Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12852. 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 exo\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=(9,11)) pm6 geom=connectivity integ ral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1,101=9,102=11/1,23; 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=9,102=11/23(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=9,102=11/23(-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 -1.52709 0.91133 0. C -0.37397 0.49558 0.57574 C -0.93872 3.24827 0.30774 C -1.81889 2.32252 -0.14179 H -2.2662 0.202 -0.37285 H -0.14541 -0.56358 0.68721 H -1.1361 4.31578 0.20312 H -2.75586 2.60393 -0.61709 C 0.60702 1.44442 1.09745 C 0.3063 2.86631 0.96492 C 1.82327 1.00643 1.55671 H 2.08127 -0.04478 1.57651 H 2.43886 1.58195 2.24024 C 1.23459 3.81652 1.30219 H 1.12516 4.85601 1.01571 H 2.05895 3.6435 1.98438 S 3.17559 1.88229 -0.15268 O 2.65092 3.23735 -0.10286 O 4.44664 1.39965 0.2836 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 -1.527094 0.911330 0.000000 2 6 0 -0.373973 0.495578 0.575742 3 6 0 -0.938718 3.248266 0.307740 4 6 0 -1.818889 2.322517 -0.141791 5 1 0 -2.266204 0.201999 -0.372853 6 1 0 -0.145406 -0.563577 0.687208 7 1 0 -1.136100 4.315781 0.203115 8 1 0 -2.755863 2.603927 -0.617093 9 6 0 0.607024 1.444416 1.097446 10 6 0 0.306295 2.866310 0.964918 11 6 0 1.823265 1.006432 1.556707 12 1 0 2.081274 -0.044782 1.576512 13 1 0 2.438855 1.581949 2.240242 14 6 0 1.234589 3.816522 1.302193 15 1 0 1.125160 4.856009 1.015711 16 1 0 2.058945 3.643502 1.984376 17 16 0 3.175590 1.882285 -0.152675 18 8 0 2.650921 3.237346 -0.102862 19 8 0 4.446636 1.399653 0.283598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.429436 2.822774 0.000000 4 C 1.447998 2.437282 1.354175 0.000000 5 H 1.090162 2.136951 3.391927 2.179467 0.000000 6 H 2.134635 1.089255 3.911967 3.437633 2.491510 7 H 3.432844 3.913265 1.090639 2.135009 4.304890 8 H 2.180725 3.397262 2.138342 1.087669 2.463469 9 C 2.458257 1.461104 2.503363 2.862136 3.458442 10 C 2.848566 2.496917 1.458709 2.457015 3.937758 11 C 3.695577 2.459902 3.770184 4.228742 4.592828 12 H 4.052143 2.705876 4.644814 4.875238 4.770900 13 H 4.604038 3.444236 4.233105 4.934664 5.556087 14 C 4.214587 3.760834 2.456647 3.693355 5.303405 15 H 4.860721 4.631882 2.710286 4.052878 5.923620 16 H 4.925666 4.220517 3.457355 4.615537 6.008942 17 S 4.804300 3.879813 4.359520 5.013855 5.699558 18 O 4.782964 4.138572 3.613063 4.562634 5.784837 19 O 6.000361 4.913346 5.693856 6.347396 6.850367 6 7 8 9 10 6 H 0.000000 7 H 5.002395 0.000000 8 H 4.306828 2.495359 0.000000 9 C 2.183227 3.476068 3.948812 0.000000 10 C 3.470631 2.182158 3.456648 1.459378 0.000000 11 C 2.663949 4.641319 5.314679 1.371857 2.471954 12 H 2.453184 5.590369 5.935104 2.149565 3.463965 13 H 3.700487 4.940043 6.016136 2.163447 2.797114 14 C 4.633342 2.660338 4.591051 2.462244 1.370543 15 H 5.576214 2.462815 4.774962 3.451683 2.152213 16 H 4.923548 3.719296 5.570524 2.780413 2.171429 17 S 4.209116 4.963785 5.993212 2.889994 3.232673 18 O 4.784420 3.949452 5.467995 2.972011 2.602901 19 O 5.010391 6.298986 7.357820 3.925172 4.444964 11 12 13 14 15 11 C 0.000000 12 H 1.082595 0.000000 13 H 1.085076 1.792946 0.000000 14 C 2.882347 3.962549 2.706198 0.000000 15 H 3.949591 5.024580 3.734266 1.083780 0.000000 16 H 2.681899 3.710834 2.111824 1.083915 1.811198 17 S 2.349019 2.810908 2.521712 3.102483 3.796370 18 O 2.901062 3.730571 2.876708 2.077407 2.489824 19 O 2.942364 3.058260 2.809426 4.146811 4.849184 16 17 18 19 16 H 0.000000 17 S 2.985928 0.000000 18 O 2.207252 1.453943 0.000000 19 O 3.691690 1.427875 2.598280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113743 0.6908589 0.5919454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166137787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372778320838E-02 A.U. after 21 cycles NFock= 20 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055095 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259802 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.069768 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.221148 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858728 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839413 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.856679 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845513 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.795477 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.142571 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543476 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823307 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.821415 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089121 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852235 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852408 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801845 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638809 19 O 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 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.633190 Mulliken charges: 1 1 C -0.055095 2 C -0.259802 3 C -0.069768 4 C -0.221148 5 H 0.141272 6 H 0.160587 7 H 0.143321 8 H 0.154487 9 C 0.204523 10 C -0.142571 11 C -0.543476 12 H 0.176693 13 H 0.178585 14 C -0.089121 15 H 0.147765 16 H 0.147592 17 S 1.198155 18 O -0.638809 19 O -0.633190 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099215 3 C 0.073554 4 C -0.066661 9 C 0.204523 10 C -0.142571 11 C -0.188198 14 C 0.206236 17 S 1.198155 18 O -0.638809 19 O -0.633190 APT charges: 1 1 C -0.055095 2 C -0.259802 3 C -0.069768 4 C -0.221148 5 H 0.141272 6 H 0.160587 7 H 0.143321 8 H 0.154487 9 C 0.204523 10 C -0.142571 11 C -0.543476 12 H 0.176693 13 H 0.178585 14 C -0.089121 15 H 0.147765 16 H 0.147592 17 S 1.198155 18 O -0.638809 19 O -0.633190 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099215 3 C 0.073554 4 C -0.066661 9 C 0.204523 10 C -0.142571 11 C -0.188198 14 C 0.206236 17 S 1.198155 18 O -0.638809 19 O -0.633190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166137787D+02 E-N=-6.031500205059D+02 KE=-3.430472343509D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.269 -14.941 106.598 18.808 -1.834 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001351 0.000001123 -0.000000523 2 6 0.000002126 0.000000380 0.000001216 3 6 0.000002886 0.000001121 0.000002763 4 6 -0.000000383 -0.000002261 -0.000000559 5 1 0.000000107 0.000000097 -0.000000003 6 1 -0.000000074 0.000000226 -0.000000179 7 1 -0.000000122 -0.000000257 0.000000022 8 1 -0.000000210 0.000000102 -0.000000092 9 6 -0.000003981 0.000002467 -0.000003236 10 6 -0.000009178 -0.000009385 0.000000062 11 6 0.000006435 0.000003479 -0.000001316 12 1 0.000000266 0.000001236 -0.000000858 13 1 -0.000000387 -0.000000855 -0.000001021 14 6 0.000018386 0.000000877 -0.000014488 15 1 -0.000002622 0.000001558 0.000002901 16 1 -0.000001454 -0.000000171 0.000003301 17 16 -0.000001943 -0.000012440 0.000004342 18 8 -0.000008181 0.000012940 0.000006956 19 8 -0.000000320 -0.000000238 0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018386 RMS 0.000004843 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: 9 11 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2694 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766641 -1.137190 -0.432178 2 6 0 -1.612239 -1.553235 0.144119 3 6 0 -2.175111 1.198093 -0.124477 4 6 0 -3.057730 0.272238 -0.573668 5 1 0 -3.505225 -1.847512 -0.804348 6 1 0 -1.384359 -2.612418 0.255847 7 1 0 -2.372615 2.265556 -0.228739 8 1 0 -3.994810 0.555495 -1.047499 9 6 0 -0.632349 -0.604049 0.661487 10 6 0 -0.931628 0.813380 0.528729 11 6 0 0.594652 -1.039285 1.109598 12 1 0 0.849649 -2.091422 1.129955 13 1 0 1.197608 -0.470816 1.810914 14 6 0 0.011767 1.761251 0.853767 15 1 0 -0.093422 2.798970 0.557716 16 1 0 0.818506 1.591680 1.558851 17 16 0 1.930267 -0.169358 -0.579489 18 8 0 1.399294 1.190537 -0.523161 19 8 0 3.206407 -0.647284 -0.148243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355676 0.000000 3 C 2.428608 2.821130 0.000000 4 C 1.446112 2.436599 1.355727 0.000000 5 H 1.090217 2.137658 3.392217 2.178716 0.000000 6 H 2.135504 1.089165 3.910234 3.436496 2.491418 7 H 3.431520 3.911568 1.090576 2.135808 4.304818 8 H 2.179954 3.397549 2.139207 1.087598 2.464398 9 C 2.456735 1.459044 2.499114 2.859364 3.456630 10 C 2.845231 2.492393 1.456343 2.455285 3.934570 11 C 3.699318 2.463059 3.768341 4.230056 4.596239 12 H 4.053193 2.705995 4.641518 4.874098 4.771367 13 H 4.603345 3.441667 4.231575 4.934193 5.554414 14 C 4.215942 3.758565 2.461005 3.698181 5.304879 15 H 4.859974 4.628127 2.713231 4.056048 5.923294 16 H 4.925872 4.219061 3.456913 4.616684 6.008943 17 S 4.797848 3.871443 4.350987 5.007510 5.693095 18 O 4.773009 4.128303 3.596579 4.550922 5.776081 19 O 5.999827 4.911778 5.689175 6.345543 6.849600 6 7 8 9 10 6 H 0.000000 7 H 5.000610 0.000000 8 H 4.306836 2.495234 0.000000 9 C 2.182569 3.472127 3.946052 0.000000 10 C 3.466341 2.181518 3.454575 1.454750 0.000000 11 C 2.668356 4.638728 5.315972 1.376868 2.469677 12 H 2.454851 5.586797 5.934329 2.151292 3.460100 13 H 3.697464 4.939070 6.015400 2.165104 2.797642 14 C 4.629865 2.666725 4.595794 2.458963 1.376264 15 H 5.571423 2.469365 4.778151 3.446991 2.155457 16 H 4.921877 3.719253 5.570884 2.780552 2.174827 17 S 4.201556 4.956473 5.987569 2.880274 3.222478 18 O 4.776824 3.933148 5.456608 2.958294 2.584941 19 O 5.010007 6.294172 7.356144 3.923464 4.440175 11 12 13 14 15 11 C 0.000000 12 H 1.082789 0.000000 13 H 1.085613 1.791967 0.000000 14 C 2.871969 3.952394 2.702679 0.000000 15 H 3.938302 5.013260 3.732126 1.084238 0.000000 16 H 2.678417 3.708122 2.112142 1.084770 1.814231 17 S 2.322425 2.790030 2.518272 3.076055 3.768226 18 O 2.878447 3.715664 2.872051 2.036388 2.446130 19 O 2.925250 3.045264 2.811531 4.124413 4.823268 16 17 18 19 16 H 0.000000 17 S 2.984924 0.000000 18 O 2.198410 1.460965 0.000000 19 O 3.691775 1.429307 2.604574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253757 0.6935007 0.5933544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6699137858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -2.341721 -3.873501 -0.817842 Rot= 1.000000 0.000041 -0.000020 0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392564844179E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161487 0.000282433 0.000022155 2 6 0.000269062 0.000151160 0.000261436 3 6 0.000484535 -0.000001071 0.000214679 4 6 -0.000015649 -0.000255498 0.000087376 5 1 0.000005341 0.000003404 0.000008779 6 1 0.000003845 0.000009172 0.000009890 7 1 0.000025601 -0.000005938 0.000006013 8 1 0.000005660 0.000011978 0.000018252 9 6 -0.000450725 0.000343683 -0.000531387 10 6 -0.000247176 -0.000761392 -0.000500989 11 6 0.001708420 0.000536950 -0.001638958 12 1 0.000046923 0.000021014 -0.000087531 13 1 -0.000117612 -0.000117415 0.000042171 14 6 0.002627569 -0.000546866 -0.001930552 15 1 0.000151277 -0.000073315 -0.000171277 16 1 -0.000188462 0.000057441 0.000056602 17 16 -0.001718331 -0.001087643 0.001862770 18 8 -0.002300026 0.001053843 0.002086375 19 8 -0.000128766 0.000378060 0.000184196 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627569 RMS 0.000812580 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 = 0.000003643 at pt 43 Maximum DWI gradient std dev = 0.070577453 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.26923 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767227 -1.135767 -0.431782 2 6 0 -1.611179 -1.552108 0.145568 3 6 0 -2.172452 1.197609 -0.123299 4 6 0 -3.057596 0.271245 -0.572869 5 1 0 -3.504732 -1.847472 -0.803613 6 1 0 -1.383901 -2.611335 0.257010 7 1 0 -2.370301 2.264916 -0.227634 8 1 0 -3.994388 0.556718 -1.045776 9 6 0 -0.633486 -0.602340 0.658323 10 6 0 -0.931319 0.809605 0.525531 11 6 0 0.605557 -1.034730 1.096087 12 1 0 0.855476 -2.088257 1.119215 13 1 0 1.193218 -0.474776 1.817413 14 6 0 0.029207 1.755593 0.838086 15 1 0 -0.075506 2.792149 0.535993 16 1 0 0.814880 1.591026 1.568685 17 16 0 1.924842 -0.171659 -0.573980 18 8 0 1.386406 1.195069 -0.510727 19 8 0 3.205818 -0.645230 -0.147164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357616 0.000000 3 C 2.427666 2.819266 0.000000 4 C 1.443572 2.435752 1.357845 0.000000 5 H 1.090274 2.138628 3.392686 2.177644 0.000000 6 H 2.136663 1.089053 3.908260 3.434999 2.491251 7 H 3.429850 3.909632 1.090493 2.136887 4.304698 8 H 2.178857 3.397961 2.140364 1.087528 2.465469 9 C 2.454735 1.456317 2.493825 2.855747 3.454224 10 C 2.841035 2.486819 1.453251 2.453032 3.930539 11 C 3.704088 2.466796 3.766639 4.231982 4.600423 12 H 4.054233 2.705518 4.637791 4.872631 4.771442 13 H 4.602272 3.438074 4.229771 4.933499 5.552009 14 C 4.218125 3.756506 2.466356 3.704381 5.307164 15 H 4.859061 4.624207 2.715586 4.059235 5.922856 16 H 4.926333 4.217857 3.455682 4.617807 6.009170 17 S 4.792206 3.863526 4.343481 5.002085 5.686946 18 O 4.763581 4.118643 3.579885 4.539435 5.767675 19 O 5.999909 4.910354 5.685280 6.344408 6.848927 6 7 8 9 10 6 H 0.000000 7 H 4.998569 0.000000 8 H 4.306792 2.494986 0.000000 9 C 2.181796 3.467363 3.942465 0.000000 10 C 3.461180 2.180793 3.451862 1.449113 0.000000 11 C 2.673514 4.636338 5.317874 1.383411 2.467609 12 H 2.455975 5.582988 5.933318 2.153457 3.455822 13 H 3.693410 4.938299 6.014407 2.167166 2.798616 14 C 4.626509 2.674474 4.601691 2.455876 1.383906 15 H 5.566630 2.475315 4.780877 3.442218 2.159399 16 H 4.920870 3.718369 5.570840 2.781614 2.178991 17 S 4.194084 4.950264 5.982509 2.872125 3.213948 18 O 4.769983 3.916320 5.444880 2.945730 2.567930 19 O 5.009436 6.290353 7.354941 3.923125 4.436774 11 12 13 14 15 11 C 0.000000 12 H 1.083012 0.000000 13 H 1.085912 1.790216 0.000000 14 C 2.860882 3.941693 2.699731 0.000000 15 H 3.927156 5.002523 3.731554 1.084745 0.000000 16 H 2.676146 3.706858 2.114838 1.085421 1.817123 17 S 2.296634 2.771967 2.519110 3.049863 3.744007 18 O 2.857198 3.703894 2.871574 1.993858 2.404885 19 O 2.908391 3.034823 2.817654 4.101893 4.800975 16 17 18 19 16 H 0.000000 17 S 2.988326 0.000000 18 O 2.192573 1.470327 0.000000 19 O 3.696155 1.430854 2.613262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385335 0.6958880 0.5946073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9865602672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= 0.000204 -0.000077 -0.000120 Rot= 1.000000 0.000030 -0.000004 0.000024 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) = -0.464853004894E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-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 -0.000319117 0.000587735 0.000060972 2 6 0.000515279 0.000379143 0.000576097 3 