1.088153 8 C 3.770747 2.435574 1.398869 2.529019 3.897182 9 H 3.892070 3.437529 2.190474 1.107841 5.554272 10 C 4.278741 2.801518 2.417725 3.798142 3.412952 11 C 3.791397 2.419645 2.793161 4.282298 2.158254 12 H 4.638594 3.423675 2.161899 2.755305 4.986106 13 H 5.365762 3.889831 3.404628 4.677343 4.308234 14 H 4.671916 3.406349 3.882329 5.369550 2.482600 15 S 1.851383 2.647281 3.009543 2.735508 4.054670 16 O 2.644902 2.987793 3.468095 3.625730 3.826879 17 O 2.675957 2.895010 2.413570 1.440542 4.865954 18 H 2.878397 2.882323 2.178391 1.107234 4.989897 19 H 1.102359 2.170572 3.427526 3.900057 2.443579 6 7 8 9 10 6 H 0.000000 7 C 3.296770 0.000000 8 C 4.186751 2.809055 0.000000 9 H 3.908541 4.601873 2.683711 0.000000 10 C 4.862704 2.427532 1.396508 4.061825 0.000000 11 C 4.506581 1.396281 2.423312 4.840982 1.400050 12 H 4.937251 3.897987 1.088935 2.458099 2.158561 13 H 5.938945 3.411347 2.157078 4.751604 1.088446 14 H 5.420070 2.155416 3.408392 5.907245 2.159251 15 S 2.452620 3.713274 4.231922 3.576029 4.950638 16 O 3.575475 3.584815 4.373010 4.316619 4.777351 17 O 2.896038 4.178708 3.520908 2.005953 4.618769 18 H 2.458479 4.224501 3.270435 1.805519 4.495108 19 H 1.766088 2.670778 4.597357 4.983355 4.843536 11 12 13 14 15 11 C 0.000000 12 H 3.410374 0.000000 13 H 2.159888 2.485448 0.000000 14 H 1.089506 4.307139 2.484113 0.000000 15 S 4.733255 4.874809 5.957015 5.634577 0.000000 16 O 4.431228 5.079633 5.687786 5.164987 1.457349 17 O 4.879719 3.833025 5.529612 5.914110 1.683877 18 H 4.873714 3.491339 5.396414 5.953242 3.150271 19 H 4.056495 5.551742 5.912334 4.747613 2.455130 16 17 18 19 16 O 0.000000 17 O 2.656283 0.000000 18 H 4.308535 2.059885 0.000000 19 H 2.907806 3.660328 3.947121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8494338 0.8454835 0.6993872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2648651730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000570 -0.000109 -0.000099 Rot= 1.000000 0.000171 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736988469902E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.88D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000300205 -0.000558261 -0.000372791 2 6 0.000044631 -0.000564061 -0.001048596 3 6 -0.000291231 -0.000692126 -0.001559959 4 6 -0.000057543 -0.000290503 -0.001585957 5 1 0.000048939 -0.000015311 -0.000003368 6 1 0.000098999 -0.000072662 -0.000007324 7 6 0.000559607 -0.000193675 -0.000075179 8 6 0.000198641 -0.000494061 -0.000618795 9 1 -0.000041798 -0.000137874 -0.000234830 10 6 0.001127617 0.000153865 0.001154797 11 6 0.001275670 0.000168627 0.001309999 12 1 0.000001314 -0.000056265 -0.000086863 13 1 0.000123756 0.000047263 0.000214026 14 1 0.000144133 0.000063266 0.000221775 15 16 -0.001737010 -0.000245941 0.002151163 16 8 -0.000089850 0.002600485 -0.000877602 17 8 -0.001897766 0.000256353 0.001663805 18 1 0.000155642 0.000083546 -0.000196713 19 1 0.000036042 -0.000052664 -0.000047589 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600485 RMS 0.000801135 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009844181 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.90297 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822839 -0.678771 1.307503 2 6 0 0.514390 -0.399769 0.726717 3 6 0 0.745360 0.885504 0.192748 4 6 0 -0.373193 1.879527 0.244141 5 1 0 1.302722 -2.400766 0.962300 6 1 0 -1.048423 -0.055108 2.188045 7 6 0 1.481407 -1.402177 0.568642 8 6 0 1.944411 1.165307 -0.471269 9 1 0 -0.201986 2.771994 -0.389800 10 6 0 2.894075 0.155811 -0.643180 11 6 0 2.657748 -1.125436 -0.130958 12 1 0 2.125481 2.158943 -0.878391 13 1 0 3.813469 0.361699 -1.188183 14 1 0 3.392983 -1.914397 -0.285714 15 16 0 -2.013934 -0.288643 -0.053485 16 8 0 -1.669132 -1.190667 -1.145175 17 8 0 -1.581813 1.319231 -0.302752 18 1 0 -0.604566 2.205416 1.276974 19 1 0 -0.949016 -1.726551 1.626228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484364 0.000000 3 C 2.479694 1.410814 0.000000 4 C 2.806743 2.493165 1.497292 0.000000 5 H 2.757253 2.163552 3.420882 4.652456 0.000000 6 H 1.102361 2.167177 2.843170 2.824449 3.540120 7 C 2.525625 1.401760 2.432395 3.783440 1.088153 8 C 3.771250 2.435076 1.398904 2.528479 3.896635 9 H 3.895392 3.438006 2.189903 1.108012 5.554257 10 C 4.279853 2.801462 2.418306 3.799154 3.412632 11 C 3.792515 2.419956 2.793903 4.284519 2.158188 12 H 4.639326 3.423302 2.161879 2.753456 4.985582 13 H 5.367158 3.889807 3.405090 4.677979 4.308090 14 H 4.673144 3.406672 3.883076 5.372028 2.482597 15 S 1.850188 2.648299 3.008813 2.735246 4.061169 16 O 2.644594 2.982829 3.454026 3.610506 3.838973 17 O 2.676000 2.899799 2.418548 1.440064 4.874350 18 H 2.892596 2.888223 2.177157 1.107467 4.995366 19 H 1.102428 2.170490 3.427623 3.904553 2.442476 6 7 8 9 10 6 H 0.000000 7 C 3.291975 0.000000 8 C 4.185501 2.808516 0.000000 9 H 3.918450 4.601753 2.682368 0.000000 10 C 4.858355 2.427235 1.396603 4.061307 0.000000 11 C 4.501009 1.396354 2.423256 4.840975 1.399934 12 H 4.937481 3.897475 1.088966 2.455943 2.158379 13 H 5.933856 3.411188 2.157112 4.750876 1.088441 14 H 5.413181 2.155555 3.408427 5.907360 2.159271 15 S 2.451776 3.720807 4.237571 3.572641 4.963248 16 O 3.575631 3.592743 4.366058 4.292528 4.784127 17 O 2.894371 4.189118 3.533602 2.005497 4.637134 18 H 2.477303 4.227025 3.261206 1.805884 4.486464 19 H 1.766138 2.670330 4.597201 4.985913 4.843846 11 12 13 14 15 11 C 0.000000 12 H 3.410149 0.000000 13 H 2.159858 2.485028 0.000000 14 H 1.089486 4.306963 2.484325 0.000000 15 S 4.746666 4.879129 5.972362 5.650820 0.000000 16 O 4.444636 5.068546 5.698299 5.185313 1.457506 17 O 4.896917 3.844542 5.550669 5.933401 1.683485 18 H 4.870271 3.478636 5.384731 5.949391 3.158603 19 H 4.056820 5.551820 5.912948 4.748027 2.454193 16 17 18 19 16 O 0.000000 17 O 2.648942 0.000000 18 H 4.305055 2.058123 0.000000 19 H 2.913145 3.660353 3.962448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8571425 0.8424830 0.6973139 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2024125500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000578 -0.000101 -0.000111 Rot= 1.000000 0.000187 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741094583259E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276209 -0.000518766 -0.000403152 2 6 0.000071546 -0.000485479 -0.000926783 3 6 -0.000230581 -0.000610395 -0.001400820 4 6 -0.000023986 -0.000244778 -0.001427982 5 1 0.000050226 -0.000007705 0.000011079 6 1 0.000083210 -0.000066177 -0.000013361 7 6 0.000554928 -0.000128294 0.000024182 8 6 0.000200234 -0.000454280 -0.000591945 9 1 -0.000044018 -0.000136823 -0.000212108 10 6 0.000997708 0.000137938 0.001009968 11 6 0.001166349 0.000175421 0.001237879 12 1 0.000002873 -0.000053443 -0.000083551 13 1 0.000106198 0.000041007 0.000185584 14 1 0.000128221 0.000062414 0.000208044 15 16 -0.001518179 -0.000238070 0.001730299 16 8 -0.000329253 0.002244536 -0.000842553 17 8 -0.001675986 0.000253808 0.001738327 18 1 0.000150614 0.000077834 -0.000194210 19 1 0.000033686 -0.000048748 -0.000048897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002244536 RMS 0.000717636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011684175 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.16870 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820623 -0.683062 1.304024 2 6 0 0.514918 -0.403401 0.719453 3 6 0 0.743570 0.880651 0.181666 4 6 0 -0.372787 1.877540 0.232754 5 1 0 1.307798 -2.401452 0.964087 6 1 0 -1.041017 -0.061082 2.187291 7 6 0 1.485906 -1.403194 0.569323 8 6 0 1.945798 1.162020 -0.476069 9 1 0 -0.204224 2.762636 -0.412412 10 6 0 2.902138 0.156652 -0.635314 11 6 0 2.667187 -1.123891 -0.120963 12 1 0 2.125512 2.154521 -0.886627 13 1 0 3.825672 0.365310 -1.172192 14 1 0 3.407308 -1.910044 -0.266294 15 16 0 -2.018465 -0.289227 -0.048448 16 8 0 -1.671686 -1.177803 -1.150647 17 8 0 -1.592184 1.320526 -0.292031 18 1 0 -0.590505 2.215238 1.265012 19 1 0 -0.945695 -1.731458 1.621358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484454 0.000000 3 C 2.480238 1.410774 0.000000 4 C 2.811557 2.495513 1.497548 0.000000 5 H 2.756555 2.163496 3.420926 4.654996 0.000000 6 H 1.102539 2.166256 2.845021 2.832843 3.534189 7 C 2.525559 1.401764 2.432547 3.785661 1.088154 8 C 3.771755 2.434590 1.398977 2.527892 3.896078 9 H 3.898581 3.438324 2.189317 1.108173 5.554166 10 C 4.280783 2.801405 2.418894 3.800017 3.412316 11 C 3.793380 2.420261 2.794651 4.286624 2.158109 12 H 4.640101 3.422932 2.161887 2.751587 4.985046 13 H 5.368313 3.889772 3.405563 4.678437 4.307941 14 H 4.674054 3.406991 3.883831 5.374379 2.482592 15 S 1.849084 2.649668 3.008389 2.735362 4.068261 16 O 2.644709 2.979633 3.441766 3.596673 3.853147 17 O 2.675268 2.904290 2.423556 1.439650 4.882709 18 H 2.907683 2.894282 2.175895 1.107699 5.000794 19 H 1.102487 2.170382 3.427746 3.909131 2.441132 6 7 8 9 10 6 H 0.000000 7 C 3.287008 0.000000 8 C 4.184558 2.807965 0.000000 9 H 3.928366 4.601574 2.681160 0.000000 10 C 4.854172 2.426929 1.396678 4.060828 0.000000 11 C 4.495373 1.396399 2.423198 4.840974 1.399839 12 H 4.938094 3.896950 1.088996 2.454048 2.158190 13 H 5.928963 3.411010 2.157142 4.750210 1.088435 14 H 5.406138 2.155676 3.408459 5.907490 2.159306 15 S 2.450710 3.728697 4.243154 3.569006 4.975496 16 O 3.575841 3.602705 4.360736 4.269133 4.792307 17 O 2.891308 4.199430 3.546309 2.005145 4.655253 18 H 2.497037 4.229482 3.251686 1.806269 4.477452 19 H 1.766217 2.669684 4.596971 4.988274 4.843898 11 12 13 14 15 11 C 0.000000 12 H 3.409932 0.000000 13 H 2.159836 2.484626 0.000000 14 H 1.089466 4.306797 2.484535 0.000000 15 S 4.759964 4.883338 5.987083 5.666879 0.000000 16 O 4.459706 5.058933 5.709870 5.207152 1.457624 17 O 4.913927 3.856210 5.571381 5.952492 1.682959 18 H 4.866546 3.465542 5.372599 5.945196 3.168058 19 H 4.056814 5.551858 5.913231 4.748026 2.453390 16 17 18 19 16 O 0.000000 17 O 2.642951 0.000000 18 H 4.303149 2.056272 0.000000 19 H 2.918495 3.659728 3.978637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8645617 0.8393810 0.6951636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1288133870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 0.000075 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744815353470E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250518 -0.000495045 -0.000423035 2 6 0.000090596 -0.000423565 -0.000816630 3 6 -0.000184279 -0.000542206 -0.001250770 4 6 -0.000002266 -0.000208280 -0.001286446 5 1 0.000050942 -0.000001375 0.000022488 6 1 0.000069853 -0.000063549 -0.000016807 7 6 0.000544904 -0.000075001 0.000104116 8 6 0.000192427 -0.000417255 -0.000560987 9 1 -0.000045487 -0.000135349 -0.000189849 10 6 0.000876712 0.000125878 0.000877044 11 6 0.001064806 0.000182669 0.001162611 12 1 0.000003207 -0.000050575 -0.000079525 13 1 0.000090740 0.000035991 0.000159329 14 1 0.000113831 0.000061978 0.000194148 15 16 -0.001334950 -0.000208165 0.001393526 16 8 -0.000498128 0.001941494 -0.000792914 17 8 -0.001457324 0.000248045 0.001747206 18 1 0.000142917 0.000071041 -0.000191697 19 1 0.000030981 -0.000046732 -0.000051808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941494 RMS 0.000645231 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 = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.013698184 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 7.43445 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818423 -0.687609 1.300068 2 6 0 0.515622 -0.406885 0.712418 3 6 0 0.741997 0.875882 0.170773 4 6 0 -0.372129 1.875634 0.221445 5 1 0 1.313488 -2.401635 0.967137 6 1 0 -1.034151 -0.067566 2.186082 7 6 0 1.490776 -1.403886 0.570710 8 6 0 1.947216 1.158717 -0.481059 9 1 0 -0.206609 2.752926 -0.435322 10 6 0 2.909966 0.157498 -0.627814 11 6 0 2.676676 -1.122129 -0.110645 12 1 0 2.125515 2.149997 -0.895248 13 1 0 3.837263 0.368763 -1.157121 14 1 0 3.421642 -1.905388 -0.246379 15 16 0 -2.022869 -0.289762 -0.043945 16 8 0 -1.675474 -1.165519 -1.156280 17 8 0 -1.602202 1.321874 -0.280364 18 1 0 -0.575870 2.225543 1.252737 19 1 0 -0.942330 -1.736725 1.615667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484525 0.000000 3 C 2.480872 1.410715 0.000000 4 C 2.816526 2.497808 1.497781 0.000000 5 H 2.755680 2.163447 3.420953 4.657509 0.000000 6 H 1.102730 2.165322 2.847151 2.841495 3.527764 7 C 2.525355 1.401792 2.432687 3.787830 1.088158 8 C 3.772280 2.434124 1.399083 2.527221 3.895509 9 H 3.901690 3.438507 2.188721 1.108324 5.554016 10 C 4.281568 2.801363 2.419485 3.800708 3.412004 11 C 3.794026 2.420571 2.795394 4.288599 2.158015 12 H 4.640926 3.422571 2.161918 2.749638 4.984498 13 H 5.369275 3.889744 3.406045 4.678684 4.307786 14 H 4.674681 3.407310 3.884582 5.376587 2.482579 15 S 1.848065 2.651366 3.008208 2.735747 4.075975 16 O 2.645106 2.977997 3.431116 3.584055 3.869209 17 O 2.673967 2.908505 2.428519 1.439285 4.891015 18 H 2.923616 2.900513 2.174628 1.107930 5.006198 19 H 1.102543 2.170244 3.427885 3.913837 2.439551 6 7 8 9 10 6 H 0.000000 7 C 3.281834 0.000000 8 C 4.184012 2.807400 0.000000 9 H 3.938497 4.601338 2.680029 0.000000 10 C 4.850229 2.426619 1.396734 4.060338 0.000000 11 C 4.489687 1.396420 2.423134 4.840951 1.399762 12 H 4.939197 3.896410 1.089027 2.452317 2.157994 13 H 5.924362 3.410819 2.157166 4.749539 1.088429 14 H 5.398940 2.155779 3.408482 5.907605 2.159352 15 S 2.449481 3.736948 4.248616 3.565099 4.987365 16 O 3.576058 3.614479 4.356820 4.246359 4.801657 17 O 2.887314 4.209586 3.558829 2.004895 4.672917 18 H 2.517837 4.231897 3.241933 1.806663 4.468147 19 H 1.766323 2.668843 4.596664 4.990472 4.843705 11 12 13 14 15 11 C 0.000000 12 H 3.409720 0.000000 13 H 2.159823 2.484241 0.000000 14 H 1.089446 4.306637 2.484744 0.000000 15 S 4.773155 4.887354 6.001163 5.682775 0.000000 16 O 4.476209 5.050575 5.722263 5.230289 1.457712 17 O 4.930594 3.867783 5.591503 5.971213 1.682327 18 H 4.862590 3.452105 5.360111 5.940711 3.178357 19 H 4.056487 5.551845 5.913201 4.747622 2.452669 16 17 18 19 16 O 0.000000 17 O 2.638129 0.000000 18 H 4.302534 2.054355 0.000000 19 H 2.923606 3.658606 3.995696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8717028 0.8362101 0.6929626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0461437000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000580 -0.000102 -0.000140 Rot= 1.000000 0.000207 0.000074 -0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748191047131E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224898 -0.000478952 -0.000431550 2 6 0.000103574 -0.000374712 -0.000716680 3 6 -0.000149149 -0.000485035 -0.001110563 4 6 0.000009754 -0.000180171 -0.001159162 5 1 0.000050936 0.000003765 0.000030893 6 1 0.000058689 -0.000062912 -0.000018463 7 6 0.000529310 -0.000032832 0.000165073 8 6 0.000178427 -0.000382934 -0.000527048 9 1 -0.000046306 -0.000133291 -0.000168330 10 6 0.000765833 0.000116916 0.000757590 11 6 0.000969903 0.000189177 0.001084706 12 1 0.000002688 -0.000047758 -0.000075014 13 1 0.000077234 0.000031995 0.000135745 14 1 0.000100705 0.000061686 0.000180096 15 16 -0.001179244 -0.000168649 0.001128331 16 8 -0.000610337 0.001687860 -0.000735734 17 8 -0.001248204 0.000237904 0.001703660 18 1 0.000133199 0.000063441 -0.000188653 19 1 0.000028091 -0.000045494 -0.000054894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703660 RMS 0.000581354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015850193 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 7.70022 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816258 -0.692471 1.295684 2 6 0 0.516478 -0.410268 0.705634 3 6 0 0.740602 0.871167 0.160119 4 6 0 -0.371271 1.873770 0.210212 5 1 0 1.319768 -2.401360 0.971350 6 1 0 -1.027780 -0.074727 2.184560 7 6 0 1.495991 -1.404280 0.572754 8 6 0 1.948612 1.155402 -0.486203 9 1 0 -0.209126 2.742871 -0.458424 10 6 0 2.917531 0.158370 -0.620695 11 6 0 2.686190 -1.120138 -0.100062 12 1 0 2.125413 2.145386 -0.904196 13 1 0 3.848220 0.372106 -1.142999 14 1 0 3.435965 -1.900401 -0.226076 15 16 0 -2.027167 -0.290211 -0.039887 16 8 0 -1.680337 -1.153720 -1.162019 17 8 0 -1.611768 1.323249 -0.268002 18 1 0 -0.560866 2.236212 1.240115 19 1 0 -0.938960 -1.742449 1.609076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484582 0.000000 3 C 2.481589 1.410636 0.000000 4 C 2.821676 2.500075 1.497993 0.000000 5 H 2.754651 2.163406 3.420960 4.660009 0.000000 6 H 1.102928 2.164380 2.849605 2.850561 3.520807 7 C 2.525034 1.401843 2.432806 3.789950 1.088164 8 C 3.772832 2.433682 1.399218 2.526440 3.894928 9 H 3.904751 3.438578 2.188116 1.108467 5.553817 10 C 4.282245 2.801348 2.420077 3.801213 3.411696 11 C 3.794489 2.420890 2.796123 4.290434 2.157906 12 H 4.641803 3.422221 2.161967 2.747564 4.983938 13 H 5.370089 3.889737 3.406534 4.678705 4.307627 14 H 4.675067 3.407636 3.885321 5.378639 2.482554 15 S 1.847124 2.653366 3.008213 2.736303 4.084303 16 O 2.645692 2.977725 3.421865 3.572445 3.886965 17 O 2.672279 2.912470 2.433374 1.438957 4.899246 18 H 2.940323 2.906923 2.173375 1.108156 5.011596 19 H 1.102598 2.170072 3.428030 3.918690 2.437768 6 7 8 9 10 6 H 0.000000 7 C 3.276439 0.000000 8 C 4.183910 2.806819 0.000000 9 H 3.948976 4.601045 2.678929 0.000000 10 C 4.846573 2.426308 1.396770 4.059798 0.000000 11 C 4.483966 1.396421 2.423058 4.840880 1.399700 12 H 4.940844 3.895855 1.089057 2.450668 2.157790 13 H 5.920108 3.410621 2.157185 4.748813 1.088424 14 H 5.391592 2.155867 3.408492 5.907677 2.159406 15 S 2.448137 3.745547 4.253917 3.560903 4.998860 16 O 3.576262 3.627848 4.354083 4.224088 4.811964 17 O 2.882783 4.219533 3.571007 2.004742 4.689977 18 H 2.539768 4.234291 3.231997 1.807057 4.458620 19 H 1.766456 2.667829 4.596282 4.992524 4.843296 11 12 13 14 15 11 C 0.000000 12 H 3.409509 0.000000 13 H 2.159821 2.483871 0.000000 14 H 1.089427 4.306482 2.484952 0.000000 15 S 4.786244 4.891123 6.014623 5.698525 0.000000 16 O 4.493933 5.043243 5.735281 5.254528 1.457778 17 O 4.946796 3.879069 5.610861 5.989431 1.681619 18 H 4.858450 3.438374 5.347351 5.935987 3.189241 19 H 4.055877 5.551772 5.912897 4.746862 2.451993 16 17 18 19 16 O 0.000000 17 O 2.634262 0.000000 18 H 4.302917 2.052392 0.000000 19 H 2.928345 3.657129 4.013581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8785903 0.8329967 0.6907340 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9563876591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000213 0.000073 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751252992446E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200429 -0.000465129 -0.000429471 2 6 0.000111745 -0.000335472 -0.000626173 3 6 -0.000122343 -0.000436174 -0.000980797 4 6 0.000014388 -0.000158752 -0.001044258 5 1 0.000050119 0.000007843 0.000036540 6 1 0.000049427 -0.000063055 -0.000018985 7 6 0.000508101 -0.000000303 0.000208497 8 6 0.000161253 -0.000350948 -0.000490769 9 1 -0.000046592 -0.000130610 -0.000147789 10 6 0.000665465 0.000110026 0.000651988 11 6 0.000880516 0.000193948 0.001004898 12 1 0.000001725 -0.000045015 -0.000070120 13 1 0.000065481 0.000028762 0.000115005 14 1 0.000088596 0.000061298 0.000165961 15 16 -0.001044378 -0.000128234 0.000921537 16 8 -0.000677912 0.001477018 -0.000675328 17 8 -0.001053368 0.000223717 0.001621497 18 1 0.000122154 0.000055366 -0.000184873 19 1 0.000025195 -0.000044285 -0.000057361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621497 RMS 0.000524025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018130785 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.96601 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814136 -0.697677 1.290925 2 6 0 0.517470 -0.413591 0.699112 3 6 0 0.739351 0.866481 0.149738 4 6 0 -0.370261 1.871912 0.199038 5 1 0 1.326594 -2.400674 0.976602 6 1 0 -1.021852 -0.082662 2.182837 7 6 0 1.501516 -1.404405 0.575396 8 6 0 1.949950 1.152077 -0.491465 9 1 0 -0.211771 2.732468 -0.481643 10 6 0 2.924823 0.159287 -0.613951 11 6 0 2.695706 -1.117913 -0.089269 12 1 0 2.125152 2.140699 -0.913418 13 1 0 3.858553 0.375381 -1.129807 14 1 0 3.450251 -1.895066 -0.205482 15 16 0 -2.031376 -0.290555 -0.036185 16 8 0 -1.686129 -1.142295 -1.167825 17 8 0 -1.620818 1.324620 -0.255166 18 1 0 -0.545666 2.247145 1.227111 19 1 0 -0.935612 -1.748676 1.601566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484629 0.000000 3 C 2.482383 1.410542 0.000000 4 C 2.827018 2.502332 1.498186 0.000000 5 H 2.753493 2.163373 3.420945 4.662501 0.000000 6 H 1.103130 2.163438 2.852402 2.860137 3.513315 7 C 2.524617 1.401915 2.432900 3.792024 1.088171 8 C 3.773417 2.433267 1.399377 2.525537 3.894334 9 H 3.907779 3.438555 2.187506 1.108604 5.553575 10 C 4.282844 2.801370 2.420667 3.801528 3.411392 11 C 3.794803 2.421224 2.796831 4.292124 2.157783 12 H 4.642728 3.421884 2.162030 2.745339 4.983366 13 H 5.370794 3.889763 3.407027 4.678493 4.307466 14 H 4.675252 3.407971 3.886039 5.380527 2.482516 15 S 1.846251 2.655638 3.008360 2.736950 4.093202 16 O 2.646415 2.978642 3.413812 3.561638 3.906224 17 O 2.670359 2.916212 2.438080 1.438653 4.907372 18 H 2.957723 2.913513 2.172150 1.108378 5.017005 19 H 1.102657 2.169867 3.428171 3.923693 2.435828 6 7 8 9 10 6 H 0.000000 7 C 3.270819 0.000000 8 C 4.184265 2.806223 0.000000 9 H 3.959879 4.600696 2.677829 0.000000 10 C 4.843222 2.426001 1.396787 4.059186 0.000000 11 C 4.478219 1.396405 2.422966 4.840745 1.399651 12 H 4.943051 3.895285 1.089088 2.449046 2.157579 13 H 5.916228 3.410422 2.157198 4.748001 1.088419 14 H 5.384104 2.155942 3.408485 5.907685 2.159464 15 S 2.446715 3.754466 4.259040 3.556412 5.009998 16 O 3.576454 3.642609 4.352319 4.202186 4.823046 17 O 2.878030 4.229229 3.582735 2.004680 4.706334 18 H 2.562843 4.236686 3.221921 1.807447 4.448927 19 H 1.766611 2.666672 4.595826 4.994433 4.842705 11 12 13 14 15 11 C 0.000000 12 H 3.409296 0.000000 13 H 2.159828 2.483516 0.000000 14 H 1.089409 4.306327 2.485159 0.000000 15 S 4.799233 4.894615 6.027499 5.714136 0.000000 16 O 4.512689 5.036728 5.748764 5.279695 1.457829 17 O 4.962445 3.889932 5.629347 6.007044 1.680863 18 H 4.854170 3.424392 5.334389 5.931070 3.200496 19 H 4.055029 5.551635 5.912363 4.745804 2.451335 16 17 18 19 16 O 0.000000 17 O 2.631137 0.000000 18 H 4.304031 2.050402 0.000000 19 H 2.932662 3.655421 4.032228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852549 0.8297620 0.6884966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8613148157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000569 -0.000117 -0.000171 Rot= 1.000000 0.000216 0.000072 -0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.754026096576E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177664 -0.000450273 -0.000418443 2 6 0.000115960 -0.000302751 -0.000544653 3 6 -0.000101644 -0.000393329 -0.000861661 4 6 0.000013751 -0.000142115 -0.000940233 5 1 0.000048477 0.000010999 0.000039779 6 1 0.000041759 -0.000063228 -0.000018871 7 6 0.000481715 0.000024117 0.000236260 8 6 0.000143514 -0.000320911 -0.000452639 9 1 -0.000046476 -0.000127398 -0.000128380 10 6 0.000575438 0.000104439 0.000559794 11 6 0.000795639 0.000196109 0.000924069 12 1 0.000000667 -0.000042329 -0.000064890 13 1 0.000055284 0.000026062 0.000097068 14 1 0.000077314 0.000060624 0.000151840 15 16 -0.000925312 -0.000092125 0.000760529 16 8 -0.000710711 0.001301020 -0.000614025 17 8 -0.000875885 0.000206618 0.001513703 18 1 0.000110419 0.000047131 -0.000180408 19 1 0.000022425 -0.000042661 -0.000058840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513703 RMS 0.000471829 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 = 0.000000041 at pt 73 Maximum DWI gradient std dev = 0.020569540 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 8.23181 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812061 -0.703236 1.285843 2 6 0 0.518578 -0.416881 0.692850 3 6 0 0.738219 0.861805 0.139643 4 6 0 -0.369143 1.870029 0.187899 5 1 0 1.333903 -2.399624 0.982761 6 1 0 -1.016315 -0.091413 2.180996 7 6 0 1.507308 -1.404289 0.578565 8 6 0 1.951212 1.148746 -0.496807 9 1 0 -0.214543 2.721710 -0.504945 10 6 0 2.931846 0.160262 -0.607556 11 6 0 2.705201 -1.115455 -0.078317 12 1 0 2.124710 2.135947 -0.922852 13 1 0 3.868295 0.378625 -1.117486 14 1 0 3.464473 -1.889382 -0.184689 15 16 0 -2.035507 -0.290791 -0.032759 16 8 0 -1.692722 -1.131143 -1.173674 17 8 0 -1.629317 1.325960 -0.242031 18 1 0 -0.530402 2.258272 1.213688 19 1 0 -0.932299 -1.755420 1.593163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484669 0.000000 3 C 2.483244 1.410432 0.000000 4 C 2.832552 2.504592 1.498364 0.000000 5 H 2.752227 2.163348 3.420908 4.664988 0.000000 6 H 1.103333 2.162499 2.855545 2.870282 3.505300 7 C 2.524122 1.402007 2.432968 3.794055 1.088180 8 C 3.774037 2.432881 1.399555 2.524504 3.893729 9 H 3.910780 3.438449 2.186891 1.108735 5.553289 10 C 4.283390 2.801430 2.421253 3.801655 3.411092 11 C 3.794996 2.421575 2.797513 4.293667 2.157646 12 H 4.643696 3.421561 2.162102 2.742951 4.982785 13 H 5.371419 3.889826 3.407522 4.678055 4.307302 14 H 4.675270 3.408318 3.886731 5.382249 2.482462 15 S 1.845438 2.658150 3.008614 2.737627 4.102607 16 O 2.647242 2.980592 3.406775 3.551446 3.926795 17 O 2.668322 2.919752 2.442610 1.438363 4.915360 18 H 2.975746 2.920287 2.170966 1.108594 5.022445 19 H 1.102721 2.169630 3.428297 3.928841 2.433775 6 7 8 9 10 6 H 0.000000 7 C 3.264981 0.000000 8 C 4.185073 2.805613 0.000000 9 H 3.971243 4.600286 2.676710 0.000000 10 C 4.840179 2.425698 1.396785 4.058486 0.000000 11 C 4.472453 1.396376 2.422857 4.840532 1.399613 12 H 4.945810 3.894702 1.089119 2.447421 2.157362 13 H 5.912726 3.410224 2.157205 4.747085 1.088415 14 H 5.376487 2.156007 3.408459 5.907613 2.159525 15 S 2.445243 3.763660 4.263982 3.551624 5.020801 16 O 3.576642 3.658571 4.351355 4.180512 4.834754 17 O 2.873286 4.238639 3.593954 2.004701 4.721935 18 H 2.587047 4.239104 3.211736 1.807827 4.439115 19 H 1.766784 2.665406 4.595301 4.996191 4.841965 11 12 13 14 15 11 C 0.000000 12 H 3.409079 0.000000 13 H 2.159846 2.483174 0.000000 14 H 1.089390 4.306172 2.485364 0.000000 15 S 4.812116 4.897829 6.039837 5.729604 0.000000 16 O 4.532304 5.030862 5.762591 5.305627 1.457868 17 O 4.977485 3.900297 5.646911 6.023986 1.680080 18 H 4.849787 3.410189 5.321276 5.926003 3.211961 19 H 4.053987 5.551430 5.911638 4.744503 2.450679 16 17 18 19 16 O 0.000000 17 O 2.628561 0.000000 18 H 4.305649 2.048398 0.000000 19 H 2.936554 3.653583 4.051573 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8917282 0.8265229 0.6862646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7624314387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000560 -0.000127 -0.000187 Rot= 1.000000 0.000219 0.000070 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756530905426E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156769 -0.000432568 -0.000400378 2 6 0.000116972 -0.000274491 -0.000471686 3 6 -0.000085174 -0.000354504 -0.000753197 4 6 0.000009530 -0.000128517 -0.000845926 5 1 0.000046055 0.000013351 0.000040982 6 1 0.000035399 -0.000062993 -0.000018466 7 6 0.000450509 0.000041930 0.000250522 8 6 0.000126729 -0.000292361 -0.000412998 9 1 -0.000046095 -0.000123843 -0.000110171 10 6 0.000495385 0.000099254 0.000480163 11 6 0.000714794 0.000195331 0.000842919 12 1 -0.000000234 -0.000039665 -0.000059372 13 1 0.000046463 0.000023719 0.000081766 14 1 0.000066736 0.000059525 0.000137837 15 16 -0.000818470 -0.000062758 0.000634218 16 8 -0.000716516 0.001151973 -0.000552992 17 8 -0.000717228 0.000188033 0.001391490 18 1 0.000098521 0.000038989 -0.000175489 19 1 0.000019855 -0.000040407 -0.000059222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391490 RMS 0.000423798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023234689 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 8.49762 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810032 -0.709140 1.280486 2 6 0 0.519788 -0.420155 0.686841 3 6 0 0.737186 0.857130 0.129838 4 6 0 -0.367953 1.868100 0.176759 5 1 0 1.341619 -2.398254 0.989687 6 1 0 -1.011119 -0.100981 2.179097 7 6 0 1.513321 -1.403960 0.582189 8 6 0 1.952396 1.145414 -0.502189 9 1 0 -0.217452 2.710578 -0.528333 10 6 0 2.938614 0.161304 -0.601477 11 6 0 2.714651 -1.112776 -0.067253 12 1 0 2.124093 2.131144 -0.932431 13 1 0 3.877493 0.381862 -1.105955 14 1 0 3.478594 -1.883363 -0.163785 15 16 0 -2.039571 -0.290926 -0.029540 16 8 0 -1.699998 -1.120177 -1.179542 17 8 0 -1.637259 1.327247 -0.228725 18 1 0 -0.515170 2.269556 1.199798 19 1 0 -0.929027 -1.762667 1.583914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484705 0.000000 3 C 2.484165 1.410310 0.000000 4 C 2.838276 2.506866 1.498530 0.000000 5 H 2.750868 2.163330 3.420849 4.667468 0.000000 6 H 1.103537 2.161568 2.859023 2.881024 3.496789 7 C 2.523561 1.402116 2.433009 3.796042 1.088190 8 C 3.774693 2.432522 1.399750 2.523343 3.893113 9 H 3.913751 3.438265 2.186274 1.108863 5.552950 10 C 4.283900 2.801531 2.421834 3.801603 3.410797 11 C 3.795090 2.421942 2.798167 4.295067 2.157497 12 H 4.644707 3.421252 2.162183 2.740399 4.982194 13 H 5.371990 3.889927 3.408018 4.677400 4.307136 14 H 4.675151 3.408676 3.887394 5.383806 2.482393 15 S 1.844678 2.660868 3.008956 2.738294 4.112432 16 O 2.648156 2.983431 3.400601 3.541708 3.948477 17 O 2.666251 2.923103 2.446951 1.438081 4.923170 18 H 2.994341 2.927253 2.169829 1.108805 5.027948 19 H 1.102791 2.169365 3.428403 3.934127 2.431648 6 7 8 9 10 6 H 0.000000 7 C 3.258936 0.000000 8 C 4.186313 2.804990 0.000000 9 H 3.983083 4.599810 2.675567 0.000000 10 C 4.837435 2.425402 1.396767 4.057696 0.000000 11 C 4.466674 1.396337 2.422731 4.840233 1.399583 12 H 4.949095 3.894108 1.089152 2.445786 2.157138 13 H 5.909588 3.410029 2.157208 4.746066 1.088411 14 H 5.368753 2.156062 3.408415 5.907448 2.159587 15 S 2.443740 3.773075 4.268754 3.546539 5.031296 16 O 3.576838 3.675547 4.351056 4.158931 4.846965 17 O 2.868709 4.247732 3.604646 2.004800 4.736769 18 H 2.612362 4.241572 3.201458 1.808197 4.429215 19 H 1.766969 2.664055 4.594710 4.997785 4.841100 11 12 13 14 15 11 C 0.000000 12 H 3.408857 0.000000 13 H 2.159872 2.482843 0.000000 14 H 1.089373 4.306014 2.485568 0.000000 15 S 4.824881 4.900789 6.051690 5.744912 0.000000 16 O 4.552621 5.025517 5.776672 5.332169 1.457900 17 O 4.991884 3.910144 5.663548 6.040214 1.679289 18 H 4.845341 3.395772 5.308048 5.920832 3.223528 19 H 4.052789 5.551153 5.910756 4.743010 2.450013 16 17 18 19 16 O 0.000000 17 O 2.626380 0.000000 18 H 4.307594 2.046389 0.000000 19 H 2.940047 3.651688 4.071565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8980396 0.8232939 