6 0.001006530 -0.000077287 0.000501665 4 6 -0.000019810 -0.000515945 0.000223256 5 1 0.000016210 0.000003552 0.000015945 6 1 0.000011946 0.000025607 0.000026094 7 1 0.000060146 -0.000016223 0.000024486 8 1 0.000012197 0.000031008 0.000040196 9 6 -0.000805743 0.000664309 -0.001175417 10 6 -0.000320787 -0.001532848 -0.001147612 11 6 0.003900934 0.001436697 -0.004125620 12 1 0.000134893 0.000072835 -0.000246436 13 1 -0.000219650 -0.000199898 0.000138636 14 6 0.006174140 -0.001629591 -0.004927354 15 1 0.000426841 -0.000160730 -0.000504187 16 1 -0.000297942 0.000064501 0.000184739 17 16 -0.004327676 -0.002411280 0.004572511 18 8 -0.005706184 0.002455666 0.005301618 19 8 -0.000242208 0.000822751 0.000460410 ------------------------------------------------------------------- Cartesian Forces: Max 0.006174140 RMS 0.001974682 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 = 0.000005288 at pt 68 Maximum DWI gradient std dev = 0.038372149 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.53840 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768002 -1.134187 -0.431539 2 6 0 -1.609990 -1.550936 0.147153 3 6 0 -2.169799 1.197172 -0.121861 4 6 0 -3.057589 0.269929 -0.572165 5 1 0 -3.504107 -1.847518 -0.803179 6 1 0 -1.383391 -2.610255 0.257933 7 1 0 -2.368166 2.264241 -0.226645 8 1 0 -3.993879 0.557883 -1.044438 9 6 0 -0.635270 -0.600515 0.655033 10 6 0 -0.931652 0.805495 0.522286 11 6 0 0.616687 -1.030137 1.083177 12 1 0 0.860316 -2.085312 1.110128 13 1 0 1.187445 -0.479563 1.825375 14 6 0 0.047224 1.750105 0.822504 15 1 0 -0.059549 2.786011 0.516681 16 1 0 0.809640 1.591533 1.579581 17 16 0 1.919844 -0.174302 -0.568817 18 8 0 1.373293 1.200672 -0.498473 19 8 0 3.205484 -0.643540 -0.146069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359983 0.000000 3 C 2.426722 2.817420 0.000000 4 C 1.440547 2.434853 1.360414 0.000000 5 H 1.090325 2.139806 3.393333 2.176310 0.000000 6 H 2.138059 1.088934 3.906301 3.433288 2.491016 7 H 3.427997 3.907702 1.090397 2.138217 4.304570 8 H 2.177504 3.398519 2.141753 1.087474 2.466585 9 C 2.452343 1.453039 2.487976 2.851546 3.451322 10 C 2.836252 2.480652 1.449601 2.450359 3.925921 11 C 3.709624 2.470924 3.765306 4.234458 4.605149 12 H 4.055375 2.704680 4.634016 4.871063 4.771319 13 H 4.600842 3.433644 4.227796 4.932570 5.548987 14 C 4.221050 3.754908 2.472398 3.711589 5.310150 15 H 4.858269 4.620555 2.717590 4.062573 5.922550 16 H 4.926831 4.216820 3.453619 4.618670 6.009412 17 S 4.787078 3.855835 4.336576 4.997218 5.681005 18 O 4.754615 4.109520 3.563054 4.528182 5.759630 19 O 6.000396 4.908985 5.681767 6.343663 6.848355 6 7 8 9 10 6 H 0.000000 7 H 4.996531 0.000000 8 H 4.306730 2.494672 0.000000 9 C 2.180924 3.462241 3.938317 0.000000 10 C 3.455619 2.180002 3.448647 1.443027 0.000000 11 C 2.679200 4.634427 5.320327 1.391143 2.466070 12 H 2.456833 5.579308 5.932272 2.156041 3.451590 13 H 3.688621 4.937775 6.013172 2.169475 2.799998 14 C 4.623651 2.683125 4.608404 2.453418 1.393061 15 H 5.562301 2.480824 4.783366 3.437900 2.164033 16 H 4.920484 3.716644 5.570252 2.783456 2.183536 17 S 4.186734 4.944755 5.977828 2.864974 3.206484 18 O 4.763887 3.899178 5.433028 2.934140 2.551644 19 O 5.008888 6.287071 7.354000 3.923647 4.434219 11 12 13 14 15 11 C 0.000000 12 H 1.083270 0.000000 13 H 1.086165 1.788021 0.000000 14 C 2.849910 3.931192 2.697643 0.000000 15 H 3.916785 4.992806 3.732513 1.085370 0.000000 16 H 2.675220 3.707039 2.119573 1.086089 1.819897 17 S 2.271509 2.755615 2.522251 3.024206 3.722869 18 O 2.837354 3.694378 2.873674 1.950722 2.365771 19 O 2.891776 3.025979 2.825945 4.079494 4.781370 16 17 18 19 16 H 0.000000 17 S 2.994385 0.000000 18 O 2.188330 1.481290 0.000000 19 O 3.703173 1.432400 2.623400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508666 0.6981058 0.5957355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2747627549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= 0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611378542089E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.97D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000592695 0.001040662 0.000068999 2 6 0.000865842 0.000710568 0.001042639 3 6 0.001682278 -0.000182363 0.000984583 4 6 -0.000063427 -0.000965683 0.000377474 5 1 0.000035841 0.000000388 0.000016040 6 1 0.000025248 0.000049363 0.000039387 7 1 0.000103080 -0.000033028 0.000045157 8 1 0.000024878 0.000056122 0.000055771 9 6 -0.001428602 0.001085830 -0.002074613 10 6 -0.000582056 -0.002610297 -0.002019035 11 6 0.006871259 0.002709673 -0.007326489 12 1 0.000222094 0.000136777 -0.000414517 13 1 -0.000386034 -0.000324264 0.000334233 14 6 0.011159924 -0.003108732 -0.009059824 15 1 0.000734100 -0.000278193 -0.000870212 16 1 -0.000466689 0.000104840 0.000415098 17 16 -0.007499620 -0.004564791 0.007902851 18 8 -0.010471237 0.004933876 0.009619911 19 8 -0.000234182 0.001239252 0.000862546 ------------------------------------------------------------------- Cartesian Forces: Max 0.011159924 RMS 0.003560945 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 = 0.000005502 at pt 68 Maximum DWI gradient std dev = 0.016174920 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.80762 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768952 -1.132481 -0.431422 2 6 0 -1.608681 -1.549745 0.148856 3 6 0 -2.167157 1.196804 -0.120193 4 6 0 -3.057691 0.268336 -0.571537 5 1 0 -3.503374 -1.847637 -0.802989 6 1 0 -1.382868 -2.609218 0.258636 7 1 0 -2.366194 2.263561 -0.225764 8 1 0 -3.993293 0.559008 -1.043447 9 6 0 -0.637555 -0.598729 0.651627 10 6 0 -0.932517 0.801231 0.518976 11 6 0 0.627933 -1.025558 1.070873 12 1 0 0.864477 -2.082556 1.102231 13 1 0 1.180638 -0.484956 1.834187 14 6 0 0.065695 1.744768 0.807024 15 1 0 -0.045291 2.780511 0.499560 16 1 0 0.803085 1.593043 1.590875 17 16 0 1.915205 -0.177236 -0.563960 18 8 0 1.360037 1.207188 -0.486364 19 8 0 3.205346 -0.642134 -0.144958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362740 0.000000 3 C 2.425818 2.815637 0.000000 4 C 1.437112 2.433930 1.363384 0.000000 5 H 1.090360 2.141171 3.394158 2.174752 0.000000 6 H 2.139663 1.088819 3.904411 3.431404 2.490702 7 H 3.426020 3.905824 1.090289 2.139778 4.304453 8 H 2.175942 3.399235 2.143351 1.087447 2.467748 9 C 2.449640 1.449239 2.481799 2.846926 3.447984 10 C 2.831076 2.474120 1.445459 2.447358 3.920893 11 C 3.715797 2.475344 3.764314 4.237392 4.610300 12 H 4.056666 2.703576 4.630262 4.869455 4.771077 13 H 4.599080 3.428471 4.225595 4.931368 5.545410 14 C 4.224635 3.753736 2.479037 3.719654 5.313734 15 H 4.857630 4.617174 2.719290 4.066058 5.922392 16 H 4.927232 4.215821 3.450666 4.619141 6.009530 17 S 4.782404 3.848332 4.330196 4.992824 5.675242 18 O 4.746117 4.100911 3.546166 4.517192 5.751954 19 O 6.001228 4.907641 5.678565 6.343229 6.847859 6 7 8 9 10 6 H 0.000000 7 H 4.994552 0.000000 8 H 4.306669 2.494305 0.000000 9 C 2.179908 3.456980 3.933778 0.000000 10 C 3.449892 2.179100 3.445024 1.436832 0.000000 11 C 2.685336 4.632965 5.323244 1.399789 2.465107 12 H 2.457557 5.575799 5.931250 2.158909 3.447550 13 H 3.683261 4.937384 6.011672 2.171916 2.801692 14 C 4.621283 2.692561 4.615805 2.451671 1.403446 15 H 5.558447 2.485945 4.785673 3.434118 2.169124 16 H 4.920595 3.714040 5.569032 2.785946 2.188206 17 S 4.179532 4.939863 5.973468 2.858653 3.199948 18 O 4.758520 3.881834 5.421128 2.923481 2.536004 19 O 5.008395 6.284238 7.353260 3.924834 4.432383 11 12 13 14 15 11 C 0.000000 12 H 1.083596 0.000000 13 H 1.086453 1.785509 0.000000 14 C 2.839090 3.920919 2.696262 0.000000 15 H 3.907146 4.984005 3.734623 1.086101 0.000000 16 H 2.675472 3.708446 2.125989 1.086823 1.822303 17 S 2.247087 2.740522 2.526932 2.999064 3.704441 18 O 2.818887 3.686683 2.877584 1.907136 2.328591 19 O 2.875469 3.018271 2.835694 4.057213 4.764088 16 17 18 19 16 H 0.000000 17 S 3.002334 0.000000 18 O 2.184948 1.493608 0.000000 19 O 3.712141 1.433930 2.634713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0624131 0.7001755 0.5967487 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5391557405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= 0.000093 -0.000061 -0.000018 Rot= 1.000000 0.000016 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.853452663091E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.78D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000997847 0.001635588 0.000042619 2 6 0.001326246 0.001104097 0.001655769 3 6 0.002482418 -0.000270191 0.001659749 4 6 -0.000152508 -0.001617149 0.000547815 5 1 0.000063507 -0.000006507 0.000008660 6 1 0.000040445 0.000075589 0.000046730 7 1 0.000150485 -0.000053118 0.000064029 8 1 0.000044328 0.000086363 0.000062550 9 6 -0.002312532 0.001482644 -0.003220123 10 6 -0.001056575 -0.003869177 -0.003125747 11 6 0.010476518 0.004230096 -0.010974297 12 1 0.000307441 0.000204128 -0.000583675 13 1 -0.000616404 -0.000494242 0.000602830 14 6 0.017386090 -0.004873978 -0.014095363 15 1 0.001039105 -0.000401620 -0.001225296 16 1 -0.000709516 0.000195010 0.000708625 17 16 -0.011000438 -0.007605957 0.011633688 18 8 -0.016366154 0.008560176 0.014818351 19 8 -0.000104609 0.001618250 0.001373086 ------------------------------------------------------------------- Cartesian Forces: Max 0.017386090 RMS 0.005497411 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 = 0.000003975 at pt 69 Maximum DWI gradient std dev = 0.008358429 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.07687 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.770047 -1.130699 -0.431388 2 6 0 -1.607283 -1.548563 0.150651 3 6 0 -2.164543 1.196513 -0.118345 4 6 0 -3.057872 0.266542 -0.570951 5 1 0 -3.502557 -1.847815 -0.802977 6 1 0 -1.382371 -2.608254 0.259154 7 1 0 -2.364350 2.262899 -0.224989 8 1 0 -3.992642 0.560115 -1.042738 9 6 0 -0.640108 -0.597153 0.648125 10 6 0 -0.933711 0.797048 0.515580 11 6 0 0.639166 -1.021024 1.059091 12 1 0 0.868253 -2.079962 1.095026 13 1 0 1.173152 -0.490771 1.843277 14 6 0 0.084472 1.739501 0.791597 15 1 0 -0.032421 2.775528 0.484301 16 1 0 0.795493 1.595413 1.601965 17 16 0 1.910824 -0.180421 -0.559331 18 8 0 1.346687 1.214472 -0.474340 19 8 0 3.205358 -0.640915 -0.143825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365797 0.000000 3 C 2.424985 2.813955 0.000000 4 C 1.433389 2.433007 1.366652 0.000000 5 H 1.090368 2.142667 3.395134 2.173036 0.000000 6 H 2.141416 1.088717 3.902635 3.429407 2.490297 7 H 3.423989 3.904036 1.090171 2.141519 4.304364 8 H 2.174245 3.400094 2.145099 1.087457 2.468966 9 C 2.446765 1.445022 2.475604 2.842129 3.444338 10 C 2.825790 2.467542 1.440965 2.444186 3.915720 11 C 3.722404 2.479938 3.763590 4.240632 4.615707 12 H 4.058111 2.702315 4.626598 4.867855 4.770774 13 H 4.597002 3.422678 4.223162 4.929867 5.541343 14 C 4.228714 3.752893 2.486141 3.728333 5.317732 15 H 4.857129 4.614030 2.720738 4.069634 5.922350 16 H 4.927402 4.214763 3.446796 4.619078 6.009392 17 S 4.778070 3.840958 4.324238 4.988772 5.669590 18 O 4.738056 4.092788 3.529276 4.506445 5.744629 19 O 6.002337 4.906328 5.675617 6.343025 6.847424 6 7 8 9 10 6 H 0.000000 7 H 4.992676 0.000000 8 H 4.306623 2.493897 0.000000 9 C 2.178711 3.451845 3.929092 0.000000 10 C 3.444290 2.178047 3.441155 1.430932 0.000000 11 C 2.691805 4.631859 5.326475 1.408937 2.464698 12 H 2.458268 5.572486 5.930290 2.161851 3.443838 13 H 3.677482 4.937037 6.009897 2.174309 2.803592 14 C 4.619318 2.702613 4.623698 2.450622 1.414602 15 H 5.555013 2.490737 4.787823 3.430904 2.174324 16 H 4.921082 3.710513 5.567093 2.788926 2.192662 17 S 4.172460 4.935454 5.969337 2.852871 3.194098 18 O 4.753842 3.864345 5.409223 2.913635 2.520793 19 O 5.008001 6.281749 7.352668 3.926412 4.431078 11 12 13 14 15 11 C 0.000000 12 H 1.084031 0.000000 13 H 1.086856 1.782799 0.000000 14 C 2.828380 3.910841 2.695435 0.000000 15 H 3.898105 4.975941 3.737504 1.086944 0.000000 16 H 2.676731 3.710885 2.133781 1.087663 1.824086 17 S 2.223290 2.726189 2.532391 2.974335 3.688226 18 O 2.801686 3.680368 2.882589 1.863179 2.292995 19 O 2.859516 3.011257 2.846222 4.035012 4.748668 16 17 18 19 16 H 0.000000 17 S 3.011437 0.000000 18 O 2.181737 1.507051 0.000000 19 O 3.722418 1.435451 2.646954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732725 0.7021333 0.5976645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7862248002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120427208313E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.30D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001485169 0.002273763 0.000005262 2 6 0.001831825 0.001483789 0.002338116 3 6 0.003295871 -0.000306258 0.002441307 4 6 -0.000270186 -0.002363587 0.000736129 5 1 0.000095022 -0.000016814 -0.000003571 6 1 0.000051924 0.000097682 0.000047858 7 1 0.000196205 -0.000071648 0.000079248 8 1 0.000068935 0.000119380 0.000061265 9 6 -0.003215504 0.001655880 -0.004491155 10 6 -0.001583338 -0.004982229 -0.004383650 11 6 0.014210523 0.005789889 -0.014628594 12 1 0.000399141 0.000269203 -0.000760309 13 1 -0.000868689 -0.000683288 0.000869315 14 6 0.024075657 -0.006775268 -0.019482438 15 1 0.001310253 -0.000513403 -0.001526766 16 1 -0.000992544 0.000325705 0.000981375 17 16 -0.014546568 -0.011189818 0.015430180 18 8 -0.022662701 0.012902244 0.020350564 19 8 0.000089342 0.001984777 0.001935864 ------------------------------------------------------------------- Cartesian Forces: Max 0.024075657 RMS 0.007564855 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 = 0.000001705 at pt 25 Maximum DWI gradient std dev = 0.005510654 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.34614 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771244 -1.128898 -0.431389 2 6 0 -1.605846 -1.547420 0.152504 3 6 0 -2.161984 1.196300 -0.116374 4 6 0 -3.058101 0.264640 -0.570369 5 1 0 -3.501679 -1.848041 -0.803077 6 1 0 -1.381935 -2.607386 0.259537 7 1 0 -2.362599 2.262275 -0.224291 8 1 0 -3.991934 0.561231 -1.042231 9 6 0 -0.642665 -0.595923 0.644546 10 6 0 -0.934995 0.793170 0.512078 11 6 0 0.650269 -1.016536 1.047690 12 1 0 0.871943 -2.077477 1.088028 13 1 0 1.165353 -0.496813 1.852106 14 6 0 0.103412 1.734185 0.776135 15 1 0 -0.020600 2.770911 0.470524 16 1 0 0.787187 1.598466 1.612307 17 16 0 1.906580 -0.183814 -0.554833 18 8 0 1.333281 1.222364 -0.462322 19 8 0 3.205463 -0.639787 -0.142667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369030 0.000000 3 C 2.424248 2.812398 0.000000 4 C 1.429528 2.432109 1.370083 0.000000 5 H 1.090345 2.144222 3.396226 2.171251 0.000000 6 H 2.143242 1.088632 3.901001 3.427362 2.489792 7 H 3.421979 3.902362 1.090044 2.143371 4.304323 8 H 2.172499 3.401061 2.146915 1.087504 2.470250 9 C 2.443879 1.440545 2.469695 2.837414 3.440547 10 C 2.820689 2.461239 1.436303 2.441028 3.910689 11 C 3.729216 2.484603 3.763038 4.244000 4.621191 12 H 4.059709 2.701037 4.623084 4.866316 4.770480 13 H 4.594635 3.416426 4.220511 4.928058 5.536876 14 C 4.233084 3.752254 2.493573 3.737352 5.321929 15 H 4.856748 4.611088 2.722016 4.073238 5.922388 16 H 4.927235 4.213578 3.442047 4.618378 6.008898 17 S 4.773935 3.833652 4.318584 4.984918 5.663968 18 O 4.730382 4.085118 3.512440 4.495903 5.737624 19 O 6.003634 4.905061 5.672865 6.342961 6.847026 6 7 8 9 10 6 H 0.000000 7 H 4.990931 0.000000 8 H 4.306603 2.493453 0.000000 9 C 2.177323 3.447079 3.924516 0.000000 10 C 3.439086 2.176824 3.437230 1.425687 0.000000 11 C 2.698489 4.630973 5.329838 1.418139 2.464747 12 H 2.459098 5.569371 5.929425 2.164651 3.440546 13 H 3.671440 4.936643 6.007849 2.176454 2.805565 14 C 4.617615 2.713106 4.631861 2.450173 1.426017 15 H 5.551921 2.495283 4.789844 3.428239 2.179290 16 H 4.921816 3.706061 5.564390 2.792201 2.196570 17 S 4.165481 4.931379 5.965326 2.847278 3.188627 18 O 4.749786 3.846765 5.397343 2.904426 2.505741 19 O 5.007738 6.279486 7.352156 3.928068 4.430062 11 12 13 14 15 11 C 0.000000 12 H 1.084602 0.000000 13 H 1.087432 1.780001 0.000000 14 C 2.817669 3.900857 2.694956 0.000000 15 H 3.889466 4.968381 3.740759 1.087924 0.000000 16 H 2.678764 3.714110 2.142594 1.088647 1.825053 17 S 2.199960 2.712089 2.537862 2.949849 3.673660 18 O 2.785555 3.674965 2.887966 1.818877 2.258582 19 O 2.843925 3.004477 2.856854 4.012812 4.734591 16 17 18 19 16 H 0.000000 17 S 3.020937 0.000000 18 O 2.178016 1.521370 0.000000 19 O 3.733332 1.436973 2.659860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0836087 0.7040231 0.5985072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0239191714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166233260464E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.25D-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 -0.001955965 0.002809376 -0.000001566 2 6 0.002267560 0.001762331 0.002966778 3 6 0.003970628 -0.000282195 0.003189684 4 6 -0.000382873 -0.003024557 0.000946973 5 1 0.000124238 -0.000029192 -0.000015944 6 1 0.000054333 0.000109993 0.000045403 7 1 0.000233761 -0.000083868 0.000091408 8 1 0.000095327 0.000151752 0.000055962 9 6 -0.003788932 0.001472001 -0.005705337 10 6 -0.001887218 -0.005608092 -0.005640541 11 6 0.017431564 0.007171768 -0.017846875 12 1 0.000504171 0.000328289 -0.000949009 13 1 -0.001084548 -0.000853101 0.001050994 14 6 0.030149327 -0.008647952 -0.024505977 15 1 0.001519475 -0.000601587 -0.001743168 16 1 -0.001257840 0.000469062 0.001144422 17 16 -0.017871581 -0.014752614 0.018949613 18 8 -0.028383472 0.017229279 0.025490865 19 8 0.000262044 0.002379305 0.002476314 ------------------------------------------------------------------- Cartesian Forces: Max 0.030149327 RMS 0.009470605 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 = 0.000004959 at pt 27 Maximum DWI gradient std dev = 0.004457315 at pt 25 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.61542 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.772498 -1.127135 -0.431381 2 6 0 -1.604423 -1.546346 0.154383 3 6 0 -2.159510 1.196156 -0.114326 4 6 0 -3.058352 0.262718 -0.569755 5 1 0 -3.500765 -1.848309 -0.803231 6 1 0 -1.381594 -2.606628 0.259838 7 1 0 -2.360920 2.261703 -0.223632 8 1 0 -3.991176 0.562374 -1.041849 9 6 0 -0.644997 -0.595111 0.640897 10 6 0 -0.936149 0.789743 0.508453 11 6 0 0.661160 -1.012080 1.036513 12 1 0 0.875801 -2.075035 1.080844 13 1 0 1.157560 -0.502920 1.860239 14 6 0 0.122381 1.728716 0.760568 15 1 0 -0.009561 2.766537 0.457896 16 1 0 0.778491 1.602018 1.621469 17 16 0 1.902356 -0.187378 -0.550364 18 8 0 1.319868 1.230718 -0.450247 19 8 0 3.205604 -0.638659 -0.141482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372318 0.000000 3 C 2.423624 2.810986 0.000000 4 C 1.425676 2.431255 1.373549 0.000000 5 H 1.090293 2.145767 3.397399 2.169488 0.000000 6 H 2.145063 1.088563 3.899527 3.425330 2.489186 7 H 3.420055 3.900823 1.089911 2.145263 4.304345 8 H 2.170781 3.402097 2.148716 1.087579 2.471606 9 C 2.441124 1.435982 2.464294 2.832990 3.436775 10 C 2.816005 2.455457 1.431655 2.438038 3.906032 11 C 3.736035 2.489269 3.762567 4.247350 4.626614 12 H 4.061455 2.699880 4.619765 4.864887 4.770269 13 H 4.592006 3.409873 4.217667 4.925950 5.532100 14 C 4.237563 3.751712 2.501216 3.746460 5.326139 15 H 4.856471 4.608326 2.723199 4.076800 5.922478 16 H 4.926660 4.212222 3.436503 4.616984 6.007991 17 S 4.769859 3.826351 4.313125 4.981122 5.658299 18 O 4.723059 4.077885 3.495727 4.485545 5.730926 19 O 6.005027 4.903855 5.670250 6.342953 6.846645 6 7 8 9 10 6 H 0.000000 7 H 4.989335 0.000000 8 H 4.306609 2.492977 0.000000 9 C 2.175771 3.442846 3.920245 0.000000 10 C 3.434467 2.175451 3.433413 1.421313 0.000000 11 C 2.705301 4.630182 5.333173 1.427033 2.465119 12 H 2.460177 5.566445 5.928678 2.167154 3.437695 13 H 3.665266 4.936128 6.005535 2.178189 2.807476 14 C 4.616045 2.723877 4.640087 2.450175 1.437260 15 H 5.549108 2.499644 4.791745 3.426068 2.183766 16 H 4.922672 3.700740 5.560921 2.795570 2.199678 17 S 4.158549 4.927501 5.961326 2.841541 3.183232 18 O 4.746298 3.829162 5.385524 2.895677 2.490618 19 O 5.007629 6.277343 7.351653 3.929522 4.429093 11 12 13 14 15 11 C 0.000000 12 H 1.085315 0.000000 13 H 1.088200 1.777186 0.000000 14 C 2.806847 3.890853 2.694638 0.000000 15 H 3.881058 4.961124 3.744074 1.089079 0.000000 16 H 2.681315 3.717857 2.152085 1.089809 1.825112 17 S 2.176897 2.697760 2.542694 2.925451 3.660277 18 O 2.770288 3.670074 2.893128 1.774274 2.225049 19 O 2.828659 2.997539 2.867018 3.990542 4.721430 16 17 18 19 16 H 0.000000 17 S 3.030160 0.000000 18 O 2.173237 1.536330 0.000000 19 O 3.744264 1.438505 2.673183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935990 0.7058864 0.5993011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2597088765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221091421091E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002319089 0.003133458 0.000057020 2 6 0.002539924 0.001881491 0.003437502 3 6 0.004400898 -0.000210723 0.003783170 4 6 -0.000460625 -0.003451063 0.001182002 5 1 0.000145790 -0.000041539 -0.000023662 6 1 0.000045150 0.000109982 0.000043571 7 1 0.000258902 -0.000087503 0.000102928 8 1 0.000119565 0.000180228 0.000051919 9 6 -0.003810402 0.000960051 -0.006723134 10 6 -0.001769424 -0.005618871 -0.006757132 11 6 0.019695749 0.008222272 -0.020349877 12 1 0.000622163 0.000378088 -0.001144318 13 1 -0.001219092 -0.000974199 0.001101552 14 6 0.034698806 -0.010305929 -0.028533191 15 1 0.001647242 -0.000658888 -0.001860109 16 1 -0.001451987 0.000594399 0.001152060 17 16 -0.020790798 -0.017800685 0.021958081 18 8 -0.032687229 0.020854269 0.029588458 19 8 0.000334458 0.002835162 0.002933159 ------------------------------------------------------------------- Cartesian Forces: Max 0.034698806 RMS 0.010972202 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 = 0.000006896 at pt 28 Maximum DWI gradient std dev = 0.003718001 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.88470 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.773774 -1.125449 -0.431323 2 6 0 -1.603052 -1.545365 0.156262 3 6 0 -2.157136 1.196073 -0.112234 4 6 0 -3.058604 0.260849 -0.569076 5 1 0 -3.499841 -1.848614 -0.803391 6 1 0 -1.381379 -2.605990 0.260109 7 1 0 -2.359297 2.261193 -0.222963 8 1 0 -3.990371 0.563560 -1.041523 9 6 0 -0.646943 -0.594720 0.637161 10 6 0 -0.937002 0.786825 0.504675 11 6 0 0.671816 -1.007639 1.025404 12 1 0 0.880017 -2.072583 1.073194 13 1 0 1.150017 -0.508986 1.867374 14 6 0 0.141254 1.723039 0.744866 15 1 0 0.000848 2.762342 0.446182 16 1 0 0.769684 1.605903 1.629168 17 16 0 1.898047 -0.191095 -0.545830 18 8 0 1.306522 1.239415 -0.438094 19 8 0 3.205731 -0.637455 -0.140262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375564 0.000000 3 C 2.423123 2.809730 0.000000 4 C 1.421944 2.430464 1.376951 0.000000 5 H 1.090218 2.147254 3.398628 2.167816 0.000000 6 H 2.146822 1.088507 3.898220 3.423360 2.488480 7 H 3.418266 3.899436 1.089775 2.147138 4.304445 8 H 2.169148 3.403167 2.150442 1.087671 2.473036 9 C 2.438594 1.431480 2.459515 2.828978 3.433142 10 C 2.811870 2.450332 1.427161 2.435321 3.901887 11 C 3.742730 2.493909 3.762119 4.250584 4.631895 12 H 4.063352 2.698955 4.616671 4.863609 4.770209 13 H 4.589136 3.403142 4.214657 4.923558 5.527094 14 C 4.242015 3.751203 2.508966 3.755468 5.330233 15 H 4.856281 4.605746 2.724321 4.080254 5.922599 16 H 4.925648 4.210679 3.430265 4.614893 6.006653 17 S 4.765715 3.818988 4.307754 4.977267 5.652512 18 O 4.716084 4.071103 3.479223 4.475386 5.724552 19 O 6.006441 4.902715 5.667711 6.342927 6.846264 6 7 8 9 10 6 H 0.000000 7 H 4.987900 0.000000 8 H 4.306638 2.492469 0.000000 9 C 2.174113 3.439216 3.916389 0.000000 10 C 3.430521 2.173969 3.429816 1.417869 0.000000 11 C 2.712197 4.629398 5.336369 1.435395 2.465675 12 H 2.461614 5.563703 5.928065 2.169288 3.435256 13 H 3.659056 4.935451 6.002968 2.179413 2.809220 14 C 4.614530 2.734787 4.648215 2.450482 1.448042 15 H 5.546545 2.503836 4.793510 3.424321 2.187614 16 H 4.923559 3.694634 5.556725 2.798866 2.201852 17 S 4.151612 4.923711 5.957237 2.835375 3.177639 18 O 4.743357 3.811632 5.373824 2.887257 2.475288 19 O 5.007694 6.275232 7.351094 3.930560 4.427951 11 12 13 14 15 11 C 0.000000 12 H 1.086157 0.000000 13 H 1.089148 1.774389 0.000000 14 C 2.795854 3.880762 2.694357 0.000000 15 H 3.872784 4.954047 3.747261 1.090448 0.000000 16 H 2.684159 3.721899 2.161978 1.091163 1.824258 17 S 2.153871 2.682838 2.546400 2.901056 3.647772 18 O 2.755709 3.665410 2.897686 1.729490 2.192267 19 O 2.813634 2.990152 2.876294 3.968173 4.708907 16 17 18 19 16 H 0.000000 17 S 3.038588 0.000000 18 O 2.167044 1.551731 0.000000 19 O 3.754712 1.440055 2.686697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033973 0.7077574 0.6000662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4994489304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= 0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282305206151E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002527859 0.003213951 0.000195212 2 6 0.002618546 0.001829340 0.003702239 3 6 0.004565156 -0.000113275 0.004160913 4 6 -0.000488819 -0.003584088 0.001437984 5 1 0.000156436 -0.000051681 -0.000023450 6 1 0.000025062 0.000098357 0.000046168 7 1 0.000270362 -0.000083054 0.000116570 8 1 0.000138532 0.000202517 0.000053476 9 6 -0.003271410 0.000271244 -0.007496464 10 6 -0.001203546 -0.005124216 -0.007656879 11 6 0.020878966 0.008871962 -0.022051481 12 1 0.000745058 0.000414928 -0.001332112 13 1 -0.001255572 -0.001035680 0.001022100 14 6 0.037218743 -0.011545252 -0.031134630 15 1 0.001683325 -0.000680023 -0.001878035 16 1 -0.001545698 0.000680474 0.001014542 17 16 -0.023206381 -0.020074279 0.024345503 18 8 -0.035063240 0.023344758 0.032200756 19 8 0.000262340 0.003364018 0.003277588 ------------------------------------------------------------------- Cartesian Forces: Max 0.037218743 RMS 0.011936113 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 = 0.000007639 at pt 19 Maximum DWI gradient std dev = 0.003118740 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.15399 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.775050 -1.123865 -0.431181 2 6 0 -1.601755 -1.544496 0.158126 3 6 0 -2.154861 1.196045 -0.110116 4 6 0 -3.058845 0.259079 -0.568300 5 1 0 -3.498932 -1.848948 -0.803512 6 1 0 -1.381316 -2.605482 0.260403 7 1 0 -2.357721 2.260750 -0.222234 8 1 0 -3.989521 0.564798 -1.041184 9 6 0 -0.648399 -0.594715 0.633288 10 6 0 -0.937433 0.784399 0.500700 11 6 0 0.682269 -1.003195 1.014201 12 1 0 0.884738 -2.070084 1.064867 13 1 0 1.142894 -0.514960 1.873329 14 6 0 0.159901 1.717163 0.729057 15 1 0 0.010680 2.758320 0.435233 16 1 0 0.760991 1.609989 1.635265 17 16 0 1.893553 -0.194973 -0.541138 18 8 0 1.293348 1.248366 -0.425885 19 8 0 3.205794 -0.636101 -0.138997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378708 0.000000 3 C 2.422747 2.808638 0.000000 4 C 1.418406 2.429751 1.380226 0.000000 5 H 1.090128 2.148655 3.399898 2.166282 0.000000 6 H 2.148481 1.088459 3.897084 3.421485 2.487681 7 H 3.416642 3.898212 1.089642 2.148958 4.304632 8 H 2.167632 3.404246 2.152055 1.087769 2.474537 9 C 2.436337 1.427148 2.455381 2.825424 3.429727 10 C 2.808329 2.445902 1.422912 2.432922 3.898302 11 C 3.749233 2.498527 3.761655 4.253654 4.637005 12 H 4.065408 2.698346 4.613821 4.862518 4.770357 13 H 4.586046 3.396316 4.211505 4.920903 5.521915 14 C 4.246356 3.750709 2.516724 3.764236 5.334133 15 H 4.856164 4.603364 2.725376 4.083536 5.922734 16 H 4.924200 4.208953 3.423433 4.612136 6.004899 17 S 4.761385 3.811477 4.302367 4.973243 5.646535 18 O 4.709498 4.064821 3.463032 4.465484 5.718557 19 O 6.007811 4.901632 5.665176 6.342819 6.845870 6 7 8 9 10 6 H 0.000000 7 H 4.986633 0.000000 8 H 4.306685 2.491927 0.000000 9 C 2.172416 3.436186 3.912981 0.000000 10 C 3.427253 2.172433 3.426496 1.415300 0.000000 11 C 2.719176 4.628568 5.339366 1.443131 2.466294 12 H 2.463496 5.561142 5.927602 2.171057 3.433171 13 H 3.652868 4.934598 6.000162 2.180090 2.810730 14 C 4.613051 2.745700 4.656115 2.450979 1.458197 15 H 5.544238 2.507821 4.795097 3.422930 2.190791 16 H 4.924420 3.687839 5.551861 2.801973 2.203061 17 S 4.144609 4.919919 5.952970 2.828531 3.171605 18 O 4.740987 3.794299 5.362328 2.879093 2.459717 19 O 5.007949 6.273068 7.350419 3.931023 4.426439 11 12 13 14 15 11 C 0.000000 12 H 1.087113 0.000000 13 H 1.090252 1.771628 0.000000 14 C 2.784694 3.870581 2.694068 0.000000 15 H 3.864612 4.947110 3.750251 1.092065 0.000000 16 H 2.687126 3.726070 2.172080 1.092706 1.822555 17 S 2.130612 2.667021 2.548632 2.876666 3.635993 18 O 2.741676 3.660794 2.901437 1.684745 2.160260 19 O 2.798714 2.982096 2.884387 3.945736 4.696870 16 17 18 19 16 H 0.000000 17 S 3.045868 0.000000 18 O 2.159286 1.567404 0.000000 19 O 3.764304 1.441627 2.700180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131288 0.7096642 0.6008188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7473329377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346727621341E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002577316 0.003078180 0.000409775 2 6 0.002526395 0.001629097 0.003761753 3 6 0.004502216 -0.000010434 0.004316148 4 6 -0.000466516 -0.003441159 0.001708120 5 1 0.000155042 -0.000057813 -0.000013549 6 1 -0.000003063 0.000077832 0.000055718 7 1 0.000269029 -0.000072606 0.000134504 8 1 0.000150300 0.000217348 0.000063314 9 6 -0.002305217 -0.000424759 -0.008046509 10 6 -0.000298666 -0.004343480 -0.008319442 11 6 0.021076949 0.009110601 -0.022982847 12 1 0.000860335 0.000435428 -0.001495710 13 1 -0.001200583 -0.001041956 0.000842895 14 6 0.037533577 -0.012162754 -0.032053727 15 1 0.001625327 -0.000660659 -0.001805388 16 1 -0.001535337 0.000718746 0.000778498 17 16 -0.025070038 -0.021524340 0.026068125 18 8 -0.035280635 0.024514536 0.033067756 19 8 0.000038202 0.003958192 0.003510565 ------------------------------------------------------------------- Cartesian Forces: Max 0.037533577 RMS 0.012316220 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 = 0.000007777 at pt 29 Maximum DWI gradient std dev = 0.002779371 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.42327 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776315 -1.122395 -0.430915 2 6 0 -1.600538 -1.543756 0.159973 3 6 0 -2.152665 1.196065 -0.107974 4 6 0 -3.059061 0.257440 -0.567387 5 1 0 -3.498063 -1.849300 -0.803541 6 1 0 -1.381431 -2.605113 0.260778 7 1 0 -2.356183 2.260377 -0.221381 8 1 0 -3.988630 0.566102 -1.040760 9 6 0 -0.649295 -0.595042 0.629190 10 6 0 -0.937355 0.782405 0.496456 11 6 0 0.692607 -0.998726 1.002710 12 1 0 0.890089 -2.067518 1.055671 13 1 0 1.136307 -0.520850 1.877994 14 6 0 0.178168 1.711157 0.713230 15 1 0 0.019906 2.754509 0.424965 16 1 0 0.752567 1.614181 1.639740 17 16 0 1.888764 -0.199050 -0.536187 18 8 0 1.280497 1.257503 -0.413691 19 8 0 3.205749 -0.634515 -0.137662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381717 0.000000 3 C 2.422496 2.807714 0.000000 4 C 1.415103 2.429125 1.383341 0.000000 5 H 1.090029 2.149957 3.401200 2.164912 0.000000 6 H 2.150021 1.088416 3.896118 3.419724 2.486797 7 H 3.415196 3.897160 1.089514 2.150701 4.304910 8 H 2.166251 3.405325 2.153535 1.087866 2.476105 9 C 2.434365 1.423055 2.451855 2.822321 3.426567 10 C 2.805361 2.442142 1.418953 2.430841 3.895265 11 C 3.755528 2.503154 3.761156 4.256544 4.641953 12 H 4.067642 2.698116 4.611225 4.861640 4.770762 13 H 4.582742 3.389433 4.208230 4.918002 5.516593 14 C 4.250536 3.750247 2.524377 3.772656 5.337802 15 H 4.856106 4.601210 2.726322 4.086582 5.922870 16 H 4.922343 4.207063 3.416094 4.608760 6.002764 17 S 4.756743 3.803696 4.296843 4.968937 5.640276 18 O 4.703396 4.059126 3.447294 4.455953 5.713042 19 O 6.009085 4.900582 5.662552 6.342562 6.845450 6 7 8 9 10 6 H 0.000000 7 H 4.985540 0.000000 8 H 4.306750 2.491352 0.000000 9 C 2.170746 3.433708 3.910006 0.000000 10 C 3.424620 2.170890 3.423463 1.413491 0.000000 11 C 2.726275 4.627663 5.342138 1.450234 2.466880 12 H 2.465901 5.558761 5.927300 2.172505 3.431376 13 H 3.646717 4.933568 5.997131 2.180228 2.811974 14 C 4.611643 2.756461 4.663673 2.451594 1.467639 15 H 5.542224 2.511519 4.796440 3.421845 2.193320 16 H 4.925233 3.680444 5.546395 2.804834 2.203358 17 S 4.137447 4.916041 5.948429 2.820755 3.164894 18 O 4.739259 3.777324 5.351164 2.871171 2.443963 19 O 5.008415 6.270765 7.349568 3.930774 4.424373 11 12 13 14 15 11 C 0.000000 12 H 1.088174 0.000000 13 H 1.091493 1.768904 0.000000 14 C 2.773430 3.860374 2.693801 0.000000 15 H 3.856564 4.940340 3.753082 1.093950 0.000000 16 H 2.690108 3.730276 2.182288 1.094421 1.820115 17 S 2.106769 2.650007 2.549121 2.852380 3.624907 18 O 2.728072 3.656120 2.904333 1.640391 2.129192 19 O 2.783699 2.973184 2.891086 3.923320 4.685256 16 17 18 19 16 H 0.000000 17 S 3.051787 0.000000 18 O 2.150001 1.583206 0.000000 19 O 3.772783 1.443226 2.713396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228958 0.7116332 0.6015720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0062266826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 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) = -0.411122981304E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002484356 0.002778948 0.000689602 2 6 0.002310439 0.001319868 0.003640206 3 6 0.004269980 0.000081002 0.004268583 4 6 -0.000399907 -0.003077434 0.001983990 5 1 0.000141669 -0.000058697 0.000007059 6 1 -0.000035424 0.000051715 0.000073530 7 1 0.000256625 -0.000058528 0.000158166 8 1 0.000153812 0.000224104 0.000082860 9 6 -0.001085365 -0.001003934 -0.008421744 10 6 0.000779460 -0.003488138 -0.008750106 11 6 0.020459857 0.008954111 -0.023207764 12 1 0.000954532 0.000436332 -0.001619963 13 1 -0.001072672 -0.001005159 0.000602556 14 6 0.035640933 -0.011977547 -0.031137492 15 1 0.001476671 -0.000598361 -0.001653154 16 1 -0.001434612 0.000710241 0.000502655 17 16 -0.026343826 -0.022216845 0.027088589 18 8 -0.033266924 0.024328681 0.032041438 19 8 -0.000320894 0.004599641 0.003650988 ------------------------------------------------------------------- Cartesian Forces: Max 0.035640933 RMS 0.012113194 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= -0.0010890212 Current lowest Hessian eigenvalue = 0.0002128549 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007738 at pt 29 Maximum DWI gradient std dev = 0.002569755 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.69254 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777562 -1.121038 -0.430473 2 6 0 -1.599395 -1.543158 0.161809 3 6 0 -2.150514 1.196128 -0.105796 4 6 0 -3.059244 0.255954 -0.566283 5 1 0 -3.497267 -1.849655 -0.803406 6 1 0 -1.381754 -2.604896 0.261310 7 1 0 -2.354669 2.260076 -0.220315 8 1 0 -3.987702 0.567491 -1.040162 9 6 0 -0.649559 -0.595652 0.624723 10 6 0 -0.936693 0.780755 0.491829 11 6 0 0.702973 -0.994204 0.990681 12 1 0 0.896204 -2.064878 1.045376 13 1 0 1.130338 -0.526725 1.881289 14 6 0 0.195839 1.705167 0.697553 15 1 0 0.028426 2.750998 0.415343 16 1 0 0.744504 1.618423 1.642675 17 16 0 1.883539 -0.203406 -0.530854 18 8 0 1.268199 1.266784 -0.401643 19 8 0 3.205539 -0.632590 -0.136218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384579 0.000000 3 C 2.422367 2.806961 0.000000 4 C 1.412054 2.428596 1.386278 0.000000 5 H 1.089925 2.151162 3.402528 2.163719 0.000000 6 H 2.151436 1.088373 3.895323 3.418091 2.485841 7 H 3.413934 3.896286 1.089395 2.152354 4.305278 8 H 2.165015 3.406403 2.154875 1.087957 2.477736 9 C 2.432667 1.419241 2.448876 2.819629 3.423670 10 C 2.802902 2.438987 1.415292 2.429041 3.892715 11 C 3.761634 2.507843 3.760612 4.259261 4.646779 12 H 4.070077 2.698314 4.608888 4.860996 4.771468 13 H 4.579207 3.382483 4.204845 4.914855 5.511122 14 C 4.254526 3.749866 2.531770 3.780617 5.341223 15 H 4.856093 4.599331 2.727083 4.089320 5.922994 16 H 4.920116 4.205047 3.408315 4.604815 6.000292 17 S 4.751630 3.795464 4.291031 4.964209 5.633604 18 O 4.697947 4.054176 3.432217 4.446982 5.708176 19 O 6.010213 4.899525 5.659720 6.342079 6.844998 6 7 8 9 10 6 H 0.000000 7 H 4.984625 0.000000 8 H 4.306836 2.490741 0.000000 9 C 2.169157 3.431715 3.907421 0.000000 10 C 3.422550 2.169377 3.420692 1.412304 0.000000 11 C 2.733568 4.626665 5.344684 1.456747 2.467354 12 H 2.468901 5.556562 5.927173 2.173697 3.429804 13 H 3.640568 4.932371 5.993874 2.179850 2.812956 14 C 4.610395 2.766857 4.670757 2.452298 1.476309 15 H 5.540571 2.514797 4.797445 3.421047 2.195258 16 H 4.926009 3.672509 5.540383 2.807448 2.202852 17 S 4.129990 4.911984 5.943496 2.811725 3.157239 18 O 4.738318 3.760942 5.340526 2.863544 2.428181 19 O 5.009119 6.268213 7.348471 3.929653 4.421546 11 12 13 14 15 11 C 0.000000 12 H 1.089345 0.000000 13 H 1.092868 1.766206 0.000000 14 C 2.762193 3.850290 2.693671 0.000000 15 H 3.848709 4.933826 3.755886 1.096099 0.000000 16 H 2.693073 3.734500 2.192594 1.096273 1.817096 17 S 2.081867 2.631428 2.547603 2.828421 3.614586 18 O 2.714795 3.651331 2.906451 1.596987 2.099379 19 O 2.768303 2.963214 2.896204 3.901099 4.674070 16 17 18 19 16 H 0.000000 17 S 3.056254 0.000000 18 O 2.139426 1.598998 0.000000 19 O 3.779975 1.444860 2.726051 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327852 0.7136943 0.6023379 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2779052986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472345836631E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002272466 0.002371004 0.001022306 2 6 0.002021440 0.000942897 0.003365198 3 6 0.003918323 0.000147769 0.004042377 4 6 -0.000298305 -0.002556909 0.002255709 5 1 0.000116785 -0.000053577 0.000039496 6 1 -0.000068045 0.000023179 0.000099941 7 1 0.000234800 -0.000042853 0.000188358 8 1 0.000148210 0.000222336 0.000112898 9 6 0.000231558 -0.001401974 -0.008668769 10 6 0.001862552 -0.002708000 -0.008953691 11 6 0.019178312 0.008419049 -0.022767762 12 1 0.001014351 0.000414408 -0.001691900 13 1 -0.000893729 -0.000939432 0.000337107 14 6 0.031627296 -0.010855890 -0.028311604 15 1 0.001245480 -0.000493194 -0.001432802 16 1 -0.001265918 0.000661526 0.000242432 17 16 -0.026972397 -0.022250138 0.027336195 18 8 -0.029044102 0.022833844 0.029058470 19 8 -0.000784146 0.005265955 0.003726041 ------------------------------------------------------------------- Cartesian Forces: Max 0.031627296 RMS 0.011355399 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 = 0.000007641 at pt 29 Maximum DWI gradient std dev = 0.002596559 at pt 36 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.96179 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778794 -1.119791 -0.429777 2 6 0 -1.598306 -1.542724 0.163646 3 6 0 -2.148362 1.196225 -0.103560 4 6 0 -3.059380 0.254639 -0.564904 5 1 0 -3.496594 -1.849990 -0.802983 6 1 0 -1.382326 -2.604852 0.262114 7 1 0 -2.353166 2.259850 -0.218900 8 1 0 -3.986748 0.568990 -1.039253 9 6 0 -0.649084 -0.596509 0.619653 10 6 0 -0.935356 0.779346 0.486646 11 6 0 0.713563 -0.989603 0.977776 12 1 0 0.903246 -2.062178 1.033661 13 1 0 1.125058 -0.532734 1.883110 14 6 0 0.212563 1.699444 0.682328 15 1 0 0.036042 2.747939 0.406397 16 1 0 0.736829 1.622698 1.644245 17 16 0 1.877679 -0.208184 -0.524974 18 8 0 1.256836 1.276170 -0.389975 19 8 0 3.205088 -0.630163 -0.134590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387291 0.000000 3 C 2.422353 2.806386 0.000000 4 C 1.409271 2.428175 1.389021 0.000000 5 H 1.089821 2.152273 3.403873 2.162706 0.000000 6 H 2.152729 1.088329 3.894704 3.416600 2.484829 7 H 3.412858 3.895602 1.089286 2.153910 4.305736 8 H 2.163930 3.407485 2.156064 1.088042 2.479423 9 C 2.431212 1.415729 2.446378 2.817296 3.421026 10 C 2.800860 2.436357 1.411918 2.427458 3.890564 11 C 3.767588 2.512666 3.760020 4.261819 4.651537 12 H 4.072734 2.698986 4.606818 4.860603 4.772513 13 H 4.575385 3.375403 4.201361 4.911441 5.505445 14 C 4.258295 3.749657 2.538663 3.787962 5.344387 15 H 4.856112 4.597804 2.727543 4.091651 5.923096 16 H 4.917563 4.202966 3.400151 4.600341 5.997529 17 S 4.745823 3.786511 4.284736 4.958867 5.626333 18 O 4.693456 4.050246 3.418157 4.438902 5.704257 19 O 6.011133 4.898399 5.656508 6.341263 6.844506 6 7 8 9 10 6 H 0.000000 7 H 4.983897 0.000000 8 H 4.306953 2.490096 0.000000 9 C 2.167700 3.430138 3.905171 0.000000 10 C 3.420964 2.167919 3.418130 1.411601 0.000000 11 C 2.741160 4.625560 5.347013 1.462731 2.467655 12 H 2.472574 5.554552 5.927230 2.174699 3.428402 13 H 3.634319 4.931026 5.990372 2.178984 2.813711 14 C 4.609470 2.776550 4.677176 2.453112 1.484113 15 H 5.539401 2.517447 4.797975 3.420556 2.196682 16 H 4.926793 3.664061 5.533864 2.809880 2.201700 17 S 4.122034 4.907639 5.938012 2.800982 3.148295 18 O 4.738431 3.745532 5.330745 2.856362 2.412676 19 O 5.010104 6.265259 7.347033 3.927424 4.417684 11 12 13 14 15 11 C 0.000000 12 H 1.090651 0.000000 13 H 1.094388 1.763508 0.000000 14 C 2.751229 3.840609 2.693909 0.000000 15 H 3.841188 4.927751 3.758917 1.098472 0.000000 16 H 2.696078 3.738826 2.203104 1.098194 1.813708 17 S 2.055247 2.610778 2.543746 2.805215 3.605238 18 O 2.701780 3.646414 2.907992 1.555474 2.071389 19 O 2.752136 2.951941 2.899505 3.879385 4.663378 16 17 18 19 16 H 0.000000 17 S 3.059278 0.000000 18 O 2.128036 1.614614 0.000000 19 O 3.785754 1.446541 2.737702 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428644 0.7158853 0.6031282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5627761343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 -0.000002 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) = -0.527504056469E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001964813 0.001902333 0.001396383 2 6 0.001706197 0.000536369 0.002957044 3 6 0.003479101 0.000179888 0.003655401 4 6 -0.000174155 -0.001942082 0.002510174 5 1 0.000080704 -0.000042221 0.000085607 6 1 -0.000096917 -0.000004936 0.000134273 7 1 0.000204581 -0.000027185 0.000225084 8 1 0.000132245 0.000211308 0.000153995 9 6 0.001515814 -0.001600933 -0.008817184 10 6 0.002802081 -0.002083959 -0.008918918 11 6 0.017323163 0.007505026 -0.021649017 12 1 0.001025884 0.000365705 -0.001698889 13 1 -0.000685804 -0.000858461 0.000077435 14 6 0.025704826 -0.008754511 -0.023641787 15 1 0.000946188 -0.000350507 -0.001157046 16 1 -0.001054792 0.000582183 0.000042392 17 16 -0.026859796 -0.021700119 0.026677973 18 8 -0.022772834 0.020151229 0.024200880 19 8 -0.001311671 0.005930875 0.003766199 ------------------------------------------------------------------- Cartesian Forces: Max 0.026859796 RMS 0.010111260 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002960393 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 3.23095 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.780010 -1.118651 -0.428689 2 6 0 -1.597236 -1.542490 0.165489 3 6 0 -2.146154 1.196349 -0.101243 4 6 0 -3.059453 0.253524 -0.563114 5 1 0 -3.496139 -1.850267 -0.802040 6 1 0 -1.383204 -2.605019 0.263367 7 1 0 -2.351672 2.259704 -0.216908 8 1 0 -3.985804 0.570625 -1.037798 9 6 0 -0.647684 -0.597595 0.613607 10 6 0 -0.933215 0.778060 0.480652 11 6 0 0.724597 -0.984937 0.963571 12 1 0 0.911390 -2.059496 1.020094 13 1 0 1.120567 -0.539137 1.883278 14 6 0 0.227716 1.694430 0.668104 15 1 0 0.042390 2.745590 0.398274 16 1 0 0.729527 1.627023 1.644724 17 16 0 1.870906 -0.213605 -0.518347 18 8 0 1.247088 1.285608 -0.379109 19 8 0 3.204282 -0.626965 -0.132650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389835 0.000000 3 C 2.422441 2.806011 0.000000 4 C 1.406778 2.427882 1.391531 0.000000 5 H 1.089721 2.153293 3.405208 2.161878 0.000000 6 H 2.153903 1.088282 3.894282 3.415282 2.483795 7 H 3.411980 3.895136 1.089192 2.155358 4.306279 8 H 2.163009 3.408580 2.157077 1.088120 2.481143 9 C 2.429958 1.412546 2.444311 2.815264 3.418616 10 C 2.799119 2.434175 1.408825 2.426000 3.888699 11 C 3.773398 2.517679 3.759394 4.264222 4.656263 12 H 4.075610 2.700157 4.605051 4.860474 4.773915 13 H 4.571162 3.368081 4.197820 4.907719 5.499451 14 C 4.261783 3.749763 2.544649 3.794415 5.347270 15 H 4.856147 4.596759 2.727524 4.093420 5.923161 16 H 4.914735 4.200926 3.391669 4.595369 5.994535 17 S 4.739005 3.776450 4.277700 4.952641 5.618213 18 O 4.690462 4.047827 3.405769 4.432307 5.701822 19 O 6.011750 4.897106 5.652665 6.339948 6.843989 6 7 8 9 10 6 H 0.000000 7 H 4.983385 0.000000 8 H 