0.6840480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6609888876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000549 -0.000137 -0.000203 Rot= 1.000000 0.000220 0.000069 -0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758785079573E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.99D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137696 -0.000411240 -0.000377098 2 6 0.000115224 -0.000248940 -0.000406855 3 6 -0.000071824 -0.000318501 -0.000655000 4 6 0.000002973 -0.000116555 -0.000760444 5 1 0.000042944 0.000014998 0.000040510 6 1 0.000030098 -0.000062123 -0.000017998 7 6 0.000415439 0.000054284 0.000253296 8 6 0.000112069 -0.000265048 -0.000372351 9 1 -0.000045589 -0.000120204 -0.000093133 10 6 0.000424576 0.000094221 0.000411905 11 6 0.000637530 0.000191287 0.000762352 12 1 -0.000000833 -0.000036985 -0.000053622 13 1 0.000038852 0.000021613 0.000068860 14 1 0.000056793 0.000057916 0.000124060 15 16 -0.000721408 -0.000040686 0.000533529 16 8 -0.000701379 0.001023048 -0.000492807 17 8 -0.000577527 0.000169280 0.001263791 18 1 0.000086850 0.000031102 -0.000170456 19 1 0.000017516 -0.000037467 -0.000058540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263791 RMS 0.000379286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026249322 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 8.76345 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808047 -0.715368 1.274896 2 6 0 0.521081 -0.423421 0.681068 3 6 0 0.736239 0.852455 0.120318 4 6 0 -0.366719 1.866111 0.165574 5 1 0 1.349654 -2.396605 0.997237 6 1 0 -1.006221 -0.111339 2.177180 7 6 0 1.519501 -1.403442 0.586190 8 6 0 1.953511 1.142092 -0.507568 9 1 0 -0.220514 2.699043 -0.551852 10 6 0 2.945146 0.162418 -0.595668 11 6 0 2.724026 -1.109892 -0.056125 12 1 0 2.123329 2.126311 -0.942076 13 1 0 3.886206 0.385114 -1.095112 14 1 0 3.492572 -1.877036 -0.142857 15 16 0 -2.043570 -0.290972 -0.026473 16 8 0 -1.707850 -1.109333 -1.185407 17 8 0 -1.644657 1.328465 -0.215329 18 1 0 -0.500029 2.280998 1.185381 19 1 0 -0.925795 -1.770384 1.573882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484738 0.000000 3 C 2.485144 1.410175 0.000000 4 C 2.844187 2.509159 1.498687 0.000000 5 H 2.749423 2.163319 3.420768 4.669941 0.000000 6 H 1.103739 2.160647 2.862822 2.892374 3.487815 7 C 2.522943 1.402242 2.433024 3.797988 1.088201 8 C 3.775386 2.432189 1.399958 2.522061 3.892488 9 H 3.916683 3.438000 2.185652 1.108988 5.552543 10 C 4.284388 2.801670 2.422408 3.801383 3.410505 11 C 3.795103 2.422326 2.798792 4.296330 2.157337 12 H 4.645758 3.420955 2.162270 2.737688 4.981594 13 H 5.372523 3.890065 3.408514 4.676543 4.306969 14 H 4.674914 3.409047 3.888027 5.385202 2.482311 15 S 1.843960 2.663756 3.009370 2.738926 4.122577 16 O 2.649140 2.987028 3.395157 3.532286 3.971061 17 O 2.664196 2.926270 2.451103 1.437802 4.930756 18 H 3.013486 2.934431 2.168745 1.109013 5.033558 19 H 1.102867 2.169073 3.428482 3.939542 2.429473 6 7 8 9 10 6 H 0.000000 7 C 3.252699 0.000000 8 C 4.187956 2.804356 0.000000 9 H 3.995398 4.599258 2.674405 0.000000 10 C 4.834970 2.425112 1.396733 4.056820 0.000000 11 C 4.460886 1.396288 2.422587 4.839840 1.399562 12 H 4.952870 3.893502 1.089184 2.444155 2.156909 13 H 5.906792 3.409838 2.157205 4.744949 1.088407 14 H 5.360914 2.156110 3.408351 5.907180 2.159649 15 S 2.442222 3.782647 4.273381 3.541151 5.041511 16 O 3.577047 3.693351 4.351315 4.137305 4.859579 17 O 2.864391 4.256482 3.614824 2.004973 4.750854 18 H 2.638783 4.244129 3.191088 1.808555 4.419248 19 H 1.767163 2.662641 4.594057 4.999195 4.840130 11 12 13 14 15 11 C 0.000000 12 H 3.408629 0.000000 13 H 2.159907 2.482523 0.000000 14 H 1.089355 4.305852 2.485771 0.000000 15 S 4.837508 4.903533 6.063111 5.760035 0.000000 16 O 4.573489 5.020611 5.790939 5.359166 1.457926 17 O 5.005629 3.919494 5.679293 6.055708 1.678504 18 H 4.840868 3.381126 5.294722 5.915600 3.235142 19 H 4.051465 5.550805 5.909742 4.741364 2.449330 16 17 18 19 16 O 0.000000 17 O 2.624481 0.000000 18 H 4.309735 2.044378 0.000000 19 H 2.943174 3.649781 4.092177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9042151 0.8200873 0.6818540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5580285767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 0.000068 -0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760804388285E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120298 -0.000386234 -0.000350165 2 6 0.000111164 -0.000225151 -0.000349625 3 6 -0.000060765 -0.000284429 -0.000566574 4 6 -0.000005106 -0.000105229 -0.000683072 5 1 0.000039268 0.000016014 0.000038703 6 1 0.000025655 -0.000060535 -0.000017591 7 6 0.000377375 0.000062164 0.000246618 8 6 0.000099866 -0.000238769 -0.000331194 9 1 -0.000045093 -0.000116776 -0.000077145 10 6 0.000362238 0.000089081 0.000353759 11 6 0.000563766 0.000184059 0.000683128 12 1 -0.000001075 -0.000034257 -0.000047722 13 1 0.000032294 0.000019671 0.000058081 14 1 0.000047469 0.000055763 0.000110622 15 16 -0.000632503 -0.000025385 0.000451510 16 8 -0.000670054 0.000908934 -0.000433886 17 8 -0.000455859 0.000151443 0.001137152 18 1 0.000075660 0.000023526 -0.000165703 19 1 0.000015403 -0.000033889 -0.000056897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137152 RMS 0.000337869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029794290 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 9.02928 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806107 -0.721893 1.269107 2 6 0 0.522440 -0.426679 0.675511 3 6 0 0.735366 0.847782 0.111070 4 6 0 -0.365465 1.864057 0.154287 5 1 0 1.357910 -2.394720 1.005262 6 1 0 -1.001583 -0.122437 2.175267 7 6 0 1.525792 -1.402760 0.590486 8 6 0 1.954579 1.138792 -0.512896 9 1 0 -0.223753 2.687057 -0.575588 10 6 0 2.951466 0.163606 -0.590079 11 6 0 2.733299 -1.106826 -0.044978 12 1 0 2.122465 2.121470 -0.951702 13 1 0 3.894496 0.388393 -1.084843 14 1 0 3.506358 -1.870439 -0.121991 15 16 0 -2.047508 -0.290946 -0.023518 16 8 0 -1.716173 -1.098566 -1.191245 17 8 0 -1.651535 1.329601 -0.201883 18 1 0 -0.485008 2.292639 1.170353 19 1 0 -0.922600 -1.778526 1.563137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484771 0.000000 3 C 2.486176 1.410030 0.000000 4 C 2.850285 2.511478 1.498837 0.000000 5 H 2.747896 2.163314 3.420667 4.672404 0.000000 6 H 1.103940 2.159740 2.866920 2.904335 3.478417 7 C 2.522272 1.402383 2.433013 3.799897 1.088213 8 C 3.776118 2.431878 1.400179 2.520665 3.891853 9 H 3.919563 3.437645 2.185026 1.109112 5.552044 10 C 4.284862 2.801843 2.422975 3.801007 3.410215 11 C 3.795047 2.422726 2.799389 4.297463 2.157167 12 H 4.646853 3.420668 2.162362 2.734826 4.980986 13 H 5.373032 3.890237 3.409009 4.675499 4.306799 14 H 4.674576 3.409430 3.888629 5.386446 2.482216 15 S 1.843277 2.666776 3.009850 2.739510 4.132931 16 O 2.650176 2.991253 3.390330 3.523068 3.994327 17 O 2.662178 2.929250 2.455073 1.437524 4.938069 18 H 3.033193 2.941855 2.167719 1.109216 5.039338 19 H 1.102949 2.168757 3.428534 3.945081 2.427271 6 7 8 9 10 6 H 0.000000 7 C 3.246287 0.000000 8 C 4.189966 2.803710 0.000000 9 H 4.008177 4.598612 2.673235 0.000000 10 C 4.832759 2.424826 1.396685 4.055864 0.000000 11 C 4.455093 1.396232 2.422426 4.839344 1.399546 12 H 4.957089 3.892885 1.089217 2.442558 2.156674 13 H 5.904308 3.409650 2.157197 4.743750 1.088404 14 H 5.352983 2.156151 3.408268 5.906796 2.159710 15 S 2.440698 3.792308 4.277889 3.535443 5.051470 16 O 3.577271 3.711797 4.352051 4.115494 4.872509 17 O 2.860367 4.264862 3.624527 2.005218 4.764227 18 H 2.666326 4.246826 3.180609 1.808903 4.409224 19 H 1.767362 2.661179 4.593344 5.000396 4.839071 11 12 13 14 15 11 C 0.000000 12 H 3.408395 0.000000 13 H 2.159948 2.482211 0.000000 14 H 1.089337 4.305684 2.485972 0.000000 15 S 4.849972 4.906113 6.074151 5.774938 0.000000 16 O 4.594758 5.016090 5.805340 5.386457 1.457951 17 O 5.018721 3.928404 5.694203 6.070461 1.677731 18 H 4.836413 3.366205 5.281298 5.910361 3.246789 19 H 4.050038 5.550387 5.908616 4.739596 2.448629 16 17 18 19 16 O 0.000000 17 O 2.622787 0.000000 18 H 4.311981 2.042365 0.000000 19 H 2.945967 3.647889 4.113410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9102769 0.8169153 0.6796871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4544431450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 0.000067 -0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762603398292E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104418 -0.000357969 -0.000320838 2 6 0.000105178 -0.000202563 -0.000299372 3 6 -0.000051509 -0.000251811 -0.000487270 4 6 -0.000014250 -0.000093913 -0.000613166 5 1 0.000035175 0.000016462 0.000035878 6 1 0.000021907 -0.000058242 -0.000017299 7 6 0.000337352 0.000066351 0.000232436 8 6 0.000090059 -0.000213446 -0.000290119 9 1 -0.000044735 -0.000113866 -0.000061996 10 6 0.000307507 0.000083792 0.000304414 11 6 0.000493567 0.000173883 0.000606018 12 1 -0.000000973 -0.000031457 -0.000041775 13 1 0.000026643 0.000017856 0.000049147 14 1 0.000038777 0.000053069 0.000097634 15 16 -0.000550725 -0.000015808 0.000383153 16 8 -0.000626387 0.000805929 -0.000376702 17 8 -0.000350586 0.000135305 0.001015919 18 1 0.000065086 0.000016217 -0.000161635 19 1 0.000013497 -0.000029789 -0.000054428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015919 RMS 0.000299284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034144811 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.29511 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804210 -0.728679 1.263153 2 6 0 0.523843 -0.429924 0.670143 3 6 0 0.734560 0.843123 0.102079 4 6 0 -0.364212 1.861938 0.142828 5 1 0 1.366286 -2.392639 1.013614 6 1 0 -0.997172 -0.134211 2.173371 7 6 0 1.532134 -1.401938 0.594994 8 6 0 1.955625 1.135528 -0.518123 9 1 0 -0.227205 2.674550 -0.599665 10 6 0 2.957600 0.164870 -0.584655 11 6 0 2.742434 -1.103606 -0.033860 12 1 0 2.121560 2.116651 -0.961211 13 1 0 3.902427 0.391712 -1.075025 14 1 0 3.519897 -1.863621 -0.101273 15 16 0 -2.051383 -0.290864 -0.020640 16 8 0 -1.724866 -1.087848 -1.197029 17 8 0 -1.657928 1.330649 -0.188390 18 1 0 -0.470114 2.304551 1.154602 19 1 0 -0.919436 -1.787037 1.551757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484804 0.000000 3 C 2.487261 1.409874 0.000000 4 C 2.856576 2.513829 1.498982 0.000000 5 H 2.746285 2.163315 3.420544 4.674860 0.000000 6 H 1.104139 2.158849 2.871294 2.916909 3.468640 7 C 2.521551 1.402537 2.432979 3.801772 1.088226 8 C 3.776891 2.431587 1.400411 2.519161 3.891208 9 H 3.922371 3.437185 2.184391 1.109236 5.551422 10 C 4.285329 2.802047 2.423538 3.800487 3.409927 11 C 3.794931 2.423141 2.799962 4.298479 2.156987 12 H 4.647992 3.420388 2.162459 2.731820 4.980368 13 H 5.373527 3.890440 3.409505 4.674285 4.306627 14 H 4.674147 3.409825 3.889205 5.387548 2.482111 15 S 1.842620 2.669889 3.010393 2.740041 4.143380 16 O 2.651247 2.995979 3.386017 3.513949 4.018040 17 O 2.660197 2.932034 2.458873 1.437246 4.945054 18 H 3.053504 2.949577 2.166753 1.109418 5.045378 19 H 1.103037 2.168422 3.428558 3.950743 2.425051 6 7 8 9 10 6 H 0.000000 7 C 3.239722 0.000000 8 C 4.192301 2.803053 0.000000 9 H 4.021407 4.597852 2.672075 0.000000 10 C 4.830774 2.424544 1.396623 4.054837 0.000000 11 C 4.449298 1.396168 2.422251 4.838735 1.399537 12 H 4.961700 3.892257 1.089249 2.441037 2.156434 13 H 5.902097 3.409462 2.157184 4.742487 1.088402 14 H 5.344977 2.156186 3.408167 5.906282 2.159772 15 S 2.439177 3.801985 4.282312 3.529387 5.061197 16 O 3.577508 3.730690 4.353198 4.093345 4.885672 17 O 2.856629 4.272847 3.633808 2.005539 4.776941 18 H 2.695040 4.249732 3.169990 1.809242 4.399145 19 H 1.767564 2.659679 4.592577 5.001356 4.837934 11 12 13 14 15 11 C 0.000000 12 H 3.408155 0.000000 13 H 2.159996 2.481906 0.000000 14 H 1.089319 4.305509 2.486172 0.000000 15 S 4.862243 4.908590 6.084858 5.789579 0.000000 16 O 4.616274 5.011928 5.819830 5.413875 1.457975 17 O 5.031169 3.936950 5.708351 6.084474 1.676977 18 H 4.832023 3.350932 5.267762 5.905173 3.258494 19 H 4.048524 5.549904 5.907393 4.737726 2.447911 16 17 18 19 16 O 0.000000 17 O 2.621252 0.000000 18 H 4.314272 2.040347 0.000000 19 H 2.948459 3.646018 4.135301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9162439 0.8137898 0.6775511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3510415845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000515 -0.000167 -0.000257 Rot= 1.000000 0.000224 0.000066 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764196015677E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089924 -0.000327167 -0.000290120 2 6 0.000097653 -0.000180931 -0.000255397 3 6 -0.000043775 -0.000220425 -0.000416392 4 6 -0.000024242 -0.000082292 -0.000550100 5 1 0.000030829 0.000016395 0.000032333 6 1 0.000018733 -0.000055316 -0.000017124 7 6 0.000296469 0.000067496 0.000212641 8 6 0.000082282 -0.000189103 -0.000249773 9 1 -0.000044632 -0.000111776 -0.000047389 10 6 0.000259526 0.000078400 0.000262569 11 6 0.000427146 0.000161154 0.000531787 12 1 -0.000000587 -0.000028582 -0.000035895 13 1 0.000021760 0.000016151 0.000041783 14 1 0.000030759 0.000049869 0.000085210 15 16 -0.000475463 -0.000010761 0.000325048 16 8 -0.000573643 0.000711763 -0.000321872 17 8 -0.000259675 0.000121404 0.000902617 18 1 0.000055161 0.000009035 -0.000158643 19 1 0.000011772 -0.000025316 -0.000051283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902617 RMS 0.000263398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039634049 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.56095 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802358 -0.735689 1.257066 2 6 0 0.525271 -0.433146 0.664937 3 6 0 0.733816 0.838488 0.093330 4 6 0 -0.362978 1.859757 0.131113 5 1 0 1.374673 -2.390408 1.022141 6 1 0 -0.992959 -0.146585 2.171498 7 6 0 1.538465 -1.401003 0.599628 8 6 0 1.956679 1.132320 -0.523193 9 1 0 -0.230915 2.661431 -0.624243 10 6 0 2.963570 0.166211 -0.579340 11 6 0 2.751397 -1.100264 -0.022818 12 1 0 2.120677 2.111889 -0.970499 13 1 0 3.910063 0.395080 -1.065533 14 1 0 3.533128 -1.856643 -0.080797 15 16 0 -2.055194 -0.290745 -0.017815 16 8 0 -1.733822 -1.077162 -1.202735 17 8 0 -1.663875 1.331603 -0.174827 18 1 0 -0.455339 2.316840 1.137988 19 1 0 -0.916299 -1.795858 1.539824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484839 0.000000 3 C 2.488401 1.409709 0.000000 4 C 2.863069 2.516219 1.499125 0.000000 5 H 2.744585 2.163320 3.420403 4.677314 0.000000 6 H 1.104336 2.157977 2.875918 2.930095 3.458532 7 C 2.520778 1.402703 2.432924 3.803623 1.088240 8 C 3.777706 2.431310 1.400654 2.517556 3.890553 9 H 3.925085 3.436598 2.183744 1.109362 5.550637 10 C 4.285793 2.802278 2.424097 3.799837 3.409639 11 C 3.794758 2.423570 2.800514 4.299389 2.156799 12 H 4.649181 3.420114 2.162561 2.728674 4.979741 13 H 5.374013 3.890669 3.410003 4.672913 4.306452 14 H 4.673634 3.410230 3.889756 5.388523 2.481997 15 S 1.841981 2.673055 3.010995 2.740517 4.153803 16 O 2.652329 3.001075 3.382119 3.504833 4.041958 17 O 2.658237 2.934604 2.462517 1.436968 4.951653 18 H 3.074497 2.957667 2.165854 1.109618 5.051786 19 H 1.103129 2.168071 3.428556 3.956532 2.422816 6 7 8 9 10 6 H 0.000000 7 C 3.233025 0.000000 8 C 4.194916 2.802384 0.000000 9 H 4.035076 4.596949 2.670947 0.000000 10 C 4.828983 2.424263 1.396549 4.053748 0.000000 11 C 4.443504 1.396097 2.422061 4.837999 1.399533 12 H 4.966647 3.891617 1.089282 2.439646 2.156186 13 H 5.900118 3.409274 2.157166 4.741179 1.088399 14 H 5.336909 2.156215 3.408050 5.905619 2.159833 15 S 2.437666 3.811600 4.286682 3.522938 5.070711 16 O 3.577750 3.749833 4.354697 4.070682 4.898988 17 O 2.853140 4.280409 3.642730 2.005939 4.789052 18 H 2.725003 4.252934 3.159183 1.809576 4.389004 19 H 1.767764 2.658147 4.591760 5.002035 4.836729 11 12 13 14 15 11 C 0.000000 12 H 3.407908 0.000000 13 H 2.160050 2.481606 0.000000 14 H 1.089300 4.305327 2.486371 0.000000 15 S 4.874285 4.911024 6.095273 5.803908 0.000000 16 O 4.637879 5.008108 5.834359 5.441240 1.458001 17 O 5.042986 3.945222 5.721819 6.097753 1.676245 18 H 4.827755 3.335203 5.254084 5.900107 3.270308 19 H 4.046936 5.549363 5.906087 4.735769 2.447179 16 17 18 19 16 O 0.000000 17 O 2.619854 0.000000 18 H 4.316566 2.038316 0.000000 19 H 2.950677 3.644161 4.157913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9221310 0.8107234 0.6754496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2486107344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000502 -0.000175 -0.000279 Rot= 1.000000 0.000226 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765595966902E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076732 -0.000294726 -0.000258841 2 6 0.000089000 -0.000160265 -0.000216978 3 6 -0.000037377 -0.000190199 -0.000353285 4 6 -0.000035021 -0.000070283 -0.000493206 5 1 0.000026401 0.000015873 0.000028350 6 1 0.000016035 -0.000051870 -0.000017040 7 6 0.000255823 0.000066197 0.000189102 8 6 0.000075959 -0.000165837 -0.000210847 9 1 -0.000044877 -0.000110793 -0.000032956 10 6 0.000217510 0.000072940 0.000226984 11 6 0.000364873 0.000146425 0.000461179 12 1 -0.000000007 -0.000025645 -0.000030211 13 1 0.000017526 0.000014552 0.000035722 14 1 0.000023478 0.000046225 0.000073462 15 16 -0.000406398 -0.000009082 0.000274940 16 8 -0.000514763 0.000625295 -0.000270112 17 8 -0.000180951 0.000110078 0.000798431 18 1 0.000045852 0.000001759 -0.000157082 19 1 0.000010204 -0.000020646 -0.000047614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798431 RMS 0.000230197 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 = 0.000000060 at pt 48 Maximum DWI gradient std dev = 0.046848030 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.82679 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800553 -0.742880 1.250878 2 6 0 0.526698 -0.436334 0.659870 3 6 0 0.733125 0.833893 0.084808 4 6 0 -0.361785 1.857516 0.119048 5 1 0 1.382964 -2.388074 1.030694 6 1 0 -0.988920 -0.159477 2.169651 7 6 0 1.544722 -1.399982 0.604305 8 6 0 1.957769 1.129189 -0.528048 9 1 0 -0.234939 2.647581 -0.649508 10 6 0 2.969397 0.167628 -0.574078 11 6 0 2.760146 -1.096837 -0.011904 12 1 0 2.119885 2.107225 -0.979455 13 1 0 3.917457 0.398506 -1.056243 14 1 0 3.545987 -1.849571 -0.060659 15 16 0 -2.058934 -0.290608 -0.015022 16 8 0 -1.742927 -1.066493 -1.208335 17 8 0 -1.669412 1.332460 -0.161149 18 1 0 -0.440669 2.329632 1.120336 19 1 0 -0.913185 -1.804925 1.527428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484876 0.000000 3 C 2.489598 1.409533 0.000000 4 C 2.869777 2.518659 1.499268 0.000000 5 H 2.742789 2.163329 3.420243 4.679774 0.000000 6 H 1.104530 2.157125 2.880762 2.943897 3.448145 7 C 2.519951 1.402882 2.432851 3.805462 1.088255 8 C 3.778566 2.431044 1.400909 2.515855 3.889886 9 H 3.927673 3.435854 2.183078 1.109491 5.549640 10 C 4.286258 2.802529 2.424655 3.799068 3.409351 11 C 3.794533 2.424011 2.801050 4.300210 2.156602 12 H 4.650424 3.419843 2.162668 2.725389 4.979103 13 H 5.374495 3.890919 3.410503 4.671396 4.306274 14 H 4.673040 3.410646 3.890287 5.389386 2.481875 15 S 1.841351 2.676230 3.011654 2.740935 4.164078 16 O 2.653398 3.006408 3.378538 3.495616 4.065836 17 O 2.656270 2.936938 2.466019 1.436692 4.957808 18 H 3.096270 2.966209 2.165028 1.109817 5.058697 19 H 1.103224 2.167709 3.428534 3.962455 2.420560 6 7 8 9 10 6 H 0.000000 7 C 3.226222 0.000000 8 C 4.197763 2.801702 0.000000 9 H 4.049162 4.595868 2.669876 0.000000 10 C 4.827351 2.423980 1.396463 4.052607 0.000000 11 C 4.437716 1.396017 2.421859 4.837120 1.399534 12 H 4.971868 3.890965 1.089314 2.438451 2.155931 13 H 5.898329 3.409084 2.157143 4.739848 1.088397 14 H 5.328798 2.156240 3.407917 5.904788 2.159895 15 S 2.436169 3.821075 4.291028 3.516032 5.080023 16 O 3.577988 3.769021 4.356486 4.047303 4.912365 17 O 2.849837 4.287519 3.651353 2.006428 4.800614 18 H 2.756320 4.256534 3.148132 1.809908 4.378795 19 H 1.767961 2.656585 4.590902 5.002387 4.835466 11 12 13 14 15 11 C 0.000000 12 H 3.407654 0.000000 13 H 2.160108 2.481307 0.000000 14 H 1.089281 4.305136 2.486570 0.000000 15 S 4.886056 4.913477 6.105430 5.817868 0.000000 16 O 4.659402 5.004617 5.848872 5.468362 1.458032 17 O 5.054180 3.953310 5.734682 6.110304 1.675538 18 H 4.823678 3.318889 5.240230 5.895245 3.282297 19 H 4.045280 5.548774 5.904708 4.733733 2.446436 16 17 18 19 16 O 0.000000 17 O 2.618583 0.000000 18 H 4.318826 2.036263 0.000000 19 H 2.952652 3.642301 4.181334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9279500 0.8077302 0.6733871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1479706075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000489 -0.000182 -0.000304 Rot= 1.000000 0.000230 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766817245527E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064793 -0.000261650 -0.000227744 2 6 0.000079585 -0.000140575 -0.000183441 3 6 -0.000032269 -0.000161260 -0.000297310 4 6 -0.000046555 -0.000057955 -0.000441790 5 1 0.000022062 0.000014964 0.000024196 6 1 0.000013737 -0.000048040 -0.000017005 7 6 0.000216629 0.000062982 0.000163582 8 6 0.000070575 -0.000143850 -0.000174111 9 1 -0.000045549 -0.000111173 -0.000018267 10 6 0.000180736 0.000067564 0.000196490 11 6 0.000307155 0.000130270 0.000395027 12 1 0.000000664 -0.000022680 -0.000024853 13 1 0.000013832 0.000013053 0.000030717 14 1 0.000017010 0.000042222 0.000062510 15 16 -0.000343452 -0.000009727 0.000231413 16 8 -0.000452503 0.000546130 -0.000222234 17 8 -0.000112300 0.000101583 0.000703664 18 1 0.000037079 -0.000005899 -0.000157262 19 1 0.000008772 -0.000015957 -0.000043583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703664 RMS 0.000199780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056476261 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 10.09263 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798800 -0.750211 1.244625 2 6 0 0.528103 -0.439474 0.654921 3 6 0 0.732481 0.829356 0.076505 4 6 0 -0.360657 1.855218 0.106533 5 1 0 1.391055 -2.385686 1.039128 6 1 0 -0.985036 -0.172793 2.167834 7 6 0 1.550841 -1.398902 0.608942 8 6 0 1.958922 1.126159 -0.532628 9 1 0 -0.239346 2.632859 -0.675658 10 6 0 2.975092 0.169120 -0.568817 11 6 0 2.768637 -1.093366 -0.001173 12 1 0 2.119244 2.102702 -0.987966 13 1 0 3.924656 0.401997 -1.047044 14 1 0 3.558403 -1.842482 -0.040967 15 16 0 -2.062596 -0.290470 -0.012244 16 8 0 -1.752062 -1.055832 -1.213809 17 8 0 -1.674574 1.333217 -0.147305 18 1 0 -0.426093 2.343065 1.101449 19 1 0 -0.910093 -1.814171 1.514669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484917 0.000000 3 C 2.490854 1.409349 0.000000 4 C 2.876714 2.521158 1.499415 0.000000 5 H 2.740888 2.163340 3.420066 4.682253 0.000000 6 H 1.104722 2.156296 2.885796 2.958317 3.437539 7 C 2.519068 1.403071 2.432762 3.807300 1.088272 8 C 3.779473 2.430786 1.401175 2.514061 3.889208 9 H 3.930094 3.434916 2.182389 1.109623 5.548377 10 C 4.286724 2.802798 2.425213 3.798190 3.409061 11 C 3.794255 2.424464 2.801575 4.300957 2.156397 12 H 4.651726 3.419571 2.162781 2.721964 4.978453 13 H 5.374976 3.891186 3.411009 4.669743 4.306092 14 H 4.672367 3.411071 3.890803 5.390155 2.481748 15 S 1.840723 2.679372 3.012364 2.741292 4.174088 16 O 2.654432 3.011844 3.375173 3.486190 4.089428 17 O 2.654265 2.939011 2.469389 1.436418 4.963461 18 H 3.118937 2.975298 2.164283 1.110016 5.066260 19 H 1.103322 2.167341 3.428498 3.968519 2.418274 6 7 8 9 10 6 H 0.000000 7 C 3.219341 0.000000 8 C 4.200792 2.801007 0.000000 9 H 4.063641 4.594568 2.668892 0.000000 10 C 4.825845 2.423695 1.396365 4.051424 0.000000 11 C 4.431941 1.395929 2.421646 4.836077 1.399541 12 H 4.977299 3.890299 1.089346 2.437529 2.155668 13 H 5.896685 3.408888 2.157115 4.738521 1.088395 14 H 5.320667 2.156258 3.407770 5.903762 2.159958 15 S 2.434692 3.830329 4.295374 3.508591 5.089135 16 O 3.578211 3.788045 4.358496 4.022978 4.925699 17 O 2.846646 4.294145 3.659732 2.007014 4.811673 18 H 2.789110 4.260651 3.136776 1.810239 4.368511 19 H 1.768152 2.654993 4.590012 5.002350 4.834152 11 12 13 14 15 11 C 0.000000 12 H 3.407393 0.000000 13 H 2.160170 2.481008 0.000000 14 H 1.089261 4.304935 2.486768 0.000000 15 S 4.897507 4.916004 6.115350 5.831397 0.000000 16 O 4.680664 5.001435 5.863293 5.495035 1.458070 17 O 5.064759 3.961297 5.747006 6.122125 1.674862 18 H 4.819868 3.301843 5.226163 5.890681 3.294535 19 H 4.043562 5.548149 5.903268 4.731623 2.445688 16 17 18 19 16 O 0.000000 17 O 2.617439 0.000000 18 H 4.321008 2.034179 0.000000 19 H 2.954417 3.640417 4.205665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9337083 0.8048253 0.6713702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0500110860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000475 -0.000188 -0.000332 Rot= 1.000000 0.000234 0.000066 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767874506818E-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=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054091 -0.000228978 -0.000197567 2 6 0.000069842 -0.000122112 -0.000154180 3 6 -0.000028355 -0.000133701 -0.000248038 4 6 -0.000058798 -0.000045460 -0.000395169 5 1 0.000017976 0.000013752 0.000020117 6 1 0.000011776 -0.000043982 -0.000016970 7 6 0.000179901 0.000058411 0.000137799 8 6 0.000065481 -0.000123357 -0.000140304 9 1 -0.000046684 -0.000113120 -0.000002871 10 6 0.000148681 0.000062238 0.000170087 11 6 0.000254575 0.000113473 0.000334111 12 1 0.000001326 -0.000019738 -0.000019947 13 1 0.000010599 0.000011652 0.000026549 14 1 0.000011437 0.000037965 0.000052479 15 16 -0.000286663 -0.000011784 0.000193457 16 8 -0.000389569 0.000474398 -0.000178920 17 8 -0.000051817 0.000096044 0.000618147 18 1 0.000028739 -0.000014270 -0.000159422 19 1 0.000007460 -0.000011431 -0.000039358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618147 RMS 0.000172348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069532255 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 10.35847 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797103 -0.757636 1.238349 2 6 0 0.529462 -0.442551 0.650079 3 6 0 0.731874 0.824894 0.068418 4 6 0 -0.359624 1.852858 0.093469 5 1 0 1.398847 -2.383292 1.047312 6 1 0 -0.981292 -0.186436 2.166053 7 6 0 1.556761 -1.397790 0.613465 8 6 0 1.960155 1.123253 -0.536875 9 1 0 -0.244213 2.617107 -0.702882 10 6 0 2.980661 0.170684 -0.563518 11 6 0 2.776824 -1.089894 0.009317 12 1 0 2.118807 2.098367 -0.995923 13 1 0 3.931688 0.405555 -1.037842 14 1 0 3.570303 -1.835456 -0.021834 15 16 0 -2.066169 -0.290350 -0.009469 16 8 0 -1.761098 -1.045162 -1.219137 17 8 0 -1.679387 1.333874 -0.133238 18 1 0 -0.411612 2.357271 1.081113 19 1 0 -0.907025 -1.823528 1.501653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484963 0.000000 3 C 2.492170 1.409155 0.000000 4 C 2.883889 2.523726 1.499569 0.000000 5 H 2.738877 2.163354 3.419875 4.684763 0.000000 6 H 1.104912 2.155493 2.890986 2.973348 3.426779 7 C 2.518126 1.403270 2.432662 3.809153 1.088289 8 C 3.780428 2.430532 1.401453 2.512177 3.888519 9 H 3.932296 3.433742 2.181668 1.109761 5.546784 10 C 4.287191 2.803079 2.425774 3.797216 3.408769 11 C 3.793926 2.424926 2.802093 4.301649 2.156185 12 H 4.653091 3.419299 2.162900 2.718395 4.977793 13 H 5.375456 3.891465 3.411519 4.667967 4.305905 14 H 4.671616 3.411505 3.891309 5.390852 2.481617 15 S 1.840090 2.682436 3.013118 2.741575 4.183721 16 O 2.655408 3.017246 3.371916 3.476433 4.112497 17 O 2.652185 2.940796 2.472631 1.436145 4.968555 18 H 3.142607 2.985032 2.163629 1.110214 5.074628 19 H 1.103421 2.166973 3.428454 3.974726 2.415948 6 7 8 9 10 6 H 0.000000 7 C 3.212417 0.000000 8 C 4.203952 2.800298 0.000000 9 H 4.078471 4.593003 2.668032 0.000000 10 C 4.824434 2.423405 1.396256 4.050213 0.000000 11 C 4.426193 1.395833 2.421424 4.834847 1.399552 12 H 4.982874 3.889620 1.089377 2.436971 2.155395 13 H 5.895148 3.408687 2.157082 4.737226 1.088393 14 H 5.312545 2.156271 3.407610 5.902514 2.160022 15 S 2.433239 3.839283 4.299734 3.500521 5.098040 16 O 3.578410 3.806701 4.360646 3.997458 4.938866 17 O 2.843487 4.300257 3.667908 2.007711 4.822261 18 H 2.823487 4.265405 3.125054 1.810572 4.358152 19 H 1.768337 2.653370 4.589100 5.001853 4.832796 11 12 13 14 15 11 C 0.000000 12 H 3.407125 0.000000 13 H 2.160236 2.480707 0.000000 14 H 1.089239 4.304724 2.486966 0.000000 15 S 4.908585 4.918647 6.125041 5.844426 0.000000 16 O 4.701472 4.998526 5.877522 5.521045 1.458118 17 O 5.074721 3.969251 5.758841 6.133213 1.674223 18 H 4.816411 3.283920 5.211853 5.886518 3.307087 19 H 4.041786 5.547505 5.901779 4.729442 2.444942 16 17 18 19 16 O 0.000000 17 O 2.616423 0.000000 18 H 4.323056 2.032054 0.000000 19 H 2.956010 3.638489 4.231002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9394085 0.8020256 0.6694075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9557138036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000459 -0.000194 -0.000364 Rot= 1.000000 0.000240 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768783358862E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044637 -0.000197764 -0.000169050 2 6 0.000060173 -0.000105066 -0.000128747 3 6 -0.000025624 -0.000107719 -0.000205121 4 6 -0.000071581 -0.000033014 -0.000352703 5 1 0.000014286 0.000012342 0.000016322 6 1 0.000010106 -0.000039861 -0.000016894 7 6 0.000146656 0.000053011 0.000113289 8 6 0.000060267 -0.000104658 -0.000110171 9 1 -0.000048277 -0.000116753 0.000013640 10 6 0.000120936 0.000057056 0.000146974 11 6 0.000207676 0.000096806 0.000279251 12 1 0.000001884 -0.000016889 -0.000015613 13 1 0.000007764 0.000010339 0.000023035 14 1 0.000006833 0.000033586 0.000043489 15 16 -0.000236232 -0.000014418 0.000160413 16 8 -0.000328576 0.000410413 -0.000140795 17 8 0.000002073 0.000093494 0.000541498 18 1 0.000020732 -0.000023665 -0.000163704 19 1 0.000006266 -0.000007240 -0.000035111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541498 RMS 0.000148194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.087263515 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 10.62430 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795472 -0.765110 1.232094 2 6 0 0.530752 -0.445551 0.645341 3 6 0 0.731294 0.820527 0.060552 4 6 0 -0.358720 1.850427 0.079774 5 1 0 1.406258 -2.380937 1.055140 6 1 0 -0.977681 -0.200305 2.164317 7 6 0 1.562430 -1.396675 0.617816 8 6 0 1.961477 1.120496 -0.540741 9 1 0 -0.249622 2.600162 -0.731326 10 6 0 2.986097 0.172314 -0.558154 11 6 0 2.784662 -1.086463 0.019510 12 1 0 2.118609 2.094261 -1.003233 13 1 0 3.938564 0.409177 -1.028576 14 1 0 3.581621 -1.828572 -0.003368 15 16 0 -2.069639 -0.290263 -0.006688 16 8 0 -1.769904 -1.034468 -1.224309 17 8 0 -1.683866 1.334431 -0.118902 18 1 0 -0.397246 2.372353 1.059122 19 1 0 -0.903986 -1.832930 1.488493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485014 0.000000 3 C 2.493546 1.408953 0.000000 4 C 2.891302 2.526370 1.499732 0.000000 5 H 2.736755 2.163369 3.419672 4.687316 0.000000 6 H 1.105099 2.154718 2.896295 2.988969 3.415933 7 C 2.517123 1.403478 2.432552 3.811033 1.088308 8 C 3.781430 2.430281 1.401743 2.510209 3.887819 9 H 3.934212 3.432283 2.180910 1.109904 5.544795 10 C 4.287658 2.803368 2.426337 3.796158 3.408474 11 C 3.793545 2.425395 2.802608 4.302303 2.155967 12 H 4.654520 3.419025 2.163025 2.714685 4.977122 13 H 5.375935 3.891753 3.412036 4.666079 4.305716 14 H 4.670788 3.411945 3.891808 5.391496 2.481481 15 S 1.839446 2.685385 3.013902 2.741765 4.192882 16 O 2.656311 3.022487 3.368659 3.466221 4.134836 17 O 2.650001 2.942267 2.475743 1.435875 4.973048 18 H 3.167361 2.995494 2.163079 1.110411 5.083937 19 H 1.103520 2.166610 3.428410 3.981071 2.413573 6 7 8 9 10 6 H 0.000000 7 C 3.205484 0.000000 8 C 4.207197 2.799578 0.000000 9 H 4.093585 4.591124 2.667338 0.000000 10 C 4.823093 2.423109 1.396137 4.048989 0.000000 11 C 4.420487 1.395727 2.421194 4.833409 1.399567 12 H 4.988529 3.888929 1.089408 2.436881 2.155114 13 H 5.893684 3.408478 2.157043 4.735998 1.088392 14 H 5.304465 2.156279 3.407439 5.901020 2.160088 15 S 2.431815 3.847866 4.304108 3.491722 5.106717 16 O 3.578579 3.824796 4.362835 3.970494 4.951729 17 O 2.840282 4.305825 3.675900 2.008530 4.832392 18 H 2.859534 4.270907 3.112921 1.810909 4.347731 19 H 1.768512 2.651717 4.588179 5.000809 4.831409 11 12 13 14 15 11 C 0.000000 12 H 3.406851 0.000000 13 H 2.160304 2.480401 0.000000 14 H 1.089216 4.304504 2.487164 0.000000 15 S 4.919234 4.921431 6.134491 5.856889 0.000000 16 O 4.721638 4.995833 5.891437 5.546180 1.458178 17 O 5.084057 3.977210 5.770210 6.143557 1.673632 18 H 4.813392 3.264991 5.197287 5.882860 3.319997 19 H 4.039957 5.546856 5.900252 4.727191 2.444203 16 17 18 19 16 O 0.000000 17 O 2.615532 0.000000 18 H 4.324890 2.029881 0.000000 19 H 2.957473 3.636496 4.257412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9450487 0.7993483 0.6675105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8661304749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000441 -0.000199 -0.000399 Rot= 1.000000 0.000248 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769560487985E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036473 -0.000169009 -0.000142937 2 6 0.000050938 -0.000089657 -0.000106827 3 6 -0.000024008 -0.000083587 -0.000168355 4 6 -0.000084642 -0.000020823 -0.000314016 5 1 0.000011106 0.000010846 0.000012984 6 1 0.000008688 -0.000035839 -0.000016742 7 6 0.000117691 0.000047303 0.000091298 8 6 0.000054661 -0.000088003 -0.000084304 9 1 -0.000050255 -0.000122010 0.000031528 10 6 0.000097235 0.000052043 0.000126593 11 6 0.000166999 0.000081067 0.000231182 12 1 0.000002271 -0.000014224 -0.000011928 13 1 0.000005314 0.000009118 0.000020035 14 1 0.000003236 0.000029253 0.000035653 15 16 -0.000192492 -0.000016987 0.000131952 16 8 -0.000271969 0.000354499 -0.000108354 17 8 0.000050593 0.000093882 0.000473313 18 1 0.000012972 -0.000034331 -0.000170045 19 1 0.000005190 -0.000003539 -0.000031029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473313 RMS 0.000127671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.111000200 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 10.89013 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793913 -0.772590 1.225906 2 6 0 0.531958 -0.448461 0.640715 3 6 0 0.730731 0.816269 0.052918 4 6 0 -0.357982 1.847905 0.065395 5 1 0 1.413232 -2.378657 1.062541 6 1 0 -0.974204 -0.214302 2.162637 7 6 0 1.567804 -1.395575 0.621954 8 6 0 1.962882 1.117904 -0.544192 9 1 0 -0.255652 2.581876 -0.761063 10 6 0 2.991382 0.174000 -0.552718 11 6 0 2.792112 -1.083110 0.029357 12 1 0 2.118658 2.090420 -1.009831 13 1 0 3.945276 0.412853 -1.019225 14 1 0 3.592302 -1.821901 0.014333 15 16 0 -2.072994 -0.290222 -0.003896 16 8 0 -1.778357 -1.023726 -1.229320 17 8 0 -1.688016 1.334891 -0.104268 18 1 0 -0.383039 2.388357 1.035308 19 1 0 -0.900988 -1.842313 1.475296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485072 0.000000 3 C 2.494977 1.408744 0.000000 4 C 2.898934 2.529088 1.499908 0.000000 5 H 2.734525 2.163385 3.419459 4.689918 0.000000 6 H 1.105285 2.153973 2.901688 3.005138 3.405069 7 C 2.516064 1.403693 2.432437 3.812949 1.088329 8 C 3.782476 2.430030 1.402041 2.508168 3.887112 9 H 3.935761 3.430490 2.180111 1.110053 5.542346 10 C 4.288122 2.803660 2.426902 3.795031 3.408178 11 C 3.793116 2.425868 2.803122 4.302934 2.155742 12 H 4.656008 3.418748 2.163155 2.710843 4.976445 13 H 5.376411 3.892044 3.412556 4.664097 4.305523 14 H 4.669887 3.412389 3.892303 5.392108 2.481343 15 S 1.838788 2.688185 3.014701 2.741835 4.201502 16 O 2.657129 3.027460 3.365299 3.455433 4.156285 17 O 2.647689 2.943404 2.478711 1.435604 4.976908 18 H 3.193232 3.006736 2.162644 1.110606 5.094286 19 H 1.103617 2.166260 3.428371 3.987530 2.411150 6 7 8 9 10 6 H 0.000000 7 C 3.198581 0.000000 8 C 4.210483 2.798849 0.000000 9 H 4.108887 4.588883 2.666860 0.000000 10 C 4.821806 2.422807 1.396009 4.047778 0.000000 11 C 4.414845 1.395613 2.420959 4.831745 1.399588 12 H 4.994206 3.888229 1.089438 2.437368 2.154824 13 H 5.892271 3.408262 2.156998 4.734882 1.088390 14 H 5.296467 2.156281 3.407259 5.899258 2.160156 15 S 2.430426 3.856022 4.308483 3.482095 5.115136 16 O 3.578715 3.842171 4.364956 3.941860 4.964146 17 O 2.836968 4.310824 3.683703 2.009482 4.842059 18 H 2.897272 4.277241 3.100357 1.811249 4.337271 19 H 1.768677 2.650038 4.587261 4.999121 4.830001 11 12 13 14 15 11 C 0.000000 12 H 3.406574 0.000000 13 H 2.160374 2.480092 0.000000 14 H 1.089193 4.304276 2.487360 0.000000 15 S 4.929405 4.924359 6.143678 5.868726 0.000000 16 O 4.740989 4.993276 5.904902 5.570254 1.458253 17 O 5.092753 3.985176 5.781114 6.153142 1.673104 18 H 4.810884 3.244972 5.182473 5.879795 3.333269 19 H 4.038084 5.546216 5.898702 4.724879 2.443480 16 17 18 19 16 O 0.000000 17 O 2.614761 0.000000 18 H 4.326403 2.027656 0.000000 19 H 2.958853 3.634427 4.284908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9506228 0.7968091 0.6656917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7822964011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000420 -0.000205 -0.000436 Rot= 1.000000 0.000256 0.000065 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770223559906E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029603 -0.000143566 -0.000119953 2 6 0.000042477 -0.000076129 -0.000088231 3 6 -0.000023386 -0.000061585 -0.000137632 4 6 -0.000097515 -0.000009157 -0.000279027 5 1 0.000008501 0.000009379 0.000010209 6 1 0.000007489 -0.000032080 -0.000016499 7 6 0.000093478 0.000041763 0.000072705 8 6 0.000048627 -0.000073585 -0.000063021 9 1 -0.000052465 -0.000128590 0.000050773 10 6 0.000077430 0.000047244 0.000108699 11 6 0.000132943 0.000067007 0.000190420 12 1 0.000002457 -0.000011831 -0.000008927 13 1 0.000003256 0.000007995 0.000017454 14 1 0.000000625 0.000025150 0.000029048 15 16 -0.000155563 -0.000019108 0.000107668 16 8 -0.000221977 0.000307052 -0.000081508 17 8 0.000094354 0.000096809 0.000413242 18 1 0.000005420 -0.000046334 -0.000178107 19 1 0.000004246 -0.000000433 -0.000027311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413242 RMS 0.000111104 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 = 0.000000091 at pt 112 Maximum DWI gradient std dev = 0.141663140 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.15595 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792433 -0.780042 1.219822 2 6 0 0.533068 -0.451274 0.636218 3 6 0 0.730172 0.812133 0.045532 4 6 0 -0.357446 1.845264 0.050323 5 1 0 1.419746 -2.376472 1.069491 6 1 0 -0.970863 -0.228349 2.161024 7 6 0 1.572865 -1.394506 0.625866 8 6 0 1.964352 1.115488 -0.547216 9 1 0 -0.262367 2.562139 -0.792058 10 6 0 2.996496 0.175732 -0.547224 11 6 0 2.799151 -1.079862 0.038824 12 1 0 2.118939 2.086863 -1.015695 13 1 0 3.951800 0.416567 -1.009805 14 1 0 3.602321 -1.815489 0.031210 15 16 0 -2.076222 -0.290233 -0.001095 16 8 0 -1.786364 -1.012915 -1.234174 17 8 0 -1.691824 1.335260 -0.089336 18 1 0 -0.369060 2.405246 1.009570 19 1 0 -0.898041 -1.851630 1.462150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485138 0.000000 3 C 2.496459 1.408530 0.000000 4 C 2.906746 2.531872 1.500099 0.000000 5 H 2.732202 2.163403 3.419241 4.692566 0.000000 6 H 1.105469 2.153262 2.907135 3.021790 3.394243 7 C 2.514953 1.403913 2.432319 3.814900 1.088350 8 C 3.783560 2.429781 1.402346 2.506067 3.886403 9 H 3.936852 3.428315 2.179269 1.110205 5.539382 10 C 4.288582 2.803952 2.427465 3.793853 3.407881 11 C 3.792641 2.426342 2.803634 4.303556 2.155512 12 H 4.657549 3.418470 2.163287 2.706889 4.975764 13 H 5.376882 3.892335 3.413077 4.662043 4.305327 14 H 4.668920 3.412834 3.892794 5.392702 2.481202 15 S 1.838115 2.690816 3.015499 2.741748 4.209553 16 O 2.657861 3.032089 3.361756 3.443970 4.176756 17 O 2.645241 2.944193 2.481515 1.435330 4.980130 18 H 3.220172 3.018763 2.162334 1.110796 5.105708 19 H 1.103711 2.165925 3.428340 3.994061 2.408688 6 7 8 9 10 6 H 0.000000 7 C 3.191737 0.000000 8 C 4.213782 2.798116 0.000000 9 H 4.124256 4.586243 2.666651 0.000000 10 C 4.820563 2.422501 1.395873 4.046612 0.000000 11 C 4.409288 1.395492 2.420721 4.829847 1.399611 12 H 4.999863 3.887525 1.089467 2.438549 2.154528 13 H 5.890899 3.408040 2.156949 4.733931 1.088388 14 H 5.288586 2.156278 3.407073 5.897221 2.160225 15 S 2.429075 3.863720 4.312834 3.471558 5.123265 16 O 3.578820 3.858728 4.366908 3.911400 4.975995 17 O 2.833510 4.315244 3.691284 2.010571 4.851237 18 H 2.936638 4.284439 3.087373 1.811590 4.326812 19 H 1.768832 2.648341 4.586353 4.996688 4.828581 11 12 13 14 15 11 C 0.000000 12 H 3.406294 0.000000 13 H 2.160444 2.479779 0.000000 14 H 1.089168 4.304043 2.487553 0.000000 15 S 4.939065 4.927410 6.152569 5.879906 0.000000 16 O 4.759406 4.990766 5.917794 5.593142 1.458345 17 O 5.100793 3.993114 5.791524 6.161957 1.672655 18 H 4.808938 3.223849 5.167451 5.877386 3.346857 19 H 4.036176 5.545593 5.897138 4.722516 2.442776 16 17 18 19 16 O 0.000000 17 O 2.614100 0.000000 18 H 4.327466 2.025381 0.000000 19 H 2.960189 3.632281 4.313426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9561240 0.7944193 0.6639629 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7050868691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000397 -0.000211 -0.000473 Rot= 1.000000 0.000266 0.000064 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770790867248E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.82D-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 0.000024043 -0.000122137 -0.000100603 2 6 0.000035055 -0.000064584 -0.000072934 3 6 -0.000023690 -0.000042067 -0.000112741 4 6 -0.000109530 0.000001596 -0.000247956 5 1 0.000006480 0.000008053 0.000008023 6 1 0.000006518 -0.000028742 -0.000016218 7 6 0.000074284 0.000036715 0.000057888 8 6 0.000042566 -0.000061544 -0.000046345 9 1 -0.000054663 -0.000135909 0.000070955 10 6 0.000061393 0.000042948 0.000093290 11 6 0.000105520 0.000055122 0.000157233 12 1 0.000002452 -0.000009777 -0.000006601 13 1 0.000001601 0.000006988 0.000015255 14 1 -0.000001088 0.000021452 0.000023691 15 16 -0.000125623 -0.000020379 0.000087581 16 8 -0.000180213 0.000268030 -0.000060199 17 8 0.000133337 0.000101639 0.000360974 18 1 -0.000001889 -0.000059449 -0.000187240 19 1 0.000003445 0.000002045 -0.000024053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360974 RMS 0.000098648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178990416 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.42177 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791037 -0.787444 1.213865 2 6 0 0.534081 -0.453989 0.631862 3 6 0 0.729612 0.808122 0.038405 4 6 0 -0.357142 1.842465 0.034597 5 1 0 1.425815 -2.374389 1.076008 6 1 0 -0.967661 -0.242397 2.159483 7 6 0 1.577616 -1.393472 0.629563 8 6 0 1.965864 1.113252 -0.549828 9 1 0 -0.269804 2.540897 -0.824158 10 6 0 3.001419 0.177503 -0.541694 11 6 0 2.805779 -1.076726 0.047901 12 1 0 2.119412 2.083593 -1.020848 13 1 0 3.958110 0.420307 -1.000358 14 1 0 3.611690 -1.809352 0.047250 15 16 0 -2.079320 -0.290293 0.001713 16 8 0 -1.793885 -1.002016 -1.238878 17 8 0 -1.695266 1.335547 -0.074143 18 1 0 -0.355396 2.422893 0.981896 19 1 0 -0.895158 -1.860849 1.449105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485212 0.000000 3 C 2.497981 1.408313 0.000000 4 C 2.914680 2.534700 1.500306 0.000000 5 H 2.729805 2.163422 3.419019 4.695246 0.000000 6 H 1.105652 2.152585 2.912609 3.038835 3.383495 7 C 2.513801 1.404137 2.432199 3.816879 1.088373 8 C 3.784674 2.429535 1.402655 2.503930 3.885696 9 H 3.937394 3.425721 2.178384 1.110358 5.535864 10 C 4.289036 2.804242 2.428024 3.792644 3.407586 11 C 3.792128 2.426814 2.804141 4.304175 2.155280 12 H 4.659132 3.418194 2.163421 2.702856 4.975087 13 H 5.377346 3.892623 3.413595 4.659943 4.305130 14 H 4.667900 3.413277 3.893278 5.393288 2.481060 15 S 1.837428 2.693278 3.016282 2.741466 4.217053 16 O 2.658513 3.036351 3.357989 3.431770 4.196258 17 O 2.642666 2.944634 2.484125 1.435049 4.982733 18 H 3.248054 3.031525 2.162153 1.110979 5.118153 19 H 1.103801 2.165610 3.428317 4.000604 2.406209 6 7 8 9 10 6 H 0.000000 7 C 3.184974 0.000000 8 C 4.217074 2.797385 0.000000 9 H 4.139546 4.583178 2.666766 0.000000 10 C 4.819363 2.422193 1.395731 4.045531 0.000000 11 C 4.403831 1.395364 2.420483 4.827721 1.399638 12 H 5.005472 3.886822 1.089495 2.440526 2.154230 13 H 5.889566 3.407813 2.156895 4.733202 1.088386 14 H 5.280845 2.156270 3.406884 5.894914 2.160296 15 S 2.427766 3.870966 4.317134 3.460064 5.131085 16 O 3.578900 3.874446 4.368622 3.879052 4.987211 17 O 2.829912 4.319086 3.698589 2.011798 4.859889 18 H 2.977474 4.292472 3.074018 1.811928 4.316400 19 H 1.768977 2.646640 4.585461 4.993412 4.827160 11 12 13 14 15 11 C 0.000000 12 H 3.406016 0.000000 13 H 2.160515 2.479466 0.000000 14 H 1.089144 4.303806 2.487744 0.000000 15 S 4.948212 4.930549 6.161141 5.890433 0.000000 16 O 4.776850 4.988228 5.930038 5.614816 1.458455 17 O 5.108166 4.000949 5.801396 6.170000 1.672306 18 H 4.807568 3.201684 5.152283 5.875647 3.360662 19 H 4.034248 5.544991 5.895571 4.720119 2.442095 16 17 18 19 16 O 0.000000 17 O 2.613529 0.000000 18 H 4.327943 2.023065 0.000000 19 H 2.961513 3.630070 4.342819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9615495 0.7921814 0.6623313 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6350063701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000372 -0.000219 -0.000509 Rot= 1.000000 0.000275 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771280755141E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019723 -0.000105038 -0.000085195 2 6 0.000028891 -0.000055266 -0.000060812 3 6 -0.000024553 -0.000025253 -0.000093535 4 6 -0.000120031 0.000011070 -0.000221421 5 1 0.000004999 0.000006931 0.000006393 6 1 0.000005760 -0.000025948 -0.000015953 7 6 0.000059722 0.000032447 0.000046753 8 6 0.000036766 -0.000051769 -0.000033787 9 1 -0.000056562 -0.000143128 0.000091221 10 6 0.000049033 0.000039196 0.000080603 11 6 0.000084552 0.000045785 0.000131342 12 1 0.000002309 -0.000008097 -0.000004867 13 1 0.000000362 0.000006132 0.000013433 14 1 -0.000002070 0.000018307 0.000019535 15 16 -0.000102433 -0.000020846 0.000071645 16 8 -0.000147567 0.000237259 -0.000043773 17 8 0.000167156 0.000107446 0.000316288 18 1 -0.000008860 -0.000073160 -0.000196477 19 1 0.000002803 0.000003931 -0.000021391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316288 RMS 0.000090119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.220877129 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.68759 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789721 -0.794792 1.208031 2 6 0 0.535007 -0.456616 0.627653 3 6 0 0.729051 0.804230 0.031539 4 6 0 -0.357088 1.839466 0.018297 5 1 0 1.431492 -2.372402 1.082139 6 1 0 -0.964587 -0.256433 2.158009 7 6 0 1.582086 -1.392471 0.633070 8 6 0 1.967394 1.111192 -0.552057 9 1 0 -0.277967 2.518157 -0.857116 10 6 0 3.006148 0.179312 -0.536149 11 6 0 2.812025 -1.073693 0.056609 12 1 0 2.120032 2.080606 -1.025342 13 1 0 3.964194 0.424072 -0.990927 14 1 0 3.620462 -1.803471 0.062496 15 16 0 -2.082297 -0.290391 0.004530 16 8 0 -1.800955 -0.991020 -1.243439 17 8 0 -1.698308 1.335763 -0.058762 18 1 0 -0.342140 2.441088 0.952363 19 1 0 -0.892345 -1.869964 1.436163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485297 0.000000 3 C 2.499534 1.408097 0.000000 4 C 2.922661 2.537546 1.500529 0.000000 5 H 2.727360 2.163442 3.418797 4.697937 0.000000 6 H 1.105833 2.151940 2.918097 3.056176 3.372836 7 C 2.512622 1.404360 2.432078 3.818868 1.088396 8 C 3.785811 2.429294 1.402962 2.501780 3.884999 9 H 3.937303 3.422681 2.177462 1.110509 5.531775 10 C 4.289483 2.804528 2.428572 3.791422 3.407293 11 C 3.791587 2.427279 2.804640 4.304793 2.155047 12 H 4.660743 3.417922 2.163553 2.698787 4.974419 13 H 5.377802 3.892908 3.414104 4.657827 4.304933 14 H 4.666840 3.413715 3.893753 5.393871 2.480916 15 S 1.836732 2.695588 3.017052 2.740953 4.224065 16 O 2.659098 3.040278 3.354015 3.418827 4.214883 17 O 2.639992 2.944738 2.486515 1.434756 4.984756 18 H 3.276677 3.044916 2.162100 1.111150 5.131501 19 H 1.103889 2.165312 3.428295 4.007083 2.403747 6 7 8 9 10 6 H 0.000000 7 C 3.178296 0.000000 8 C 4.220352 2.796662 0.000000 9 H 4.154609 4.579680 2.667257 0.000000 10 C 4.818205 2.421886 1.395587 4.044581 0.000000 11 C 4.398476 1.395234 2.420248 4.825385 1.399668 12 H 5.011023 3.886127 1.089523 2.443389 2.153933 13 H 5.888274 3.407585 2.156838 4.732761 1.088385 14 H 5.273251 2.156259 3.406694 5.892360 2.160367 15 S 2.426499 3.877801 4.321368 3.447605 5.138602 16 O 3.578963 3.889397 4.370098 3.844875 4.997817 17 O 2.826218 4.322369 3.705556 2.013155 4.867976 18 H 3.019544 4.301252 3.060368 1.812256 4.306081 19 H 1.769114 2.644951 4.584585 4.989208 4.825744 11 12 13 14 15 11 C 0.000000 12 H 3.405742 0.000000 13 H 2.160585 2.479157 0.000000 14 H 1.089119 4.303572 2.487930 0.000000 15 S 4.956880 4.933744 6.169395 5.900358 0.000000 16 O 4.793385 4.985638 5.941648 5.635361 1.458582 17 O 5.114870 4.008589 5.810683 6.177281 1.672073 18 H 4.806748 3.178609 5.137046 5.874552 3.374539 19 H 4.032316 5.544405 5.894009 4.717713 2.441435 16 17 18 19 16 O 0.000000 17 O 2.613028 0.000000 18 H 4.327708 2.020720 0.000000 19 H 2.962832 3.627818 4.372867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9669051 0.7900876 0.6607959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5720293266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000346 -0.000229 -0.000542 Rot= 1.000000 0.000284 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771710937458E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016524 -0.000092280 -0.000073703 2 6 0.000024020 -0.000048127 -0.000051729 3 6 -0.000025681 -0.000011352 -0.000079594 4 6 -0.000128455 0.000018874 -0.000200121 5 1 0.000003977 0.000006037 0.000005228 6 1 0.000005211 -0.000023781 -0.000015794 7 6 0.000049289 0.000029039 0.000038780 8 6 0.000031711 -0.000044071 -0.000024605 9 1 -0.000057903 -0.000149395 0.000110500 10 6 0.000040093 0.000036251 0.000070837 11 6 0.000069349 0.000038945 0.000112162 12 1 0.000002098 -0.000006777 -0.000003613 13 1 -0.000000485 0.000005458 0.000012011 14 1 -0.000002512 0.000015785 0.000016464 15 16 -0.000085469 -0.000020627 0.000059861 16 8 -0.000124023 0.000214205 -0.000031466 17 8 0.000195281 0.000113233 0.000278969 18 1 -0.000015349 -0.000086752 -0.000204807 19 1 0.000002325 0.000005334 -0.000019379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278969 RMS 0.000084918 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 = 0.000000147 at pt 25 Maximum DWI gradient std dev = 0.263367552 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.95342 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788475 -0.802095 1.202296 2 6 0 0.535866 -0.459172 0.623578 3 6 0 0.728497 0.800446 0.024923 4 6 0 -0.357287 1.836221 0.001521 5 1 0 1.436847 -2.370502 1.087931 6 1 0 -0.961621 -0.270484 2.156589 7 6 0 1.586320 -1.391499 0.636414 8 6 0 1.968932 1.109307 -0.553936 9 1 0 -0.286827 2.493984 -0.890632 10 6 0 3.010699 0.181172 -0.530598 11 6 0 2.817943 -1.070737 0.064989 12 1 0 2.120758 2.077891 -1.029238 13 1 0 3.970061 0.427879 -0.981526 14 1 0 3.628724 -1.797796 0.077036 15 16 0 -2.085173 -0.290509 0.007362 16 8 0 -1.807677 -0.979934 -1.247854 17 8 0 -1.700912 1.335918 -0.043294 18 1 0 -0.329378 2.459577 0.921115 19 1 0 -0.889604 -1.878989 1.423275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485392 0.000000 3 C 2.501110 1.407882 0.000000 4 C 2.930613 2.540375 1.500768 0.000000 5 H 2.724893 2.163464 3.418576 4.700609 0.000000 6 H 1.106013 2.151323 2.923592 3.073718 3.362254 7 C 2.511428 1.404583 2.431955 3.820847 1.088420 8 C 3.786965 2.429063 1.403265 2.499646 3.884317 9 H 3.936513 3.419179 2.176510 1.110655 5.527115 10 C 4.289925 2.804811 2.429105 3.790207 3.407005 11 C 3.791027 2.427737 2.805123 4.305405 2.154814 12 H 4.662371 3.417656 2.163680 2.694732 4.973765 13 H 5.378251 3.893189 3.414599 4.655723 4.304737 14 H 4.665756 3.414146 3.894213 5.394447 2.480770 15 S 1.836032 2.697779 3.017819 2.740183 4.230678 16 O 2.659630 3.043952 3.349910 3.405187 4.232790 17 O 2.637259 2.944527 2.488657 1.434448 4.986257 18 H 3.305803 3.058802 2.162168 1.111307 5.145585 19 H 1.103975 2.165032 3.428267 4.013419 2.401337 6 7 8 9 10 6 H 0.000000 7 C 3.171688 0.000000 8 C 4.223613 2.795954 0.000000 9 H 4.169315 4.575754 2.668172 0.000000 10 C 4.817083 2.421583 1.395442 4.043810 0.000000 11 C 4.393210 1.395102 2.420017 4.822867 1.399698 12 H 5.016515 3.885445 1.089549 2.447205 2.153643 13 H 5.887017 3.407358 2.156779 4.732669 1.088383 14 H 5.265784 2.156245 3.406506 5.889592 2.160437 15 S 2.425273 3.884295 4.325542 3.434217 5.145853 16 O 3.579017 3.903725 4.371410 3.809029 5.007931 17 O 2.822510 4.325124 3.712124 2.014630 4.875467 18 H 3.062574 4.310654 3.046511 1.812573 4.295895 19 H 1.769244 2.643293 4.583722 4.984015 4.824339 11 12 13 14 15 11 C 0.000000 12 H 3.405474 0.000000 13 H 2.160653 2.478858 0.000000 14 H 1.089094 4.303342 2.488111 0.000000 15 S 4.965141 4.936975 6.177366 5.909771 0.000000 16 O 4.809174 4.983040 5.952741 5.654970 1.458725 17 O 5.120914 4.015940 5.819343 6.183822 1.671971 18 H 4.806422 3.154794 5.121818 5.874033 3.388323 19 H 4.030399 5.543826 5.892458 4.715319 2.440792 16 17 18 19 16 O 0.000000 17 O 2.612572 0.000000 18 H 4.326665 2.018365 0.000000 19 H 2.964134 3.625559 4.403314 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9722071 0.7881199 0.6593467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5155756646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000321 -0.000240 -0.000570 Rot= 1.000000 0.000290 0.000062 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772097845457E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014274 -0.000083575 -0.000065827 2 6 0.000020363 -0.000043002 -0.000045414 3 6 -0.000026785 -0.000000380 -0.000070330 4 6 -0.000134537 0.000024700 -0.000184577 5 1 0.000003321 0.000005348 0.000004427 6 1 0.000004861 -0.000022275 -0.000015824 7 6 0.000042318 0.000026461 0.000033280 8 6 0.000027713 -0.000038152 -0.000017933 9 1 -0.000058531 -0.000154085 0.000127824 10 6 0.000034178 0.000034302 0.000064041 11 6 0.000058972 0.000034326 0.000098826 12 1 0.000001878 -0.000005763 -0.000002718 13 1 -0.000001008 0.000004980 0.000011007 14 1 -0.000002599 0.000013874 0.000014320 15 16 -0.000073925 -0.000019881 0.000052140 16 8 -0.000108764 0.000198086 -0.000022500 17 8 0.000217485 0.000118178 0.000248732 18 1 -0.000021215 -0.000099527 -0.000211464 19 1 0.000001999 0.000006386 -0.000018011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248732 RMS 0.000082181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.301794269 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 12.21924 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001393 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625375 -0.611403 1.579832 2 6 0 0.531254 -0.326253 0.904063 3 6 0 0.805631 1.011697 0.374842 4 6 0 -0.071333 2.039801 0.556837 5 1 0 1.256884 -2.385596 0.957737 6 1 0 -1.205350 0.140237 2.102428 7 6 0 1.470291 -1.393624 0.560439 8 6 0 1.979569 1.183425 -0.479149 9 1 0 0.005813 2.972303 0.011519 10 6 0 2.820110 0.158942 -0.748040 11 6 0 2.556806 -1.162577 -0.211525 12 1 0 2.153284 2.181553 -0.882397 13 1 0 3.702762 0.287224 -1.370914 14 1 0 3.261308 -1.957044 -0.457977 15 16 0 -2.028388 -0.271004 -0.276304 16 8 0 -1.777166 -1.375277 -1.140060 17 8 0 -1.741246 1.136402 -0.436670 18 1 0 -0.847916 2.050663 1.313803 19 1 0 -0.860202 -1.617196 1.903895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369586 0.000000 3 C 2.476739 1.464742 0.000000 4 C 2.895231 2.466148 1.363520 0.000000 5 H 2.660388 2.184105 3.476349 4.637782 0.000000 6 H 1.083716 2.160899 2.790706 2.698738 3.708470 7 C 2.458220 1.462583 2.502357 3.763645 1.089677 8 C 3.774460 2.507991 1.461821 2.452111 3.914694 9 H 3.962443 3.457339 2.148415 1.082998 5.582794 10 C 4.228923 2.864214 2.458898 3.687923 3.439190 11 C 3.693106 2.459031 2.852702 4.213398 2.133717 12 H 4.645871 3.480159 2.182975 2.653377 5.004845 13 H 5.314810 3.950992 3.459176 4.586017 4.306844 14 H 4.590176 3.459454 3.941746 5.301991 2.491107 15 S 2.351501 2.819235 3.178204 3.140701 4.097239 16 O 3.050891 3.256945 3.829285 4.177569 3.824521 17 O 2.892450 3.016816 2.675946 2.142847 4.830903 18 H 2.684565 2.778439 2.166868 1.084526 4.923145 19 H 1.082488 2.145308 3.467576 3.976242 2.442889 6 7 8 9 10 6 H 0.000000 7 C 3.448118 0.000000 8 C 4.230424 2.825118 0.000000 9 H 3.722823 4.637599 2.708607 0.000000 10 C 4.932529 2.438153 1.352175 4.051197 0.000000 11 C 4.604946 1.352711 2.430752 4.863594 1.450376 12 H 4.935238 3.915373 1.090433 2.456827 2.133931 13 H 6.014589 3.396955 2.137245 4.773699 1.087890 14 H 5.559253 2.135967 3.392028 5.925971 2.180869 15 S 2.550466 3.768444 4.268516 3.839252 4.890329 16 O 3.624567 3.665789 4.593128 4.838037 4.862351 17 O 2.779666 4.208233 3.721355 2.573639 4.675291 18 H 2.097478 4.219568 3.458533 1.809481 4.613482 19 H 1.801975 2.699269 4.646146 5.039303 4.871562 11 12 13 14 15 11 C 0.000000 12 H 3.434546 0.000000 13 H 2.181587 2.495599 0.000000 14 H 1.090064 4.305327 2.462738 0.000000 15 S 4.671521 4.885567 5.861388 5.554873 0.000000 16 O 4.437425 5.307153 5.731214 5.117608 1.424292 17 O 4.879472 4.056892 5.588483 5.881786 1.445323 18 H 4.923786 3.721240 5.570108 6.007215 3.051572 19 H 4.044456 5.592406 5.930585 4.762434 2.816054 16 17 18 19 16 O 0.000000 17 O 2.608559 0.000000 18 H 4.315323 2.167502 0.000000 19 H 3.188261 3.719782 3.715043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487661 0.8074674 0.6868552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7046598083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= -0.012955 0.005892 0.008300 Rot= 0.999984 -0.005557 0.000726 -0.000337 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553173048826E-02 A.U. after 18 cycles NFock= 17 Conv=0.83D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.13D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000594045 0.000099392 0.001217169 2 6 0.000373508 0.000124338 0.000054480 3 6 0.000507514 -0.000047205 0.000184754 4 6 0.000815435 0.000860501 0.000958743 5 1 -0.000000453 -0.000007549 -0.000007221 6 1 0.000077664 -0.000055997 -0.000001586 7 6 -0.000070318 -0.000029998 0.000018904 8 6 0.000102805 0.000096221 0.000057549 9 1 0.000224935 0.000098874 0.000207201 10 6 0.000070334 -0.000158340 -0.000078331 11 6 0.000053939 -0.000006788 -0.000118245 12 1 0.000020117 -0.000000866 -0.000009994 13 1 -0.000005215 -0.000016727 -0.000018950 14 1 -0.000004175 -0.000004719 -0.000012428 15 16 -0.001145291 -0.000617872 -0.001529957 16 8 -0.000205582 -0.000368237 -0.000120673 17 8 -0.001650978 -0.000037043 -0.000830708 18 1 0.000152770 0.000059354 -0.000100285 19 1 0.000088946 0.000012662 0.000129579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650978 RMS 0.000468718 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 = 0.000005265 at pt 13 Maximum DWI gradient std dev = 0.103152035 at pt 19 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.26576 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614080 -0.610117 1.593715 2 6 0 0.532308 -0.325923 0.907217 3 6 0 0.808339 1.015225 0.377538 4 6 0 -0.055543 2.048268 0.568377 5 1 0 1.256670 -2.386390 0.956626 6 1 0 -1.204681 0.142802 2.101664 7 6 0 1.470954 -1.394387 0.559712 8 6 0 1.982677 1.183781 -0.479210 9 1 0 0.030906 2.986257 0.034336 10 6 0 2.820548 0.158658 -0.749220 11 6 0 2.556457 -1.163834 -0.212229 12 1 0 2.156672 2.181717 -0.882926 13 1 0 3.702446 0.284981 -1.373675 14 1 0 3.260627 -1.958135 -0.459949 15 16 0 -2.033546 -0.272280 -0.283583 16 8 0 -1.779111 -1.378696 -1.141282 17 8 0 -1.757404 1.132587 -0.443945 18 1 0 -0.847929 2.052282 1.308177 19 1 0 -0.850384 -1.614915 1.919068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366108 0.000000 3 C 2.478729 1.468139 0.000000 4 C 2.903496 2.469244 1.360106 0.000000 5 H 2.657204 2.184643 3.479559 4.640995 0.000000 6 H 1.083379 2.159523 2.790337 2.702274 3.710280 7 C 2.455933 1.464046 2.505689 3.765919 1.089738 8 C 3.776007 2.510966 1.463385 2.449309 3.915971 9 H 3.972604 3.461772 2.146429 1.082819 5.587348 10 C 4.228123 2.866120 2.460137 3.684913 3.439898 11 C 3.690574 2.460168 2.855177 4.213014 2.133146 12 H 4.648135 3.483021 2.183456 2.649148 5.006153 13 H 5.314038 3.952903 3.460616 4.582928 4.306779 14 H 4.587815 3.460778 3.944106 5.301481 2.491171 15 S 2.377660 2.829221 3.189210 3.165955 4.102817 16 O 3.070540 3.263026 3.838302 4.199726 3.825262 17 O 2.914836 3.032437 2.696599 2.181650 4.840397 18 H 2.687860 2.778793 2.164440 1.084065 4.924910 19 H 1.082272 2.144103 3.470635 3.984350 2.441545 6 7 8 9 10 6 H 0.000000 7 C 3.449578 0.000000 8 C 4.231287 2.826335 0.000000 9 H 3.726360 4.641099 2.705930 0.000000 10 C 4.932571 2.438577 1.351225 4.048627 0.000000 11 C 4.605166 1.351800 2.431419 4.864407 1.451582 12 H 4.935955 3.916623 1.090477 2.451027 2.133395 13 H 6.014823 3.396736 2.136707 4.770702 1.087955 14 H 5.560106 2.135521 3.391926 5.926418 2.181321 15 S 2.559046 3.775155 4.276497 3.870543 4.895381 16 O 3.627895 3.668317 4.599530 4.869400 4.865597 17 O 2.786629 4.220808 3.740597 2.619714 4.690349 18 H 2.098335 4.221013 3.458522 1.807576 4.612637 19 H 1.802342 2.699091 4.648727 5.049720 4.872480 11 12 13 14 15 11 C 0.000000 12 H 3.435459 0.000000 13 H 2.182043 2.495568 0.000000 14 H 1.090017 4.305346 2.462045 0.000000 15 S 4.676333 4.892775 5.865190 5.558911 0.000000 16 O 4.439195 5.313538 5.733175 5.118489 1.422863 17 O 4.892508 4.075951 5.602928 5.893510 1.440701 18 H 4.923909 3.720930 5.569704 6.007492 3.056629 19 H 4.043818 5.595353 5.931275 4.762135 2.837996 16 17 18 19 16 O 0.000000 17 O 2.606394 0.000000 18 H 4.317240 2.177824 0.000000 19 H 3.206879 3.735677 3.717732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396240 0.8038305 0.6845248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3107057688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000395 0.000185 0.000270 Rot= 1.000000 -0.000030 -0.000032 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) = -0.584700607828E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.49D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.62D-07 Max=5.