4.307119 2.489424 0.000000 9 C 2.166428 3.428920 3.903194 0.000000 10 C 3.419785 2.166536 3.415703 1.411252 0.000000 11 C 2.749141 4.624354 5.349124 1.468217 2.467733 12 H 2.476973 5.552768 5.927476 2.175568 3.427140 13 H 3.627788 4.929577 5.986592 2.177657 2.814318 14 C 4.609137 2.784964 4.682605 2.454114 1.490849 15 H 5.538911 2.519141 4.797825 3.420447 2.197672 16 H 4.927673 3.655099 5.526866 2.812266 2.200116 17 S 4.113292 4.902886 5.931771 2.787842 3.137594 18 O 4.740062 3.731788 5.322427 2.849929 2.398022 19 O 5.011442 6.261676 7.345125 3.923697 4.412382 11 12 13 14 15 11 C 0.000000 12 H 1.092137 0.000000 13 H 1.096079 1.760776 0.000000 14 C 2.741021 3.831875 2.694930 0.000000 15 H 3.834292 4.922465 3.762596 1.100950 0.000000 16 H 2.699320 3.743482 2.214061 1.100066 1.810245 17 S 2.026095 2.587428 2.537082 2.783584 3.597290 18 O 2.689082 3.641453 2.909311 1.517534 2.046257 19 O 2.734718 2.939101 2.900612 3.858760 4.653339 16 17 18 19 16 H 0.000000 17 S 3.060970 0.000000 18 O 2.116680 1.629778 0.000000 19 O 3.789978 1.448282 2.747596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531384 0.7182531 0.6039527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8582952926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574303658674E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001587260 0.001415886 0.001797618 2 6 0.001409191 0.000137224 0.002426445 3 6 0.002969669 0.000171819 0.003120021 4 6 -0.000047023 -0.001299026 0.002727248 5 1 0.000033584 -0.000025228 0.000148103 6 1 -0.000117603 -0.000029853 0.000173873 7 1 0.000166359 -0.000012879 0.000266510 8 1 0.000103874 0.000189678 0.000206373 9 6 0.002643059 -0.001612072 -0.008867620 10 6 0.003473899 -0.001634376 -0.008613412 11 6 0.014919843 0.006185115 -0.019763076 12 1 0.000972975 0.000284889 -0.001626081 13 1 -0.000472254 -0.000774897 -0.000146715 14 6 0.018407343 -0.005822114 -0.017530430 15 1 0.000606081 -0.000185341 -0.000845843 16 1 -0.000827849 0.000484408 -0.000069391 17 16 -0.025849186 -0.020581070 0.024895243 18 8 -0.014954520 0.016549525 0.017897545 19 8 -0.001850181 0.006558314 0.003803590 ------------------------------------------------------------------- Cartesian Forces: Max 0.025849186 RMS 0.008531763 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 = 0.000006463 at pt 29 Maximum DWI gradient std dev = 0.003690013 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 = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 3.49990 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781193 -1.117634 -0.426979 2 6 0 -1.596128 -1.542524 0.167289 3 6 0 -2.143854 1.196480 -0.098860 4 6 0 -3.059446 0.252664 -0.560712 5 1 0 -3.496103 -1.850418 -0.800120 6 1 0 -1.384449 -2.605456 0.265340 7 1 0 -2.350230 2.259653 -0.213991 8 1 0 -3.984987 0.572392 -1.035383 9 6 0 -0.645079 -0.598900 0.606050 10 6 0 -0.930098 0.776783 0.473542 11 6 0 0.736128 -0.980410 0.947760 12 1 0 0.920636 -2.057103 1.004312 13 1 0 1.117027 -0.546330 1.881562 14 6 0 0.240236 1.690856 0.655820 15 1 0 0.046863 2.744349 0.391313 16 1 0 0.722577 1.631433 1.644517 17 16 0 1.862915 -0.219939 -0.510837 18 8 0 1.240118 1.294948 -0.369753 19 8 0 3.202946 -0.622583 -0.130186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392144 0.000000 3 C 2.422599 2.805883 0.000000 4 C 1.404644 2.427753 1.393702 0.000000 5 H 1.089635 2.154201 3.406454 2.161235 0.000000 6 H 2.154951 1.088231 3.894105 3.414209 2.482815 7 H 3.411328 3.894944 1.089120 2.156666 4.306884 8 H 2.162282 3.409682 2.157854 1.088193 2.482814 9 C 2.428830 1.409763 2.442665 2.813479 3.416424 10 C 2.797553 2.432400 1.406056 2.424563 3.887001 11 C 3.778926 2.522801 3.758797 4.266420 4.660877 12 H 4.078570 2.701759 4.603682 4.860594 4.775592 13 H 4.566384 3.360408 4.194377 4.903674 5.492998 14 C 4.264868 3.750419 2.549085 3.799507 5.349824 15 H 4.856172 4.596399 2.726795 4.094387 5.923175 16 H 4.911707 4.199119 3.383042 4.589961 5.991393 17 S 4.730817 3.764846 4.269680 4.945248 5.609030 18 O 4.689858 4.047710 3.396226 4.428214 5.701784 19 O 6.011911 4.895497 5.647853 6.337899 6.843511 6 7 8 9 10 6 H 0.000000 7 H 4.983149 0.000000 8 H 4.307365 2.488768 0.000000 9 C 2.165414 3.428021 3.901437 0.000000 10 C 3.418965 2.165266 3.413352 1.411133 0.000000 11 C 2.757411 4.623124 5.350979 1.473108 2.467574 12 H 2.481972 5.551325 5.927878 2.176335 3.426054 13 H 3.620711 4.928159 5.982529 2.175939 2.814937 14 C 4.609812 2.791168 4.686538 2.455451 1.496141 15 H 5.539398 2.519401 4.796736 3.420849 2.198302 16 H 4.928784 3.645662 5.519474 2.814832 2.198396 17 S 4.103475 4.897661 5.924601 2.771476 3.124640 18 O 4.743927 3.720957 5.316660 2.844788 2.385264 19 O 5.013224 6.257162 7.342597 3.917895 4.405084 11 12 13 14 15 11 C 0.000000 12 H 1.093851 0.000000 13 H 1.097951 1.758002 0.000000 14 C 2.732544 3.825126 2.697444 0.000000 15 H 3.828648 4.918657 3.767580 1.103270 0.000000 16 H 2.703216 3.748918 2.225855 1.101683 1.807122 17 S 1.993858 2.561003 2.527143 2.765015 3.591506 18 O 2.677144 3.636808 2.910992 1.486037 2.025794 19 O 2.715732 2.924700 2.898966 3.840241 4.644249 16 17 18 19 16 H 0.000000 17 S 3.061617 0.000000 18 O 2.106741 1.643978 0.000000 19 O 3.792412 1.450069 2.754453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633986 0.7208335 0.6048097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1544649328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611718046792E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.56D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.10D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001183788 0.000957625 0.002196320 2 6 0.001175899 -0.000210986 0.001783932 3 6 0.002412974 0.000127178 0.002461679 4 6 0.000049169 -0.000713776 0.002876192 5 1 -0.000023395 -0.000005169 0.000228738 6 1 -0.000124732 -0.000048351 0.000211160 7 1 0.000121076 -0.000001591 0.000305981 8 1 0.000060965 0.000156092 0.000268396 9 6 0.003452107 -0.001466728 -0.008771362 10 6 0.003787487 -0.001319154 -0.008002806 11 6 0.011975546 0.004427467 -0.016975731 12 1 0.000839027 0.000167268 -0.001457897 13 1 -0.000283233 -0.000700474 -0.000300078 14 6 0.010947411 -0.002584838 -0.011061527 15 1 0.000278315 -0.000028861 -0.000539324 16 1 -0.000613848 0.000384846 -0.000092071 17 16 -0.023742384 -0.018826942 0.021719682 18 8 -0.006809587 0.012596118 0.011280888 19 8 -0.002319010 0.007090275 0.003867826 ------------------------------------------------------------------- Cartesian Forces: Max 0.023742384 RMS 0.006883990 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 = 0.000004927 at pt 33 Maximum DWI gradient std dev = 0.004424862 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 = 0.26850 NET REACTION COORDINATE UP TO THIS POINT = 3.76840 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.782306 -1.116784 -0.424348 2 6 0 -1.594905 -1.542906 0.168859 3 6 0 -2.141493 1.196591 -0.096539 4 6 0 -3.059373 0.252113 -0.557486 5 1 0 -3.496848 -1.850358 -0.796462 6 1 0 -1.386039 -2.606213 0.268289 7 1 0 -2.348984 2.259705 -0.209782 8 1 0 -3.984582 0.574165 -1.031395 9 6 0 -0.641065 -0.600371 0.596496 10 6 0 -0.925913 0.775448 0.465159 11 6 0 0.747586 -0.976703 0.930835 12 1 0 0.930270 -2.055694 0.986706 13 1 0 1.114536 -0.554790 1.878009 14 6 0 0.248936 1.689562 0.646526 15 1 0 0.048828 2.744623 0.385931 16 1 0 0.716005 1.635956 1.644114 17 16 0 1.853665 -0.227281 -0.502723 18 8 0 1.237357 1.303909 -0.362662 19 8 0 3.200898 -0.616523 -0.126917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394058 0.000000 3 C 2.422768 2.806072 0.000000 4 C 1.402987 2.427826 1.395354 0.000000 5 H 1.089573 2.154939 3.407459 2.160759 0.000000 6 H 2.155854 1.088178 3.894243 3.413499 2.482041 7 H 3.410937 3.895107 1.089077 2.157771 4.307482 8 H 2.161778 3.410742 2.158321 1.088265 2.484228 9 C 2.427698 1.407500 2.441445 2.811870 3.414425 10 C 2.796062 2.431072 1.403745 2.423083 3.885389 11 C 3.783686 2.527539 3.758388 4.268257 4.664981 12 H 4.081157 2.703393 4.602880 4.860839 4.777157 13 H 4.560928 3.352408 4.191409 4.899413 5.485997 14 C 4.267409 3.751902 2.551337 3.802737 5.352023 15 H 4.856165 4.596943 2.725195 4.094332 5.923151 16 H 4.908594 4.197839 3.374643 4.584271 5.988233 17 S 4.721185 3.751603 4.260714 4.936675 5.598987 18 O 4.692680 4.050750 3.391013 4.427879 5.705285 19 O 6.011443 4.893402 5.641759 6.334896 6.843277 6 7 8 9 10 6 H 0.000000 7 H 4.983270 0.000000 8 H 4.307715 2.488228 0.000000 9 C 2.164742 3.427406 3.899830 0.000000 10 C 3.418494 2.164185 3.411106 1.411122 0.000000 11 C 2.765252 4.622130 5.352471 1.477078 2.467283 12 H 2.486861 5.550474 5.928293 2.176999 3.425317 13 H 3.612812 4.927091 5.978310 2.174049 2.815868 14 C 4.611929 2.794193 4.688519 2.457315 1.499590 15 H 5.541130 2.517840 4.794591 3.421882 2.198646 16 H 4.930262 3.635953 5.511921 2.817854 2.196885 17 S 4.092610 4.892154 5.916666 2.751573 3.109392 18 O 4.750721 3.714668 5.314920 2.841608 2.375773 19 O 5.015479 6.251459 7.339410 3.909509 4.395305 11 12 13 14 15 11 C 0.000000 12 H 1.095772 0.000000 13 H 1.099911 1.755303 0.000000 14 C 2.727353 3.821895 2.702393 0.000000 15 H 3.825369 4.917409 3.774673 1.105037 0.000000 16 H 2.708459 3.755846 2.238951 1.102818 1.804797 17 S 1.959626 2.532618 2.514252 2.751403 3.588782 18 O 2.667246 3.633460 2.913838 1.464297 2.012126 19 O 2.695794 2.909831 2.894209 3.824961 4.636363 16 17 18 19 16 H 0.000000 17 S 3.061835 0.000000 18 O 2.099812 1.656501 0.000000 19 O 3.792744 1.451818 2.756652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729901 0.7235880 0.6056641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4290684838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= 0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640572293458E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000840738 0.000578035 0.002527691 2 6 0.001035362 -0.000457354 0.001068527 3 6 0.001874203 0.000066284 0.001757478 4 6 0.000067239 -0.000293866 0.002926442 5 1 -0.000084819 0.000012147 0.000321435 6 1 -0.000113555 -0.000056971 0.000229784 7 1 0.000073858 0.000004281 0.000328224 8 1 0.000005375 0.000112587 0.000333290 9 6 0.003738849 -0.001222063 -0.008410040 10 6 0.003729126 -0.001054080 -0.007126208 11 6 0.008640457 0.002310813 -0.013312819 12 1 0.000623632 0.000020435 -0.001196009 13 1 -0.000156512 -0.000642720 -0.000345613 14 6 0.005197154 0.000014624 -0.005982529 15 1 0.000041436 0.000077571 -0.000304796 16 1 -0.000442274 0.000303828 -0.000063829 17 16 -0.020484322 -0.016369687 0.017118425 18 8 -0.000296898 0.009149450 0.006166966 19 8 -0.002607571 0.007446685 0.003963580 ------------------------------------------------------------------- Cartesian Forces: Max 0.020484322 RMS 0.005430163 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 = 0.000002997 at pt 33 Maximum DWI gradient std dev = 0.004157857 at pt 35 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 = 0.26810 NET REACTION COORDINATE UP TO THIS POINT = 4.03650 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783374 -1.116154 -0.420566 2 6 0 -1.593484 -1.543673 0.169857 3 6 0 -2.139138 1.196657 -0.094506 4 6 0 -3.059333 0.251841 -0.553303 5 1 0 -3.498834 -1.850059 -0.790174 6 1 0 -1.387758 -2.607273 0.272114 7 1 0 -2.348120 2.259833 -0.204246 8 1 0 -3.985041 0.575695 -1.025169 9 6 0 -0.635883 -0.601906 0.584929 10 6 0 -0.920777 0.774110 0.455650 11 6 0 0.757617 -0.975003 0.914527 12 1 0 0.938587 -2.056346 0.968908 13 1 0 1.112680 -0.564957 1.873492 14 6 0 0.253904 1.690698 0.640136 15 1 0 0.048478 2.746378 0.381889 16 1 0 0.709766 1.640689 1.643786 17 16 0 1.843666 -0.235305 -0.494946 18 8 0 1.239318 1.312338 -0.357652 19 8 0 3.198082 -0.608410 -0.122579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395425 0.000000 3 C 2.422901 2.806606 0.000000 4 C 1.401850 2.428074 1.396399 0.000000 5 H 1.089546 2.155434 3.408109 2.160383 0.000000 6 H 2.156614 1.088129 3.894723 3.413211 2.481627 7 H 3.410796 3.895650 1.089064 2.158634 4.307978 8 H 2.161459 3.411651 2.158491 1.088336 2.485137 9 C 2.426353 1.405777 2.440541 2.810261 3.412519 10 C 2.794659 2.430294 1.402007 2.421605 3.883905 11 C 3.786953 2.530927 3.758384 4.269518 4.667881 12 H 4.082596 2.704200 4.602746 4.860887 4.777827 13 H 4.554750 3.344185 4.189347 4.895118 5.478381 14 C 4.269492 3.754352 2.551554 3.804228 5.354045 15 H 4.856178 4.598427 2.722912 4.093384 5.923208 16 H 4.905482 4.197331 3.366761 4.578450 5.985132 17 S 4.710724 3.737350 4.251305 4.927486 5.588998 18 O 4.699317 4.057072 3.390663 4.431855 5.712961 19 O 6.010359 4.890740 5.634268 6.330940 6.843688 6 7 8 9 10 6 H 0.000000 7 H 4.983767 0.000000 8 H 4.308145 2.487920 0.000000 9 C 2.164409 3.426968 3.898208 0.000000 10 C 3.418407 2.163364 3.409092 1.411134 0.000000 11 C 2.771216 4.621842 5.353494 1.479756 2.467178 12 H 2.490166 5.550508 5.928415 2.177565 3.425222 13 H 3.603839 4.926822 5.974118 2.172379 2.817503 14 C 4.615523 2.794177 4.688831 2.459838 1.501348 15 H 5.544042 2.514749 4.791759 3.423534 2.198804 16 H 4.932167 3.626186 5.504430 2.821557 2.195745 17 S 4.081264 4.886849 5.908696 2.729228 3.092684 18 O 4.760408 3.713623 5.318097 2.840628 2.370055 19 O 5.018084 6.244506 7.335805 3.898704 4.383003 11 12 13 14 15 11 C 0.000000 12 H 1.097730 0.000000 13 H 1.101735 1.752946 0.000000 14 C 2.726716 3.823247 2.710469 0.000000 15 H 3.825605 4.919659 3.784488 1.106052 0.000000 16 H 2.715871 3.765088 2.253881 1.103459 1.803395 17 S 1.926984 2.505639 2.500502 2.743218 3.589146 18 O 2.661278 3.632937 2.918609 1.452508 2.005366 19 O 2.676910 2.897099 2.887056 3.812587 4.629157 16 17 18 19 16 H 0.000000 17 S 3.062557 0.000000 18 O 2.096185 1.667119 0.000000 19 O 3.790806 1.453378 2.753414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810566 0.7263798 0.6064497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6588015281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000043 -0.000033 -0.000058 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662798406494E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000665224 0.000300880 0.002707483 2 6 0.000944422 -0.000577470 0.000362224 3 6 0.001445959 0.000016958 0.001120617 4 6 -0.000019952 -0.000093003 0.002885287 5 1 -0.000140381 0.000021086 0.000405456 6 1 -0.000085614 -0.000055145 0.000210205 7 1 0.000035989 0.000003193 0.000314772 8 1 -0.000052390 0.000068645 0.000389873 9 6 0.003410367 -0.000960937 -0.007643356 10 6 0.003402707 -0.000780760 -0.006150249 11 6 0.005349908 0.000173001 -0.009268658 12 1 0.000367377 -0.000122191 -0.000885290 13 1 -0.000112254 -0.000597496 -0.000285121 14 6 0.002197805 0.001308555 -0.003284044 15 1 -0.000059432 0.000117719 -0.000192190 16 1 -0.000327853 0.000250948 -0.000039841 17 16 -0.016448711 -0.013349959 0.011749503 18 8 