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.17D-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 0.001192082 0.000184922 0.001774664 2 6 0.000344617 0.000139489 0.000272046 3 6 0.000531437 0.000217084 0.000314794 4 6 0.001664194 0.001152399 0.001442572 5 1 -0.000003517 -0.000008963 -0.000014198 6 1 0.000062194 -0.000021903 0.000003946 7 6 0.000001511 -0.000061904 -0.000033690 8 6 0.000308299 0.000087372 0.000050069 9 1 0.000287022 0.000114418 0.000297195 10 6 0.000083753 -0.000130267 -0.000138119 11 6 0.000009311 -0.000095962 -0.000141967 12 1 0.000036177 0.000000387 -0.000007429 13 1 -0.000005686 -0.000024855 -0.000028665 14 1 -0.000008965 -0.000011014 -0.000022862 15 16 -0.001764856 -0.000639856 -0.002435519 16 8 -0.000328730 -0.000588611 -0.000201994 17 8 -0.002644792 -0.000396555 -0.001223154 18 1 0.000110947 0.000058823 -0.000098176 19 1 0.000125001 0.000024994 0.000190486 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644792 RMS 0.000731212 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 = 0.000001798 at pt 14 Maximum DWI gradient std dev = 0.040754838 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.53152 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602911 -0.608459 1.607532 2 6 0 0.533731 -0.325329 0.910361 3 6 0 0.811399 1.018567 0.380313 4 6 0 -0.040208 2.056415 0.579862 5 1 0 1.256274 -2.387062 0.955375 6 1 0 -1.203108 0.145484 2.101912 7 6 0 1.471594 -1.394990 0.559051 8 6 0 1.985945 1.184152 -0.479035 9 1 0 0.056172 2.999936 0.057771 10 6 0 2.821091 0.158222 -0.750425 11 6 0 2.556115 -1.165079 -0.213112 12 1 0 2.160343 2.181877 -0.883198 13 1 0 3.702121 0.282650 -1.376588 14 1 0 3.259659 -1.959424 -0.462274 15 16 0 -2.038876 -0.273718 -0.291016 16 8 0 -1.781123 -1.382374 -1.142590 17 8 0 -1.773628 1.129178 -0.451069 18 1 0 -0.846829 2.054533 1.303602 19 1 0 -0.839749 -1.612160 1.935224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363146 0.000000 3 C 2.480636 1.471091 0.000000 4 C 2.911064 2.472113 1.357270 0.000000 5 H 2.654300 2.185140 3.482373 4.643960 0.000000 6 H 1.083088 2.158257 2.790057 2.705667 3.711724 7 C 2.453878 1.465326 2.508598 3.768047 1.089790 8 C 3.777485 2.513540 1.464737 2.446917 3.917081 9 H 3.982043 3.465886 2.144814 1.082636 5.591573 10 C 4.227476 2.867760 2.461224 3.682368 3.440477 11 C 3.688362 2.461180 2.857359 4.212805 2.132649 12 H 4.650299 3.485514 2.183895 2.645508 5.007285 13 H 5.313412 3.954550 3.461871 4.580280 4.306691 14 H 4.585700 3.461946 3.946183 5.301144 2.491216 15 S 2.403857 2.839767 3.200742 3.191022 4.108251 16 O 3.090355 3.269633 3.847716 4.221717 3.825786 17 O 2.937311 3.048441 2.717682 2.219760 4.849983 18 H 2.691355 2.779268 2.162269 1.083716 4.926669 19 H 1.082077 2.143064 3.473437 3.991831 2.440059 6 7 8 9 10 6 H 0.000000 7 C 3.450727 0.000000 8 C 4.232042 2.827394 0.000000 9 H 3.729906 4.644360 2.703564 0.000000 10 C 4.932562 2.438921 1.350427 4.046394 0.000000 11 C 4.605288 1.351029 2.432015 4.865229 1.452599 12 H 4.936657 3.917708 1.090513 2.445850 2.132932 13 H 6.014986 3.396531 2.136251 4.768016 1.088015 14 H 5.560753 2.135150 3.391857 5.926890 2.181696 15 S 2.569113 3.781966 4.284848 3.902267 4.900705 16 O 3.632526 3.670955 4.606318 4.901138 4.869046 17 O 2.794791 4.233584 3.760079 2.665863 4.705722 18 H 2.099691 4.222399 3.458318 1.805905 4.611795 19 H 1.802533 2.698763 4.651081 5.059539 4.873265 11 12 13 14 15 11 C 0.000000 12 H 3.436244 0.000000 13 H 2.182414 2.495511 0.000000 14 H 1.089971 4.305351 2.461430 0.000000 15 S 4.681297 4.900415 5.869161 5.562859 0.000000 16 O 4.441034 5.320368 5.735244 5.119111 1.421525 17 O 4.905805 4.095246 5.617564 5.905384 1.436694 18 H 4.924059 3.720402 5.569195 6.007779 3.063418 19 H 4.043157 5.598104 5.931862 4.761694 2.861027 16 17 18 19 16 O 0.000000 17 O 2.605024 0.000000 18 H 4.320773 2.189545 0.000000 19 H 3.226751 3.752526 3.720703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304985 0.8001058 0.6821324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9108636587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000424 0.000194 0.000306 Rot= 1.000000 -0.000033 -0.000039 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627189388410E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.03D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001488655 0.000302141 0.002082087 2 6 0.000400339 0.000183460 0.000372044 3 6 0.000632107 0.000320470 0.000414924 4 6 0.002027712 0.001285718 0.001701898 5 1 -0.000005938 -0.000007819 -0.000017036 6 1 0.000070819 -0.000003690 0.000018559 7 6 0.000033138 -0.000056989 -0.000050472 8 6 0.000443692 0.000090628 0.000094520 9 1 0.000332665 0.000126445 0.000345940 10 6 0.000110238 -0.000149490 -0.000177356 11 6 -0.000008604 -0.000141059 -0.000188387 12 1 0.000049325 0.000001063 -0.000001926 13 1 -0.000006903 -0.000031079 -0.000037459 14 1 -0.000014737 -0.000016829 -0.000032558 15 16 -0.002187654 -0.000768610 -0.002999760 16 8 -0.000410283 -0.000770189 -0.000268280 17 8 -0.003217997 -0.000469262 -0.001403966 18 1 0.000110628 0.000065135 -0.000082182 19 1 0.000152796 0.000039956 0.000229411 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217997 RMS 0.000886225 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 = 0.000001230 at pt 14 Maximum DWI gradient std dev = 0.022701022 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 0.79732 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591889 -0.606225 1.621178 2 6 0 0.535601 -0.324426 0.913516 3 6 0 0.814949 1.021771 0.383286 4 6 0 -0.025409 2.064158 0.591214 5 1 0 1.255738 -2.387555 0.954095 6 1 0 -1.200468 0.148587 2.103190 7 6 0 1.472239 -1.395415 0.558462 8 6 0 1.989519 1.184556 -0.478490 9 1 0 0.081347 3.013076 0.081391 10 6 0 2.821771 0.157599 -0.751683 11 6 0 2.555763 -1.166356 -0.214249 12 1 0 2.164535 2.182081 -0.882956 13 1 0 3.701771 0.280177 -1.379752 14 1 0 3.258331 -1.960983 -0.465065 15 16 0 -2.044419 -0.275366 -0.298642 16 8 0 -1.783223 -1.386369 -1.144021 17 8 0 -1.790026 1.126198 -0.457897 18 1 0 -0.844504 2.057340 1.300300 19 1 0 -0.828526 -1.608716 1.952099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360674 0.000000 3 C 2.482326 1.473576 0.000000 4 C 2.917649 2.474661 1.354994 0.000000 5 H 2.651766 2.185577 3.484770 4.646587 0.000000 6 H 1.082795 2.157083 2.789701 2.708551 3.712868 7 C 2.452104 1.466414 2.511076 3.769969 1.089835 8 C 3.778779 2.515667 1.465868 2.444975 3.917999 9 H 3.990431 3.469539 2.143504 1.082480 5.595322 10 C 4.226935 2.869112 2.462170 3.680323 3.440923 11 C 3.686496 2.462062 2.859262 4.212771 2.132233 12 H 4.652226 3.487594 2.184277 2.642525 5.008217 13 H 5.312891 3.955913 3.462947 4.578118 4.306590 14 H 4.583882 3.462955 3.947991 5.300985 2.491257 15 S 2.430025 2.851007 3.213032 3.215839 4.113603 16 O 3.110342 3.276909 3.857759 4.243476 3.826193 17 O 2.959624 3.064902 2.739414 2.257050 4.859718 18 H 2.694690 2.779766 2.160348 1.083404 4.928282 19 H 1.081893 2.142172 3.475866 3.998376 2.438598 6 7 8 9 10 6 H 0.000000 7 C 3.451593 0.000000 8 C 4.232531 2.828267 0.000000 9 H 3.733098 4.647254 2.701495 0.000000 10 C 4.932423 2.439174 1.349785 4.044464 0.000000 11 C 4.605309 1.350397 2.432539 4.865983 1.453428 12 H 4.937146 3.918601 1.090541 2.441350 2.132538 13 H 6.014994 3.396335 2.135880 4.765621 1.088069 14 H 5.561215 2.134854 3.391826 5.927319 2.182000 15 S 2.580851 3.788933 4.293760 3.934102 4.906374 16 O 3.638692 3.673767 4.613694 4.932887 4.872754 17 O 2.804009 4.246632 3.780051 2.711675 4.721564 18 H 2.101114 4.223640 3.457966 1.804542 4.610989 19 H 1.802577 2.698378 4.653118 5.068371 4.873908 11 12 13 14 15 11 C 0.000000 12 H 3.436897 0.000000 13 H 2.182703 2.495424 0.000000 14 H 1.089928 4.305346 2.460912 0.000000 15 S 4.686433 4.908743 5.873340 5.566700 0.000000 16 O 4.442936 5.327925 5.737430 5.119417 1.420287 17 O 4.919456 4.115108 5.632530 5.917486 1.433339 18 H 4.924214 3.719742 5.568626 6.008052 3.072122 19 H 4.042543 5.600543 5.932347 4.761216 2.884797 16 17 18 19 16 O 0.000000 17 O 2.604574 0.000000 18 H 4.326087 2.202793 0.000000 19 H 3.247591 3.769923 3.723582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214361 0.7962716 0.6796568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5047877760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 -0.000045 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675255321670E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.39D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.67D-08 Max=9.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001620455 0.000413643 0.002181546 2 6 0.000451110 0.000226292 0.000433769 3 6 0.000711276 0.000375414 0.000482394 4 6 0.002162492 0.001291648 0.001793168 5 1 -0.000008186 -0.000005443 -0.000018111 6 1 0.000078369 0.000013517 0.000033270 7 6 0.000054038 -0.000038067 -0.000054773 8 6 0.000547080 0.000091845 0.000149268 9 1 0.000345177 0.000122701 0.000362288 10 6 0.000133948 -0.000166560 -0.000200177 11 6 -0.000026143 -0.000170699 -0.000232791 12 1 0.000060355 0.000002085 0.000006064 13 1 -0.000007375 -0.000034818 -0.000042851 14 1 -0.000020942 -0.000021743 -0.000041151 15 16 -0.002421130 -0.000857008 -0.003289532 16 8 -0.000458793 -0.000882792 -0.000314588 17 8 -0.003498781 -0.000481993 -0.001436304 18 1 0.000110164 0.000068573 -0.000058961 19 1 0.000166886 0.000053405 0.000247472 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498781 RMS 0.000958651 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 = 0.000000843 at pt 33 Maximum DWI gradient std dev = 0.015938159 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 1.06312 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581020 -0.603412 1.634577 2 6 0 0.537893 -0.323223 0.916732 3 6 0 0.818985 1.024886 0.386470 4 6 0 -0.011085 2.071488 0.602400 5 1 0 1.255072 -2.387866 0.952818 6 1 0 -1.196889 0.152192 2.105329 7 6 0 1.472891 -1.395671 0.557940 8 6 0 1.993441 1.185002 -0.477574 9 1 0 0.106060 3.025502 0.104811 10 6 0 2.822591 0.156814 -0.752990 11 6 0 2.555361 -1.167681 -0.215651 12 1 0 2.169321 2.182364 -0.882121 13 1 0 3.701438 0.277567 -1.383109 14 1 0 3.256603 -1.962820 -0.468366 15 16 0 -2.050154 -0.277203 -0.306423 16 8 0 -1.785416 -1.390613 -1.145580 17 8 0 -1.806621 1.123515 -0.464417 18 1 0 -0.841084 2.060539 1.298221 19 1 0 -0.816958 -1.604592 1.969382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358593 0.000000 3 C 2.483776 1.475665 0.000000 4 C 2.923236 2.476857 1.353150 0.000000 5 H 2.649586 2.185955 3.486804 4.648848 0.000000 6 H 1.082516 2.155980 2.789232 2.710835 3.713797 7 C 2.450586 1.467344 2.513183 3.771651 1.089874 8 C 3.779875 2.517429 1.466818 2.443424 3.918749 9 H 3.997660 3.472701 2.142442 1.082340 5.598562 10 C 4.226463 2.870236 2.462998 3.678692 3.441263 11 C 3.684919 2.462839 2.860927 4.212845 2.131882 12 H 4.653891 3.489326 2.184602 2.640126 5.008978 13 H 5.312438 3.957048 3.463875 4.576376 4.306482 14 H 4.582326 3.463836 3.949572 5.300940 2.491295 15 S 2.456064 2.862903 3.226064 3.240388 4.118872 16 O 3.130419 3.284846 3.868425 4.264953 3.826533 17 O 2.981636 3.081780 2.761801 2.293622 4.869530 18 H 2.697666 2.780185 2.158632 1.083137 4.929653 19 H 1.081721 2.141401 3.477941 4.003952 2.437259 6 7 8 9 10 6 H 0.000000 7 C 3.452248 0.000000 8 C 4.232763 2.828980 0.000000 9 H 3.735727 4.649766 2.699781 0.000000 10 C 4.932162 2.439352 1.349264 4.042862 0.000000 11 C 4.605257 1.349875 2.432997 4.866678 1.454109 12 H 4.937391 3.919327 1.090562 2.437614 2.132203 13 H 6.014858 3.396147 2.135576 4.763590 1.088118 14 H 5.561544 2.134617 3.391821 5.927715 2.182253 15 S 2.594030 3.796042 4.303253 3.965631 4.912376 16 O 3.646234 3.676761 4.621664 4.964194 4.876719 17 O 2.814043 4.259896 3.800582 2.756796 4.737868 18 H 2.102334 4.224675 3.457533 1.803458 4.610222 19 H 1.802531 2.698004 4.654864 5.076057 4.874441 11 12 13 14 15 11 C 0.000000 12 H 3.437443 0.000000 13 H 2.182932 2.495320 0.000000 14 H 1.089886 4.305337 2.460482 0.000000 15 S 4.691690 4.917811 5.877739 5.570385 0.000000 16 O 4.444863 5.336246 5.739756 5.119374 1.419137 17 O 4.933391 4.135669 5.647861 5.929732 1.430483 18 H 4.924332 3.719042 5.568035 6.008268 3.082494 19 H 4.042004 5.602675 5.932758 4.760760 2.908955 16 17 18 19 16 O 0.000000 17 O 2.604855 0.000000 18 H 4.332940 2.217469 0.000000 19 H 3.269049 3.787529 3.726153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125070 0.7923396 0.6771056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0951514789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 -0.000050 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725257965655E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001639128 0.000509257 0.002146398 2 6 0.000495206 0.000264206 0.000468757 3 6 0.000771682 0.000397562 0.000524870 4 6 0.002151730 0.001224556 0.001775982 5 1 -0.000010017 -0.000002622 -0.000017861 6 1 0.000084576 0.000027897 0.000045276 7 6 0.000066267 -0.000014092 -0.000050970 8 6 0.000623948 0.000093288 0.000204850 9 1 0.000335639 0.000111457 0.000355039 10 6 0.000154638 -0.000179709 -0.000209811 11 6 -0.000044189 -0.000188861 -0.000272784 12 1 0.000069546 0.000003382 0.000015060 13 1 -0.000007000 -0.000036704 -0.000045296 14 1 -0.000027110 -0.000025607 -0.000048523 15 16 -0.002518432 -0.000914951 -0.003378621 16 8 -0.000482965 -0.000936840 -0.000346695 17 8 -0.003583322 -0.000465901 -0.001380258 18 1 0.000110657 0.000069347 -0.000035083 19 1 0.000170017 0.000064334 0.000249668 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583322 RMS 0.000975450 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= -0.0002816083 Current lowest Hessian eigenvalue = 0.0000095482 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000566 at pt 67 Maximum DWI gradient std dev = 0.012474982 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.32893 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570318 -0.600025 1.647661 2 6 0 0.540595 -0.321727 0.920053 3 6 0 0.823509 1.027954 0.389877 4 6 0 0.002815 2.078412 0.613379 5 1 0 1.254285 -2.387996 0.951570 6 1 0 -1.192470 0.156356 2.108188 7 6 0 1.473555 -1.395767 0.557488 8 6 0 1.997753 1.185501 -0.476280 9 1 0 0.130026 3.037112 0.127694 10 6 0 2.823562 0.155889 -0.754332 11 6 0 2.554876 -1.169067 -0.217331 12 1 0 2.174778 2.182759 -0.880627 13 1 0 3.701165 0.274826 -1.386600 14 1 0 3.254432 -1.964943 -0.472220 15 16 0 -2.056067 -0.279221 -0.314314 16 8 0 -1.787701 -1.395043 -1.147278 17 8 0 -1.823437 1.121028 -0.470624 18 1 0 -0.836666 2.064009 1.297306 19 1 0 -0.805268 -1.599807 1.986786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356831 0.000000 3 C 2.484974 1.477419 0.000000 4 C 2.927840 2.478694 1.351649 0.000000 5 H 2.647746 2.186279 3.488522 4.650737 0.000000 6 H 1.082253 2.154935 2.788629 2.712464 3.714580 7 C 2.449306 1.468138 2.514971 3.773079 1.089908 8 C 3.780769 2.518887 1.467616 2.442218 3.919360 9 H 4.003692 3.475370 2.141582 1.082210 5.601297 10 C 4.226038 2.871170 2.463721 3.677410 3.441523 11 C 3.683591 2.463525 2.862383 4.212982 2.131585 12 H 4.655285 3.490767 2.184875 2.638251 5.009596 13 H 5.312031 3.957995 3.464675 4.575001 4.306377 14 H 4.581005 3.464605 3.950953 5.300968 2.491333 15 S 2.481876 2.875434 3.239838 3.264666 4.124054 16 O 3.150518 3.293452 3.879714 4.286112 3.826852 17 O 3.003242 3.099060 2.784861 2.329558 4.879371 18 H 2.700143 2.780451 2.157086 1.082909 4.930716 19 H 1.081560 2.140737 3.479679 4.008558 2.436118 6 7 8 9 10 6 H 0.000000 7 C 3.452745 0.000000 8 C 4.232746 2.829559 0.000000 9 H 3.737661 4.651904 2.698453 0.000000 10 C 4.931788 2.439472 1.348842 4.041602 0.000000 11 C 4.605148 1.349442 2.433399 4.867328 1.454671 12 H 4.937376 3.919915 1.090577 2.434674 2.131918 13 H 6.014586 3.395969 2.135328 4.761968 1.088162 14 H 5.561776 2.134428 3.391836 5.928099 2.182467 15 S 2.608456 3.803280 4.313363 3.996553 4.918710 16 O 3.655024 3.679948 4.630239 4.994720 4.880937 17 O 2.824709 4.273339 3.821738 2.800961 4.754638 18 H 2.103157 4.225459 3.457068 1.802614 4.609492 19 H 1.802435 2.697695 4.656346 5.082521 4.874895 11 12 13 14 15 11 C 0.000000 12 H 3.437902 0.000000 13 H 2.183116 2.495210 0.000000 14 H 1.089846 4.305331 2.460127 0.000000 15 S 4.697023 4.927687 5.882388 5.573866 0.000000 16 O 4.446779 5.345373 5.742246 5.118944 1.418065 17 O 4.947557 4.157054 5.663594 5.942051 1.428022 18 H 4.924375 3.718372 5.567445 6.008391 3.094347 19 H 4.041564 5.604510 5.933121 4.760378 2.933173 16 17 18 19 16 O 0.000000 17 O 2.605716 0.000000 18 H 4.341141 2.233496 0.000000 19 H 3.290815 3.805059 3.728259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037615 0.7883187 0.6744823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6837545487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 -0.000054 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774831759526E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.35D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.45D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001585890 0.000582521 0.002027417 2 6 0.000528623 0.000293901 0.000486225 3 6 0.000812736 0.000400477 0.000547900 4 6 0.002056976 0.001120495 0.001689461 5 1 -0.000011375 0.000000156 -0.000016742 6 1 0.000088343 0.000039536 0.000053744 7 6 0.000072509 0.000009356 -0.000043104 8 6 0.000679492 0.000094966 0.000254870 9 1 0.000312484 0.000097369 0.000331832 10 6 0.000171631 -0.000186916 -0.000208865 11 6 -0.000063076 -0.000198956 -0.000305895 12 1 0.000077003 0.000004779 0.000024020 13 1 -0.000005890 -0.000037179 -0.000045259 14 1 -0.000032893 -0.000028334 -0.000054536 15 16 -0.002519586 -0.000946171 -0.003322967 16 8 -0.000488923 -0.000942626 -0.000369003 17 8 -0.003538696 -0.000443157 -0.001275899 18 1 0.000110048 0.000067695 -0.000013338 19 1 0.000164704 0.000072089 0.000240139 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538696 RMS 0.000955729 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 = 0.000000370 at pt 33 Maximum DWI gradient std dev = 0.010570558 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.59474 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559801 -0.596087 1.660372 2 6 0 0.543697 -0.319949 0.923510 3 6 0 0.828527 1.031010 0.393513 4 6 0 0.016334 2.084955 0.624106 5 1 0 1.253380 -2.387951 0.950367 6 1 0 -1.187307 0.161102 2.111644 7 6 0 1.474228 -1.395716 0.557103 8 6 0 2.002493 1.186065 -0.474604 9 1 0 0.153056 3.047871 0.149750 10 6 0 2.824692 0.154840 -0.755692 11 6 0 2.554279 -1.170524 -0.219298 12 1 0 2.180970 2.183290 -0.878421 13 1 0 3.700997 0.271959 -1.390166 14 1 0 3.251780 -1.967353 -0.476667 15 16 0 -2.062148 -0.281420 -0.322260 16 8 0 -1.790075 -1.399594 -1.149138 17 8 0 -1.840491 1.118650 -0.476520 18 1 0 -0.831350 2.067670 1.297462 19 1 0 -0.793659 -1.594406 2.004044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355332 0.000000 3 C 2.485926 1.478890 0.000000 4 C 2.931512 2.480185 1.350418 0.000000 5 H 2.646226 2.186551 3.489969 4.652270 0.000000 6 H 1.082010 2.153938 2.787885 2.713436 3.715265 7 C 2.448242 1.468815 2.516484 3.774257 1.089936 8 C 3.781473 2.520097 1.468287 2.441309 3.919861 9 H 4.008562 3.477574 2.140890 1.082087 5.603558 10 C 4.225642 2.871948 2.464351 3.676420 3.441722 11 C 3.682477 2.464128 2.863653 4.213150 2.131334 12 H 4.656419 3.491966 2.185102 2.636837 5.010104 13 H 5.311655 3.958787 3.465365 4.573946 4.306280 14 H 4.579897 3.465277 3.952157 5.301038 2.491371 15 S 2.507368 2.888573 3.254352 3.288682 4.129139 16 O 3.170575 3.302725 3.891617 4.306924 3.827191 17 O 3.024367 3.116729 2.808610 2.364936 4.889202 18 H 2.702044 2.780525 2.155685 1.082717 4.931443 19 H 1.081407 2.140167 3.481107 4.012234 2.435225 6 7 8 9 10 6 H 0.000000 7 C 3.453123 0.000000 8 C 4.232500 2.830032 0.000000 9 H 3.738855 4.653697 2.697509 0.000000 10 C 4.931308 2.439551 1.348498 4.040680 0.000000 11 C 4.604996 1.349081 2.433754 4.867948 1.455139 12 H 4.937107 3.920395 1.090587 2.432504 2.131678 13 H 6.014190 3.395805 2.135125 4.760768 1.088202 14 H 5.561939 2.134276 3.391868 5.928487 2.182650 15 S 2.623941 3.810629 4.324122 4.026674 4.925383 16 O 3.664943 3.683334 4.639419 5.024223 4.885401 17 O 2.835867 4.286931 3.843576 2.844000 4.771876 18 H 2.103473 4.225975 3.456604 1.801969 4.608796 19 H 1.802317 2.697486 4.657594 5.087771 4.875292 11 12 13 14 15 11 C 0.000000 12 H 3.438294 0.000000 13 H 2.183266 2.495105 0.000000 14 H 1.089808 4.305331 2.459836 0.000000 15 S 4.702394 4.938438 5.887316 5.577100 0.000000 16 O 4.448650 5.355329 5.744915 5.118092 1.417063 17 O 4.961903 4.179370 5.679764 5.954379 1.425876 18 H 4.924321 3.717783 5.566874 6.008401 3.107505 19 H 4.041240 5.606070 5.933457 4.760104 2.957142 16 17 18 19 16 O 0.000000 17 O 2.607012 0.000000 18 H 4.350509 2.250781 0.000000 19 H 3.312605 3.822267 3.729810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952376 0.7842176 0.6717886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2719494722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 -0.000056 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.822499521320E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001489241 0.000631204 0.001861033 2 6 0.000550088 0.000314391 0.000490919 3 6 0.000835510 0.000392109 0.000555522 4 6 0.001917665 0.001003309 0.001561156 5 1 -0.000012328 0.000002628 -0.000015195 6 1 0.000089560 0.000048364 0.000058815 7 6 0.000074403 0.000029616 -0.000034004 8 6 0.000717265 0.000096497 0.000296436 9 1 0.000282460 0.000083357 0.000299314 10 6 0.000184886 -0.000188125 -0.000199549 11 6 -0.000081808 -0.000203044 -0.000330716 12 1 0.000082763 0.000006050 0.000032211 13 1 -0.000004256 -0.000036605 -0.000043319 14 1 -0.000038025 -0.000029922 -0.000059069 15 16 -0.002456077 -0.000956760 -0.003166100 16 8 -0.000481209 -0.000911648 -0.000385090 17 8 -0.003411596 -0.000422378 -0.001149760 18 1 0.000107864 0.000064450 0.000004585 19 1 0.000153591 0.000076507 0.000222813 ------------------------------------------------------------------- Cartesian Forces: Max 0.003411596 RMS 0.000913009 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 = 0.000000230 at pt 33 Maximum DWI gradient std dev = 0.009185097 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.86056 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549491 -0.591636 1.672659 2 6 0 0.547183 -0.317901 0.927122 3 6 0 0.834033 1.034082 0.397378 4 6 0 0.029519 2.091157 0.634524 5 1 0 1.252357 -2.387741 0.949215 6 1 0 -1.181489 0.166426 2.115593 7 6 0 1.474908 -1.395530 0.556780 8 6 0 2.007690 1.186705 -0.472542 9 1 0 0.175054 3.057799 0.170754 10 6 0 2.825993 0.153686 -0.757050 11 6 0 2.553547 -1.172055 -0.221553 12 1 0 2.187953 2.183975 -0.875468 13 1 0 3.700974 0.268974 -1.393743 14 1 0 3.248619 -1.970046 -0.481727 15 16 0 -2.068392 -0.283802 -0.330200 16 8 0 -1.792530 -1.404200 -1.151185 17 8 0 -1.857793 1.116306 -0.482116 18 1 0 -0.825231 2.071477 1.298562 19 1 0 -0.782305 -1.588453 2.020918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354050 0.000000 3 C 2.486652 1.480125 0.000000 4 C 2.934340 2.481360 1.349403 0.000000 5 H 2.644999 2.186778 3.491188 4.653482 0.000000 6 H 1.081790 2.152985 2.787009 2.713797 3.715887 7 C 2.447371 1.469391 2.517766 3.775206 1.089962 8 C 3.782004 2.521106 1.468852 2.440654 3.920278 9 H 4.012363 3.479357 2.140337 1.081970 5.605398 10 C 4.225267 2.872596 2.464895 3.675669 3.441877 11 C 3.681545 2.464657 2.864760 4.213329 2.131123 12 H 4.657313 3.492970 2.185289 2.635817 5.010528 13 H 5.311302 3.959449 3.465957 4.573161 4.306195 14 H 4.578978 3.465862 3.953206 5.301132 2.491410 15 S 2.532443 2.902284 3.269596 3.312455 4.134106 16 O 3.190534 3.312652 3.904113 4.327371 3.827580 17 O 3.044959 3.134774 2.833054 2.399826 4.898988 18 H 2.703359 2.780398 2.154409 1.082557 4.931839 19 H 1.081264 2.139681 3.482259 4.015057 2.434596 6 7 8 9 10 6 H 0.000000 7 C 3.453412 0.000000 8 C 4.232053 2.830424 0.000000 9 H 3.739337 4.655188 2.696920 0.000000 10 C 4.930736 2.439601 1.348219 4.040071 0.000000 11 C 4.604811 1.348780 2.434072 4.868552 1.455532 12 H 4.936607 3.920794 1.090592 2.431031 2.131476 13 H 6.013685 3.395657 2.134959 4.759969 1.088237 14 H 5.562054 2.134155 3.391912 5.928892 2.182808 15 S 2.640304 3.818069 4.335562 4.055897 4.932404 16 O 3.675878 3.686919 4.649195 5.052558 4.890103 17 O 2.847411 4.300642 3.866135 2.885845 4.789580 18 H 2.103254 4.226230 3.456164 1.801486 4.608134 19 H 1.802197 2.697393 4.658639 5.091886 4.875651 11 12 13 14 15 11 C 0.000000 12 H 3.438634 0.000000 13 H 2.183388 2.495009 0.000000 14 H 1.089773 4.305338 2.459596 0.000000 15 S 4.707772 4.950123 5.892561 5.580053 0.000000 16 O 4.450449 5.366122 5.747776 5.116790 1.416124 17 O 4.976385 4.202702 5.696395 5.966658 1.423985 18 H 4.924164 3.717303 5.566332 6.008294 3.121803 19 H 4.041037 5.607379 5.933780 4.759958 2.980586 16 17 18 19 16 O 0.000000 17 O 2.608613 0.000000 18 H 4.360878 2.269218 0.000000 19 H 3.334178 3.838955 3.730782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869641 0.7800454 0.6690252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8607407903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 -0.000058 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867401763065E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001369124 0.000656076 0.001672737 2 6 0.000559423 0.000326004 0.000485128 3 6 0.000841715 0.000377210 0.000550713 4 6 0.001759300 0.000887802 0.001410676 5 1 -0.000012999 0.000004680 -0.000013583 6 1 0.000088511 0.000054463 0.000061043 7 6 0.000072873 0.000045748 -0.000025748 8 6 0.000739961 0.000097329 0.000328583 9 1 0.000250438 0.000070885 0.000262697 10 6 0.000194743 -0.000184187 -0.000183789 11 6 -0.000098943 -0.000202342 -0.000346543 12 1 0.000086874 0.000006997 0.000039197 13 1 -0.000002289 -0.000035282 -0.000040018 14 1 -0.000042301 -0.000030423 -0.000062010 15 16 -0.002351475 -0.000952250 -0.002942473 16 8 -0.000463463 -0.000854710 -0.000397187 17 8 -0.003234688 -0.000406274 -0.001018443 18 1 0.000104145 0.000060466 0.000017997 19 1 0.000139051 0.000077807 0.000201023 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234688 RMS 0.000856843 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 = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008111799 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.12637 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539409 -0.586724 1.684481 2 6 0 0.551031 -0.315595 0.930890 3 6 0 0.840016 1.037193 0.401463 4 6 0 0.042415 2.097071 0.644581 5 1 0 1.251206 -2.387376 0.948103 6 1 0 -1.175102 0.172295 2.119946 7 6 0 1.475585 -1.395220 0.556510 8 6 0 2.013365 1.187425 -0.470092 9 1 0 0.196012 3.066956 0.190544 10 6 0 2.827479 0.152441 -0.758378 11 6 0 2.552666 -1.173663 -0.224088 12 1 0 2.195767 2.184821 -0.871746 13 1 0 3.701139 0.265882 -1.397267 14 1 0 3.244939 -1.973012 -0.487397 15 16 0 -2.074793 -0.286376 -0.338066 16 8 0 -1.795055 -1.408795 -1.153448 17 8 0 -1.875347 1.113932 -0.487426 18 1 0 -0.818407 2.075422 1.300450 19 1 0 -0.771344 -1.582028 2.037210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352948 0.000000 3 C 2.487178 1.481162 0.000000 4 C 2.936437 2.482261 1.348560 0.000000 5 H 2.644031 2.186965 3.492215 4.654413 0.000000 6 H 1.081594 2.152075 2.786025 2.713634 3.716464 7 C 2.446668 1.469881 2.518853 3.775954 1.089983 8 C 3.782386 2.521952 1.469328 2.440204 3.920633 9 H 4.015229 3.480776 2.139898 1.081859 5.606876 10 C 4.224909 2.873133 2.465365 3.675113 3.442002 11 C 3.680769 2.465116 2.865723 4.213507 2.130946 12 H 4.657997 3.493813 2.185445 2.635122 5.010891 13 H 5.310965 3.960001 3.466464 4.572598 4.306125 14 H 4.578224 3.466368 3.954119 5.301236 2.491451 15 S 2.557012 2.916515 3.285552 3.336013 4.138925 16 O 3.210341 3.323203 3.917169 4.347448 3.828034 17 O 3.064986 3.153170 2.858183 2.434299 4.908690 18 H 2.704134 2.780090 2.153246 1.082427 4.931939 19 H 1.081130 2.139269 3.483169 4.017136 2.434224 6 7 8 9 10 6 H 0.000000 7 C 3.453633 0.000000 8 C 4.231443 2.830755 0.000000 9 H 3.739199 4.656420 2.696637 0.000000 10 C 4.930091 2.439632 1.347991 4.039736 0.000000 11 C 4.604601 1.348527 2.434357 4.869146 1.455863 12 H 4.935913 3.921131 1.090594 2.430152 2.131309 13 H 6.013092 3.395526 2.134824 4.759524 1.088270 14 H 5.562135 2.134057 3.391966 5.929320 2.182947 15 S 2.657376 3.825570 4.347708 4.084216 4.939787 16 O 3.687723 3.690694 4.659550 5.079666 4.895034 17 O 2.859268 4.314440 3.889445 2.926512 4.807749 18 H 2.102546 4.226252 3.455763 1.801132 4.607506 19 H 1.802086 2.697416 4.659510 5.094997 4.875983 11 12 13 14 15 11 C 0.000000 12 H 3.438931 0.000000 13 H 2.183490 2.494924 0.000000 14 H 1.089740 4.305353 2.459396 0.000000 15 S 4.713135 4.962793 5.898160 5.582705 0.000000 16 O 4.452154 5.377741 5.750838 5.115028 1.415248 17 O 4.990965 4.227111 5.713510 5.978842 1.422305 18 H 4.923911 3.716940 5.565825 6.008078 3.137090 19 H 4.040949 5.608468 5.934097 4.759940 3.003270 16 17 18 19 16 O 0.000000 17 O 2.610400 0.000000 18 H 4.372097 2.288686 0.000000 19 H 3.355338 3.854972 3.731216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789636 0.7758116 0.6661920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4509007394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 -0.000058 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909102811835E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.76D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001239313 0.000660055 0.001479798 2 6 0.000557106 0.000329700 0.000470140 3 6 0.000833444 0.000358698 0.000535744 4 6 0.001597942 0.000782160 0.001252072 5 1 -0.000013524 0.000006295 -0.000012194 6 1 0.000085666 0.000058039 0.000061084 7 6 0.000068430 0.000057748 -0.000019863 8 6 0.000749864 0.000096962 0.000351312 9 1 0.000219556 0.000060448 0.000225780 10 6 0.000201820 -0.000176240 -0.000163230 11 6 -0.000113122 -0.000197731 -0.000353215 12 1 0.000089414 0.000007484 0.000044754 13 1 -0.000000139 -0.000033450 -0.000035817 14 1 -0.000045568 -0.000029933 -0.000063298 15 16 -0.002222895 -0.000936986 -0.002679402 16 8 -0.000438702 -0.000781453 -0.000406424 17 8 -0.003030860 -0.000394706 -0.000891554 18 1 0.000099236 0.000056409 0.000026923 19 1 0.000123018 0.000076501 0.000177390 ------------------------------------------------------------------- Cartesian Forces: Max 0.003030860 RMS 0.000793947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.007257274 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.39219 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529575 -0.581410 1.695804 2 6 0 0.555208 -0.313047 0.934798 3 6 0 0.846456 1.040360 0.405748 4 6 0 0.055070 2.102756 0.654223 5 1 0 1.249907 -2.386869 0.947003 6 1 0 -1.168227 0.178658 2.124630 7 6 0 1.476243 -1.394797 0.556272 8 6 0 2.019534 1.188227 -0.467256 9 1 0 0.215993 3.075428 0.209023 10 6 0 2.829164 0.151122 -0.759643 11 6 0 2.551630 -1.175340 -0.226884 12 1 0 2.204436 2.185827 -0.867254 13 1 0 3.701534 0.262694 -1.400671 14 1 0 3.240746 -1.976230 -0.493645 15 16 0 -2.081348 -0.289150 -0.345789 16 8 0 -1.797638 -1.413320 -1.155955 17 8 0 -1.893154 1.111477 -0.492462 18 1 0 -0.810971 2.079526 1.302954 19 1 0 -0.760875 -1.575215 2.052762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351999 0.000000 3 C 2.487538 1.482036 0.000000 4 C 2.937933 2.482935 1.347857 0.000000 5 H 2.643282 2.187120 3.493083 4.655114 0.000000 6 H 1.081421 2.151209 2.784965 2.713062 3.717002 7 C 2.446107 1.470296 2.519778 3.776534 1.090002 8 C 3.782645 2.522664 1.469732 2.439917 3.920940 9 H 4.017319 3.481893 2.139553 1.081753 5.608055 10 C 4.224565 2.873579 2.465767 3.674709 3.442105 11 C 3.680123 2.465513 2.866560 4.213677 2.130797 12 H 4.658506 3.494527 2.185575 2.634685 5.011208 13 H 5.310645 3.960463 3.466898 4.572211 4.306069 14 H 4.577612 3.466806 3.954915 5.301346 2.491491 15 S 2.580991 2.931194 3.302187 3.359393 4.143548 16 O 3.229951 3.334326 3.930737 4.367157 3.828546 17 O 3.084431 3.171878 2.883973 2.468420 4.918263 18 H 2.704458 2.779638 2.152187 1.082321 4.931795 19 H 1.081003 2.138921 3.483877 4.018601 2.434077 6 7 8 9 10 6 H 0.000000 7 C 3.453799 0.000000 8 C 4.230711 2.831041 0.000000 9 H 3.738568 4.657438 2.696598 0.000000 10 C 4.929393 2.439650 1.347805 4.039621 0.000000 11 C 4.604374 1.348315 2.434617 4.869728 1.456145 12 H 4.935073 3.921424 1.090593 2.429746 2.131171 13 H 6.012435 3.395412 2.134713 4.759368 1.088299 14 H 5.562189 2.133978 3.392027 5.929767 2.183068 15 S 2.674996 3.833095 4.360577 4.111688 4.947549 16 O 3.700377 3.694639 4.670455 5.105559 4.900187 17 O 2.871382 4.328289 3.913521 2.966089 4.826380 18 H 2.101447 4.226086 3.455404 1.800878 4.606911 19 H 1.801992 2.697541 4.660234 5.097267 4.876293 11 12 13 14 15 11 C 0.000000 12 H 3.439195 0.000000 13 H 2.183575 2.494850 0.000000 14 H 1.089710 4.305374 2.459229 0.000000 15 S 4.718470 4.976483 5.904154 5.585050 0.000000 16 O 4.453755 5.390158 5.754111 5.112811 1.414432 17 O 5.005613 4.252639 5.731126 5.990898 1.420805 18 H 4.923580 3.716689 5.565354 6.007773 3.153226 19 H 4.040962 5.609367 5.934408 4.760039 3.025005 16 17 18 19 16 O 0.000000 17 O 2.612268 0.000000 18 H 4.384030 2.309060 0.000000 19 H 3.375937 3.870211 3.731200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712548 0.7715259 0.6632891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0430502494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 -0.000058 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947451775875E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.80D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001109090 0.000647298 0.001293333 2 6 0.000544196 0.000326776 0.000446997 3 6 0.000813060 0.000338379 0.000512535 4 6 0.001443203 0.000689862 0.001095271 5 1 -0.000014049 0.000007499 -0.000011225 6 1 0.000081551 0.000059455 0.000059545 7 6 0.000061349 0.000066038 -0.000017314 8 6 0.000749004 0.000095090 0.000365081 9 1 0.000191546 0.000051976 0.000191057 10 6 0.000206889 -0.000165446 -0.000139245 11 6 -0.000123314 -0.000189902 -0.000351114 12 1 0.000090497 0.000007445 0.000048814 13 1 0.000002103 -0.000031301 -0.000031071 14 1 -0.000047738 -0.000028596 -0.000062962 15 16 -0.002082278 -0.000914168 -0.002398482 16 8 -0.000409534 -0.000699841 -0.000413010 17 8 -0.002816058 -0.000386479 -0.000773929 18 1 0.000093565 0.000052665 0.000031900 19 1 0.000106920 0.000073249 0.000153820 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816058 RMS 0.000728981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006584398 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.65800 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520007 -0.575755 1.706603 2 6 0 0.559668 -0.310274 0.938811 3 6 0 0.853322 1.043593 0.410202 4 6 0 0.067534 2.108276 0.663407 5 1 0 1.248429 -2.386234 0.945870 6 1 0 -1.160938 0.185455 2.129582 7 6 0 1.476861 -1.394271 0.556038 8 6 0 2.026200 1.189110 -0.464044 9 1 0 0.235111 3.083317 0.226157 10 6 0 2.831069 0.149744 -0.760808 11 6 0 2.550446 -1.177079 -0.229907 12 1 0 2.213969 2.186983 -0.862010 13 1 0 3.702208 0.259425 -1.403880 14 1 0 3.236069 -1.979674 -0.500409 15 16 0 -2.088050 -0.292133 -0.353302 16 8 0 -1.800263 -1.417720 -1.158732 17 8 0 -1.911208 1.108896 -0.497235 18 1 0 -0.803008 2.083822 1.305898 19 1 0 -0.750965 -1.568101 2.067462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351179 0.000000 3 C 2.487765 1.482774 0.000000 4 C 2.938960 2.483431 1.347266 0.000000 5 H 2.642710 2.187247 3.493819 4.655634 0.000000 6 H 1.081270 2.150388 2.783867 2.712205 3.717500 7 C 2.445660 1.470649 2.520566 3.776979 1.090019 8 C 3.782807 2.523266 1.470076 2.439751 3.921208 9 H 4.018798 3.482769 2.139283 1.081654 5.608993 10 C 4.224237 2.873949 2.466113 3.674420 3.442192 11 C 3.679585 2.465857 2.867291 4.213837 2.130671 12 H 4.658875 3.495134 2.185686 2.634440 5.011489 13 H 5.310342 3.960848 3.467270 4.571956 4.306027 14 H 4.577117 3.467185 3.955609 5.301454 2.491531 15 S 2.604306 2.946235 3.319454 3.382633 4.147915 16 O 3.249324 3.345953 3.944760 4.386514 3.829085 17 O 3.103287 3.190847 2.910384 2.502254 4.927656 18 H 2.704441 2.779089 2.151226 1.082237 4.931472 19 H 1.080885 2.138631 3.484422 4.019585 2.434109 6 7 8 9 10 6 H 0.000000 7 C 3.453920 0.000000 8 C 4.229902 2.831290 0.000000 9 H 3.737591 4.658280 2.696739 0.000000 10 C 4.928666 2.439661 1.347652 4.039672 0.000000 11 C 4.604135 1.348135 2.434853 4.870293 1.456387 12 H 4.934140 3.921680 1.090589 2.429692 2.131056 13 H 6.011740 3.395314 2.134621 4.759427 1.088327 14 H 5.562221 2.133914 3.392094 5.930222 2.183175 15 S 2.693017 3.840599 4.374174 4.138419 4.955709 16 O 3.713747 3.698720 4.681877 5.130302 4.905560 17 O 2.883716 4.342148 3.938365 3.004717 4.845476 18 H 2.100087 4.225781 3.455086 1.800701 4.606348 19 H 1.801915 2.697745 4.660835 5.098867 4.876583 11 12 13 14 15 11 C 0.000000 12 H 3.439431 0.000000 13 H 2.183647 2.494786 0.000000 14 H 1.089682 4.305401 2.459087 0.000000 15 S 4.723770 4.991209 5.910585 5.587099 0.000000 16 O 4.455255 5.403331 5.757612 5.110168 1.413678 17 O 5.020309 4.279302 5.749265 6.002810 1.419461 18 H 4.923193 3.716533 5.564916 6.007402 3.170085 19 H 4.041054 5.610107 5.934713 4.760230 3.045651 16 17 18 19 16 O 0.000000 17 O 2.614129 0.000000 18 H 4.396558 2.330210 0.000000 19 H 3.395875 3.884604 3.730849 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638547 0.7671985 0.6603165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6377321518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 -0.000057 0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982482705598E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000984422 0.000622433 0.001119901 2 6 0.000522279 0.000318597 0.000416936 3 6 0.000783088 0.000317331 0.000482816 4 6 0.001300191 0.000611357 0.000946997 5 1 -0.000014670 0.000008349 -0.000010797 6 1 0.000076621 0.000059168 0.000056939 7 6 0.000051838 0.000071155 -0.000018503 8 6 0.000739205 0.000091671 0.000370623 9 1 0.000167123 0.000045152 0.000159935 10 6 0.000210744 -0.000152883 -0.000112973 11 6 -0.000128957 -0.000179494 -0.000341156 12 1 0.000090265 0.000006885 0.000051408 13 1 0.000004399 -0.000028987 -0.000026031 14 1 -0.000048782 -0.000026587 -0.000061137 15 16 -0.001937697 -0.000885930 -0.002116238 16 8 -0.000378131 -0.000616214 -0.000416692 17 8 -0.002601170 -0.000380125 -0.000667349 18 1 0.000087542 0.000049378 0.000033753 19 1 0.000091691 0.000068745 0.000131568 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601170 RMS 0.000665077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006082623 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.92382 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510718 -0.569814 1.716862 2 6 0 0.564360 -0.307295 0.942877 3 6 0 0.860577 1.046900 0.414783 4 6 0 0.079855 2.113690 0.672102 5 1 0 1.246725 -2.385489 0.944638 6 1 0 -1.153303 0.192626 2.134750 7 6 0 1.477412 -1.393653 0.555769 8 6 0 2.033361 1.190066 -0.460473 9 1 0 0.253507 3.090726 0.241962 10 6 0 2.833219 0.148320 -0.761831 11 6 0 2.549130 -1.178867 -0.233117 12 1 0 2.224357 2.188270 -0.856053 13 1 0 3.703213 0.256090 -1.406815 14 1 0 3.230956 -1.983309 -0.507600 15 16 0 -2.094894 -0.295329 -0.360547 16 8 0 -1.802919 -1.421951 -1.161798 17 8 0 -1.929506 1.106156 -0.501750 18 1 0 -0.794590 2.088351 1.309121 19 1 0 -0.741650 -1.560761 2.081238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350467 0.000000 3 C 2.487895 1.483399 0.000000 4 C 2.939642 2.483794 1.346767 0.000000 5 H 2.642274 2.187353 3.494445 4.656014 0.000000 6 H 1.081139 2.149616 2.782766 2.711182 3.717953 7 C 2.445303 1.470949 2.521242 3.777321 1.090034 8 C 3.782897 2.523777 1.470372 2.439671 3.921445 9 H 4.019816 3.483455 2.139072 1.081562 5.609739 10 C 4.223926 2.874254 2.466411 3.674215 3.442265 11 C 3.679135 2.466153 2.867930 4.213985 2.130564 12 H 4.659137 3.495653 2.185783 2.634333 5.011739 13 H 5.310056 3.961169 3.467591 4.571794 4.305997 14 H 4.576715 3.467512 3.956216 5.301559 2.491569 15 S 2.626896 2.961535 3.337293 3.405770 4.151951 16 O 3.268425 3.357994 3.959172 4.405540 3.829596 17 O 3.121550 3.210009 2.937364 2.535860 4.936807 18 H 2.704197 2.778489 2.150358 1.082169 4.931031 19 H 1.080775 2.138388 3.484838 4.020214 2.434270 6 7 8 9 10 6 H 0.000000 7 C 3.454001 0.000000 8 C 4.229055 2.831508 0.000000 9 H 3.736409 4.658978 2.696999 0.000000 10 C 4.927931 2.439665 1.347525 4.039835 0.000000 11 C 4.603890 1.347981 2.435068 4.870833 1.456595 12 H 4.933163 3.921906 1.090584 2.429880 2.130959 13 H 6.011029 3.395230 2.134545 4.759633 1.088352 14 H 5.562232 2.133861 3.392162 5.930672 2.183270 15 S 2.711310 3.848028 4.388494 4.164538 4.964287 16 O 3.727746 3.702892 4.693776 5.153997 4.911160 17 O 2.896233 4.355971 3.963971 3.042560 4.865043 18 H 2.098598 4.225386 3.454807 1.800581 4.605819 19 H 1.801856 2.698002 4.661334 5.099961 4.876852 11 12 13 14 15 11 C 0.000000 12 H 3.439642 0.000000 13 H 2.183708 2.494730 0.000000 14 H 1.089657 4.305430 2.458968 0.000000 15 S 4.729041 5.006967 5.917499 5.588879 0.000000 16 O 4.456665 5.417207 5.761367 5.107151 1.412986 17 O 5.035044 4.307097 5.767953 6.014581 1.418257 18 H 4.922771 3.716451 5.564506 6.006988 3.187556 19 H 4.041202 5.610714 5.935004 4.760486 3.065111 16 17 18 19 16 O 0.000000 17 O 2.615915 0.000000 18 H 4.409579 2.352019 0.000000 19 H 3.415090 3.898112 3.730280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567794 0.7628391 0.6572750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2354583976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000504 0.000243 0.000353 Rot= 1.000000 -0.000025 -0.000055 0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101434351047E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.18D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000868774 0.000589875 0.000962804 2 6 0.000493312 0.000306473 0.000381513 3 6 0.000746018 0.000296260 0.000448278 4 6 0.001171025 0.000545293 0.000811394 5 1 -0.000015445 0.000008911 -0.000010944 6 1 0.000071308 0.000057643 0.000053655 7 6 0.000040200 0.000073653 -0.000023294 8 6 0.000722136 0.000086866 0.000368861 9 1 0.000146320 0.000039605 0.000132998 10 6 0.000214059 -0.000139460 -0.000085396 11 6 -0.000129949 -0.000167150 -0.000324663 12 1 0.000088882 0.000005871 0.000052644 13 1 0.000006730 -0.000026630 -0.000020888 14 1 -0.000048747 -0.000024106 -0.000058070 15 16 -0.001794358 -0.000853692 -0.001844805 16 8 -0.000346285 -0.000535146 -0.000416995 17 8 -0.002393329 -0.000374402 -0.000571812 18 1 0.000081487 0.000046528 0.000033368 19 1 0.000077863 0.000063610 0.000111352 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393329 RMS 0.000604232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005750380 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 3.18963 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501717 -0.563636 1.726571 2 6 0 0.569223 -0.304131 0.946936 3 6 0 0.868179 1.050279 0.419442 4 6 0 0.092079 2.119048 0.680291 5 1 0 1.244741 -2.384651 0.943226 6 1 0 -1.145380 0.200117 2.140088 7 6 0 1.477862 -1.392954 0.555420 8 6 0 2.041007 1.191086 -0.456569 9 1 0 0.271330 3.097751 0.256497 10 6 0 2.835644 0.146865 -0.762664 11 6 0 2.547706 -1.180688 -0.236462 12 1 0 2.235572 2.189663 -0.849442 13 1 0 3.704613 0.252706 -1.409389 14 1 0 3.225473 -1.987095 -0.515107 15 16 0 -2.101869 -0.298743 -0.367475 16 8 0 -1.805593 -1.425980 -1.165161 17 8 0 -1.948040 1.103233 -0.506004 18 1 0 -0.785780 2.093149 1.312483 19 1 0 -0.732943 -1.553254 2.094058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349847 0.000000 3 C 2.487956 1.483931 0.000000 4 C 2.940083 2.484062 1.346343 0.000000 5 H 2.641939 2.187442 3.494981 4.656293 0.000000 6 H 1.081025 2.148893 2.781693 2.710094 3.718357 7 C 2.445015 1.471205 2.521823 3.777585 1.090047 8 C 3.782935 2.524213 1.470629 2.439649 3.921653 9 H 4.020507 3.483998 2.138906 1.081476 5.610334 10 C 4.223634 2.874507 2.466668 3.674068 3.442326 11 C 3.678755 2.466410 2.868491 4.214119 2.130471 12 H 4.659319 3.496098 2.185870 2.634319 5.011961 13 H 5.309790 3.961439 3.467867 4.571695 4.305974 14 H 4.576385 3.467795 3.956749 5.301655 2.491603 15 S 2.648714 2.976986 3.355635 3.428839 4.155568 16 O 3.287225 3.370349 3.973900 4.424260 3.829997 17 O 3.139219 3.229291 2.964851 2.569291 4.945650 18 H 2.703825 2.777879 2.149576 1.082115 4.930523 19 H 1.080674 2.138185 3.485157 4.020597 2.434516 6 7 8 9 10 6 H 0.000000 7 C 3.454048 0.000000 8 C 4.228204 2.831699 0.000000 9 H 3.735139 4.659560 2.697330 0.000000 10 C 4.927206 2.439664 1.347420 4.040065 0.000000 11 C 4.603639 1.347850 2.435263 4.871338 1.456775 12 H 4.932182 3.922105 1.090578 2.430221 2.130878 13 H 6.010323 3.395156 2.134481 4.759925 1.088375 14 H 5.562222 2.133817 3.392230 5.931104 2.183355 15 S 2.729762 3.855323 4.403516 4.190178 4.973307 16 O 3.742291 3.707097 4.706110 5.176762 4.917004 17 O 2.908897 4.369711 3.990320 3.079790 4.885094 18 H 2.097096 4.224942 3.454560 1.800503 4.605320 19 H 1.801814 2.698289 4.661749 5.100690 4.877098 11 12 13 14 15 11 C 0.000000 12 H 3.439831 0.000000 13 H 2.183760 2.494679 0.000000 14 H 1.089635 4.305461 2.458866 0.000000 15 S 4.734295 5.023730 5.924940 5.590430 0.000000 16 O 4.458011 5.431719 5.765414 5.103826 1.412355 17 O 5.049820 4.335999 5.787226 6.026230 1.417178 18 H 4.922334 3.716424 5.564121 6.006549 3.205542 19 H 4.041385 5.611213 5.935279 4.760779 3.083326 16 17 18 19 16 O 0.000000 17 O 2.617576 0.000000 18 H 4.423010 2.374379 0.000000 19 H 3.433553 3.910717 3.729599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500453 0.7584577 0.6541657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8367432602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000505 0.000247 0.000337 Rot= 1.000000 -0.000024 -0.000052 0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104324614344E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000763855 0.000553321 0.000823107 2 6 0.000459351 0.000291614 0.000342508 3 6 0.000704198 0.000275602 0.000410563 4 6 0.001055905 0.000489587 0.000690502 5 1 -0.000016377 0.000009258 -0.000011618 6 1 0.000065936 0.000055294 0.000049979 7 6 0.000026962 0.000074040 -0.000031091 8 6 0.000699325 0.000081009 0.000360953 9 1 0.000128816 0.000035007 0.000110267 10 6 0.000217258 -0.000125934 -0.000057435 11 6 -0.000126654 -0.000153517 -0.000303256 12 1 0.000086533 0.000004507 0.000052706 13 1 0.000009090 -0.000024319 -0.000015776 14 1 -0.000047730 -0.000021351 -0.000054062 15 16 -0.001655515 -0.000818374 -0.001592376 16 8 -0.000315344 -0.000459703 -0.000413514 17 8 -0.002196859 -0.000368378 -0.000486460 18 1 0.000075607 0.000044000 0.000031533 19 1 0.000065647 0.000058335 0.000093469 ------------------------------------------------------------------- Cartesian Forces: Max 0.002196859 RMS 0.000547596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005579385 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 3.45545 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493011 -0.557259 1.735726 2 6 0 0.574200 -0.300801 0.950921 3 6 0 0.876082 1.053729 0.424123 4 6 0 0.104243 2.124391 0.687969 5 1 0 1.242414 -2.383739 0.941542 6 1 0 -1.137217 0.207887 2.145550 7 6 0 1.478178 -1.392183 0.554941 8 6 0 2.049118 1.192158 -0.452366 9 1 0 0.288719 3.104476 0.269848 10 6 0 2.838376 0.145393 -0.763260 11 6 0 2.546208 -1.182526 -0.239886 12 1 0 2.247573 2.191133 -0.842251 13 1 0 3.706471 0.249290 -1.411508 14 1 0 3.219699 -1.990994 -0.522811 15 16 0 -2.108965 -0.302373 -0.374048 16 8 0 -1.808277 -1.429786 -1.168822 17 8 0 -1.966803 1.100113 -0.509985 18 1 0 -0.776626 2.098239 1.315874 19 1 0 -0.724844 -1.545626 2.105914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349307 0.000000 3 C 2.487971 1.484386 0.000000 4 C 2.940367 2.484263 1.345982 0.000000 5 H 2.641677 2.187516 3.495442 4.656498 0.000000 6 H 1.080928 2.148221 2.780671 2.709014 3.718710 7 C 2.444777 1.471425 2.522325 3.777789 1.090059 8 C 3.782938 2.524584 1.470853 2.439663 3.921835 9 H 4.020971 3.484433 2.138775 1.081398 5.610812 10 C 4.223362 2.874717 2.466891 3.673960 3.442376 11 C 3.678430 2.466632 2.868984 4.214239 2.130391 12 H 4.659444 3.496480 2.185949 2.634366 5.012157 13 H 5.309543 3.961665 3.468107 4.571636 4.305957 14 H 4.576112 3.468040 3.957217 5.301740 2.491633 15 S 2.669723 2.992477 3.374403 3.451863 4.158678 16 O 3.305696 3.382915 3.988873 4.442700 3.830194 17 O 3.156290 3.248616 2.992776 2.602590 4.954113 18 H 2.703403 2.777286 2.148875 1.082072 4.929988 19 H 1.080581 2.138016 3.485403 4.020819 2.434810 6 7 8 9 10 6 H 0.000000 7 C 3.454063 0.000000 8 C 4.227373 2.831865 0.000000 9 H 3.733869 4.660047 2.697694 0.000000 10 C 4.926502 2.439658 1.347332 4.040326 0.000000 11 C 4.603387 1.347736 2.435441 4.871803 1.456932 12 H 4.931229 3.922278 1.090571 2.430651 2.130807 13 H 6.009633 3.395091 2.134426 4.760260 1.088397 14 H 5.562189 2.133780 3.392298 5.931506 2.183431 15 S 2.748278 3.862422 4.419209 4.215461 4.982786 16 O 3.757307 3.711275 4.718834 5.198720 4.923114 17 O 2.921669 4.383321 4.017389 3.116567 4.905648 18 H 2.095667 4.224478 3.454343 1.800457 4.604851 19 H 1.801785 2.698587 4.662094 5.101166 4.877319 11 12 13 14 15 11 C 0.000000 12 H 3.440000 0.000000 13 H 2.183805 2.494633 0.000000 14 H 1.089614 4.305491 2.458781 0.000000 15 S 4.739546 5.041448 5.932954 5.591800 0.000000 16 O 4.459327 5.446799 5.769804 5.100277 1.411785 17 O 5.064648 4.365969 5.807123 6.037790 1.416212 18 H 4.921893 3.716438 5.563757 6.006098 3.223958 19 H 4.041584 5.611622 5.935531 4.761089 3.100271 16 17 18 19 16 O 0.000000 17 O 2.619081 0.000000 18 H 4.436776 2.397194 0.000000 19 H 3.451252 3.922413 3.728887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436688 0.7540632 0.6509904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4421172856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000507 0.000252 0.000322 Rot= 1.000000 -0.000022 -0.000049 0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106943251909E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000670107 0.000515505 0.000700446 2 6 0.000422476 0.000275004 0.000301766 3 6 0.000659682 0.000255638 0.000371301 4 6 0.000953899 0.000442125 0.000584724 5 1 -0.000017413 0.000009476 -0.000012713 6 1 0.000060728 0.000052454 0.000046110 7 6 0.000012752 0.000072822 -0.000041002 8 6 0.000672197 0.000074500 0.000348225 9 1 0.000114119 0.000031101 0.000091420 10 6 0.000220503 -0.000112915 -0.000029954 11 6 -0.000119715 -0.000139206 -0.000278632 12 1 0.000083411 0.000002928 0.000051799 13 1 0.000011423 -0.000022126 -0.000010834 14 1 -0.000045889 -0.000018506 -0.000049461 15 16 -0.001523125 -0.000780678 -0.001363790 16 8 -0.000286258 -0.000391523 -0.000406064 17 8 -0.002013991 -0.000361530 -0.000410181 18 1 0.000070029 0.000041678 0.000028876 19 1 0.000055065 0.000053252 0.000077963 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013991 RMS 0.000495708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005559394 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 3.72127 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484601 -0.550713 1.744325 2 6 0 0.579233 -0.297328 0.954763 3 6 0 0.884242 1.057243 0.428772 4 6 0 0.116379 2.129749 0.695139 5 1 0 1.239684 -2.382773 0.939495 6 1 0 -1.128854 0.215904 2.151095 7 6 0 1.478327 -1.391353 0.554282 8 6 0 2.057671 1.193269 -0.447899 9 1 0 0.305796 3.110971 0.282113 10 6 0 2.841449 0.143915 -0.763571 11 6 0 2.544670 -1.184364 -0.243336 12 1 0 2.260305 2.192650 -0.834558 13 1 0 3.708854 0.245859 -1.413085 14 1 0 3.213718 -1.994966 -0.530593 15 16 0 -2.116165 -0.306214 -0.380243 16 8 0 -1.810966 -1.433355 -1.172770 17 8 0 -1.985788 1.096787 -0.513675 18 1 0 -0.767172 2.103631 1.319207 19 1 0 -0.717341 -1.537906 2.116820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348834 0.000000 3 C 2.487958 1.484776 0.000000 4 C 2.940551 2.484419 1.345672 0.000000 5 H 2.641467 2.187581 3.495839 4.656649 0.000000 6 H 1.080846 2.147598 2.779713 2.707991 3.719015 7 C 2.444578 1.471614 2.522759 3.777949 1.090071 8 C 3.782917 2.524900 1.471050 2.439702 3.921995 9 H 4.021284 3.484785 2.138670 1.081326 5.611196 10 C 4.223110 2.874890 2.467085 3.673878 3.442418 11 C 3.678150 2.466824 2.869417 4.214342 2.130320 12 H 4.659526 3.496807 2.186023 2.634454 5.012327 13 H 5.309316 3.961855 3.468316 4.571600 4.305943 14 H 4.575880 3.468252 3.957628 5.301811 2.491659 15 S 2.689902 3.007905 3.393518 3.474855 4.161193 16 O 3.323815 3.395586 4.004019 4.460881 3.830081 17 O 3.172756 3.267904 3.021066 2.635782 4.962127 18 H 2.702983 2.776730 2.148248 1.082037 4.929450 19 H 1.080495 2.137876 3.485595 4.020939 2.435126 6 7 8 9 10 6 H 0.000000 7 C 3.454053 0.000000 8 C 4.226577 2.832009 0.000000 9 H 3.732657 4.660453 2.698067 0.000000 10 C 4.925827 2.439649 1.347257 4.040596 0.000000 11 C 4.603133 1.347637 2.435602 4.872224 1.457069 12 H 4.930319 3.922428 1.090563 2.431127 2.130746 13 H 6.008969 3.395033 2.134380 4.760607 1.088418 14 H 5.562134 2.133749 3.392363 5.931871 2.183501 15 S 2.766779 3.869268 4.435531 4.240491 4.992744 16 O 3.772720 3.715363 4.731907 5.219988 4.929523 17 O 2.934500 4.396756 4.045144 3.153026 4.926726 18 H 2.094365 4.224013 3.454151 1.800432 4.604410 19 H 1.801768 2.698881 4.662380 5.101472 4.877516 11 12 13 14 15 11 C 0.000000 12 H 3.440150 0.000000 13 H 2.183845 2.494591 0.000000 14 H 1.089594 4.305521 2.458709 0.000000 15 S 4.744816 5.060060 5.941582 5.593044 0.000000 16 O 4.460652 5.462376 5.774594 5.096592 1.411273 17 O 5.079546 4.396952 5.827690 6.049304 1.415349 18 H 4.921458 3.716483 5.563412 6.005642 3.242725 19 H 4.041787 5.611956 5.935761 4.761399 3.115942 16 17 18 19 16 O 0.000000 17 O 2.620417 0.000000 18 H 4.450812 2.420375 0.000000 19 H 3.468191 3.933200 3.728198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376660 0.7496646 0.6477516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0521247131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 -0.000045 0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109315192532E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000587204 0.000478215 0.000593663 2 6 0.000384507 0.000257491 0.000260998 3 6 0.000614198 0.000236530 0.000331957 4 6 0.000863549 0.000401043 0.000493324 5 1 -0.000018472 0.000009642 -0.000014090 6 1 0.000055818 0.000049349 0.000042180 7 6 -0.000001648 0.000070466 -0.000051971 8 6 0.000642041 0.000067749 0.000332101 9 1 0.000101726 0.000027702 0.000075960 10 6 0.000223669 -0.000100850 -0.000003784 11 6 -0.000110001 -0.000124756 -0.000252435 12 1 0.000079717 0.000001261 0.000050173 13 1 0.000013666 -0.000020103 -0.000006170 14 1 -0.000043407 -0.000015715 -0.000044587 15 16 -0.001398340 -0.000741098 -0.001161100 16 8 -0.000259570 -0.000331302 -0.000394815 17 8 -0.001845460 -0.000353626 -0.000341914 18 1 0.000064793 0.000039460 0.000025821 19 1 0.000046011 0.000048542 0.000064688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845460 RMS 0.000448679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005670058 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 3.98708 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476489 -0.544021 1.752368 2 6 0 0.584269 -0.293730 0.958403 3 6 0 0.892615 1.060813 0.433335 4 6 0 0.128506 2.135137 0.701812 5 1 0 1.236495 -2.381768 0.937000 6 1 0 -1.120328 0.224145 2.156681 7 6 0 1.478280 -1.390472 0.553399 8 6 0 2.066640 1.194406 -0.443206 9 1 0 0.322656 3.117292 0.293395 10 6 0 2.844893 0.142443 -0.763555 11 6 0 2.543130 -1.186189 -0.246761 12 1 0 2.273712 2.194186 -0.826443 13 1 0 3.711824 0.242429 -1.414039 14 1 0 3.207612 -1.998974 -0.538344 15 16 0 -2.123456 -0.310255 -0.386049 16 8 0 -1.813657 -1.436686 -1.176985 17 8 0 -2.004983 1.093254 -0.517051 18 1 0 -0.757457 2.109321 1.322414 19 1 0 -0.710420 -1.530112 2.126800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348418 0.000000 3 C 2.487927 1.485112 0.000000 4 C 2.940676 2.484543 1.345405 0.000000 5 H 2.641297 2.187638 3.496183 4.656757 0.000000 6 H 1.080776 2.147025 2.778825 2.707050 3.719276 7 C 2.444407 1.471777 2.523136 3.778073 1.090082 8 C 3.782879 2.525169 1.471226 2.439755 3.922133 9 H 4.021497 3.485074 2.138584 1.081261 5.611504 10 C 4.222875 2.875032 2.467253 3.673811 3.442451 11 C 3.677906 2.466991 2.869800 4.214429 2.130257 12 H 4.659576 3.497087 2.186094 2.634570 5.012475 13 H 5.309105 3.962013 3.468499 4.571579 4.305931 14 H 4.575680 3.468435 3.957988 5.301864 2.491681 15 S 2.709239 3.023176 3.412902 3.497816 4.163039 16 O 3.341554 3.408266 4.019271 4.478817 3.829561 17 O 3.188609 3.287083 3.049649 2.668881 4.969630 18 H 2.702596 2.776218 2.147689 1.082009 4.928921 19 H 1.080417 2.137759 3.485748 4.021000 2.435450 6 7 8 9 10 6 H 0.000000 7 C 3.454021 0.000000 8 C 4.225823 2.832133 0.000000 9 H 3.731532 4.660794 2.698435 0.000000 10 C 4.925183 2.439636 1.347192 4.040860 0.000000 11 C 4.602880 1.347551 2.435748 4.872599 1.457189 12 H 4.929462 3.922556 1.090555 2.431621 2.130693 13 H 6.008333 3.394981 2.134340 4.760948 1.088437 14 H 5.562058 2.133722 3.392425 5.932195 2.183564 15 S 2.785197 3.875813 4.452435 4.265346 5.003192 16 O 3.788455 3.719303 4.745291 5.240664 4.936260 17 O 2.947339 4.409975 4.073549 3.189271 4.948343 18 H 2.093219 4.223559 3.453984 1.800424 4.603998 19 H 1.801760 2.699166 4.662616 5.101665 4.877688 11 12 13 14 15 11 C 0.000000 12 H 3.440284 0.000000 13 H 2.183880 2.494552 0.000000 14 H 1.089576 4.305550 2.458650 0.000000 15 S 4.750125 5.079493 5.950858 5.594216 0.000000 16 O 4.462025 5.478385 5.779841 5.092856 1.410816 17 O 5.094532 4.428883 5.848963 6.060815 1.414579 18 H 4.921034 3.716554 5.563086 6.005188 3.261770 19 H 4.041987 5.612226 5.935965 4.761701 3.130357 16 17 18 19 16 O 0.000000 17 O 2.621587 0.000000 18 H 4.465055 2.443837 0.000000 19 H 3.484374 3.943082 3.727563 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320513 0.7452696 0.6444526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6673121750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000513 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000041 0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111464666581E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000514356 0.000442434 0.000501207 2 6 0.000346951 0.000239720 0.000221666 3 6 0.000569095 0.000218402 0.000293780 4 6 0.000783217 0.000364876 0.000414870 5 1 -0.000019441 0.000009833 -0.000015587 6 1 0.000051267 0.000046123 0.000038279 7 6 -0.000015456 0.000067394 -0.000062995 8 6 0.000610039 0.000061100 0.000313968 9 1 0.000091172 0.000024680 0.000063332 10 6 0.000226449 -0.000090024 0.000020347 11 6 -0.000098471 -0.000110621 -0.000226069 12 1 0.000075646 -0.000000388 0.000048071 13 1 0.000015729 -0.000018281 -0.000001875 14 1 -0.000040486 -0.000013078 -0.000039716 15 16 -0.001281793 -0.000700166 -0.000984327 16 8 -0.000235525 -0.000278915 -0.000380175 17 8 -0.001690962 -0.000344647 -0.000280802 18 1 0.000059889 0.000037277 0.000022611 19 1 0.000038326 0.000044281 0.000053415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690962 RMS 0.000406346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005889724 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 4.25290 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468674 -0.537201 1.759859 2 6 0 0.589264 -0.290027 0.961787 3 6 0 0.901160 1.064428 0.437768 4 6 0 0.140633 2.140565 0.707996 5 1 0 1.232806 -2.380735 0.933988 6 1 0 -1.111671 0.232588 2.162264 7 6 0 1.478016 -1.389548 0.552254 8 6 0 2.075999 1.195558 -0.438317 9 1 0 0.339369 3.123476 0.303786 10 6 0 2.848733 0.140984 -0.763177 11 6 0 2.541623 -1.187987 -0.250118 12 1 0 2.287735 2.195718 -0.817975 13 1 0 3.715430 0.239010 -1.414301 14 1 0 3.201459 -2.002988 -0.545973 15 16 0 -2.130821 -0.314481 -0.391464 16 8 0 -1.816351 -1.439781 -1.181441 17 8 0 -2.024375 1.089519 -0.520085 18 1 0 -0.747525 2.115292 1.325434 19 1 0 -0.704060 -1.522260 2.135887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348053 0.000000 3 C 2.487887 1.485403 0.000000 4 C 2.940765 2.484644 1.345174 0.000000 5 H 2.641158 2.187689 3.496480 4.656830 0.000000 6 H 1.080717 2.146497 2.778008 2.706203 3.719502 7 C 2.444259 1.471918 2.523463 3.778166 1.090092 8 C 3.782828 2.525398 1.471383 2.439818 3.922254 9 H 4.021646 3.485314 2.138513 1.081201 5.611749 10 C 4.222657 2.875147 2.467399 3.673755 3.442478 11 C 3.677691 2.467134 