0.003395276 0.006703252 0.003569439 19 8 -0.002637999 0.007572724 0.004033890 ------------------------------------------------------------------- Cartesian Forces: Max 0.016448711 RMS 0.004214633 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 = 0.000001736 at pt 33 Maximum DWI gradient std dev = 0.003465106 at pt 36 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 = 0.26821 NET REACTION COORDINATE UP TO THIS POINT = 4.30470 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784635 -1.115770 -0.415550 2 6 0 -1.591871 -1.544793 0.169916 3 6 0 -2.136765 1.196673 -0.092956 4 6 0 -3.059536 0.251698 -0.548043 5 1 0 -3.502503 -1.849605 -0.780613 6 1 0 -1.389270 -2.608563 0.276096 7 1 0 -2.347646 2.259960 -0.197908 8 1 0 -3.986820 0.576820 -1.016097 9 6 0 -0.630253 -0.603449 0.571889 10 6 0 -0.914896 0.772882 0.445169 11 6 0 0.764892 -0.976384 0.900755 12 1 0 0.943803 -2.059939 0.952760 13 1 0 1.110432 -0.577181 1.869401 14 6 0 0.256810 1.693429 0.635154 15 1 0 0.047075 2.749018 0.377896 16 1 0 0.703595 1.645834 1.643399 17 16 0 1.833667 -0.243451 -0.488595 18 8 0 1.245303 1.320363 -0.353430 19 8 0 3.194616 -0.597958 -0.116970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396251 0.000000 3 C 2.423055 2.807427 0.000000 4 C 1.401105 2.428351 1.396992 0.000000 5 H 1.089550 2.155674 3.408507 2.160043 0.000000 6 H 2.157278 1.088084 3.895481 3.413223 2.481614 7 H 3.410848 3.896491 1.089066 2.159282 4.308337 8 H 2.161196 3.412279 2.158497 1.088409 2.485468 9 C 2.424638 1.404429 2.439680 2.808370 3.410570 10 C 2.793522 2.430160 1.400765 2.420245 3.882743 11 C 3.788301 2.532103 3.758890 4.270065 4.669066 12 H 4.082276 2.703306 4.603145 4.860329 4.776867 13 H 4.547815 3.335711 4.188280 4.890778 5.469992 14 C 4.271530 3.757679 2.550709 3.804826 5.356298 15 H 4.856411 4.600676 2.720411 4.092066 5.923595 16 H 4.902395 4.197668 3.359214 4.572438 5.982072 17 S 4.700531 3.723096 4.242031 4.918551 5.580297 18 O 4.709459 4.066026 3.394339 4.439770 5.724757 19 O 6.009053 4.887664 5.625380 6.326307 6.845323 6 7 8 9 10 6 H 0.000000 7 H 4.984545 0.000000 8 H 4.308561 2.487828 0.000000 9 C 2.164274 3.426535 3.896316 0.000000 10 C 3.418740 2.162805 3.407412 1.411158 0.000000 11 C 2.773918 4.622648 5.354020 1.481102 2.467626 12 H 2.490399 5.551504 5.927895 2.178090 3.425972 13 H 3.593555 4.927620 5.969908 2.171224 2.820117 14 C 4.620134 2.792515 4.688480 2.463034 1.502131 15 H 5.547714 2.511059 4.788943 3.425704 2.198870 16 H 4.934520 3.616301 5.496881 2.826050 2.194837 17 S 4.070114 4.882105 5.901625 2.706498 3.075621 18 O 4.772184 3.717030 5.326077 2.841651 2.367268 19 O 5.020861 6.236258 7.332227 3.886409 4.368442 11 12 13 14 15 11 C 0.000000 12 H 1.099457 0.000000 13 H 1.103194 1.751162 0.000000 14 C 2.730677 3.828917 2.721710 0.000000 15 H 3.829787 4.925511 3.797225 1.106544 0.000000 16 H 2.726042 3.777225 2.271209 1.103829 1.802646 17 S 1.899938 2.483746 2.488894 2.738758 3.591322 18 O 2.660605 3.636410 2.925721 1.446927 2.002909 19 O 2.661302 2.889268 2.879223 3.800901 4.621055 16 17 18 19 16 H 0.000000 17 S 3.064614 0.000000 18 O 2.094447 1.676292 0.000000 19 O 3.786645 1.454634 2.745120 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872484 0.7290487 0.6071011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8356986694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000126 -0.000079 0.000036 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680066771494E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.02D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000702493 0.000107545 0.002693421 2 6 0.000791581 -0.000597352 -0.000243456 3 6 0.001156232 -0.000016051 0.000600712 4 6 -0.000194969 -0.000045270 0.002799443 5 1 -0.000181321 0.000023238 0.000454281 6 1 -0.000051628 -0.000047801 0.000147148 7 1 0.000017993 -0.000002583 0.000259276 8 1 -0.000099385 0.000036704 0.000429640 9 6 0.002637043 -0.000758251 -0.006450741 10 6 0.002947422 -0.000532380 -0.005230968 11 6 0.002640880 -0.001489023 -0.005681116 12 1 0.000137571 -0.000218732 -0.000597329 13 1 -0.000123694 -0.000548537 -0.000180638 14 6 0.001183267 0.001511801 -0.002292983 15 1 -0.000057922 0.000108654 -0.000178226 16 1 -0.000257982 0.000214151 -0.000038507 17 16 -0.012321889 -0.010185493 0.006799907 18 8 0.004903508 0.004974517 0.002728146 19 8 -0.002424215 0.007464863 0.003981989 ------------------------------------------------------------------- Cartesian Forces: Max 0.012321889 RMS 0.003220622 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 = 0.000001001 at pt 33 Maximum DWI gradient std dev = 0.003492696 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 = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.57296 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786535 -1.115645 -0.409442 2 6 0 -1.590331 -1.546192 0.168790 3 6 0 -2.134312 1.196624 -0.092078 4 6 0 -3.060273 0.251561 -0.541600 5 1 0 -3.508149 -1.849085 -0.767910 6 1 0 -1.390339 -2.610014 0.278961 7 1 0 -2.347243 2.260000 -0.191913 8 1 0 -3.990229 0.577630 -1.003836 9 6 0 -0.625111 -0.605043 0.558488 10 6 0 -0.908559 0.771802 0.433928 11 6 0 0.768797 -0.981054 0.890494 12 1 0 0.945096 -2.066475 0.939318 13 1 0 1.106987 -0.591216 1.866618 14 6 0 0.259253 1.696621 0.630208 15 1 0 0.046035 2.751719 0.372546 16 1 0 0.697306 1.651347 1.642698 17 16 0 1.824424 -0.251116 -0.484326 18 8 0 1.254413 1.327835 -0.348887 19 8 0 3.190803 -0.585115 -0.110107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396648 0.000000 3 C 2.423366 2.808381 0.000000 4 C 1.400589 2.428435 1.397361 0.000000 5 H 1.089569 2.155731 3.408888 2.159751 0.000000 6 H 2.157868 1.088049 3.896364 3.413298 2.481948 7 H 3.411052 3.897451 1.089072 2.159750 4.308603 8 H 2.160872 3.412504 2.158445 1.088486 2.485359 9 C 2.422675 1.403308 2.438632 2.806060 3.408647 10 C 2.792942 2.430681 1.399866 2.419128 3.882182 11 C 3.787919 2.530953 3.759756 4.269895 4.668623 12 H 4.080232 2.700518 4.603731 4.858949 4.774230 13 H 4.540373 3.327180 4.187944 4.886291 5.460994 14 C 4.273936 3.761609 2.549676 3.805336 5.359111 15 H 4.857105 4.603396 2.718108 4.090917 5.924548 16 H 4.899456 4.198803 3.351758 4.566175 5.979123 17 S 4.691903 3.710031 4.233367 4.910827 5.574070 18 O 4.722660 4.076835 3.400974 4.451069 5.740243 19 O 6.008296 4.884740 5.615315 6.321563 6.848816 6 7 8 9 10 6 H 0.000000 7 H 4.985421 0.000000 8 H 4.308836 2.487768 0.000000 9 C 2.164167 3.425976 3.894046 0.000000 10 C 3.419475 2.162458 3.406106 1.411227 0.000000 11 C 2.772968 4.624472 5.354093 1.481415 2.468700 12 H 2.487119 5.553159 5.926599 2.178616 3.427430 13 H 3.582296 4.929370 5.965511 2.170613 2.823622 14 C 4.625108 2.790538 4.688319 2.466759 1.502531 15 H 5.551587 2.507625 4.786703 3.428245 2.198884 16 H 4.937331 3.606319 5.489080 2.831183 2.193975 17 S 4.059767 4.877911 5.896346 2.685693 3.059207 18 O 4.784930 3.723641 5.338355 2.844636 2.366520 19 O 5.023789 6.226663 7.329253 3.874096 4.352237 11 12 13 14 15 11 C 0.000000 12 H 1.100729 0.000000 13 H 1.104158 1.749996 0.000000 14 C 2.738124 3.837554 2.735244 0.000000 15 H 3.837219 4.934019 3.812228 1.106836 0.000000 16 H 2.738696 3.791879 2.290647 1.104118 1.802293 17 S 1.880767 2.468908 2.481395 2.735986 3.593594 18 O 2.665118 3.643691 2.934783 1.443943 2.002021 19 O 2.650298 2.887719 2.872241 3.787924 4.610529 16 17 18 19 16 H 0.000000 17 S 3.068222 0.000000 18 O 2.093188 1.684144 0.000000 19 O 3.780425 1.455537 2.732398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918929 0.7313932 0.6075472 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9608268909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000212 -0.000132 0.000111 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693704475696E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000897760 -0.000014038 0.002516708 2 6 0.000512869 -0.000560999 -0.000665911 3 6 0.000962158 -0.000049929 0.000185050 4 6 -0.000419515 -0.000039274 0.002698744 5 1 -0.000203990 0.000025144 0.000454558 6 1 -0.000026763 -0.000042073 0.000059843 7 1 0.000021531 -0.000007972 0.000174079 8 1 -0.000129081 0.000022826 0.000449101 9 6 0.001749629 -0.000647935 -0.005048701 10 6 0.002451829 -0.000381430 -0.004409591 11 6 0.000866989 -0.002328900 -0.003234381 12 1 -0.000013850 -0.000250144 -0.000388735 13 1 -0.000140328 -0.000481080 -0.000098189 14 6 0.000967300 0.001189179 -0.001981756 15 1 -0.000017631 0.000074793 -0.000199569 16 1 -0.000211976 0.000177410 -0.000048345 17 16 -0.008737319 -0.007403014 0.003279980 18 8 0.005300920 0.003583032 0.002499170 19 8 -0.002035013 0.007134402 0.003757944 ------------------------------------------------------------------- Cartesian Forces: Max 0.008737319 RMS 0.002490066 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 = 0.000000439 at pt 33 Maximum DWI gradient std dev = 0.003271349 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 = 0.26828 NET REACTION COORDINATE UP TO THIS POINT = 4.84124 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.789516 -1.115723 -0.402587 2 6 0 -1.589346 -1.547766 0.166534 3 6 0 -2.131783 1.196465 -0.092047 4 6 0 -3.061839 0.251440 -0.534013 5 1 0 -3.515737 -1.848473 -0.753118 6 1 0 -1.391107 -2.611597 0.279556 7 1 0 -2.346366 2.259906 -0.187626 8 1 0 -3.995325 0.578460 -0.988593 9 6 0 -0.621167 -0.606808 0.545935 10 6 0 -0.902189 0.770742 0.422360 11 6 0 0.769800 -0.988026 0.883190 12 1 0 0.943125 -2.074884 0.928360 13 1 0 1.102439 -0.606010 1.864904 14 6 0 0.261926 1.699365 0.624753 15 1 0 0.046117 2.753766 0.365306 16 1 0 0.690936 1.656790 1.641537 17 16 0 1.816514 -0.257882 -0.481991 18 8 0 1.265791 1.334287 -0.343713 19 8 0 3.187113 -0.570296 -0.102320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396771 0.000000 3 C 2.423894 2.809254 0.000000 4 C 1.400203 2.428198 1.397644 0.000000 5 H 1.089583 2.155729 3.409397 2.159552 0.000000 6 H 2.158356 1.088029 3.897182 3.413242 2.482504 7 H 3.411373 3.898318 1.089077 2.160052 4.308828 8 H 2.160471 3.412314 2.158359 1.088568 2.485047 9 C 2.420832 1.402398 2.437371 2.803526 3.407023 10 C 2.793080 2.431690 1.399198 2.418349 3.882354 11 C 3.786589 2.528334 3.760621 4.269215 4.667301 12 H 4.077256 2.696598 4.604130 4.856959 4.770753 13 H 4.533060 3.319197 4.187931 4.881724 5.452091 14 C 4.276851 3.765772 2.548834 3.806132 5.362502 15 H 4.858335 4.606238 2.716175 4.090208 5.926068 16 H 4.896817 4.200536 3.344392 4.559753 5.976399 17 S 4.685906 3.699226 4.225664 4.905145 5.571032 18 O 4.738305 4.088813 3.409669 4.465104 5.758523 19 O 6.008972 4.882857 5.604659 6.317516 6.854595 6 7 8 9 10 6 H 0.000000 7 H 4.986213 0.000000 8 H 4.308899 2.487544 0.000000 9 C 2.164012 3.425270 3.891603 0.000000 10 C 3.420476 2.162253 3.405180 1.411343 0.000000 11 C 2.769454 4.626683 5.353864 1.481167 2.470056 12 H 2.481461 5.554870 5.924798 2.179106 3.429112 13 H 3.571201 4.931593 5.960923 2.170367 2.827528 14 C 4.629911 2.788791 4.688657 2.470729 1.502820 15 H 5.555185 2.504717 4.785212 3.430940 2.198845 16 H 4.940549 3.596497 5.481005 2.836518 2.193062 17 S 4.050773 4.873959 5.893521 2.668458 3.044218 18 O 4.797663 3.732132 5.354109 2.849549 2.367400 19 O 5.027210 6.215843 7.327519 3.863232 4.335442 11 12 13 14 15 11 C 0.000000 12 H 1.101518 0.000000 13 H 1.104693 1.749310 0.000000 14 C 2.747143 3.847228 2.749398 0.000000 15 H 3.846157 4.943431 3.827885 1.107089 0.000000 16 H 2.752519 3.807573 2.310734 1.104406 1.802197 17 S 1.868807 2.460365 2.477703 2.733577 3.594752 18 O 2.672908 3.653044 2.944388 1.441857 2.001307 19 O 2.643696 2.891637 2.866550 3.773157 4.597164 16 17 18 19 16 H 0.000000 17 S 3.072827 0.000000 18 O 2.091813 1.690391 0.000000 19 O 3.772512 1.456123 2.716098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959229 0.7332127 0.6077223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0418446306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704810197822E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001134358 -0.000058387 0.002265420 2 6 0.000160089 -0.000500714 -0.000870577 3 6 0.000808777 -0.000091625 -0.000133428 4 6 -0.000648105 -0.000007895 0.002574602 5 1 -0.000210986 0.000029460 0.000418157 6 1 -0.000020206 -0.000039989 -0.000018808 7 1 0.000037309 -0.000009670 0.000083945 8 1 -0.000142602 0.000023338 0.000448047 9 6 0.001013244 -0.000612044 -0.003781057 10 6 0.001966942 -0.000342079 -0.003679652 11 6 -0.000027201 -0.002431200 -0.001968187 12 1 -0.000081504 -0.000233058 -0.000268444 13 1 -0.000137590 -0.000399655 -0.000059338 14 6 0.000907366 0.000746642 -0.001822140 15 1 0.000018171 0.000036638 -0.000212592 16 1 -0.000178008 0.000137580 -0.000059193 17 16 -0.005933104 -0.005299675 0.001355001 18 8 0.005153834 0.002444203 0.002321861 19 8 -0.001552067 0.006608130 0.003406383 ------------------------------------------------------------------- Cartesian Forces: Max 0.006608130 RMS 0.001984569 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 = 0.000000157 at pt 33 Maximum DWI gradient std dev = 0.003179984 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 = 0.26859 NET REACTION COORDINATE UP TO THIS POINT = 5.10984 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.793835 -1.115848 -0.395237 2 6 0 -1.589341 -1.549428 0.163477 3 6 0 -2.129249 1.196156 -0.092915 4 6 0 -3.064446 0.251462 -0.525415 5 1 0 -3.525061 -1.847631 -0.737286 6 1 0 -1.392089 -2.613319 0.277638 7 1 0 -2.344588 2.259695 -0.185854 8 1 0 -4.001988 0.579682 -0.970884 9 6 0 -0.618583 -0.608878 0.534674 10 6 0 -0.896149 0.769487 0.410832 11 6 0 0.768972 -0.995963 0.877403 12 1 0 0.939314 -2.083898 0.918774 13 1 0 1.097321 -0.620544 1.863425 14 6 0 0.264864 1.701208 0.618756 15 1 0 0.047289 2.754802 0.356455 16 1 0 0.684526 1.661703 1.639884 17 16 0 1.810209 -0.263698 -0.480908 18 8 0 1.278588 1.339442 -0.338062 19 8 0 3.184007 -0.554103 -0.093960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.424549 2.809888 0.000000 4 C 1.399898 2.427697 1.397890 0.000000 5 H 1.089585 2.155762 3.410007 2.159456 0.000000 6 H 2.158720 1.088029 3.897797 3.413011 2.483126 7 H 3.411738 3.898954 1.089092 2.160207 4.309028 8 H 2.160052 3.411854 2.158245 1.088649 2.484728 9 C 2.419395 1.401710 2.436006 2.801110 3.405878 10 C 2.793823 2.432913 1.398694 2.417937 3.883125 11 C 3.785178 2.525401 3.761195 4.268379 4.665970 12 H 4.074327 2.692624 4.604166 4.854862 4.767494 13 H 4.526364 3.312220 4.187890 4.877218 5.443882 14 C 4.280143 3.769879 2.548201 3.807255 5.366250 15 H 4.859934 4.608925 2.714521 4.089902 5.927929 16 H 4.894436 4.202572 3.337163 4.553251 5.973859 17 S 4.683024 3.691243 4.219128 4.902002 5.571326 18 O 4.755665 4.101479 3.419647 4.481155 5.778569 19 O 6.011731 4.882806 5.594112 6.314923 6.862847 6 7 8 9 10 6 H 0.000000 7 H 4.986817 