2.870136 4.214498 2.130201 12 H 4.659599 3.497325 2.186161 2.634706 5.012601 13 H 5.308909 3.962144 3.468659 4.571567 4.305920 14 H 4.575507 3.468593 3.958303 5.301898 2.491701 15 S 2.727733 3.038215 3.432481 3.520734 4.164158 16 O 3.358889 3.420869 4.034571 4.496514 3.828550 17 O 3.203836 3.306085 3.078452 2.701877 4.976567 18 H 2.702259 2.775753 2.147191 1.081986 4.928408 19 H 1.080345 2.137661 3.485870 4.021027 2.435773 6 7 8 9 10 6 H 0.000000 7 C 3.453973 0.000000 8 C 4.225112 2.832241 0.000000 9 H 3.730508 4.661077 2.698790 0.000000 10 C 4.924570 2.439621 1.347137 4.041111 0.000000 11 C 4.602627 1.347475 2.435880 4.872929 1.457295 12 H 4.928657 3.922665 1.090546 2.432121 2.130646 13 H 6.007725 3.394932 2.134306 4.761276 1.088456 14 H 5.561963 2.133699 3.392484 5.932477 2.183623 15 S 2.803477 3.882020 4.469872 4.290077 5.014138 16 O 3.804439 3.723047 4.758954 5.260831 4.943357 17 O 2.960127 4.422943 4.102560 3.225373 4.970513 18 H 2.092238 4.223120 3.453841 1.800427 4.603614 19 H 1.801758 2.699437 4.662809 5.101783 4.877836 11 12 13 14 15 11 C 0.000000 12 H 3.440404 0.000000 13 H 2.183911 2.494518 0.000000 14 H 1.089560 4.305578 2.458600 0.000000 15 S 4.755494 5.099672 5.960806 5.595368 0.000000 16 O 4.463486 5.494769 5.785600 5.089150 1.410409 17 O 5.109624 4.461693 5.870975 6.072365 1.413893 18 H 4.920621 3.716649 5.562783 6.004738 3.281013 19 H 4.042179 5.612441 5.936143 4.761990 3.143545 16 17 18 19 16 O 0.000000 17 O 2.622599 0.000000 18 H 4.479438 2.467488 0.000000 19 H 3.499808 3.952063 3.726997 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268373 0.7408857 0.6410972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2882121627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000516 0.000267 0.000277 Rot= 1.000000 -0.000017 -0.000036 0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113414341175E-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=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000450561 0.000408600 0.000421427 2 6 0.000310963 0.000222174 0.000184880 3 6 0.000525383 0.000201295 0.000257724 4 6 0.000711287 0.000332533 0.000347594 5 1 -0.000020222 0.000010106 -0.000017066 6 1 0.000047091 0.000042859 0.000034469 7 6 -0.000027972 0.000063962 -0.000073243 8 6 0.000577219 0.000054792 0.000295061 9 1 0.000082063 0.000021950 0.000053003 10 6 0.000228443 -0.000080548 0.000041869 11 6 -0.000086045 -0.000097139 -0.000200622 12 1 0.000071370 -0.000001948 0.000045717 13 1 0.000017524 -0.000016672 0.000001987 14 1 -0.000037315 -0.000010656 -0.000035050 15 16 -0.001173764 -0.000658380 -0.000832070 16 8 -0.000214135 -0.000233785 -0.000362769 17 8 -0.001549564 -0.000334712 -0.000226173 18 1 0.000055281 0.000035097 0.000019379 19 1 0.000031831 0.000040470 0.000043884 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549564 RMS 0.000368375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006210231 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 4.51871 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461154 -0.530271 1.766800 2 6 0 0.594184 -0.286236 0.964875 3 6 0 0.909841 1.068079 0.442035 4 6 0 0.152757 2.146030 0.713696 5 1 0 1.228593 -2.379683 0.930409 6 1 0 -1.102914 0.241212 2.167802 7 6 0 1.477523 -1.388587 0.550823 8 6 0 2.085723 1.196717 -0.433258 9 1 0 0.355982 3.129550 0.313365 10 6 0 2.852988 0.139544 -0.762411 11 6 0 2.540178 -1.189748 -0.253375 12 1 0 2.302324 2.197226 -0.809205 13 1 0 3.719709 0.235613 -1.413823 14 1 0 3.195325 -2.006981 -0.553409 15 16 0 -2.138248 -0.318877 -0.396496 16 8 0 -1.819050 -1.442647 -1.186108 17 8 0 -2.043945 1.085590 -0.522749 18 1 0 -0.737426 2.121519 1.328210 19 1 0 -0.698243 -1.514358 2.144111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347729 0.000000 3 C 2.487841 1.485654 0.000000 4 C 2.940834 2.484727 1.344974 0.000000 5 H 2.641045 2.187735 3.496738 4.656873 0.000000 6 H 1.080669 2.146014 2.777258 2.705451 3.719698 7 C 2.444130 1.472041 2.523748 3.778234 1.090102 8 C 3.782767 2.525592 1.471525 2.439889 3.922359 9 H 4.021751 3.485513 2.138453 1.081146 5.611938 10 C 4.222451 2.875239 2.467526 3.673707 3.442499 11 C 3.677500 2.467258 2.870431 4.214549 2.130152 12 H 4.659598 3.497526 2.186226 2.634860 5.012709 13 H 5.308725 3.962252 3.468799 4.571562 4.305910 14 H 4.575355 3.468730 3.958577 5.301912 2.491718 15 S 2.745392 3.052963 3.452192 3.543586 4.164519 16 O 3.375793 3.433325 4.049870 4.513966 3.826986 17 O 3.218426 3.324854 3.107405 2.734746 4.982900 18 H 2.701977 2.775334 2.146749 1.081967 4.927910 19 H 1.080279 2.137580 3.485969 4.021036 2.436094 6 7 8 9 10 6 H 0.000000 7 C 3.453913 0.000000 8 C 4.224442 2.832335 0.000000 9 H 3.729586 4.661309 2.699129 0.000000 10 C 4.923986 2.439605 1.347090 4.041345 0.000000 11 C 4.602376 1.347408 2.436001 4.873217 1.457389 12 H 4.927901 3.922758 1.090537 2.432620 2.130605 13 H 6.007143 3.394888 2.134277 4.761587 1.088473 14 H 5.561854 2.133679 3.392540 5.932716 2.183677 15 S 2.821567 3.887865 4.487796 4.314712 5.025583 16 O 3.820595 3.726560 4.772869 5.280546 4.950837 17 O 2.972807 4.435633 4.132132 3.261366 4.993234 18 H 2.091423 4.222697 3.453723 1.800438 4.603259 19 H 1.801762 2.699693 4.662963 5.101853 4.877961 11 12 13 14 15 11 C 0.000000 12 H 3.440511 0.000000 13 H 2.183939 2.494488 0.000000 14 H 1.089544 4.305605 2.458560 0.000000 15 S 4.760943 5.120527 5.971439 5.596546 0.000000 16 O 4.465067 5.511485 5.791914 5.085543 1.410047 17 O 5.124833 4.495314 5.893741 6.083986 1.413280 18 H 4.920222 3.716767 5.562503 6.004292 3.300370 19 H 4.042361 5.612605 5.936295 4.762264 3.155546 16 17 18 19 16 O 0.000000 17 O 2.623471 0.000000 18 H 4.493883 2.491222 0.000000 19 H 3.514500 3.960150 3.726504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220339 0.7365188 0.6376899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9153257634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000521 0.000271 0.000262 Rot= 1.000000 -0.000016 -0.000031 0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115184850994E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394780 0.000376814 0.000352745 2 6 0.000277320 0.000205190 0.000151377 3 6 0.000483727 0.000185212 0.000224413 4 6 0.000646322 0.000303221 0.000289722 5 1 -0.000020733 0.000010491 -0.000018415 6 1 0.000043273 0.000039605 0.000030796 7 6 -0.000038654 0.000060428 -0.000082133 8 6 0.000544411 0.000048966 0.000276333 9 1 0.000074077 0.000019455 0.000044494 10 6 0.000229307 -0.000072397 0.000060464 11 6 -0.000073513 -0.000084530 -0.000176846 12 1 0.000067030 -0.000003383 0.000043297 13 1 0.000018974 -0.000015277 0.000005376 14 1 -0.000034065 -0.000008469 -0.000030732 15 16 -0.001074274 -0.000616238 -0.000702068 16 8 -0.000195265 -0.000195082 -0.000343330 17 8 -0.001419997 -0.000323979 -0.000177493 18 1 0.000050920 0.000032903 0.000016161 19 1 0.000026359 0.000037071 0.000035839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419997 RMS 0.000334350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006623146 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 4.78453 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453925 -0.523250 1.773195 2 6 0 0.599004 -0.282372 0.967640 3 6 0 0.918629 1.071756 0.446109 4 6 0 0.164866 2.151527 0.718912 5 1 0 1.223851 -2.378613 0.926238 6 1 0 -1.094088 0.249993 2.173253 7 6 0 1.476800 -1.387592 0.549090 8 6 0 2.095792 1.197874 -0.428044 9 1 0 0.372515 3.135529 0.322189 10 6 0 2.857668 0.138126 -0.761241 11 6 0 2.538822 -1.191465 -0.256510 12 1 0 2.317437 2.198699 -0.800164 13 1 0 3.724683 0.232243 -1.412575 14 1 0 3.189264 -2.010932 -0.560606 15 16 0 -2.145726 -0.323423 -0.401156 16 8 0 -1.821759 -1.445292 -1.190956 17 8 0 -2.063669 1.081475 -0.525018 18 1 0 -0.727218 2.127966 1.330673 19 1 0 -0.692946 -1.506420 2.151505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347443 0.000000 3 C 2.487792 1.485873 0.000000 4 C 2.940892 2.484795 1.344800 0.000000 5 H 2.640955 2.187778 3.496960 4.656887 0.000000 6 H 1.080629 2.145571 2.776572 2.704792 3.719873 7 C 2.444017 1.472148 2.523995 3.778277 1.090112 8 C 3.782695 2.525755 1.471653 2.439967 3.922450 9 H 4.021827 3.485679 2.138401 1.081096 5.612077 10 C 4.222255 2.875311 2.467636 3.673666 3.442516 11 C 3.677329 2.467364 2.870690 4.214583 2.130108 12 H 4.659574 3.497693 2.186289 2.635029 5.012801 13 H 5.308547 3.962338 3.468923 4.571563 4.305900 14 H 4.575221 3.468847 3.958815 5.301907 2.491734 15 S 2.762232 3.067382 3.471981 3.566338 4.164112 16 O 3.392244 3.445578 4.065124 4.531156 3.824832 17 O 3.232368 3.343342 3.136444 2.767442 4.988601 18 H 2.701752 2.774958 2.146357 1.081952 4.927423 19 H 1.080218 2.137513 3.486049 4.021037 2.436414 6 7 8 9 10 6 H 0.000000 7 C 3.453846 0.000000 8 C 4.223808 2.832416 0.000000 9 H 3.728764 4.661498 2.699452 0.000000 10 C 4.923428 2.439587 1.347049 4.041563 0.000000 11 C 4.602128 1.347349 2.436111 4.873464 1.457473 12 H 4.927186 3.922837 1.090528 2.433115 2.130569 13 H 6.006582 3.394846 2.134252 4.761882 1.088490 14 H 5.561732 2.133661 3.392593 5.932914 2.183727 15 S 2.839425 3.893343 4.506168 4.339253 5.037523 16 O 3.836847 3.729823 4.787021 5.299846 4.958720 17 O 2.985317 4.448024 4.162219 3.297255 5.016499 18 H 2.090770 4.222288 3.453628 1.800454 4.602931 19 H 1.801770 2.699935 4.663082 5.101891 4.878061 11 12 13 14 15 11 C 0.000000 12 H 3.440608 0.000000 13 H 2.183964 2.494462 0.000000 14 H 1.089530 4.305632 2.458528 0.000000 15 S 4.766488 5.141997 5.982762 5.597788 0.000000 16 O 4.466798 5.528502 5.798815 5.082090 1.409726 17 O 5.140162 4.529678 5.917261 6.095699 1.412733 18 H 4.919836 3.716906 5.562248 6.003853 3.319745 19 H 4.042531 5.612723 5.936418 4.762523 3.166406 16 17 18 19 16 O 0.000000 17 O 2.624222 0.000000 18 H 4.508304 2.514922 0.000000 19 H 3.528456 3.967348 3.726084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176487 0.7321742 0.6342355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5491068753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000524 0.000276 0.000248 Rot= 1.000000 -0.000014 -0.000026 0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116794605169E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346021 0.000347013 0.000293717 2 6 0.000246497 0.000188949 0.000121529 3 6 0.000444504 0.000170113 0.000194157 4 6 0.000587090 0.000276365 0.000239586 5 1 -0.000020930 0.000010998 -0.000019564 6 1 0.000039782 0.000036398 0.000027303 7 6 -0.000047195 0.000056971 -0.000089331 8 6 0.000512236 0.000043677 0.000258457 9 1 0.000066968 0.000017155 0.000037418 10 6 0.000228801 -0.000065465 0.000076038 11 6 -0.000061456 -0.000072892 -0.000155184 12 1 0.000062730 -0.000004693 0.000040951 13 1 0.000020033 -0.000014079 0.000008291 14 1 -0.000030868 -0.000006514 -0.000026833 15 16 -0.000983140 -0.000574217 -0.000591688 16 8 -0.000178699 -0.000161899 -0.000322590 17 8 -0.001300900 -0.000312607 -0.000134286 18 1 0.000046766 0.000030694 0.000012974 19 1 0.000021759 0.000034033 0.000029057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300900 RMS 0.000303827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007142293 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 5.05034 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446982 -0.516155 1.779053 2 6 0 0.603707 -0.278451 0.970064 3 6 0 0.927498 1.075449 0.449972 4 6 0 0.176935 2.157041 0.723633 5 1 0 1.218590 -2.377523 0.921462 6 1 0 -1.085221 0.258906 2.178579 7 6 0 1.475851 -1.386566 0.547049 8 6 0 2.106189 1.199026 -0.422679 9 1 0 0.388971 3.141418 0.330300 10 6 0 2.862777 0.136734 -0.759659 11 6 0 2.537573 -1.193131 -0.259511 12 1 0 2.333040 2.200129 -0.790864 13 1 0 3.730361 0.228903 -1.410541 14 1 0 3.183315 -2.014827 -0.567538 15 16 0 -2.153248 -0.328100 -0.405461 16 8 0 -1.824484 -1.447723 -1.195954 17 8 0 -2.083518 1.077187 -0.526865 18 1 0 -0.716972 2.134594 1.332747 19 1 0 -0.688146 -1.498456 2.158101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347188 0.000000 3 C 2.487741 1.486063 0.000000 4 C 2.940946 2.484851 1.344647 0.000000 5 H 2.640887 2.187818 3.497150 4.656872 0.000000 6 H 1.080597 2.145166 2.775943 2.704222 3.720033 7 C 2.443918 1.472242 2.524210 3.778296 1.090121 8 C 3.782612 2.525891 1.471769 2.440050 3.922531 9 H 4.021883 3.485816 2.138355 1.081050 5.612170 10 C 4.222065 2.875364 2.467731 3.673628 3.442530 11 C 3.677174 2.467454 2.870917 4.214598 2.130070 12 H 4.659528 3.497831 2.186351 2.635213 5.012880 13 H 5.308373 3.962405 3.469033 4.571570 4.305890 14 H 4.575103 3.468948 3.959020 5.301879 2.491749 15 S 2.778275 3.081451 3.491806 3.588946 4.162950 16 O 3.408224 3.457592 4.080302 4.548056 3.822077 17 O 3.245650 3.361507 3.165506 2.799907 4.993655 18 H 2.701584 2.774620 2.146010 1.081939 4.926942 19 H 1.080162 2.137458 3.486114 4.021035 2.436735 6 7 8 9 10 6 H 0.000000 7 C 3.453774 0.000000 8 C 4.223205 2.832487 0.000000 9 H 3.728035 4.661645 2.699760 0.000000 10 C 4.922891 2.439568 1.347013 4.041764 0.000000 11 C 4.601883 1.347297 2.436213 4.873673 1.457549 12 H 4.926504 3.922903 1.090518 2.433607 2.130539 13 H 6.006039 3.394807 2.134232 4.762160 1.088506 14 H 5.561602 2.133647 3.392644 5.933071 2.183774 15 S 2.857013 3.898459 4.524954 4.363689 5.049954 16 O 3.853124 3.732828 4.801397 5.318745 4.967018 17 O 2.997600 4.460098 4.192772 3.333014 5.040285 18 H 2.090273 4.221891 3.453555 1.800473 4.602631 19 H 1.801780 2.700165 4.663168 5.101908 4.878137 11 12 13 14 15 11 C 0.000000 12 H 3.440696 0.000000 13 H 2.183987 2.494442 0.000000 14 H 1.089517 4.305659 2.458503 0.000000 15 S 4.772146 5.164035 5.994772 5.599127 0.000000 16 O 4.468700 5.545803 5.806326 5.078834 1.409439 17 O 5.155609 4.564721 5.941520 6.107514 1.412244 18 H 4.919461 3.717068 5.562019 6.003417 3.339030 19 H 4.042688 5.612797 5.936512 4.762767 3.176178 16 17 18 19 16 O 0.000000 17 O 2.624871 0.000000 18 H 4.522600 2.538448 0.000000 19 H 3.541683 3.973668 3.725733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136866 0.7278557 0.6307390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1899531485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 -0.000021 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118259795677E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303414 0.000319071 0.000243104 2 6 0.000218669 0.000173549 0.000095411 3 6 0.000407880 0.000155937 0.000167010 4 6 0.000532590 0.000251551 0.000195750 5 1 -0.000020799 0.000011618 -0.000020486 6 1 0.000036588 0.000033260 0.000023999 7 6 -0.000053498 0.000053677 -0.000094758 8 6 0.000481106 0.000038917 0.000241834 9 1 0.000060540 0.000015027 0.000031456 10 6 0.000226827 -0.000059586 0.000088700 11 6 -0.000050244 -0.000062250 -0.000135790 12 1 0.000058532 -0.000005894 0.000038767 13 1 0.000020693 -0.000013059 0.000010761 14 1 -0.000027815 -0.000004768 -0.000023378 15 16 -0.000899988 -0.000532766 -0.000498240 16 8 -0.000164204 -0.000133361 -0.000301206 17 8 -0.001190988 -0.000300704 -0.000096096 18 1 0.000042795 0.000028477 0.000009821 19 1 0.000017902 0.000031303 0.000023340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190988 RMS 0.000276376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007785015 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 5.31616 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440316 -0.509005 1.784382 2 6 0 0.608286 -0.274483 0.972142 3 6 0 0.936426 1.079150 0.453612 4 6 0 0.188934 2.162557 0.727840 5 1 0 1.212831 -2.376411 0.916085 6 1 0 -1.076339 0.267925 2.183743 7 6 0 1.474690 -1.385509 0.544699 8 6 0 2.116902 1.200169 -0.417161 9 1 0 0.405334 3.147215 0.337717 10 6 0 2.868316 0.135368 -0.757661 11 6 0 2.536446 -1.194744 -0.262372 12 1 0 2.349114 2.201513 -0.781299 13 1 0 3.736743 0.225596 -1.407715 14 1 0 3.177509 -2.018652 -0.574198 15 16 0 -2.160811 -0.332888 -0.409430 16 8 0 -1.827232 -1.449946 -1.201076 17 8 0 -2.103459 1.072738 -0.528268 18 1 0 -0.706763 2.141358 1.334344 19 1 0 -0.683816 -1.490478 2.163930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346960 0.000000 3 C 2.487691 1.486228 0.000000 4 C 2.941000 2.484896 1.344514 0.000000 5 H 2.640841 2.187857 3.497311 4.656827 0.000000 6 H 1.080571 2.144795 2.775367 2.703738 3.720184 7 C 2.443833 1.472325 2.524394 3.778291 1.090130 8 C 3.782517 2.526002 1.471875 2.440140 3.922603 9 H 4.021928 3.485930 2.138313 1.081007 5.612219 10 C 4.221877 2.875401 2.467813 3.673594 3.442541 11 C 3.677031 2.467531 2.871114 4.214595 2.130036 12 H 4.659458 3.497942 2.186410 2.635412 5.012947 13 H 5.308196 3.962454 3.469130 4.571582 4.305882 14 H 4.574997 3.469034 3.959195 5.301829 2.491765 15 S 2.793551 3.095165 3.511633 3.611361 4.161062 16 O 3.423721 3.469342 4.095378 4.564628 3.818729 17 O 3.258267 3.379319 3.194531 2.832063 4.998056 18 H 2.701472 2.774317 2.145704 1.081929 4.926461 19 H 1.080111 2.137412 3.486167 4.021034 2.437060 6 7 8 9 10 6 H 0.000000 7 C 3.453702 0.000000 8 C 4.222626 2.832550 0.000000 9 H 3.727396 4.661753 2.700054 0.000000 10 C 4.922370 2.439550 1.346983 4.041949 0.000000 11 C 4.601641 1.347250 2.436306 4.873844 1.457617 12 H 4.925847 3.922960 1.090509 2.434097 2.130513 13 H 6.005507 3.394770 2.134215 4.762423 1.088521 14 H 5.561465 2.133634 3.392691 5.933188 2.183818 15 S 2.874300 3.903234 4.544134 4.387988 5.062869 16 O 3.869357 3.735581 4.815997 5.337239 4.975742 17 O 3.009602 4.471843 4.223746 3.368595 5.064566 18 H 2.089932 4.221500 3.453505 1.800493 4.602355 19 H 1.801791 2.700384 4.663222 5.101912 4.878187 11 12 13 14 15 11 C 0.000000 12 H 3.440777 0.000000 13 H 2.184008 2.494426 0.000000 14 H 1.089505 4.305685 2.458484 0.000000 15 S 4.777933 5.186607 6.007463 5.600590 0.000000 16 O 4.470792 5.563383 5.814461 5.075809 1.409184 17 O 5.171160 4.600388 5.966492 6.119430 1.411806 18 H 4.919095 3.717250 5.561814 6.002982 3.358108 19 H 4.042832 5.612828 5.936573 4.762997 3.184919 16 17 18 19 16 O 0.000000 17 O 2.625435 0.000000 18 H 4.536659 2.561647 0.000000 19 H 3.554196 3.979120 3.725449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101516 0.7235659 0.6272056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8382055468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000531 0.000282 0.000218 Rot= 1.000000 -0.000011 -0.000016 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119594550274E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266196 0.000292846 0.000199814 2 6 0.000193813 0.000158997 0.000072863 3 6 0.000373834 0.000142601 0.000142814 4 6 0.000482047 0.000228478 0.000157047 5 1 -0.000020357 0.000012330 -0.000021169 6 1 0.000033663 0.000030211 0.000020920 7 6 -0.000057645 0.000050579 -0.000098511 8 6 0.000451252 0.000034661 0.000226648 9 1 0.000054656 0.000013053 0.000026366 10 6 0.000223460 -0.000054592 0.000098733 11 6 -0.000040057 -0.000052559 -0.000118645 12 1 0.000054478 -0.000007011 0.000036795 13 1 0.000020966 -0.000012192 0.000012831 14 1 -0.000024962 -0.000003203 -0.000020354 15 16 -0.000824328 -0.000492269 -0.000419177 16 8 -0.000151554 -0.000108675 -0.000279734 17 8 -0.001089131 -0.000288358 -0.000062464 18 1 0.000038988 0.000026268 0.000006692 19 1 0.000014683 0.000028835 0.000018531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089131 RMS 0.000251602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008567246 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 5.58197 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433916 -0.501817 1.789195 2 6 0 0.612737 -0.270482 0.973871 3 6 0 0.945395 1.082849 0.457021 4 6 0 0.200825 2.168056 0.731505 5 1 0 1.206607 -2.375270 0.910116 6 1 0 -1.067463 0.277022 2.188719 7 6 0 1.473332 -1.384420 0.542046 8 6 0 2.127925 1.201302 -0.411479 9 1 0 0.421577 3.152911 0.344440 10 6 0 2.874282 0.134030 -0.755244 11 6 0 2.535455 -1.196301 -0.265095 12 1 0 2.365646 2.202851 -0.771446 13 1 0 3.743824 0.222325 -1.404096 14 1 0 3.171870 -2.022398 -0.580588 15 16 0 -2.168415 -0.337767 -0.413078 16 8 0 -1.830014 -1.451965 -1.206299 17 8 0 -2.123456 1.068141 -0.529203 18 1 0 -0.696681 2.148210 1.335362 19 1 0 -0.679926 -1.482501 2.169027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346756 0.000000 3 C 2.487640 1.486372 0.000000 4 C 2.941058 2.484931 1.344396 0.000000 5 H 2.640818 2.187894 3.497444 4.656749 0.000000 6 H 1.080551 2.144455 2.774840 2.703338 3.720332 7 C 2.443760 1.472397 2.524552 3.778261 1.090139 8 C 3.782408 2.526092 1.471972 2.440234 3.922666 9 H 4.021968 3.486022 2.138274 1.080967 5.612223 10 C 4.221687 2.875423 2.467883 3.673562 3.442551 11 C 3.676898 2.467595 2.871283 4.214571 2.130007 12 H 4.659362 3.498028 2.186469 2.635625 5.013005 13 H 5.308013 3.962486 3.469216 4.571598 4.305874 14 H 4.574902 3.469108 3.959341 5.301754 2.491781 15 S 2.808097 3.108530 3.531436 3.633527 4.158489 16 O 3.438728 3.480814 4.110330 4.580823 3.814809 17 O 3.270211 3.396747 3.223461 2.863823 5.001803 18 H 2.701416 2.774044 2.145435 1.081921 4.925973 19 H 1.080063 2.137374 3.486210 4.021040 2.437396 6 7 8 9 10 6 H 0.000000 7 C 3.453630 0.000000 8 C 4.222065 2.832607 0.000000 9 H 3.726841 4.661825 2.700336 0.000000 10 C 4.921861 2.439531 1.346957 4.042117 0.000000 11 C 4.601402 1.347209 2.436393 4.873978 1.457680 12 H 4.925204 3.923009 1.090499 2.434588 2.130491 13 H 6.004981 3.394736 2.134201 4.762671 1.088535 14 H 5.561325 2.133624 3.392736 5.933263 2.183860 15 S 2.891264 3.907693 4.563691 4.412112 5.076265 16 O 3.885489 3.738097 4.830823 5.355310 4.984900 17 O 3.021273 4.483248 4.255095 3.403927 5.089307 18 H 2.089747 4.221111 3.453475 1.800514 4.602100 19 H 1.801803 2.700594 4.663244 5.101909 4.878210 11 12 13 14 15 11 C 0.000000 12 H 3.440851 0.000000 13 H 2.184027 2.494415 0.000000 14 H 1.089493 4.305712 2.458471 0.000000 15 S 4.783866 5.209691 6.020830 5.602203 0.000000 16 O 4.473092 5.581249 5.823233 5.073041 1.408954 17 O 5.186801 4.636624 5.992147 6.131439 1.411412 18 H 4.918731 3.717455 5.561631 6.002542 3.376852 19 H 4.042962 5.612817 5.936599 4.763213 3.192693 16 17 18 19 16 O 0.000000 17 O 2.625929 0.000000 18 H 4.550357 2.584345 0.000000 19 H 3.566015 3.983717 3.725230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070468 0.7193064 0.6236401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4941571942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000533 0.000284 0.000202 Rot= 1.000000 -0.000009 -0.000010 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120811180086E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233733 0.000268208 0.000162896 2 6 0.000171759 0.000145283 0.000053607 3 6 0.000342256 0.000130054 0.000121291 4 6 0.000434865 0.000206907 0.000122513 5 1 -0.000019642 0.000013106 -0.000021642 6 1 0.000030981 0.000027274 0.000018084 7 6 -0.000059841 0.000047650 -0.000100807 8 6 0.000422767 0.000030855 0.000212931 9 1 0.000049214 0.000011222 0.000021964 10 6 0.000218867 -0.000050310 0.000106500 11 6 -0.000030920 -0.000043746 -0.000103579 12 1 0.000050571 -0.000008081 0.000035058 13 1 0.000020895 -0.000011458 0.000014566 14 1 -0.000022326 -0.000001791 -0.000017728 15 16 -0.000755566 -0.000453067 -0.000352231 16 8 -0.000140554 -0.000087149 -0.000258582 17 8 -0.000994428 -0.000275627 -0.000032930 18 1 0.000035357 0.000024080 0.000003595 19 1 0.000012011 0.000026590 0.000014495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994428 RMS 0.000229167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009514942 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 5.84779 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427766 -0.494611 1.793507 2 6 0 0.617061 -0.266460 0.975254 3 6 0 0.954388 1.086537 0.460192 4 6 0 0.212561 2.173514 0.734587 5 1 0 1.199950 -2.374098 0.903565 6 1 0 -1.058610 0.286167 2.193482 7 6 0 1.471798 -1.383301 0.539094 8 6 0 2.139255 1.202424 -0.405615 9 1 0 0.437658 3.158494 0.350456 10 6 0 2.880675 0.132722 -0.752404 11 6 0 2.534612 -1.197798 -0.267683 12 1 0 2.382630 2.204144 -0.761272 13 1 0 3.751603 0.219092 -1.399678 14 1 0 3.166414 -2.026057 -0.586720 15 16 0 -2.176065 -0.342721 -0.416423 16 8 0 -1.832841 -1.453780 -1.211604 17 8 0 -2.143469 1.063409 -0.529646 18 1 0 -0.686818 2.155099 1.335686 19 1 0 -0.676443 -1.474539 2.173427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346572 0.000000 3 C 2.487590 1.486498 0.000000 4 C 2.941126 2.484957 1.344292 0.000000 5 H 2.640819 2.187930 3.497552 4.656637 0.000000 6 H 1.080536 2.144143 2.774355 2.703023 3.720482 7 C 2.443699 1.472462 2.524685 3.778204 1.090146 8 C 3.782283 2.526162 1.472061 2.440333 3.922723 9 H 4.022006 3.486096 2.138237 1.080931 5.612182 10 C 4.221492 2.875430 2.467942 3.673529 3.442559 11 C 3.676772 2.467647 2.871427 4.214523 2.129982 12 H 4.659238 3.498090 2.186526 2.635855 5.013054 13 H 5.307817 3.962501 3.469292 4.571616 4.305867 14 H 4.574816 3.469171 3.959460 5.301650 2.491799 15 S 2.821951 3.121559 3.551192 3.655379 4.155279 16 O 3.453249 3.492005 4.125137 4.596585 3.810347 17 O 3.281479 3.413766 3.252235 2.895081 5.004898 18 H 2.701420 2.773799 2.145197 1.081916 4.925469 19 H 1.080018 2.137342 3.486243 4.021055 2.437746 6 7 8 9 10 6 H 0.000000 7 C 3.453561 0.000000 8 C 4.221514 2.832658 0.000000 9 H 3.726370 4.661859 2.700608 0.000000 10 C 4.921358 2.439514 1.346934 4.042268 0.000000 11 C 4.601166 1.347172 2.436473 4.874073 1.457737 12 H 4.924565 3.923051 1.090489 2.435085 2.130474 13 H 6.004452 3.394703 2.134190 4.762906 1.088548 14 H 5.561181 2.133616 3.392778 5.933294 2.183900 15 S 2.907887 3.911870 4.583620 4.436007 5.090143 16 O 3.901469 3.740395 4.845884 5.372920 4.994506 17 O 3.032565 4.494302 4.286774 3.438921 5.114472 18 H 2.089726 4.220717 3.453463 1.800535 4.601863 19 H 1.801815 2.700798 4.663234 5.101906 4.878203 11 12 13 14 15 11 C 0.000000 12 H 3.440921 0.000000 13 H 2.184046 2.494410 0.000000 14 H 1.089482 4.305738 2.458463 0.000000 15 S 4.789964 5.233273 6.034871 5.603990 0.000000 16 O 4.475618 5.599412 5.832657 5.070555 1.408747 17 O 5.202511 4.673382 6.018446 6.143526 1.411058 18 H 4.918365 3.717681 5.561467 6.002092 3.395121 19 H 4.043078 5.612762 5.936586 4.763417 3.199563 16 17 18 19 16 O 0.000000 17 O 2.626366 0.000000 18 H 4.563559 2.606354 0.000000 19 H 3.577167 3.987474 3.725076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5043767 0.7150777 0.6200474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1580737651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000534 0.000284 0.000185 Rot= 1.000000 -0.000008 -0.000005 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121920475993E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205475 0.000245054 0.000131533 2 6 0.000152264 0.000132334 0.000037257 3 6 0.000312973 0.000118250 0.000102107 4 6 0.000390633 0.000186659 0.000091412 5 1 -0.000018695 0.000013930 -0.000021942 6 1 0.000028528 0.000024464 0.000015498 7 6 -0.000060365 0.000044863 -0.000101907 8 6 0.000395658 0.000027470 0.000200633 9 1 0.000044136 0.000009523 0.000018108 10 6 0.000213298 -0.000046647 0.000112416 11 6 -0.000022760 -0.000035698 -0.000090383 12 1 0.000046812 -0.000009127 0.000033557 13 1 0.000020525 -0.000010837 0.000016034 14 1 -0.000019905 -0.000000509 -0.000015454 15 16 -0.000693101 -0.000415393 -0.000295402 16 8 -0.000131029 -0.000068240 -0.000238079 17 8 -0.000906181 -0.000262558 -0.000007044 18 1 0.000031924 0.000021929 0.000000532 19 1 0.000009811 0.000024534 0.000011125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906181 RMS 0.000208786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010653552 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.11360 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421850 -0.487407 1.797334 2 6 0 0.621263 -0.262427 0.976294 3 6 0 0.963386 1.090201 0.463117 4 6 0 0.224090 2.178907 0.737037 5 1 0 1.192897 -2.372890 0.896438 6 1 0 -1.049789 0.295330 2.198018 7 6 0 1.470108 -1.382152 0.535847 8 6 0 2.150890 1.203536 -0.399550 9 1 0 0.453524 3.163946 0.355729 10 6 0 2.887497 0.131445 -0.749135 11 6 0 2.533927 -1.199233 -0.270140 12 1 0 2.400066 2.205396 -0.750734 13 1 0 3.760080 0.215904 -1.394450 14 1 0 3.161161 -2.029619 -0.592609 15 16 0 -2.183766 -0.347730 -0.419478 16 8 0 -1.835728 -1.455388 -1.216976 17 8 0 -2.163455 1.058559 -0.529571 18 1 0 -0.677277 2.161973 1.335188 19 1 0 -0.673330 -1.466607 2.177166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346405 0.000000 3 C 2.487541 1.486608 0.000000 4 C 2.941207 2.484976 1.344199 0.000000 5 H 2.640846 2.187966 3.497634 4.656485 0.000000 6 H 1.080525 2.143856 2.773910 2.702794 3.720639 7 C 2.443650 1.472520 2.524794 3.778118 1.090154 8 C 3.782139 2.526213 1.472143 2.440438 3.922775 9 H 4.022050 3.486154 2.138203 1.080897 5.612094 10 C 4.221287 2.875423 2.467989 3.673492 3.442568 11 C 3.676651 2.467688 2.871545 4.214449 2.129962 12 H 4.659083 3.498131 2.186583 2.636102 5.013097 13 H 5.307605 3.962499 3.469358 4.571634 4.305863 14 H 4.574737 3.469223 3.959552 5.301512 2.491819 15 S 2.835157 3.134269 3.570881 3.676845 4.151477 16 O 3.467291 3.502912 4.139780 4.611845 3.805378 17 O 3.292064 3.430348 3.280788 2.925721 5.007339 18 H 2.701488 2.773577 2.144989 1.081913 4.924941 19 H 1.079976 2.137315 3.486269 4.021083 2.438117 6 7 8 9 10 6 H 0.000000 7 C 3.453497 0.000000 8 C 4.220965 2.832704 0.000000 9 H 3.725981 4.661855 2.700871 0.000000 10 C 4.920853 2.439497 1.346914 4.042402 0.000000 11 C 4.600929 1.347139 2.436547 4.874128 1.457790 12 H 4.923921 3.923087 1.090478 2.435592 2.130461 13 H 6.003913 3.394672 2.134182 4.763128 1.088561 14 H 5.561034 2.133609 3.392817 5.933276 2.183939 15 S 2.924161 3.915798 4.603918 4.459609 5.104507 16 O 3.917257 3.742500 4.861191 5.390021 5.004575 17 O 3.043438 4.504994 4.318737 3.473470 5.140026 18 H 2.089880 4.220312 3.453469 1.800556 4.601637 19 H 1.801827 2.700998 4.663191 5.101907 4.878166 11 12 13 14 15 11 C 0.000000 12 H 3.440986 0.000000 13 H 2.184064 2.494410 0.000000 14 H 1.089472 4.305766 2.458460 0.000000 15 S 4.796247 5.257347 6.049592 5.605977 0.000000 16 O 4.478393 5.617889 5.842755 5.068381 1.408560 17 O 5.218269 4.710613 6.045357 6.155677 1.410738 18 H 4.917989 3.717929 5.561317 6.001621 3.412766 19 H 4.043179 5.612662 5.936532 4.763608 3.205598 16 17 18 19 16 O 0.000000 17 O 2.626758 0.000000 18 H 4.576118 2.627465 0.000000 19 H 3.587687 3.990409 3.724989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021474 0.7108800 0.6164321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8302204595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000535 0.000284 0.000167 Rot= 1.000000 -0.000005 0.000001 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122932013950E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180949 0.000223291 0.000104998 2 6 0.000135053 0.000120102 0.000023422 3 6 0.000285810 0.000107175 0.000084930 4 6 0.000349046 0.000167587 0.000063159 5 1 -0.000017563 0.000014793 -0.000022113 6 1 0.000026293 0.000021791 0.000013171 7 6 -0.000059494 0.000042167 -0.000102100 8 6 0.000369875 0.000024474 0.000189667 9 1 0.000039376 0.000007953 0.000014696 10 6 0.000207032 -0.000043501 0.000116879 11 6 -0.000015464 -0.000028329 -0.000078795 12 1 0.000043185 -0.000010177 0.000032281 13 1 0.000019898 -0.000010321 0.000017302 14 1 -0.000017680 0.000000665 -0.000013484 15 16 -0.000636341 -0.000379428 -0.000246995 16 8 -0.000122824 -0.000051495 -0.000218446 17 8 -0.000823892 -0.000249212 0.000015610 18 1 0.000028722 0.000019824 -0.000002502 19 1 0.000008018 0.000022641 0.000008321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823892 RMS 0.000190235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012015987 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.37941 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416147 -0.480227 1.800695 2 6 0 0.625346 -0.258400 0.976993 3 6 0 0.972371 1.093831 0.465785 4 6 0 0.235351 2.184206 0.738791 5 1 0 1.185481 -2.371648 0.888734 6 1 0 -1.041005 0.304481 2.202319 7 6 0 1.468283 -1.380976 0.532305 8 6 0 2.162830 1.204636 -0.393260 9 1 0 0.469110 3.169246 0.360212 10 6 0 2.894753 0.130204 -0.745422 11 6 0 2.533417 -1.200603 -0.272469 12 1 0 2.417954 2.206610 -0.739786 13 1 0 3.769263 0.212769 -1.388389 14 1 0 3.156133 -2.033075 -0.598268 15 16 0 -2.191526 -0.352776 -0.422252 16 8 0 -1.838692 -1.456780 -1.222403 17 8 0 -2.183368 1.053608 -0.528950 18 1 0 -0.668167 2.168776 1.333728 19 1 0 -0.670546 -1.458724 2.180281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346254 0.000000 3 C 2.487493 1.486704 0.000000 4 C 2.941308 2.484987 1.344116 0.000000 5 H 2.640901 2.188003 3.497691 4.656289 0.000000 6 H 1.080516 2.143592 2.773500 2.702659 3.720808 7 C 2.443612 1.472572 2.524881 3.778000 1.090160 8 C 3.781973 2.526247 1.472219 2.440547 3.922821 9 H 4.022104 3.486199 2.138169 1.080865 5.611954 10 C 4.221066 2.875402 2.468026 3.673449 3.442578 11 C 3.676531 2.467719 2.871639 4.214343 2.129946 12 H 4.658891 3.498149 2.186639 2.636370 5.013134 13 H 5.307368 3.962480 3.469415 4.571651 4.305860 14 H 4.574663 3.469265 3.959617 5.301335 2.491842 15 S 2.847755 3.146675 3.590476 3.697841 4.147132 16 O 3.480864 3.513537 4.154235 4.626523 3.799935 17 O 3.301963 3.446462 3.309048 2.955608 5.009126 18 H 2.701627 2.773378 2.144807 1.081912 4.924376 19 H 1.079936 2.137292 3.486288 4.021129 2.438516 6 7 8 9 10 6 H 0.000000 7 C 3.453439 0.000000 8 C 4.220410 2.832747 0.000000 9 H 3.725678 4.661811 2.701129 0.000000 10 C 4.920340 2.439482 1.346898 4.042517 0.000000 11 C 4.600690 1.347110 2.436617 4.874139 1.457840 12 H 4.923258 3.923119 1.090468 2.436115 2.130452 13 H 6.003355 3.394643 2.134176 4.763336 1.088573 14 H 5.560883 2.133604 3.392853 5.933204 2.183976 15 S 2.940078 3.919513 4.624585 4.482842 5.119369 16 O 3.932819 3.744440 4.876760 5.406546 5.015130 17 O 3.053852 4.515309 4.350937 3.507445 5.165931 18 H 2.090228 4.219887 3.453491 1.800576 4.601418 19 H 1.801837 2.701196 4.663113 5.101918 4.878093 11 12 13 14 15 11 C 0.000000 12 H 3.441049 0.000000 13 H 2.184082 2.494418 0.000000 14 H 1.089463 4.305794 2.458462 0.000000 15 S 4.802742 5.281911 6.065003 5.608194 0.000000 16 O 4.481443 5.636699 5.853555 5.066550 1.408389 17 O 5.234052 4.748266 6.072846 6.167875 1.410449 18 H 4.917594 3.718203 5.561176 6.001119 3.429623 19 H 4.043265 5.612512 5.936430 4.763789 3.210869 16 17 18 19 16 O 0.000000 17 O 2.627114 0.000000 18 H 4.587875 2.647452 0.000000 19 H 3.597614 3.992539 3.724972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003681 0.7067133 0.6127991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5108949175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000535 0.000282 0.000148 Rot= 1.000000 -0.000003 0.000006 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123854440038E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159739 0.000202851 0.000082633 2 6 0.000119861 0.000108536 0.000011742 3 6 0.000260586 0.000096851 0.000069445 4 6 0.000309909 0.000149541 0.000037287 5 1 -0.000016281 0.000015690 -0.000022200 6 1 0.000024262 0.000019259 0.000011088 7 6 -0.000057490 0.000039531 -0.000101652 8 6 0.000345356 0.000021856 0.000179944 9 1 0.000034901 0.000006509 0.000011650 10 6 0.000200341 -0.000040829 0.000120250 11 6 -0.000008900 -0.000021543 -0.000068571 12 1 0.000039676 -0.000011243 0.000031221 13 1 0.000019054 -0.000009900 0.000018441 14 1 -0.000015632 0.000001738 -0.000011782 15 16 -0.000584740 -0.000345331 -0.000205603 16 8 -0.000115815 -0.000036544 -0.000199821 17 8 -0.000747212 -0.000235633 0.000035420 18 1 0.000025805 0.000017774 -0.000005505 19 1 0.000006578 0.000020887 0.000006013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747212 RMS 0.000173338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013634758 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.64522 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410636 -0.473094 1.803608 2 6 0 0.629315 -0.254394 0.977351 3 6 0 0.981317 1.097410 0.468179 4 6 0 0.246275 2.189379 0.739775 5 1 0 1.177736 -2.370372 0.880446 6 1 0 -1.032258 0.313585 2.206379 7 6 0 1.466344 -1.379779 0.528466 8 6 0 2.175075 1.205725 -0.386718 9 1 0 0.484338 3.174366 0.363839 10 6 0 2.902453 0.129005 -0.741246 11 6 0 2.533098 -1.201905 -0.274672 12 1 0 2.436293 2.207789 -0.728375 13 1 0 3.779169 0.209699 -1.381459 14 1 0 3.151354 -2.036414 -0.603709 15 16 0 -2.199350 -0.357840 -0.424752 16 8 0 -1.841750 -1.457946 -1.227875 17 8 0 -2.203156 1.048575 -0.527750 18 1 0 -0.659606 2.175448 1.331152 19 1 0 -0.668046 -1.450911 2.182811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346116 0.000000 3 C 2.487446 1.486787 0.000000 4 C 2.941434 2.484992 1.344041 0.000000 5 H 2.640988 2.188040 3.497722 4.656043 0.000000 6 H 1.080511 2.143347 2.773122 2.702624 3.720994 7 C 2.443587 1.472619 2.524945 3.777844 1.090165 8 C 3.781780 2.526263 1.472290 2.440662 3.922864 9 H 4.022174 3.486232 2.138136 1.080835 5.611756 10 C 4.220825 2.875366 2.468052 3.673397 3.442589 11 C 3.676410 2.467738 2.871708 4.214199 2.129934 12 H 4.658656 3.498144 2.186695 2.636661 5.013165 13 H 5.307101 3.962442 3.469462 4.571663 4.305860 14 H 4.574594 3.469297 3.959653 5.301109 2.491869 15 S 2.859785 3.158787 3.609947 3.718269 4.142286 16 O 3.493982 3.523879 4.168471 4.640525 3.794053 17 O 3.311169 3.462073 3.336934 2.984588 5.010254 18 H 2.701847 2.773198 2.144649 1.081915 4.923763 19 H 1.079898 2.137272 3.486302 4.021199 2.438949 6 7 8 9 10 6 H 0.000000 7 C 3.453387 0.000000 8 C 4.219840 2.832788 0.000000 9 H 3.725465 4.661724 2.701384 0.000000 10 C 4.919809 2.439469 1.346883 4.042612 0.000000 11 C 4.600445 1.347084 2.436682 4.874102 1.457888 12 H 4.922564 3.923148 1.090457 2.436663 2.130449 13 H 6.002766 3.394615 2.134173 4.763531 1.088584 14 H 5.560728 2.133600 3.392885 5.933073 2.184012 15 S 2.955633 3.923047 4.645619 4.505612 5.134743 16 O 3.948126 3.746243 4.892604 5.422413 5.026200 17 O 3.063768 4.525232 4.383320 3.540699 5.192151 18 H 2.090796 4.219432 3.453528 1.800595 4.601198 19 H 1.801847 2.701395 4.662996 5.101945 4.877982 11 12 13 14 15 11 C 0.000000 12 H 3.441109 0.000000 13 H 2.184100 2.494433 0.000000 14 H 1.089454 4.305823 2.458469 0.000000 15 S 4.809474 5.306960 6.081125 5.610675 0.000000 16 O 4.484802 5.655861 5.865097 5.065106 1.408232 17 O 5.249840 4.786284 6.100881 6.180106 1.410187 18 H 4.917169 3.718506 5.561038 6.000574 3.445513 19 H 4.043334 5.612308 5.936275 4.763961 3.215444 16 17 18 19 16 O 0.000000 17 O 2.627439 0.000000 18 H 4.598656 2.666066 0.000000 19 H 3.606995 3.993887 3.725033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990516 0.7025777 0.6091535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2004641446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124695718324E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141475 0.000183680 0.000063873 2 6 0.000106434 0.000097593 0.000001868 3 6 0.000237152 0.000087341 0.000055391 4 6 0.000273119 0.000132390 0.000013448 5 1 -0.000014883 0.000016623 -0.000022244 6 1 0.000022430 0.000016876 0.000009242 7 6 -0.000054570 0.000036919 -0.000100808 8 6 0.000322034 0.000019612 0.000171399 9 1 0.000030683 0.000005186 0.000008902 10 6 0.000193463 -0.000038602 0.000122830 11 6 -0.000002948 -0.000015265 -0.000059483 12 1 0.000036267 -0.000012339 0.000030367 13 1 0.000018017 -0.000009570 0.000019511 14 1 -0.000013730 0.000002722 -0.000010302 15 16 -0.000537812 -0.000313209 -0.000170044 16 8 -0.000109892 -0.000023108 -0.000182308 17 8 -0.000675908 -0.000221875 0.000052733 18 1 0.000023231 0.000015777 -0.000008498 19 1 0.000005438 0.000019249 0.000004123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675908 RMS 0.000157966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015561372 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 6.91103 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405294 -0.466039 1.806091 2 6 0 0.633171 -0.250429 0.977364 3 6 0 0.990197 1.100921 0.470278 4 6 0 0.256782 2.194388 0.739904 5 1 0 1.169696 -2.369069 0.871559 6 1 0 -1.023547 0.322602 2.210199 7 6 0 1.464313 -1.378565 0.524325 8 6 0 2.187622 1.206802 -0.379897 9 1 0 0.499117 3.179277 0.366527 10 6 0 2.910609 0.127855 -0.736581 11 6 0 2.532995 -1.203135 -0.276747 12 1 0 2.455076 2.208937 -0.716447 13 1 0 3.789818 0.206709 -1.373612 14 1 0 3.146859 -2.039622 -0.608936 15 16 0 -2.207244 -0.362901 -0.426979 16 8 0 -1.844924 -1.458870 -1.233383 17 8 0 -2.222763 1.043485 -0.525937 18 1 0 -0.651719 2.181923 1.327294 19 1 0 -0.665782 -1.443194 2.184793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345989 0.000000 3 C 2.487400 1.486860 0.000000 4 C 2.941594 2.484992 1.343974 0.000000 5 H 2.641110 2.188078 3.497725 4.655737 0.000000 6 H 1.080507 2.143119 2.772773 2.702701 3.721205 7 C 2.443575 1.472661 2.524987 3.777644 1.090169 8 C 3.781555 2.526262 1.472357 2.440783 3.922903 9 H 4.022267 3.486255 2.138103 1.080806 5.611494 10 C 4.220557 2.875314 2.468066 3.673332 3.442603 11 C 3.676284 2.467747 2.871750 4.214011 2.129928 12 H 4.658370 3.498116 2.186752 2.636981 5.013192 13 H 5.306795 3.962384 3.469499 4.571670 4.305864 14 H 4.574528 3.469321 3.959660 5.300826 2.491902 15 S 2.871282 3.170613 3.629253 3.738016 4.136983 16 O 3.506657 3.533933 4.182451 4.653742 3.787766 17 O 3.319670 3.477138 3.364351 3.012486 5.010718 18 H 2.702162 2.773036 2.144511 1.081922 4.923086 19 H 1.079862 2.137254 3.486310 4.021298 2.439428 6 7 8 9 10 6 H 0.000000 7 C 3.453344 0.000000 8 C 4.219243 2.832828 0.000000 9 H 3.725348 4.661590 2.701639 0.000000 10 C 4.919250 2.439458 1.346871 4.042687 0.000000 11 C 4.600191 1.347061 2.436743 4.874011 1.457934 12 H 4.921822 3.923174 1.090445 2.437246 2.130450 13 H 6.002134 3.394588 2.134172 4.763712 1.088594 14 H 5.560567 2.133598 3.392914 5.932871 2.184047 15 S 2.970818 3.926434 4.667016 4.527810 5.150642 16 O 3.963150 3.747938 4.908734 5.437522 5.037817 17 O 3.073147 4.534745 4.415824 3.573056 5.218645 18 H 2.091615 4.218936 3.453580 1.800614 4.600973 19 H 1.801854 2.701599 4.662835 5.101992 4.877827 11 12 13 14 15 11 C 0.000000 12 H 3.441168 0.000000 13 H 2.184119 2.494457 0.000000 14 H 1.089445 4.305853 2.458480 0.000000 15 S 4.816475 5.332483 6.097978 5.613459 0.000000 16 O 4.488510 5.675388 5.877426 5.064100 1.408088 17 O 5.265608 4.824599 6.129428 6.192357 1.409949 18 H 4.916702 3.718841 5.560900 5.999968 3.460240 19 H 4.043388 5.612042 5.936059 4.764124 3.219393 16 17 18 19 16 O 0.000000 17 O 2.627741 0.000000 18 H 4.608272 2.683037 0.000000 19 H 3.615874 3.994474 3.725182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982148 0.6984745 0.6055016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8994003394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000532 0.000275 0.000106 Rot= 1.000000 0.000002 0.000018 0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125463333824E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125819 0.000165734 0.000048190 2 6 0.000094566 0.000087253 -0.000006487 3 6 0.000215385 0.000078740 0.000042551 4 6 0.000238608 0.000115977 -0.000008654 5 1 -0.000013391 0.000017596 -0.000022279 6 1 0.000020783 0.000014642 0.000007613 7 6 -0.000050902 0.000034316 -0.000099776 8 6 0.000299823 0.000017757 0.000163970 9 1 0.000026718 0.000003983 0.000006409 10 6 0.000186631 -0.000036806 0.000124894 11 6 0.000002471 -0.000009430 -0.000051337 12 1 0.000032942 -0.000013469 0.000029708 13 1 0.000016796 -0.000009332 0.000020571 14 1 -0.000011955 0.000003612 -0.000009018 15 16 -0.000495151 -0.000283142 -0.000139379 16 8 -0.000104958 -0.000010932 -0.000165938 17 8 -0.000609807 -0.000208036 0.000067870 18 1 0.000021069 0.000013827 -0.000011502 19 1 0.000004554 0.000017709 0.000002596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609807 RMS 0.000144024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017859070 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 7.17683 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400101 -0.459096 1.808159 2 6 0 0.636916 -0.246528 0.977026 3 6 0 0.998976 1.104345 0.472055 4 6 0 0.266782 2.199192 0.739078 5 1 0 1.161396 -2.367746 0.862052 6 1 0 -1.014867 0.331488 2.213781 7 6 0 1.462214 -1.377343 0.519874 8 6 0 2.200463 1.207867 -0.372770 9 1 0 0.513340 3.183939 0.368179 10 6 0 2.919235 0.126762 -0.731393 11 6 0 2.533132 -1.204285 -0.278689 12 1 0 2.474290 2.210057 -0.703949 13 1 0 3.801238 0.203819 -1.364789 14 1 0 3.142689 -2.042682 -0.613951 15 16 0 -2.215210 -0.367935 -0.428930 16 8 0 -1.848235 -1.459533 -1.238915 17 8 0 -2.242123 1.038367 -0.523473 18 1 0 -0.644640 2.188129 1.321975 19 1 0 -0.663704 -1.435608 2.186265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345871 0.000000 3 C 2.487355 1.486923 0.000000 4 C 2.941796 2.484988 1.343912 0.000000 5 H 2.641275 2.188119 3.497698 4.655360 0.000000 6 H 1.080505 2.142907 2.772449 2.702904 3.721446 7 C 2.443577 1.472701 2.525005 3.777394 1.090172 8 C 3.781289 2.526241 1.472419 2.440912 3.922940 9 H 4.022390 3.486269 2.138070 1.080779 5.611158 10 C 4.220254 2.875243 2.468067 3.673249 3.442620 11 C 3.676152 2.467743 2.871764 4.213769 2.129927 12 H 4.658023 3.498061 2.186810 2.637335 5.013215 13 H 5.306439 3.962303 3.469527 4.571668 4.305871 14 H 4.574464 3.469334 3.959633 5.300474 2.491942 15 S 2.882273 3.182149 3.648338 3.756949 4.131265 16 O 3.518895 3.543691 4.196129 4.666050 3.781110 17 O 3.327454 3.491606 3.391187 3.039104 5.010512 18 H 2.702587 2.772891 2.144393 1.081934 4.922326 19 H 1.079827 2.137237 3.486313 4.021433 2.439962 6 7 8 9 10 6 H 0.000000 7 C 3.453310 0.000000 8 C 4.218605 2.832867 0.000000 9 H 3.725337 4.661402 2.701897 0.000000 10 C 4.918650 2.439449 1.346861 4.042738 0.000000 11 C 4.599924 1.347040 2.436801 4.873860 1.457979 12 H 4.921014 3.923197 1.090433 2.437874 2.130457 13 H 6.001443 3.394563 2.134173 4.763881 1.088603 14 H 5.560398 2.133597 3.392938 5.932590 2.184081 15 S 2.985622 3.929704 4.688760 4.549305 5.167082 16 O 3.977860 3.749555 4.925158 5.451753 5.050017 17 O 3.081946 4.543824 4.448371 3.604316 5.245366 18 H 2.092726 4.218386 3.453647 1.800633 4.600734 19 H 1.801860 2.701810 4.662625 5.102067 4.877620 11 12 13 14 15 11 C 0.000000 12 H 3.441226 0.000000 13 H 2.184139 2.494492 0.000000 14 H 1.089436 4.305885 2.458497 0.000000 15 S 4.823775 5.358459 6.115584 5.616591 0.000000 16 O 4.492612 5.695286 5.890596 5.063592 1.407953 17 O 5.281332 4.863124 6.158448 6.204615 1.409733 18 H 4.916180 3.719216 5.560756 5.999286 3.473589 19 H 4.043423 5.611703 5.935773 4.764282 3.222785 16 17 18 19 16 O 0.000000 17 O 2.628024 0.000000 18 H 4.616517 2.698070 0.000000 19 H 3.624299 3.994326 3.725430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4978784 0.6944062 0.6018507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6083203486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 0.000024 0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126164449516E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112463 0.000148984 0.000035124 2 6 0.000084069 0.000077510 -0.000013566 3 6 0.000195162 0.000071184 0.000030756 4 6 0.000206380 0.000100130 -0.000029270 5 1 -0.000011822 0.000018611 -0.000022334 6 1 0.000019310 0.000012562 0.000006180 7 6 -0.000046613 0.000031700 -0.000098734 8 6 0.000278660 0.000016312 0.000157641 9 1 0.000022994 0.000002897 0.000004129 10 6 0.000180006 -0.000035434 0.000126629 11 6 0.000007437 -0.000003983 -0.000043955 12 1 0.000029684 -0.000014632 0.000029234 13 1 0.000015396 -0.000009185 0.000021671 14 1 -0.000010283 0.000004408 -0.000007896 15 16 -0.000456419 -0.000255199 -0.000112809 16 8 -0.000100929 0.000000149 -0.000150750 17 8 -0.000548776 -0.000194171 0.000081122 18 1 0.000019398 0.000011909 -0.000014544 19 1 0.000003883 0.000016250 0.000001374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548776 RMS 0.000131448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020604362 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.44262 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395034 -0.452305 1.809827 2 6 0 0.640547 -0.242718 0.976329 3 6 0 1.007611 1.107656 0.473480 4 6 0 0.276176 2.203742 0.737192 5 1 0 1.152879 -2.366415 0.851906 6 1 0 -1.006218 0.340190 2.217126 7 6 0 1.460071 -1.376124 0.515105 8 6 0 2.213581 1.208919 -0.365313 9 1 0 0.526883 3.188311 0.368684 10 6 0 2.928344 0.125738 -0.725650 11 6 0 2.533541 -1.205351 -0.280488 12 1 0 2.493904 2.211152 -0.690832 13 1 0 3.813452 0.201053 -1.354923 14 1 0 3.138895 -2.045575 -0.618747 15 16 0 -2.223244 -0.372913 -0.430600 16 8 0 -1.851704 -1.459912 -1.244462 17 8 0 -2.261157 1.033255 -0.520320 18 1 0 -0.638508 2.193986 1.315010 19 1 0 -0.661759 -1.428190 2.187263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345761 0.000000 3 C 2.487310 1.486978 0.000000 4 C 2.942049 2.484979 1.343854 0.000000 5 H 2.641489 2.188162 3.497639 4.654901 0.000000 6 H 1.080503 2.142708 2.772149 2.703251 3.721725 7 C 2.443596 1.472737 2.524998 3.777084 1.090174 8 C 3.780975 2.526201 1.472479 2.441050 3.922974 9 H 4.022550 3.486275 2.138038 1.080754 5.610736 10 C 4.219907 2.875153 2.468054 3.673146 3.442642 11 C 3.676009 2.467726 2.871747 4.213464 2.129933 12 H 4.657603 3.497977 2.186869 2.637731 5.013234 13 H 5.306022 3.962195 3.469544 4.571655 4.305884 14 H 4.574400 3.469337 3.959571 5.300040 2.491991 15 S 2.892779 3.193384 3.667134 3.774916 4.125177 16 O 3.530700 3.553138 4.209443 4.677305 3.774126 17 O 3.334500 3.505418 3.417312 3.064219 5.009631 18 H 2.703142 2.772763 2.144293 1.081950 4.921462 19 H 1.079793 2.137220 3.486311 4.021612 2.440565 6 7 8 9 10 6 H 0.000000 7 C 3.453287 0.000000 8 C 4.217913 2.832907 0.000000 9 H 3.725443 4.661153 2.702165 0.000000 10 C 4.917997 2.439444 1.346852 4.042764 0.000000 11 C 4.599637 1.347022 2.436856 4.873640 1.458024 12 H 4.920120 3.923219 1.090420 2.438563 2.130470 13 H 6.000676 3.394539 2.134176 4.764039 1.088611 14 H 5.560217 2.133597 3.392958 5.932217 2.184115 15 S 3.000020 3.932887 4.710825 4.569942 5.184069 16 O 3.992218 3.751127 4.941872 5.464970 5.062836 17 O 3.090117 4.552444 4.480867 3.634249 5.272254 18 H 2.094178 4.217768 3.453731 1.800653 4.600475 19 H 1.801864 2.702034 4.662357 5.102175 4.877355 11 12 13 14 15 11 C 0.000000 12 H 3.441286 0.000000 13 H 2.184160 2.494538 0.000000 14 H 1.089427 4.305919 2.458520 0.000000 15 S 4.831406 5.384850 6.133963 5.620119 0.000000 16 O 4.497157 5.715552 5.904659 5.063655 1.407828 17 O 5.296980 4.901747 6.187891 6.216868 1.409537 18 H 4.915587 3.719638 5.560600 5.998506 3.485328 19 H 4.043438 5.611280 5.935405 4.764434 3.225686 16 17 18 19 16 O 0.000000 17 O 2.628291 0.000000 18 H 4.623171 2.710853 0.000000 19 H 3.632315 3.993469 3.725792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980663 0.6903775 0.5982104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3280148499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 0.000031 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126806019443E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101129 0.000133395 0.000024257 2 6 0.000074772 0.000068384 -0.000019591 3 6 0.000176368 0.000064837 0.000019857 4 6 0.000176482 0.000084657 -0.000048580 5 1 -0.000010190 0.000019660 -0.000022420 6 1 0.000017998 0.000010641 0.000004923 7 6 -0.000041768 0.000029073 -0.000097819 8 6 0.000258475 0.000015291 0.000152404 9 1 0.000019514 0.000001922 0.000002028 10 6 0.000173731 -0.000034454 0.000128196 11 6 0.000011981 0.000001091 -0.000037184 12 1 0.000026477 -0.000015817 0.000028939 13 1 0.000013803 -0.000009128 0.000022850 14 1 -0.000008701 0.000005101 -0.000006925 15 16 -0.000421353 -0.000229395 -0.000089711 16 8 -0.000097721 0.000010288 -0.000136748 17 8 -0.000492677 -0.000180401 0.000092775 18 1 0.000018296 0.000010000 -0.000017665 19 1 0.000003385 0.000014855 0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492677 RMS 0.000120190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023891757 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 7.70839 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390076 -0.445714 1.811108 2 6 0 0.644062 -0.239032 0.975263 3 6 0 1.016052 1.110828 0.474518 4 6 0 0.284856 2.207983 0.734134 5 1 0 1.144194 -2.365091 0.841105 6 1 0 -0.997604 0.348648 2.220234 7 6 0 1.457915 -1.374921 0.510014 8 6 0 2.226948 1.209956 -0.357506 9 1 0 0.539611 3.192344 0.367925 10 6 0 2.937942 0.124796 -0.719314 11 6 0 2.534254 -1.206323 -0.282132 12 1 0 2.513873 2.212227 -0.677055 13 1 0 3.826478 0.198439 -1.343949 14 1 0 3.135534 -2.048278 -0.623313 15 16 0 -2.231339 -0.377804 -0.431979 16 8 0 -1.855354 -1.459983 -1.250009 17 8 0 -2.279776 1.028188 -0.516441 18 1 0 -0.633467 2.199405 1.306215 19 1 0 -0.659896 -1.420991 2.187822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345658 0.000000 3 C 2.487266 1.487025 0.000000 4 C 2.942365 2.484966 1.343800 0.000000 5 H 2.641761 2.188208 3.497544 4.654343 0.000000 6 H 1.080503 2.142520 2.771868 2.703761 3.722053 7 C 2.443633 1.472771 2.524965 3.776704 1.090174 8 C 3.780601 2.526137 1.472535 2.441201 3.923007 9 H 4.022755 3.486274 2.138005 1.080729 5.610213 10 C 4.219504 2.875038 2.468026 3.673016 3.442669 11 C 3.675852 2.467695 2.871697 4.213084 2.129946 12 H 4.657094 3.497859 2.186931 2.638179 5.013249 13 H 5.305530 3.962057 3.469549 4.571629 4.305902 14 H 4.574335 3.469330 3.959468 5.299508 2.492052 15 S 2.902809 3.204297 3.685554 3.791748 4.118770 16 O 3.542065 3.562252 4.222325 4.687354 3.766864 17 O 3.340784 3.518502 3.442573 3.087586 5.008077 18 H 2.703850 2.772649 2.144209 1.081974 4.920470 19 H 1.079761 2.137202 3.486305 4.021843 2.441252 6 7 8 9 10 6 H 0.000000 7 C 3.453276 0.000000 8 C 4.217148 2.832947 0.000000 9 H 3.725679 4.660834 2.702447 0.000000 10 C 4.917273 2.439442 1.346844 4.042763 0.000000 11 C 4.599325 1.347006 2.436909 4.873340 1.458070 12 H 4.919114 3.923239 1.090406 2.439328 2.130491 13 H 5.999811 3.394515 2.134182 4.764187 1.088618 14 H 5.560022 2.133599 3.392974 5.931736 2.184149 15 S 3.013979 3.936011 4.733165 4.589550 5.201599 16 O 4.006179 3.752688 4.958863 5.477016 5.076302 17 O 3.097601 4.560578 4.513188 3.662596 5.299231 18 H 2.096026 4.217062 3.453832 1.800674 4.600188 19 H 1.801866 2.702274 4.662022 5.102323 4.877021 11 12 13 14 15 11 C 0.000000 12 H 3.441346 0.000000 13 H 2.184183 2.494599 0.000000 14 H 1.089417 4.305956 2.458548 0.000000 15 S 4.839398 5.411595 6.153121 5.624092 0.000000 16 O 4.502197 5.736161 5.919662 5.064366 1.407711 17 O 5.312516 4.940325 6.217684 6.229097 1.409360 18 H 4.914904 3.720117 5.560427 5.997604 3.495214 19 H 4.043433 5.610758 5.934940 4.764583 3.228161 16 17 18 19 16 O 0.000000 17 O 2.628545 0.000000 18 H 4.628003 2.721058 0.000000 19 H 3.639962 3.991933 3.726285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4988038 0.6863957 0.5945926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0594681225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000520 0.000250 0.000030 Rot= 1.000000 0.000013 0.000038 0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127394858992E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091534 0.000118947 0.000015218 2 6 0.000066571 0.000059873 -0.000024750 3 6 0.000158866 0.000059882 0.000009781 4 6 0.000148992 0.000069337 -0.000066773 5 1 -0.000008508 0.000020723 -0.000022553 6 1 0.000016824 0.000008886 0.000003815 7 6 -0.000036463 0.000026454 -0.000097133 8 6 0.000239192 0.000014699 0.000148234 9 1 0.000016284 0.000001047 0.000000079 10 6 0.000167896 -0.000033822 0.000129702 11 6 0.000016153 0.000005814 -0.000030883 12 1 0.000023327 -0.000016998 0.000028808 13 1 0.000012013 -0.000009148 0.000024140 14 1 -0.000007192 0.000005682 -0.000006072 15 16 -0.000389750 -0.000205763 -0.000069529 16 8 -0.000095256 0.000019571 -0.000123957 17 8 -0.000441355 -0.000166775 0.000103090 18 1 0.000017838 0.000008079 -0.000020893 19 1 0.000003033 0.000013511 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441355 RMS 0.000110218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027815807 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 7.97416 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385213 -0.439377 1.812012 2 6 0 0.647454 -0.235505 0.973820 3 6 0 1.024242 1.113829 0.475131 4 6 0 0.292708 2.211857 0.729796 5 1 0 1.135403 -2.363789 0.829641 6 1 0 -0.989036 0.356794 2.223103 7 6 0 1.455778 -1.373748 0.504600 8 6 0 2.240522 1.210977 -0.349337 9 1 0 0.551379 3.195984 0.365782 10 6 0 2.948027 0.123950 -0.712355 11 6 0 2.535306 -1.207194 -0.283605 12 1 0 2.534122 2.213285 -0.662590 13 1 0 3.840322 0.196008 -1.331805 14 1 0 3.132673 -2.050765 -0.627625 15 16 0 -2.239478 -0.382572 -0.433055 16 8 0 -1.859201 -1.459720 -1.255539 17 8 0 -2.297873 1.023213 -0.511803 18 1 0 -0.629652 2.204292 1.295419 19 1 0 -0.658063 -1.414066 2.187975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345560 0.000000 3 C 2.487220 1.487065 0.000000 4 C 2.942755 2.484949 1.343748 0.000000 5 H 2.642099 2.188258 3.497408 4.653669 0.000000 6 H 1.080502 2.142341 2.771605 2.704457 3.722438 7 C 2.443691 1.472804 2.524903 3.776242 1.090171 8 C 3.780156 2.526048 1.472590 2.441366 3.923038 9 H 4.023013 3.486267 2.137972 1.080705 5.609574 10 C 4.219035 2.874896 2.467981 3.672856 3.442703 11 C 3.675676 2.467647 2.871610 4.212616 2.129967 12 H 4.656478 3.497703 2.186996 2.638689 5.013260 13 H 5.304946 3.961883 3.469542 4.571587 4.305926 14 H 4.574268 3.469309 3.959320 5.298862 2.492127 15 S 2.912361 3.214856 3.703497 3.807263 4.112109 16 O 3.552972 3.571003 4.234692 4.696035 3.759384 17 O 3.346274 3.530778 3.466799 3.108946 5.005860 18 H 2.704737 2.772550 2.144142 1.082004 4.919322 19 H 1.079729 2.137184 3.486293 4.022135 2.442041 6 7 8 9 10 6 H 0.000000 7 C 3.453280 0.000000 8 C 4.216291 2.832990 0.000000 9 H 3.726059 4.660435 2.702749 0.000000 10 C 4.916461 2.439443 1.346838 4.042733 0.000000 11 C 4.598981 1.346993 2.436959 4.872951 1.458118 12 H 4.917969 3.923259 1.090390 2.440188 2.130519 13 H 5.998826 3.394491 2.134190 4.764326 1.088624 14 H 5.559809 2.133603 3.392984 5.931131 2.184184 15 S 3.027448 3.939104 4.755713 4.607937 5.219653 16 O 4.019684 3.754273 4.976098 5.487728 5.090432 17 O 3.104332 4.568193 4.545181 3.689081 5.326195 18 H 2.098333 4.216252 3.453953 1.800697 4.599865 19 H 1.801867 2.702536 4.661609 5.102519 4.876606 11 12 13 14 15 11 C 0.000000 12 H 3.441410 0.000000 13 H 2.184208 2.494677 0.000000 14 H 1.089408 4.305997 2.458582 0.000000 15 S 4.847773 5.438604 6.173044 5.628564 0.000000 16 O 4.507785 5.757068 5.935639 5.065809 1.407600 17 O 5.327890 4.978672 6.247728 6.241281 1.409200 18 H 4.914113 3.720664 5.560231 5.996557 3.503003 19 H 4.043403 5.610120 5.934362 4.764732 3.230271 16 17 18 19 16 O 0.000000 17 O 2.628789 0.000000 18 H 4.630784 2.728362 0.000000 19 H 3.647274 3.989750 3.726926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001157 0.6824711 0.5910122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8038572307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000512 0.000236 0.000002 Rot= 1.000000 0.000017 0.000045 0.000083 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) = -0.127937674320E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083436 0.000105611 0.000007663 2 6 0.000059331 0.000052021 -0.000029197 3 6 0.000142532 0.000056501 0.000000457 4 6 0.000124009 0.000053953 -0.000083987 5 1 -0.000006793 0.000021769 -0.000022724 6 1 0.000015767 0.000007305 0.000002840 7 6 -0.000030718 0.000023848 -0.000096741 8 6 0.000220758 0.000014536 0.000145102 9 1 0.000013309 0.000000262 -0.000001746 10 6 0.000162578 -0.000033467 0.000131237 11 6 0.000019954 0.000010175 -0.000024946 12 1 0.000020229 -0.000018137 0.000028821 13 1 0.000010018 -0.000009232 0.000025557 14 1 -0.000005753 0.000006134 -0.000005324 15 16 -0.000361441 -0.000184284 -0.000051840 16 8 -0.000093466 0.000028092 -0.000112366 17 8 -0.000394622 -0.000153408 0.000112328 18 1 0.000018081 0.000006113 -0.000024247 19 1 0.000002791 0.000012208 -0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394622 RMS 0.000101509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032471079 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 8.23990 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380441 -0.433353 1.812546 2 6 0 0.650713 -0.232176 0.971993 3 6 0 1.032117 1.116630 0.475286 4 6 0 0.299624 2.215301 0.724084 5 1 0 1.126579 -2.362529 0.817527 6 1 0 -0.980536 0.364555 2.225720 7 6 0 1.453698 -1.372622 0.498873 8 6 0 2.254239 1.211981 -0.340804 9 1 0 0.562040 3.199178 0.362147 10 6 0 2.958580 0.123217 -0.704751 11 6 0 2.536731 -1.207953 -0.284887 12 1 0 2.554551 2.214329 -0.647433 13 1 0 3.854964 0.193795 -1.318450 14 1 0 3.130380 -2.053008 -0.631658 15 16 0 -2.247639 -0.387178 -0.433817 16 8 0 -1.863261 -1.459099 -1.261031 17 8 0 -2.315329 1.018381 -0.506381 18 1 0 -0.627182 2.208549 1.282476 19 1 0 -0.656214 -1.407477 2.187755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345466 0.000000 3 C 2.487173 1.487099 0.000000 4 C 2.943231 2.484928 1.343699 0.000000 5 H 2.642516 2.188312 3.497227 4.652861 0.000000 6 H 1.080502 2.142170 2.771355 2.705362 3.722892 7 C 2.443773 1.472835 2.524809 3.775685 1.090166 8 C 3.779627 2.525930 1.472643 2.441548 3.923068 9 H 4.023333 3.486254 2.137938 1.080682 5.608801 10 C 4.218485 2.874722 2.467917 3.672660 3.442744 11 C 3.675476 2.467581 2.871482 4.212047 2.129998 12 H 4.655738 3.497503 2.187064 2.639272 5.013266 13 H 5.304253 3.961667 3.469521 4.571529 4.305957 14 H 4.574197 3.469276 3.959121 5.298083 2.492220 15 S 2.921422 3.225022 3.720846 3.821279 4.105267 16 O 3.563395 3.579358 4.246456 4.703187 3.751764 17 O 3.350932 3.542158 3.489801 3.128041 5.003000 18 H 2.705828 2.772464 2.144089 1.082043 4.917988 19 H 1.079698 2.137163 3.486276 4.022497 2.442949 6 7 8 9 10 6 H 0.000000 7 C 3.453299 0.000000 8 C 4.215322 2.833036 0.000000 9 H 3.726598 4.659946 2.703077 0.000000 10 C 4.915540 2.439449 1.346834 4.042673 0.000000 11 C 4.598597 1.346981 2.437008 4.872459 1.458168 12 H 4.916656 3.923278 1.090372 2.441163 2.130558 13 H 5.997696 3.394466 2.134201 4.764460 1.088629 14 H 5.559573 2.133610 3.392988 5.930385 2.184219 15 S 3.040360 3.942195 4.778374 4.624911 5.238188 16 O 4.032660 3.755923 4.993525 5.496939 5.105225 17 O 3.110231 4.575258 4.576663 3.713417 5.353016 18 H 2.101162 4.215315 3.454095 1.800722 4.599497 19 H 1.801866 2.702825 4.661105 5.102769 4.876099 11 12 13 14 15 11 C 0.000000 12 H 3.441478 0.000000 13 H 2.184235 2.494774 0.000000 14 H 1.089398 4.306041 2.458622 0.000000 15 S 4.856547 5.465756 6.193695 5.633579 0.000000 16 O 4.513963 5.778204 5.952600 5.068066 1.407495 17 O 5.343043 5.016564 6.277890 6.253388 1.409057 18 H 4.913193 3.721291 5.560008 5.995336 3.508467 19 H 4.043349 5.609347 5.933655 4.764882 3.232071 16 17 18 19 16 O 0.000000 17 O 2.629024 0.000000 18 H 4.631302 2.732462 0.000000 19 H 3.654278 3.986956 3.727736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5020225 0.6786173 0.5874868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5625076127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000503 0.000220 -0.000028 Rot= 1.000000 0.000022 0.000052 0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128441046658E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076576 0.000093349 0.000001279 2 6 0.000052960 0.000044866 -0.000033079 3 6 0.000127210 0.000054808 -0.000008178 4 6 0.000101631 0.000038326 -0.000100331 5 1 -0.000005067 0.000022734 -0.000022917 6 1 0.000014802 0.000005909 0.000001976 7 6 -0.000024591 0.000021280 -0.000096682 8 6 0.000203122 0.000014771 0.000142950 9 1 0.000010606 -0.000000457 -0.000003465 10 6 0.000157817 -0.000033248 0.000132845 11 6 0.000023409 0.000014127 -0.000019245 12 1 0.000017206 -0.000019178 0.000028938 13 1 0.000007828 -0.000009353 0.000027100 14 1 -0.000004379 0.000006447 -0.000004660 15 16 -0.000336282 -0.000164902 -0.000036264 16 8 -0.000092283 0.000035915 -0.000101971 17 8 -0.000352251 -0.000140417 0.000120725 18 1 0.000019049 0.000004082 -0.000027718 19 1 0.000002637 0.000010941 -0.000001303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352251 RMS 0.000094039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037901334 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.50563 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375760 -0.427704 1.812715 2 6 0 0.653828 -0.229085 0.969783 3 6 0 1.039610 1.119197 0.474951 4 6 0 0.305508 2.218257 0.716928 5 1 0 1.117813 -2.361329 0.804798 6 1 0 -0.972142 0.371855 2.228066 7 6 0 1.451715 -1.371558 0.492853 8 6 0 2.268020 1.212966 -0.331923 9 1 0 0.571463 3.201873 0.356937 10 6 0 2.969565 0.122612 -0.696494 11 6 0 2.538559 -1.208590 -0.285957 12 1 0 2.575028 2.215364 -0.631607 13 1 0 3.870357 0.191833 -1.303868 14 1 0 3.128725 -2.054978 -0.635377 15 16 0 -2.255790 -0.391580 -0.434258 16 8 0 -1.867541 -1.458102 -1.266459 17 8 0 -2.332016 1.013742 -0.500167 18 1 0 -0.626148 2.212082 1.267293 19 1 0 -0.654312 -1.401286 2.187190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345376 0.000000 3 C 2.487124 1.487128 0.000000 4 C 2.943805 2.484904 1.343649 0.000000 5 H 2.643022 2.188371 3.496995 4.651899 0.000000 6 H 1.080501 2.142004 2.771115 2.706497 3.723426 7 C 2.443883 1.472865 2.524681 3.775020 1.090158 8 C 3.779000 2.525780 1.472694 2.441752 3.923097 9 H 4.023723 3.486235 2.137903 1.080660 5.607877 10 C 4.217841 2.874510 2.467832 3.672424 3.442793 11 C 3.675250 2.467493 2.871310 4.211363 2.130039 12 H 4.654855 3.497255 2.187136 2.639939 5.013267 13 H 5.303435 3.961404 3.469485 4.571451 4.305996 14 H 4.574122 3.469228 3.958866 5.297153 2.492332 15 S 2.929967 3.234751 3.737482 3.833631 4.098337 16 O 3.573296 3.587278 4.257523 4.708671 3.744097 17 O 3.354717 3.552553 3.511386 3.144631 4.999535 18 H 2.707147 2.772389 2.144050 1.082091 4.916440 19 H 1.079669 2.137139 3.486254 4.022936 2.443996 6 7 8 9 10 6 H 0.000000 7 C 3.453337 0.000000 8 C 4.214221 2.833086 0.000000 9 H 3.727310 4.659355 2.703439 0.000000 10 C 4.914492 2.439459 1.346830 4.042581 0.000000 11 C 4.598167 1.346971 2.437056 4.871854 1.458221 12 H 4.915147 3.923297 1.090352 2.442272 2.130606 13 H 5.996395 3.394440 2.134215 4.764590 1.088632 14 H 5.559311 2.133619 3.392987 5.929483 2.184254 15 S 3.052631 3.945312 4.801031 4.640286 5.257138 16 O 4.045020 3.757676 5.011071 5.504500 5.120655 17 O 3.115209 4.581743 4.607420 3.735335 5.379537 18 H 2.104573 4.214232 3.454262 1.800751 4.599075 19 H 1.801865 2.703148 4.660500 5.103080 4.875488 11 12 13 14 15 11 C 0.000000 12 H 3.441551 0.000000 13 H 2.184265 2.494893 0.000000 14 H 1.089387 4.306091 2.458670 0.000000 15 S 4.865725 5.492896 6.215004 5.639180 0.000000 16 O 4.520769 5.799466 5.970524 5.071213 1.407397 17 O 5.357905 5.053736 6.308002 6.265383 1.408931 18 H 4.912123 3.722010 5.559751 5.993915 3.511419 19 H 4.043267 5.608423 5.932802 4.765035 3.233609 16 17 18 19 16 O 0.000000 17 O 2.629250 0.000000 18 H 4.629385 2.733114 0.000000 19 H 3.660989 3.983583 3.728731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5045375 0.6748505 0.5840365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3368056645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000490 0.000202 -0.000059 Rot= 1.000000 0.000026 0.000059 0.000072 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) = -0.128911369251E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070721 0.000082114 -0.000004220 2 6 0.000047349 0.000038436 -0.000036531 3 6 0.000112758 0.000054836 -0.000016142 4 6 0.000081943 0.000022352 -0.000115866 5 1 -0.000003364 0.000023550 -0.000023106 6 1 0.000013900 0.000004710 0.000001212 7 6 -0.000018121 0.000018765 -0.000096924 8 6 0.000186304 0.000015349 0.000141653 9 1 0.000008183 -0.000001131 -0.000005093 10 6 0.000153604 -0.000033020 0.000134540 11 6 0.000026543 0.000017631 -0.000013703 12 1 0.000014290 -0.000020054 0.000029117 13 1 0.000005478 -0.000009476 0.000028738 14 1 -0.000003071 0.000006607 -0.000004054 15 16 -0.000314126 -0.000147505 -0.000022488 16 8 -0.000091648 0.000043082 -0.000092755 17 8 -0.000313981 -0.000127930 0.000128499 18 1 0.000020695 0.000001975 -0.000031261 19 1 0.000002544 0.000009708 -0.000001616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314126 RMS 0.000087776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044264355 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.77135 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371182 -0.422485 1.812519 2 6 0 0.656787 -0.226267 0.967195 3 6 0 1.046659 1.121503 0.474106 4 6 0 0.310290 2.220673 0.708298 5 1 0 1.109204 -2.360207 0.791516 6 1 0 -0.963903 0.378626 2.230111 7 6 0 1.449874 -1.370573 0.486575 8 6 0 2.281769 1.213933 -0.322724 9 1 0 0.579540 3.204025 0.350106 10 6 0 2.980927 0.122150 -0.687599 11 6 0 2.540810 -1.209098 -0.286791 12 1 0 2.595398 2.216394 -0.615168 13 1 0 3.886422 0.190153 -1.288081 14 1 0 3.127771 -2.056651 -0.638741 15 16 0 -2.263897 -0.395742 -0.434372 16 8 0 -1.872041 -1.456717 -1.271799 17 8 0 -2.347806 1.009348 -0.493165 18 1 0 -0.626591 2.214806 1.249838 19 1 0 -0.652331 -1.395555 2.186302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345287 0.000000 3 C 2.487072 1.487152 0.000000 4 C 2.944485 2.484874 1.343599 0.000000 5 H 2.643625 2.188434 3.496708 4.650768 0.000000 6 H 1.080500 2.141843 2.770881 2.707881 3.724048 7 C 2.444022 1.472895 2.524516 3.774237 1.090147 8 C 3.778264 2.525595 1.472745 2.441979 3.923125 9 H 4.024190 3.486211 2.137867 1.080638 5.606787 10 C 4.217091 2.874259 2.467723 3.672143 3.442851 11 C 3.674992 2.467383 2.871090 4.210553 2.130092 12 H 4.653810 3.496952 2.187212 2.640700 5.013264 13 H 5.302475 3.961087 3.469433 4.571352 4.306042 14 H 4.574041 3.469164 3.958551 5.296057 2.492468 15 S 2.937959 3.243996 3.753285 3.844186 4.091422 16 O 3.582629 3.594728 4.267811 4.712383 3.736494 17 O 3.357584 3.561878 3.531372 3.158528 4.995521 18 H 2.708717 2.772325 2.144024 1.082149 4.914650 19 H 1.079640 2.137112 3.486225 4.023461 2.445196 6 7 8 9 10 6 H 0.000000 7 C 3.453395 0.000000 8 C 4.212967 2.833141 0.000000 9 H 3.728205 4.658654 2.703840 0.000000 10 C 4.913298 2.439473 1.346828 4.042455 0.000000 11 C 4.597682 1.346964 2.437103 4.871127 1.458277 12 H 4.913413 3.923315 1.090329 2.443532 2.130667 13 H 5.994902 3.394412 2.134233 4.764719 1.088634 14 H 5.559019 2.133630 3.392979 5.928408 2.184290 15 S 3.064164 3.948485 4.823546 4.653909 5.276412 16 O 4.056670 3.759577 5.028643 5.510294 5.136673 17 O 3.119172 4.587624 4.637226 3.754607 5.405583 18 H 2.108618 4.212983 3.454455 1.800785 4.598594 19 H 1.801865 2.703509 4.659783 5.103456 4.874762 11 12 13 14 15 11 C 0.000000 12 H 3.441629 0.000000 13 H 2.184298 2.495037 0.000000 14 H 1.089375 4.306147 2.458724 0.000000 15 S 4.875299 5.519846 6.236868 5.645394 0.000000 16 O 4.528224 5.820732 5.989352 5.075313 1.407303 17 O 5.372398 5.089903 6.337868 6.277220 1.408821 18 H 4.910884 3.722830 5.559455 5.992271 3.511737 19 H 4.043156 5.607331 5.931786 4.765196 3.234920 16 17 18 19 16 O 0.000000 17 O 2.629468 0.000000 18 H 4.624919 2.730159 0.000000 19 H 3.667410 3.979666 3.729924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5076626 0.6711881 0.5806820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1280511128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000476 0.000180 -0.000091 Rot= 1.000000 0.000031 0.000065 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) = -0.129354736594E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065618 0.000071838 -0.000009106 2 6 0.000042445 0.000032736 -0.000039663 3 6 0.000099066 0.000056432 -0.000023478 4 6 0.000064957 0.000006085 -0.000130585 5 1 -0.000001719 0.000024134 -0.000023253 6 1 0.000013025 0.000003710 0.000000525 7 6 -0.000011412 0.000016349 -0.000097408 8 6 0.000170331 0.000016170 0.000141025 9 1 0.000006044 -0.000001785 -0.000006646 10 6 0.000149936 -0.000032587 0.000136338 11 6 0.000029406 0.000020619 -0.000008246 12 1 0.000011528 -0.000020690 0.000029290 13 1 0.000003031 -0.000009558 0.000030415 14 1 -0.000001832 0.000006615 -0.000003483 15 16 -0.000294828 -0.000131916 -0.000010246 16 8 -0.000091497 0.000049662 -0.000084671 17 8 -0.000279513 -0.000116139 0.000135817 18 1 0.000022918 -0.000000192 -0.000034775 19 1 0.000002497 0.000008517 -0.000001850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294828 RMS 0.000082675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051080106 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.03706 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366730 -0.417746 1.811955 2 6 0 0.659580 -0.223752 0.964241 3 6 0 1.053212 1.123528 0.472743 4 6 0 0.313938 2.222509 0.698212 5 1 0 1.100859 -2.359179 0.777774 6 1 0 -0.955884 0.384809 2.231813 7 6 0 1.448218 -1.369679 0.480086 8 6 0 2.295379 1.214880 -0.313258 9 1 0 0.586210 3.205603 0.341662 10 6 0 2.992593 0.121844 -0.678096 11 6 0 2.543500 -1.209469 -0.287367 12 1 0 2.615487 2.217424 -0.598205 13 1 0 3.903049 0.188782 -1.271149 14 1 0 3.127572 -2.058006 -0.641706 15 16 0 -2.271924 -0.399631 -0.434162 16 8 0 -1.876754 -1.454941 -1.277025 17 8 0 -2.362587 1.005241 -0.485404 18 1 0 -0.628499 2.216658 1.230166 19 1 0 -0.650262 -1.390335 2.185108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345200 0.000000 3 C 2.487016 1.487172 0.000000 4 C 2.945281 2.484841 1.343548 0.000000 5 H 2.644335 2.188503 3.496363 4.649455 0.000000 6 H 1.080499 2.141684 2.770650 2.709524 3.724767 7 C 2.444194 1.472924 2.524314 3.773325 1.090131 8 C 3.777409 2.525372 1.472794 2.442231 3.923152 9 H 4.024738 3.486182 2.137828 1.080617 5.605520 10 C 4.216226 2.873962 2.467590 3.671813 3.442918 11 C 3.674700 2.467249 2.870819 4.209607 2.130158 12 H 4.652592 3.496592 2.187292 2.641563 5.013254 13 H 5.301360 3.960714 3.469364 4.571231 4.306096 14 H 4.573953 3.469084 3.958172 5.294783 2.492628 15 S 2.945358 3.252718 3.768158 3.852865 4.084639 16 O 3.591342 3.601678 4.277252 4.714269 3.729078 17 O 3.359493 3.570068 3.549608 3.169617 4.991031 18 H 2.710551 2.772267 2.144009 1.082218 4.912598 19 H 1.079613 2.137082 3.486191 4.024076 2.446564 6 7 8 9 10 6 H 0.000000 7 C 3.453474 0.000000 8 C 4.211545 2.833200 0.000000 9 H 3.729290 4.657835 2.704285 0.000000 10 C 4.911944 2.439492 1.346827 4.042296 0.000000 11 C 4.597139 1.346958 2.437151 4.870269 1.458337 12 H 4.911434 3.923333 1.090302 2.444957 2.130739 13 H 5.993197 3.394381 2.134254 4.764850 1.088634 14 H 5.558694 2.133645 3.392965 5.927151 2.184328 15 S 3.074855 3.951746 4.845773 4.665677 5.295902 16 O 4.067508 3.761667 5.046136 5.514255 5.153204 17 O 3.122021 4.592891 4.665857 3.771078 5.430973 18 H 2.113327 4.211554 3.454675 1.800824 4.598045 19 H 1.801867 2.703913 4.658947 5.103901 4.873912 11 12 13 14 15 11 C 0.000000 12 H 3.441715 0.000000 13 H 2.184332 2.495207 0.000000 14 H 1.089363 4.306208 2.458784 0.000000 15 S 4.885253 5.546411 6.259159 5.652241 0.000000 16 O 4.536334 5.841857 6.008992 5.080413 1.407215 17 O 5.386451 5.124776 6.367275 6.288859 1.408727 18 H 4.909464 3.723760 5.559118 5.990386 3.509388 19 H 4.043015 5.606058 5.930597 4.765364 3.236025 16 17 18 19 16 O 0.000000 17 O 2.629676 0.000000 18 H 4.617876 2.723558 0.000000 19 H 3.673530 3.975233 3.731325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5113868 0.6676470 0.5774427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9372835215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 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) = -0.129776793634E-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061037 0.000062439 -0.000013616 2 6 0.000038179 0.000027762 -0.000042593 3 6 0.000086101 0.000059263 -0.000030205 4 6 0.000050604 -0.000010248 -0.000144423 5 1 -0.000000176 0.000024411 -0.000023319 6 1 0.000012148 0.000002912 -0.000000094 7 6 -0.000004536 0.000014059 -0.000097997 8 6 0.000155289 0.000017105 0.000140812 9 1 0.000004196 -0.000002437 -0.000008113 10 6 0.000146742 -0.000031763 0.000138186 11 6 0.000032058 0.000023038 -0.000002813 12 1 0.000008979 -0.000021021 0.000029396 13 1 0.000000577 -0.000009555 0.000032057 14 1 -0.000000673 0.000006476 -0.000002926 15 16 -0.000278207 -0.000117913 0.000000734 16 8 -0.000091762 0.000055646 -0.000077692 17 8 -0.000248547 -0.000105175 0.000142775 18 1 0.000025518 -0.000002377 -0.000038123 19 1 0.000002474 0.000007378 -0.000002046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278207 RMS 0.000078659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058116489 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.30277 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362432 -0.413519 1.811012 2 6 0 0.662197 -0.221561 0.960942 3 6 0 1.059231 1.125257 0.470867 4 6 0 0.316463 2.223745 0.686737 5 1 0 1.092885 -2.358255 0.763685 6 1 0 -0.948159 0.390364 2.233119 7 6 0 1.446789 -1.368884 0.473444 8 6 0 2.308744 1.215811 -0.303586 9 1 0 0.591463 3.206592 0.331666 10 6 0 3.004479 0.121702 -0.668039 11 6 0 2.546634 -1.209699 -0.287662 12 1 0 2.635124 2.218459 -0.580838 13 1 0 3.920109 0.187737 -1.253171 14 1 0 3.128165 -2.059030 -0.644228 15 16 0 -2.279836 -0.403225 -0.433638 16 8 0 -1.881668 -1.452783 -1.282115 17 8 0 -2.376272 1.001453 -0.476928 18 1 0 -0.631793 2.217603 1.208409 19 1 0 -0.648114 -1.385662 2.183614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345114 0.000000 3 C 2.486955 1.487188 0.000000 4 C 2.946193 2.484801 1.343495 0.000000 5 H 2.645154 2.188577 3.495960 4.647954 0.000000 6 H 1.080499 2.141525 2.770417 2.711430 3.725587 7 C 2.444400 1.472953 2.524074 3.772282 1.090111 8 C 3.776430 2.525111 1.472842 2.442510 3.923179 9 H 4.025368 3.486147 2.137788 1.080597 5.604069 10 C 4.215239 2.873620 2.467432 3.671434 3.442995 11 C 3.674371 2.467090 2.870497 4.208521 2.130235 12 H 4.651193 3.496172 2.187376 2.642529 5.013238 13 H 5.300083 3.960279 3.469276 4.571087 4.306157 14 H 4.573858 3.468986 3.957729 5.293326 2.492814 15 S 2.952117 3.260891 3.782030 3.859661 4.078109 16 O 3.599386 3.608111 4.285805 4.714342 3.721981 17 O 3.360412 3.577084 3.565995 3.177883 4.986162 18 H 2.712654 2.772214 2.144003 1.082299 4.910272 19 H 1.079586 2.137048 3.486150 4.024781 2.448104 6 7 8 9 10 6 H 0.000000 7 C 3.453575 0.000000 8 C 4.209947 2.833265 0.000000 9 H 3.730563 4.656895 2.704775 0.000000 10 C 4.910421 2.439514 1.346828 4.042103 0.000000 11 C 4.596533 1.346953 2.437199 4.869279 1.458402 12 H 4.909195 3.923351 1.090273 2.446553 2.130825 13 H 5.991269 3.394346 2.134278 4.764984 1.088632 14 H 5.558334 2.133663 3.392944 5.925707 2.184367 15 S 3.084597 3.955127 4.867572 4.675556 5.315494 16 O 4.077437 3.763994 5.063444 5.516379 5.170157 17 O 3.123666 4.597554 4.693120 3.784695 5.455544 18 H 2.118707 4.209937 3.454921 1.800871 4.597427 19 H 1.801872 2.704363 4.657986 5.104415 4.872936 11 12 13 14 15 11 C 0.000000 12 H 3.441808 0.000000 13 H 2.184369 2.495405 0.000000 14 H 1.089349 4.306277 2.458852 0.000000 15 S 4.895561 5.572408 6.281735 5.659728 0.000000 16 O 4.545095 5.862697 6.029326 5.086538 1.407133 17 O 5.400002 5.158100 6.396022 6.300268 1.408650 18 H 4.907854 3.724803 5.558736 5.988251 3.504440 19 H 4.042844 5.604599 5.929227 4.765543 3.236928 16 17 18 19 16 O 0.000000 17 O 2.629873 0.000000 18 H 4.608322 2.713409 0.000000 19 H 3.679326 3.970306 3.732935 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5156859 0.6642405 0.5743343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7650913439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000439 0.000133 -0.000153 Rot= 1.000000 0.000041 0.000078 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130182564189E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056751 0.000053825 -0.000017956 2 6 0.000034505 0.000023466 -0.000045411 3 6 0.000073892 0.000062840 -0.000036360 4 6 0.000038738 -0.000026246 -0.000157213 5 1 0.000001232 0.000024331 -0.000023265 6 1 0.000011241 0.000002311 -0.000000660 7 6 0.000002402 0.000011930 -0.000098531 8 6 0.000141284 0.000018014 0.000140717 9 1 0.000002626 -0.000003098 -0.000009486 10 6 0.000143929 -0.000030408 0.000140015 11 6 0.000034581 0.000024857 0.000002613 12 1 0.000006701 -0.000021005 0.000029377 13 1 -0.000001778 -0.000009433 0.000033579 14 1 0.000000402 0.000006214 -0.000002355 15 16 -0.000264027 -0.000105236 0.000010607 16 8 -0.000092403 0.000061102 -0.000071694 17 8 -0.000220792 -0.000095256 0.000149394 18 1 0.000028263 -0.000004509 -0.000041134 19 1 0.000002454 0.000006301 -0.000002236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264027 RMS 0.000075613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064845841 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.56848 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358324 -0.409821 1.809676 2 6 0 0.664637 -0.219701 0.957322 3 6 0 1.064702 1.126690 0.468499 4 6 0 0.317926 2.224380 0.673990 5 1 0 1.085382 -2.357444 0.749380 6 1 0 -0.940805 0.395271 2.233965 7 6 0 1.445627 -1.368194 0.466716 8 6 0 2.321770 1.216726 -0.293782 9 1 0 0.595351 3.206998 0.320232 10 6 0 3.016498 0.121729 -0.657495 11 6 0 2.550209 -1.209785 -0.287657 12 1 0 2.654151 2.219502 -0.563202 13 1 0 3.937461 0.187027 -1.234273 14 1 0 3.129576 -2.059721 -0.646260 15 16 0 -2.287608 -0.406514 -0.432815 16 8 0 -1.886770 -1.450262 -1.287053 17 8 0 -2.388818 0.997999 -0.467800 18 1 0 -0.636336 2.217638 1.184780 19 1 0 -0.645911 -1.381552 2.181812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345028 0.000000 3 C 2.486890 1.487201 0.000000 4 C 2.947222 2.484757 1.343438 0.000000 5 H 2.646082 2.188655 3.495498 4.646266 0.000000 6 H 1.080499 2.141366 2.770180 2.713590 3.726508 7 C 2.444639 1.472982 2.523797 3.771109 1.090088 8 C 3.775327 2.524812 1.472888 2.442814 3.923204 9 H 4.026080 3.486108 2.137745 1.080577 5.602438 10 C 4.214131 2.873232 2.467249 3.671006 3.443081 11 C 3.674005 2.466906 2.870126 4.207297 2.130325 12 H 4.649613 3.495693 2.187463 2.643599 5.013217 13 H 5.298643 3.959785 3.469170 4.570920 4.306224 14 H 4.573755 3.468872 3.957222 5.291688 2.493026 15 S 2.958194 3.268505 3.794873 3.864638 4.071950 16 O 3.606715 3.614025 4.293463 4.712682 3.715337 17 O 3.360321 3.582925 3.580505 3.183420 4.981023 18 H 2.715019 2.772163 2.144005 1.082391 4.907674 19 H 1.079561 2.137010 3.486103 4.025576 2.449817 6 7 8 9 10 6 H 0.000000 7 C 3.453698 0.000000 8 C 4.208169 2.833336 0.000000 9 H 3.732018 4.655835 2.705313 0.000000 10 C 4.908728 2.439540 1.346830 4.041879 0.000000 11 C 4.595864 1.346950 2.437248 4.868159 1.458470 12 H 4.906697 3.923369 1.090241 2.448318 2.130924 13 H 5.989116 3.394306 2.134305 4.765124 1.088627 14 H 5.557939 2.133685 3.392918 5.924080 2.184407 15 S 3.093291 3.958665 4.888824 4.683588 5.335078 16 O 4.086368 3.766604 5.080474 5.516734 5.187440 17 O 3.124028 4.601647 4.718873 3.795516 5.479167 18 H 2.124738 4.208132 3.455194 1.800925 4.596739 19 H 1.801883 2.704860 4.656903 5.104998 4.871833 11 12 13 14 15 11 C 0.000000 12 H 3.441909 0.000000 13 H 2.184407 2.495631 0.000000 14 H 1.089336 4.306353 2.458925 0.000000 15 S 4.906199 5.597673 6.304452 5.667851 0.000000 16 O 4.554493 5.883119 6.050220 5.093700 1.407055 17 O 5.413017 5.189674 6.423937 6.311432 1.408589 18 H 4.906055 3.725957 5.558311 5.985867 3.497068 19 H 4.042644 5.602955 5.927679 4.765733 3.237614 16 17 18 19 16 O 0.000000 17 O 2.630058 0.000000 18 H 4.596415 2.699950 0.000000 19 H 3.684763 3.964900 3.734746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205239 0.6609765 0.5713664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6114754857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS endo\irc phase.chk" B after Tr= 0.000420 0.000109 -0.000182 Rot= 1.000000 0.000046 0.000083 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130576277833E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052551 0.000045909 -0.000022307 2 6 0.000031398 0.000019768 -0.000048180 3 6 0.000062568 0.000066557 -0.000041982 4 6 0.000029147 -0.000041373 -0.000168720 5 1 0.000002480 0.000023883 -0.000023068 6 1 0.000010285 0.000001874 -0.000001191 7 6 0.000009313 0.000010002 -0.000098828 8 6 0.000128406 0.000018758 0.000140428 9 1 0.000001327 -0.000003753 -0.000010743 10 6 0.000141399 -0.000028444 0.000141755 11 6 0.000037047 0.000026089 0.000008046 12 1 0.000004723 -0.000020637 0.000029173 13 1 -0.000003946 -0.000009169 0.000034892 14 1 0.000001384 0.000005857 -0.000001758 15 16 -0.000252039 -0.000093644 0.000019535 16 8 -0.000093356 0.000066031 -0.000066571 17 8 -0.000195999 -0.000086515 0.000155591 18 1 0.000030884 -0.000006504 -0.000043631 19 1 0.000002427 0.000005308 -0.000002440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252039 RMS 0.000073385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070788800 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.83420 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83420 2 -0.00761 -9.56848 3 -0.00757 -9.30277 4 -0.00753 -9.03706 5 -0.00748 -8.77135 6 -0.00744 -8.50563 7 -0.00739 -8.23990 8 -0.00733 -7.97416 9 -0.00727 -7.70839 10 -0.00721 -7.44262 11 -0.00714 -7.17683 12 -0.00706 -6.91103 13 -0.00698 -6.64522 14 -0.00688 -6.37941 15 -0.00678 -6.11360 16 -0.00667 -5.84779 17 -0.00655 -5.58197 18 -0.00642 -5.31616 19 -0.00627 -5.05034 20 -0.00611 -4.78453 21 -0.00593 -4.51871 22 -0.00574 -4.25290 23 -0.00552 -3.98708 24 -0.00529 -3.72127 25 -0.00502 -3.45545 26 -0.00474 -3.18963 27 -0.00442 -2.92382 28 -0.00407 -2.65800 29 -0.00368 -2.39219 30 -0.00327 -2.12637 31 -0.00282 -1.86056 32 -0.00234 -1.59474 33 -0.00184 -1.32893 34 -0.00134 -1.06312 35 -0.00086 -0.79732 36 -0.00044 -0.53152 37 -0.00012 -0.26576 38 0.00000 0.00000 39 -0.00018 0.26578 40 -0.00081 0.53150 41 -0.00208 0.79726 42 -0.00418 1.06306 43 -0.00725 1.32886 44 -0.01131 1.59468 45 -0.01627 1.86050 46 -0.02192 2.12633 47 -0.02799 2.39216 48 -0.03420 2.65798 49 -0.04022 2.92379 50 -0.04577 3.18955 51 -0.05059 3.45518 52 -0.05448 3.72043 53 -0.05744 3.98505 54 -0.05965 4.24946 55 -0.06133 4.51406 56 -0.06263 4.77869 57 -0.06371 5.04371 58 -0.06463 5.30911 59 -0.06543 5.57467 60 -0.06614 5.84029 61 -0.06677 6.10594 62 -0.06733 6.37160 63 -0.06784 6.63728 64 -0.06829 6.90297 65 -0.06870 7.16870 66 -0.06907 7.43445 67 -0.06941 7.70022 68 -0.06972 7.96601 69 -0.06999 8.23181 70 -0.07024 8.49762 71 -0.07047 8.76345 72 -0.07067 9.02928 73 -0.07085 9.29511 74 -0.07101 9.56095 75 -0.07115 9.82679 76 -0.07127 10.09263 77 -0.07138 10.35847 78 -0.07147 10.62430 79 -0.07155 10.89013 80 -0.07161 11.15595 81 -0.07167 11.42177 82 -0.07172 11.68759 83 -0.07176 11.95342 84 -0.07180 12.21924 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358324 -0.409821 1.809676 2 6 0 0.664637 -0.219701 0.957322 3 6 0 1.064702 1.126690 0.468499 4 6 0 0.317926 2.224380 0.673990 5 1 0 1.085382 -2.357444 0.749380 6 1 0 -0.940805 0.395271 2.233965 7 6 0 1.445627 -1.368194 0.466716 8 6 0 2.321770 1.216726 -0.293782 9 1 0 0.595351 3.206998 0.320232 10 6 0 3.016498 0.121729 -0.657495 11 6 0 2.550209 -1.209785 -0.287657 12 1 0 2.654151 2.219502 -0.563202 13 1 0 3.937461 0.187027 -1.234273 14 1 0 3.129576 -2.059721 -0.646260 15 16 0 -2.287608 -0.406514 -0.432815 16 8 0 -1.886770 -1.450262 -1.287053 17 8 0 -2.388818 0.997999 -0.467800 18 1 0 -0.636336 2.217638 1.184780 19 1 0 -0.645911 -1.381552 2.181812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345028 0.000000 3 C 2.486890 1.487201 0.000000 4 C 2.947222 2.484757 1.343438 0.000000 5 H 2.646082 2.188655 3.495498 4.646266 0.000000 6 H 1.080499 2.141366 2.770180 2.713590 3.726508 7 C 2.444639 1.472982 2.523797 3.771109 1.090088 8 C 3.775327 2.524812 1.472888 2.442814 3.923204 9 H 4.026080 3.486108 2.137745 1.080577 5.602438 10 C 4.214131 2.873232 2.467249 3.671006 3.443081 11 C 3.674005 2.466906 2.870126 4.207297 2.130325 12 H 4.649613 3.495693 2.187463 2.643599 5.013217 13 H 5.298643 3.959785 3.469170 4.570920 4.306224 14 H 4.573755 3.468872 3.957222 5.291688 2.493026 15 S 2.958194 3.268505 3.794873 3.864638 4.071950 16 O 3.606715 3.614025 4.293463 4.712682 3.715337 17 O 3.360321 3.582925 3.580505 3.183420 4.981023 18 H 2.715019 2.772163 2.144005 1.082391 4.907674 19 H 1.079561 2.137010 3.486103 4.025576 2.449817 6 7 8 9 10 6 H 0.000000 7 C 3.453698 0.000000 8 C 4.208169 2.833336 0.000000 9 H 3.732018 4.655835 2.705313 0.000000 10 C 4.908728 2.439540 1.346830 4.041879 0.000000 11 C 4.595864 1.346950 2.437248 4.868159 1.458470 12 H 4.906697 3.923369 1.090241 2.448318 2.130924 13 H 5.989116 3.394306 2.134305 4.765124 1.088627 14 H 5.557939 2.133685 3.392918 5.924080 2.184407 15 S 3.093291 3.958665 4.888824 4.683588 5.335078 16 O 4.086368 3.766604 5.080474 5.516734 5.187440 17 O 3.124028 4.601647 4.718873 3.795516 5.479167 18 H 2.124738 4.208132 3.455194 1.800925 4.596739 19 H 1.801883 2.704860 4.656903 5.104998 4.871833 11 12 13 14 15 11 C 0.000000 12 H 3.441909 0.000000 13 H 2.184407 2.495631 0.000000 14 H 1.089336 4.306353 2.458925 0.000000 15 S 4.906199 5.597673 6.304452 5.667851 0.000000 16 O 4.554493 5.883119 6.050220 5.093700 1.407055 17 O 5.413017 5.189674 6.423937 6.311432 1.408589 18 H 4.906055 3.725957 5.558311 5.985867 3.497068 19 H 4.042644 5.602955 5.927679 4.765733 3.237614 16 17 18 19 16 O 0.000000 17 O 2.630058 0.000000 18 H 4.596415 2.699950 0.000000 19 H 3.684763 3.964900 3.734746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205239 0.6609765 0.5713664 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99031 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60558 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54124 -0.52735 -0.52364 -0.50840 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43998 -0.42681 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.428327 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.901494 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.984093 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.317292 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.843954 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834482 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.194929 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.148149 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843923 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.155988 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.110236 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849569 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850885 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853629 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.855099 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.571772 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.582256 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834809 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.839114 Mulliken charges: 1 1 C -0.428327 2 C 0.098506 3 C 0.015907 4 C -0.317292 5 H 0.156046 6 H 0.165518 7 C -0.194929 8 C -0.148149 9 H 0.156077 10 C -0.155988 11 C -0.110236 12 H 0.150431 13 H 0.149115 14 H 0.146371 15 S 1.144901 16 O -0.571772 17 O -0.582256 18 H 0.165191 19 H 0.160886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.101923 2 C 0.098506 3 C 0.015907 4 C 0.003976 7 C -0.038883 8 C 0.002283 10 C -0.006873 11 C 0.036135 15 S 1.144901 16 O -0.571772 17 O -0.582256 APT charges: 1 1 C -0.428327 2 C 0.098506 3 C 0.015907 4 C -0.317292 5 H 0.156046 6 H 0.165518 7 C -0.194929 8 C -0.148149 9 H 0.156077 10 C -0.155988 11 C -0.110236 12 H 0.150431 13 H 0.149115 14 H 0.146371 15 S 1.144901 16 O -0.571772 17 O -0.582256 18 H 0.165191 19 H 0.160886 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.101923 2 C 0.098506 3 C 0.015907 4 C 0.003976 7 C -0.038883 8 C 0.002283 10 C -0.006873 11 C 0.036135 15 S 1.144901 16 O -0.571772 17 O -0.582256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1276 Y= 0.2629 Z= 1.4869 Tot= 1.5154 N-N= 3.286114754857D+02 E-N=-5.858632473915D+02 KE=-3.419243194283D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.537 -17.859 120.040 -34.999 10.035 44.928 This type of calculation cannot be archived. YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 6 minutes 20.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 22:18:25 2017.