0.000000 8 H 4.308786 2.487105 0.000000 9 C 2.163831 3.424465 3.889319 0.000000 10 C 3.421560 2.162113 3.404615 1.411477 0.000000 11 C 2.765094 4.628615 5.353586 1.480746 2.471260 12 H 2.475234 5.556169 5.923000 2.179509 3.430558 13 H 3.561325 4.933767 5.956241 2.170263 2.831278 14 C 4.634329 2.787210 4.689435 2.474681 1.503092 15 H 5.558304 2.502060 4.784310 3.433582 2.198751 16 H 4.944074 3.586983 5.472687 2.841676 2.192066 17 S 4.043616 4.870001 5.893471 2.655106 3.031013 18 O 4.809982 3.741315 5.372354 2.856025 2.369636 19 O 5.031810 6.204133 7.327550 3.854591 4.319071 11 12 13 14 15 11 C 0.000000 12 H 1.101967 0.000000 13 H 1.104985 1.748924 0.000000 14 C 2.756040 3.856413 2.762738 0.000000 15 H 3.854925 4.952265 3.842719 1.107339 0.000000 16 H 2.766170 3.822884 2.330026 1.104708 1.802256 17 S 1.861557 2.455748 2.476176 2.730972 3.594496 18 O 2.681638 3.662513 2.953125 1.440144 2.000424 19 O 2.640300 2.899061 2.861823 3.757098 4.581563 16 17 18 19 16 H 0.000000 17 S 3.077676 0.000000 18 O 2.090224 1.695017 0.000000 19 O 3.763431 1.456497 2.697353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003764 0.7344010 0.6075843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0901898874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714076816904E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001321764 -0.000035963 0.002020816 2 6 -0.000174836 -0.000430717 -0.000896120 3 6 0.000660135 -0.000127409 -0.000348065 4 6 -0.000834890 0.000056062 0.002409082 5 1 -0.000208366 0.000034967 0.000369628 6 1 -0.000029392 -0.000037926 -0.000067845 7 1 0.000052540 -0.000008868 0.000010937 8 1 -0.000143684 0.000030334 0.000429078 9 6 0.000505348 -0.000609218 -0.002844006 10 6 0.001523981 -0.000365247 -0.003050388 11 6 -0.000369276 -0.002157313 -0.001440425 12 1 -0.000095720 -0.000196637 -0.000207787 13 1 -0.000122918 -0.000320970 -0.000050048 14 6 0.000813464 0.000363341 -0.001663319 15 1 0.000036222 0.000005173 -0.000207362 16 1 -0.000152023 0.000099729 -0.000066759 17 16 -0.003766461 -0.003810458 0.000509529 18 8 0.004674200 0.001578706 0.002081081 19 8 -0.001046563 0.005932416 0.003011974 ------------------------------------------------------------------- Cartesian Forces: Max 0.005932416 RMS 0.001614177 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003651119 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 = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 5.37869 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799571 -1.115827 -0.387419 2 6 0 -1.590547 -1.551109 0.160003 3 6 0 -2.126834 1.195710 -0.094594 4 6 0 -3.068180 0.251777 -0.515976 5 1 0 -3.535982 -1.846402 -0.720796 6 1 0 -1.393888 -2.615165 0.273774 7 1 0 -2.341850 2.259424 -0.186615 8 1 0 -4.010032 0.581546 -0.951268 9 6 0 -0.617172 -0.611335 0.524417 10 6 0 -0.890665 0.767873 0.399477 11 6 0 0.767208 -1.004024 0.871911 12 1 0 0.934794 -2.092786 0.909472 13 1 0 1.091938 -0.634392 1.861533 14 6 0 0.267833 1.702048 0.612333 15 1 0 0.049125 2.754785 0.346537 16 1 0 0.678006 1.665826 1.637771 17 16 0 1.805673 -0.268668 -0.480442 18 8 0 1.291983 1.343305 -0.332191 19 8 0 3.181853 -0.537104 -0.085212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.425185 2.810238 0.000000 4 C 1.399649 2.427085 1.398107 0.000000 5 H 1.089579 2.155857 3.410612 2.159432 0.000000 6 H 2.158966 1.088042 3.898163 3.412669 2.483693 7 H 3.412060 3.899328 1.089123 2.160251 4.309189 8 H 2.159680 3.411312 2.158129 1.088721 2.484507 9 C 2.418433 1.401224 2.434680 2.799074 3.405201 10 C 2.794897 2.434103 1.398308 2.417846 3.884217 11 C 3.784220 2.522919 3.761442 4.267724 4.665164 12 H 4.072082 2.689324 4.603902 4.853109 4.765114 13 H 4.520333 3.306252 4.187625 4.872825 5.436454 14 C 4.283560 3.773752 2.547657 3.808589 5.370078 15 H 4.861625 4.611295 2.712953 4.089813 5.929850 16 H 4.892088 4.204617 3.330049 4.546654 5.971288 17 S 4.683439 3.686344 4.214011 4.901690 5.574970 18 O 4.774012 4.114470 3.430240 4.498470 5.799525 19 O 6.016949 4.885093 5.584343 6.314333 6.873684 6 7 8 9 10 6 H 0.000000 7 H 4.987205 0.000000 8 H 4.308585 2.486524 0.000000 9 C 2.163664 3.423644 3.887429 0.000000 10 C 3.422569 2.161982 3.404362 1.411603 0.000000 11 C 2.761137 4.629991 5.353507 1.480360 2.472116 12 H 2.469767 5.556936 5.921630 2.179808 3.431583 13 H 3.552994 4.935584 5.951509 2.170131 2.834550 14 C 4.638347 2.785576 4.690469 2.478449 1.503366 15 H 5.560930 2.499279 4.783725 3.436039 2.198597 16 H 4.947738 3.577746 5.464108 2.846491 2.190986 17 S 4.038821 4.866162 5.896352 2.645249 3.019754 18 O 4.821885 3.750361 5.392114 2.863437 2.372849 19 O 5.038314 6.192104 7.329709 3.848344 4.303869 11 12 13 14 15 11 C 0.000000 12 H 1.102224 0.000000 13 H 1.105183 1.748721 0.000000 14 C 2.763980 3.864439 2.774636 0.000000 15 H 3.862682 4.959863 3.856060 1.107581 0.000000 16 H 2.778957 3.837124 2.347853 1.105023 1.802389 17 S 1.856884 2.453099 2.475484 2.728155 3.593135 18 O 2.689834 3.670971 2.960360 1.438647 1.999411 19 O 2.639055 2.908405 2.857802 3.740573 4.564748 16 17 18 19 16 H 0.000000 17 S 3.082325 0.000000 18 O 2.088477 1.698326 0.000000 19 O 3.753775 1.456755 2.677414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058932 0.7349215 0.6071015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134712158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721880186704E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001428716 0.000023104 0.001819683 2 6 -0.000439137 -0.000356545 -0.000812707 3 6 0.000502834 -0.000143619 -0.000460668 4 6 -0.000952236 0.000133501 0.002200442 5 1 -0.000200364 0.000040646 0.000326327 6 1 -0.000045982 -0.000033698 -0.000086287 7 1 0.000059495 -0.000007877 -0.000035091 8 1 -0.000135615 0.000037826 0.000396434 9 6 0.000192794 -0.000606289 -0.002231574 10 6 0.001138863 -0.000399234 -0.002533220 11 6 -0.000447219 -0.001795472 -0.001249545 12 1 -0.000087205 -0.000159427 -0.000178166 13 1 -0.000107612 -0.000256640 -0.000052582 14 6 0.000666716 0.000086741 -0.001483272 15 1 0.000039281 -0.000016366 -0.000188863 16 1 -0.000132357 0.000067515 -0.000070015 17 16 -0.002044481 -0.002735059 0.000211812 18 8 0.003991803 0.000961441 0.001787801 19 8 -0.000570860 0.005159452 0.002639490 ------------------------------------------------------------------- Cartesian Forces: Max 0.005159452 RMS 0.001322574 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004431377 at pt 72 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 = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 5.64764 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806703 -1.115499 -0.379013 2 6 0 -1.593037 -1.552747 0.156434 3 6 0 -2.124714 1.195184 -0.096893 4 6 0 -3.073018 0.252496 -0.505882 5 1 0 -3.548461 -1.844668 -0.703474 6 1 0 -1.396963 -2.617077 0.268821 7 1 0 -2.338417 2.259168 -0.189369 8 1 0 -4.019225 0.584157 -0.930304 9 6 0 -0.616650 -0.614191 0.514610 10 6 0 -0.885876 0.765838 0.388263 11 6 0 0.765038 -1.011902 0.865966 12 1 0 0.930158 -2.101324 0.899635 13 1 0 1.086314 -0.647648 1.858901 14 6 0 0.270544 1.701958 0.605630 15 1 0 0.051156 2.753836 0.336073 16 1 0 0.671248 1.669040 1.635254 17 16 0 1.803103 -0.272851 -0.480182 18 8 0 1.305203 1.346003 -0.326372 19 8 0 3.180929 -0.519863 -0.076091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.425687 2.810335 0.000000 4 C 1.399439 2.426502 1.398290 0.000000 5 H 1.089572 2.156001 3.411114 2.159441 0.000000 6 H 2.159119 1.088060 3.898295 3.412298 2.484133 7 H 3.412276 3.899470 1.089165 2.160220 4.309289 8 H 2.159389 3.410828 2.158031 1.088779 2.484404 9 C 2.417893 1.400896 2.433523 2.797552 3.404896 10 C 2.796018 2.435089 1.398011 2.417976 3.885355 11 C 3.783919 2.521204 3.761514 4.267475 4.665074 12 H 4.070740 2.686968 4.603507 4.851945 4.763807 13 H 4.514723 3.300988 4.187107 4.868522 5.429527 14 C 4.286844 3.777276 2.547080 3.809961 5.373742 15 H 4.863174 4.613275 2.711322 4.089750 5.931622 16 H 4.889486 4.206401 3.322992 4.539889 5.968395 17 S 4.687281 3.684722 4.210675 4.904407 5.582087 18 O 4.792654 4.127427 3.440891 4.516282 5.820707 19 O 6.024806 4.889956 5.575990 6.316100 6.887191 6 7 8 9 10 6 H 0.000000 7 H 4.987388 0.000000 8 H 4.308371 2.485912 0.000000 9 C 2.163528 3.422902 3.886043 0.000000 10 C 3.423388 2.161844 3.404336 1.411710 0.000000 11 C 2.758155 4.630881 5.353798 1.480096 2.472665 12 H 2.465648 5.557284 5.920885 2.180006 3.432215 13 H 3.545937 4.936980 5.946725 2.169867 2.837297 14 C 4.641991 2.783735 4.691555 2.481923 1.503621 15 H 5.563118 2.496167 4.783223 3.438233 2.198384 16 H 4.951306 3.568695 5.455236 2.850906 2.189840 17 S 4.036932 4.862908 5.902251 2.638432 3.010594 18 O 4.833421 3.758803 5.412455 2.871085 2.376578 19 O 5.047213 6.180536 7.334218 3.844402 4.290402 11 12 13 14 15 11 C 0.000000 12 H 1.102379 0.000000 13 H 1.105359 1.748642 0.000000 14 C 2.770800 3.871238 2.785107 0.000000 15 H 3.869263 4.966169 3.867900 1.107809 0.000000 16 H 2.790707 3.850171 2.364179 1.105338 1.802545 17 S 1.853614 2.451375 2.474988 2.725361 3.591160 18 O 2.696880 3.678019 2.966139 1.437307 1.998364 19 O 2.639337 2.918738 2.854458 3.724456 4.547797 16 17 18 19 16 H 0.000000 17 S 3.086601 0.000000 18 O 2.086679 1.700663 0.000000 19 O 3.744127 1.456952 2.657527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2127027 0.7347655 0.6062460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142236895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728462755970E-01 A.U. after 16 cycles NFock= 15 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=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001458584 0.000088626 0.001663030 2 6 -0.000619535 -0.000281924 -0.000680638 3 6 0.000340839 -0.000139808 -0.000487586 4 6 -0.000998929 0.000203643 0.001964304 5 1 -0.000188388 0.000045858 0.000293383 6 1 -0.000062357 -0.000027895 -0.000083760 7 1 0.000057069 -0.000007436 -0.000055782 8 1 -0.000121777 0.000042980 0.000355162 9 6 0.000016344 -0.000586924 -0.001850166 10 6 0.000815645 -0.000416197 -0.002118401 11 6 -0.000420243 -0.001470631 -0.001190999 12 1 -0.000072838 -0.000128170 -0.000164759 13 1 -0.000095390 -0.000209888 -0.000058156 14 6 0.000493028 -0.000090435 -0.001292956 15 1 0.000033873 -0.000028632 -0.000163909 16 1 -0.000116869 0.000041649 -0.000069611 17 16 -0.000666983 -0.001914761 0.000150197 18 8 0.003226265 0.000538489 0.001463756 19 8 -0.000161171 0.004341456 0.002326892 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341456 RMS 0.001088830 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005373820 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 = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 5.91658 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815129 -1.114773 -0.369884 2 6 0 -1.596772 -1.554281 0.153017 3 6 0 -2.123085 1.194656 -0.099558 4 6 0 -3.078863 0.253672 -0.495338 5 1 0 -3.562425 -1.842382 -0.684991 6 1 0 -1.401534 -2.618975 0.263566 7 1 0 -2.334724 2.258985 -0.193341 8 1 0 -4.029302 0.587490 -0.908568 9 6 0 -0.616762 -0.617379 0.504769 10 6 0 -0.881882 0.763412 0.377148 11 6 0 0.762743 -1.019549 0.859107 12 1 0 0.925644 -2.109533 0.888570 13 1 0 1.080402 -0.660685 1.855366 14 6 0 0.272741 1.701076 0.598787 15 1 0 0.053011 2.752143 0.325514 16 1 0 0.664196 1.671277 1.632379 17 16 0 1.802691 -0.276221 -0.479900 18 8 0 1.317555 1.347690 -0.320927 19 8 0 3.181401 -0.503000 -0.066482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396777 0.000000 3 C 2.425998 2.810241 0.000000 4 C 1.399263 2.426036 1.398430 0.000000 5 H 1.089568 2.156166 3.411456 2.159454 0.000000 6 H 2.159197 1.088077 3.898240 3.411959 2.484413 7 H 3.412361 3.899428 1.089212 2.160145 4.309313 8 H 2.159189 3.410476 2.157964 1.088819 2.484399 9 C 2.417692 1.400690 2.432631 2.796585 3.404863 10 C 2.796977 2.435775 1.397786 2.418221 3.886336 11 C 3.784264 2.520281 3.761615 4.267734 4.665659 12 H 4.070213 2.685503 4.603130 4.851393 4.763426 13 H 4.509223 3.296022 4.186448 4.864293 5.422698 14 C 4.289787 3.780363 2.546396 3.811213 5.377052 15 H 4.864447 4.614848 2.709584 4.089596 5.933140 16 H 4.886393 4.207697 3.315978 4.532911 5.964925 17 S 4.694628 3.686512 4.209496 4.910254 5.592798 18 O 4.810945 4.139971 3.451148 4.533849 5.841515 19 O 6.035287 4.897378 5.569623 6.320394 6.903310 6 7 8 9 10 6 H 0.000000 7 H 4.987394 0.000000 8 H 4.308188 2.485365 0.000000 9 C 2.163431 3.422313 3.885185 0.000000 10 C 3.423956 2.161701 3.404448 1.411793 0.000000 11 C 2.756253 4.631494 5.354526 1.479977 2.473060 12 H 2.462909 5.557381 5.920737 2.180101 3.432566 13 H 3.539595 4.938093 5.941914 2.169412 2.839672 14 C 4.645257 2.781655 4.692523 2.485014 1.503827 15 H 5.564930 2.492728 4.782672 3.440118 2.198123 16 H 4.954509 3.559801 5.446093 2.854874 2.188649 17 S 4.038353 4.860822 5.911167 2.634334 3.003714 18 O 4.844534 3.766414 5.432504 2.878342 2.380380 19 O 5.058614 6.170275 7.341152 3.842584 4.279121 11 12 13 14 15 11 C 0.000000 12 H 1.102483 0.000000 13 H 1.105541 1.748658 0.000000 14 C 2.776630 3.876983 2.794499 0.000000 15 H 3.874804 4.971359 3.878579 1.108017 0.000000 16 H 2.801465 3.862141 2.379285 1.105639 1.802697 17 S 1.851207 2.450093 2.474466 2.722869 3.589020 18 O 2.702613 3.683594 2.970869 1.436102 1.997360 19 O 2.640728 2.929422 2.851765 3.709560 4.531715 16 17 18 19 16 H 0.000000 17 S 3.090411 0.000000 18 O 2.084943 1.702268 0.000000 19 O 3.734960 1.457116 2.638886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207740 0.7339463 0.6050025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0926243934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734029583843E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.75D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001425458 0.000140670 0.001535653 2 6 -0.000722023 -0.000211090 -0.000540109 3 6 0.000186752 -0.000124012 -0.000453151 4 6 -0.000990542 0.000252770 0.001725084 5 1 -0.000172667 0.000049919 0.000268462 6 1 -0.000073932 -0.000021701 -0.000071084 7 1 0.000048023 -0.000007196 -0.000058590 8 1 -0.000105829 0.000045047 0.000310704 9 6 -0.000076738 -0.000547964 -0.001604978 10 6 0.000553008 -0.000408367 -0.001781843 11 6 -0.000359841 -0.001210758 -0.001183547 12 1 -0.000059192 -0.000103328 -0.000161079 13 1 -0.000085545 -0.000178857 -0.000064395 14 6 0.000324289 -0.000191758 -0.001109531 15 1 0.000025364 -0.000033722 -0.000137707 16 1 -0.000103040 0.000021654 -0.000066608 17 16 0.000397817 -0.001264766 0.000170529 18 8 0.002480601 0.000261321 0.001127746 19 8 0.000158955 0.003532139 0.002094443 ------------------------------------------------------------------- Cartesian Forces: Max 0.003532139 RMS 0.000907688 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006386237 at pt 36 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 = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.18547 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824625 -1.113644 -0.360001 2 6 0 -1.601595 -1.555652 0.149918 3 6 0 -2.122120 1.194186 -0.102299 4 6 0 -3.085549 0.255274 -0.484547 5 1 0 -3.577618 -1.839592 -0.665220 6 1 0 -1.407538 -2.620773 0.258567 7 1 0 -2.331232 2.258912 -0.197748 8 1 0 -4.039968 0.591412 -0.886632 9 6 0 -0.617318 -0.620774 0.494627 10 6 0 -0.878752 0.760700 0.366192 11 6 0 0.760479 -1.026978 0.851051 12 1 0 0.921334 -2.117469 0.875679 13 1 0 1.074242 -0.673928 1.850830 14 6 0 0.274274 1.699568 0.591932 15 1 0 0.054456 2.749919 0.315248 16 1 0 0.656962 1.672506 1.629168 17 16 0 1.804524 -0.278700 -0.479499 18 8 0 1.328480 1.348536 -0.316225 19 8 0 3.183275 -0.487181 -0.056186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396850 0.000000 3 C 2.426109 2.810013 0.000000 4 C 1.399118 2.425721 1.398522 0.000000 5 H 1.089567 2.156325 3.411622 2.159453 0.000000 6 H 2.159213 1.088092 3.898046 3.411684 2.484527 7 H 3.412316 3.899249 1.089256 2.160049 4.309262 8 H 2.159077 3.410275 2.157928 1.088841 2.484465 9 C 2.417750 1.400580 2.432042 2.796141 3.405017 10 C 2.797668 2.436137 1.397626 2.418505 3.887056 11 C 3.785120 2.520015 3.761891 4.268480 4.666745 12 H 4.070231 2.684686 4.602838 4.851313 4.763628 13 H 4.503586 3.290994 4.185844 4.860171 5.415633 14 C 4.292262 3.782951 2.545598 3.812244 5.379884 15 H 4.865408 4.616035 2.707791 4.089322 5.934382 16 H 4.882712 4.208357 3.309088 4.525785 5.960765 17 S 4.705363 3.691669 4.210726 4.919143 5.606990 18 O 4.828306 4.151739 3.460669 4.550517 5.861379 19 O 6.048109 4.907045 5.565639 6.327155 6.921677 6 7 8 9 10 6 H 0.000000 7 H 4.987260 0.000000 8 H 4.308050 2.484934 0.000000 9 C 2.163370 3.421911 3.884816 0.000000 10 C 3.424260 2.161566 3.404631 1.411847 0.000000 11 C 2.755270 4.632033 5.355653 1.479988 2.473451 12 H 2.461257 5.557350 5.921004 2.180080 3.432746 13 H 3.533375 4.939177 5.937164 2.168752 2.841917 14 C 4.648115 2.779410 4.693276 2.487648 1.503961 15 H 5.566414 2.489128 4.782047 3.441660 2.197832 16 H 4.957112 3.551169 5.436834 2.858340 2.187445 17 S 4.043191 4.860384 5.922916 2.632728 2.999253 18 O 4.855059 3.773104 5.451498 2.884752 2.383929 19 O 5.072164 6.162049 7.350390 3.842623 4.270324 11 12 13 14 15 11 C 0.000000 12 H 1.102566 0.000000 13 H 1.105735 1.748746 0.000000 14 C 2.781653 3.881878 2.803258 0.000000 15 H 3.879498 4.975644 3.888534 1.108202 0.000000 16 H 2.811299 3.873184 2.393535 1.105912 1.802836 17 S 1.849409 2.449001 2.473853 2.720878 3.587046 18 O 2.707070 3.687763 2.975083 1.435035 1.996440 19 O 2.642801 2.939828 2.849491 3.696514 4.517332 16 17 18 19 16 H 0.000000 17 S 3.093636 0.000000 18 O 2.083374 1.703283 0.000000 19 O 3.726516 1.457262 2.622545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298981 0.7325164 0.6033872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0491774607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738779551136E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001345709 0.000170897 0.001420739 2 6 -0.000759878 -0.000148656 -0.000414934 3 6 0.000054138 -0.000104430 -0.000381667 4 6 -0.000946555 0.000276126 0.001506191 5 1 -0.000153987 0.000052199 0.000247287 6 1 -0.000079114 -0.000015931 -0.000056170 7 1 0.000036075 -0.000006738 -0.000051410 8 1 -0.000090850 0.000044362 0.000268148 9 6 -0.000123218 -0.000494242 -0.001429813 10 6 0.000348757 -0.000379541 -0.001502034 11 6 -0.000295657 -0.001009799 -0.001193474 12 1 -0.000048097 -0.000083313 -0.000162861 13 1 -0.000076635 -0.000159467 -0.000071015 14 6 0.000184322 -0.000240766 -0.000947015 15 1 0.000017000 -0.000033916 -0.000113543 16 1 -0.000089058 0.000006857 -0.000061858 17 16 0.001162426 -0.000750992 0.000198157 18 8 0.001828827 0.000091648 0.000798375 19 8 0.000377213 0.002785700 0.001946898 ------------------------------------------------------------------- Cartesian Forces: Max 0.002785700 RMS 0.000775682 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007337755 at pt 36 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 = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 6.45432 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.834840 -1.112183 -0.349500 2 6 0 -1.607235 -1.556822 0.147214 3 6 0 -2.121911 1.193809 -0.104823 4 6 0 -3.092844 0.257207 -0.473685 5 1 0 -3.593558 -1.836430 -0.644407 6 1 0 -1.414646 -2.622400 0.254104 7 1 0 -2.328312 2.258953 -0.201923 8 1 0 -4.050916 0.595707 -0.864970 9 6 0 -0.618179 -0.624211 0.484157 10 6 0 -0.876489 0.757856 0.355561 11 6 0 0.758333 -1.034177 0.841684 12 1 0 0.917255 -2.125149 0.860599 13 1 0 1.068004 -0.687674 1.845248 14 6 0 0.275130 1.697611 0.585172 15 1 0 0.055409 2.747381 0.305581 16 1 0 0.649837 1.672757 1.625622 17 16 0 1.808476 -0.280242 -0.478989 18 8 0 1.337641 1.348739 -0.312632 19 8 0 3.186339 -0.472983 -0.044971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396940 0.000000 3 C 2.426053 2.809694 0.000000 4 C 1.399006 2.425541 1.398568 0.000000 5 H 1.089567 2.156460 3.411633 2.159439 0.000000 6 H 2.159176 1.088105 3.897755 3.411474 2.484497 7 H 3.412170 3.898972 1.089294 2.159942 4.309153 8 H 2.159037 3.410201 2.157918 1.088847 2.484576 9 C 2.417992 1.400545 2.431728 2.796127 3.405291 10 C 2.798088 2.436213 1.397528 2.418787 3.887508 11 C 3.786277 2.520190 3.762393 4.269594 4.668086 12 H 4.070461 2.684207 4.602613 4.851477 4.764014 13 H 4.497701 3.285672 4.185488 4.856223 5.408158 14 C 4.294237 3.785028 2.544742 3.813029 5.382198 15 H 4.866097 4.616885 2.706056 4.088975 5.935382 16 H 4.878521 4.208354 3.302487 4.518687 5.955991 17 S 4.719033 3.699847 4.214352 4.930701 5.624149 18 O 4.844285 4.162456 3.469249 4.565805 5.879804 19 O 6.062665 4.918332 5.564108 6.336017 6.941564 6 7 8 9 10 6 H 0.000000 7 H 4.987018 0.000000 8 H 4.307952 2.484629 0.000000 9 C 2.163341 3.421680 3.884846 0.000000 10 C 3.424330 2.161451 3.404846 1.411868 0.000000 11 C 2.754912 4.632623 5.357058 1.480096 2.473932 12 H 2.460256 5.557248 5.921433 2.179927 3.432827 13 H 3.526819 4.940494 5.932595 2.167904 2.844253 14 C 4.650532 2.777145 4.693802 2.489792 1.504023 15 H 5.567608 2.485609 4.781401 3.442854 2.197531 16 H 4.958984 3.543010 5.427722 2.861270 2.186268 17 S 4.051129 4.861819 5.937065 2.633367 2.997191 18 O 4.864794 3.778883 5.468883 2.890093 2.387048 19 O 5.087092 6.156256 7.361546 3.844113 4.264031 11 12 13 14 15 11 C 0.000000 12 H 1.102648 0.000000 13 H 1.105939 1.748884 0.000000 14 C 2.786028 3.886088 2.811766 0.000000 15 H 3.883515 4.979194 3.898144 1.108361 0.000000 16 H 2.820252 3.883408 2.407225 1.106146 1.802962 17 S 1.848079 2.447949 2.473131 2.719465 3.585428 18 O 2.710412 3.690676 2.979283 1.434118 1.995622 19 O 2.645054 2.949314 2.847168 3.685607 4.505148 16 17 18 19 16 H 0.000000 17 S 3.096132 0.000000 18 O 2.082040 1.703801 0.000000 19 O 3.718726 1.457405 2.609214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397372 0.7305843 0.6014612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9864853563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742900658896E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.89D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001236346 0.000180682 0.001307792 2 6 -0.000749029 -0.000098186 -0.000316984 3 6 -0.000047916 -0.000085595 -0.000292650 4 6 -0.000883176 0.000277031 0.001322335 5 1 -0.000134193 0.000052312 0.000226757 6 1 -0.000078506 -0.000011073 -0.000043429 7 1 0.000024237 -0.000005890 -0.000039934 8 1 -0.000078406 0.000041741 0.000231145 9 6 -0.000144328 -0.000433895 -0.001288534 10 6 0.000199353 -0.000338463 -0.001266865 11 6 -0.000238776 -0.000855693 -0.001202162 12 1 -0.000039667 -0.000066564 -0.000166270 13 1 -0.000067938 -0.000147262 -0.000077647 14 6 0.000084145 -0.000256324 -0.000813295 15 1 0.000010282 -0.000031272 -0.000093097 16 1 -0.000074457 -0.000003466 -0.000056195 17 16 0.001653128 -0.000361081 0.000203731 18 8 0.001307341 -0.000004247 0.000493468 19 8 0.000494251 0.002147245 0.001871837 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147245 RMS 0.000684221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008113984 at pt 36 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 = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.72319 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845357 -1.110503 -0.338643 2 6 0 -1.613354 -1.557782 0.144878 3 6 0 -2.122436 1.193532 -0.106879 4 6 0 -3.100484 0.259341 -0.462861 5 1 0 -3.609656 -1.833063 -0.623084 6 1 0 -1.422385 -2.623819 0.250188 7 1 0 -2.326174 2.259092 -0.205370 8 1 0 -4.061873 0.600155 -0.843853 9 6 0 -0.619239 -0.627544 0.473490 10 6 0 -0.875003 0.755032 0.345447 11 6 0 0.756347 -1.041118 0.831079 12 1 0 0.913416 -2.132550 0.843311 13 1 0 1.061914 -0.702025 1.838657 14 6 0 0.275433 1.695378 0.578559 15 1 0 0.055917 2.744719 0.296674 16 1 0 0.643194 1.672139 1.621728 17 16 0 1.814192 -0.280892 -0.478439 18 8 0 1.344969 1.348492 -0.310418 19 8 0 3.190205 -0.460701 -0.032646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.425882 2.809319 0.000000 4 C 1.398925 2.425456 1.398575 0.000000 5 H 1.089565 2.156563 3.411534 2.159417 0.000000 6 H 2.159096 1.088115 3.897401 3.411314 2.484361 7 H 3.411961 3.898629 1.089324 2.159829 4.309007 8 H 2.159050 3.410209 2.157925 1.088842 2.484711 9 C 2.418349 1.400569 2.431614 2.796408 3.405634 10 C 2.798302 2.436082 1.397487 2.419057 3.887751 11 C 3.787524 2.520575 3.763087 4.270904 4.669448 12 H 4.070623 2.683791 4.602399 4.851661 4.764260 13 H 4.491577 3.279980 4.185491 4.852501 5.400276 14 C 4.295761 3.786640 2.543905 3.813604 5.384028 15 H 4.866596 4.617469 2.704489 4.088627 5.936200 16 H 4.874027 4.207788 3.296340 4.511833 5.950827 17 S 4.734892 3.710397 4.220074 4.944303 5.643428 18 O 4.858630 4.171978 3.476829 4.579470 5.896470 19 O 6.078148 4.930445 5.564724 6.346362 6.962047 6 7 8 9 10 6 H 0.000000 7 H 4.986701 0.000000 8 H 4.307880 2.484428 0.000000 9 C 2.163336 3.421570 3.885147 0.000000 10 C 3.424227 2.161364 3.405078 1.411852 0.000000 11 C 2.754859 4.633309 5.358584 1.480253 2.474530 12 H 2.459493 5.557085 5.921798 2.179642 3.432847 13 H 3.519698 4.942206 5.928299 2.166911 2.846812 14 C 4.652513 2.775010 4.694144 2.491474 1.504027 15 H 5.568549 2.482386 4.780811 3.443727 2.197237 16 H 4.960140 3.535526 5.419030 2.863691 2.185155 17 S 4.061482 4.865050 5.952975 2.635891 2.997282 18 O 4.873580 3.783850 5.484387 2.894364 2.389693 19 O 5.102456 6.152848 7.374015 3.846540 4.259915 11 12 13 14 15 11 C 0.000000 12 H 1.102744 0.000000 13 H 1.106151 1.749048 0.000000 14 C 2.789885 3.889749 2.820273 0.000000 15 H 3.886998 4.982155 3.907657 1.108496 0.000000 16 H 2.828373 3.892892 2.420545 1.106341 1.803078 17 S 1.847111 2.446847 2.472289 2.718578 3.584222 18 O 2.712882 3.692558 2.983834 1.433359 1.994910 19 O 2.646992 2.957389 2.844228 3.676703 4.495212 16 17 18 19 16 H 0.000000 17 S 3.097784 0.000000 18 O 2.080968 1.703905 0.000000 19 O 3.711230 1.457558 2.599083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2499135 0.7283035 0.5993228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9095553737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746550900702E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.83D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.92D-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 -0.001113212 0.000176772 0.001193934 2 6 -0.000706011 -0.000060733 -0.000249228 3 6 -0.000117507 -0.000068812 -0.000199509 4 6 -0.000811457 0.000263647 0.001176939 5 1 -0.000115340 0.000050334 0.000205784 6 1 -0.000073874 -0.000007347 -0.000034529 7 1 0.000014237 -0.000004705 -0.000027381 8 1 -0.000068485 0.000038124 0.000201247 9 6 -0.000150556 -0.000374555 -0.001165933 10 6 0.000097590 -0.000293863 -0.001070171 11 6 -0.000192120 -0.000737598 -0.001198751 12 1 -0.000033477 -0.000052247 -0.000168413 13 1 -0.000059493 -0.000138710 -0.000083450 14 6 0.000022700 -0.000252309 -0.000709672 15 1 0.000005585 -0.000027456 -0.000076830 16 1 -0.000059794 -0.000010120 -0.000050606 17 16 0.001920368 -0.000084748 0.000186958 18 8 0.000916106 -0.000056006 0.000225821 19 8 0.000524740 0.001640335 0.001843787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920368 RMS 0.000620658 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008702483 at pt 36 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 = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 6.99214 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.855809 -1.108708 -0.327720 2 6 0 -1.619633 -1.558552 0.142803 3 6 0 -2.123584 1.193353 -0.108286 4 6 0 -3.108229 0.261568 -0.452101 5 1 0 -3.625401 -1.829628 -0.601837 6 1 0 -1.430293 -2.625033 0.246637 7 1 0 -2.324853 2.259314 -0.207770 8 1 0 -4.072635 0.604594 -0.823323 9 6 0 -0.620410 -0.630681 0.462792 10 6 0 -0.874137 0.752334 0.335983 11 6 0 0.754532 -1.047794 0.819440 12 1 0 0.909803 -2.139654 0.824093 13 1 0 1.056161 -0.716929 1.831172 14 6 0 0.275375 1.693008 0.572089 15 1 0 0.056103 2.742067 0.288531 16 1 0 0.637357 1.670823 1.617468 17 16 0 1.821207 -0.280791 -0.477924 18 8 0 1.350612 1.347938 -0.309712 19 8 0 3.194429 -0.450286 -0.019116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.425653 2.808913 0.000000 4 C 1.398872 2.425420 1.398556 0.000000 5 H 1.089559 2.156635 3.411373 2.159396 0.000000 6 H 2.158987 1.088124 3.897011 3.411183 2.484166 7 H 3.411726 3.898247 1.089347 2.159714 4.308847 8 H 2.159096 3.410252 2.157943 1.088831 2.484857 9 C 2.418765 1.400637 2.431617 2.796851 3.406007 10 C 2.798393 2.435832 1.397494 2.419317 3.887865 11 C 3.788700 2.520986 3.763903 4.272255 4.670665 12 H 4.070547 2.683260 4.602141 4.851713 4.764187 13 H 4.485288 3.273957 4.185863 4.849014 5.392092 14 C 4.296927 3.787873 2.543142 3.814022 5.385455 15 H 4.866977 4.617862 2.703149 4.088326 5.936887 16 H 4.869472 4.206840 3.290744 4.505389 5.945552 17 S 4.752103 3.722547 4.227423 4.959249 5.663902 18 O 4.871284 4.180288 3.483462 4.591485 5.911258 19 O 6.093778 4.942637 5.566935 6.357492 6.982280 6 7 8 9 10 6 H 0.000000 7 H 4.986338 0.000000 8 H 4.307816 2.484300 0.000000 9 C 2.163348 3.421527 3.885596 0.000000 10 C 3.424018 2.161303 3.405321 1.411803 0.000000 11 C 2.754858 4.634083 5.360093 1.480421 2.475228 12 H 2.458678 5.556857 5.921957 2.179241 3.432825 13 H 3.511989 4.944346 5.924299 2.165824 2.849627 14 C 4.654106 2.773097 4.694360 2.492771 1.503992 15 H 5.569281 2.479580 4.780323 3.444338 2.196960 16 H 4.960719 3.528809 5.410945 2.865689 2.184133 17 S 4.073415 4.869797 5.969973 2.639861 2.999112 18 O 4.881338 3.788145 5.497997 2.897693 2.391898 19 O 5.117441 6.151422 7.387133 3.849386 4.257419 11 12 13 14 15 11 C 0.000000 12 H 1.102855 0.000000 13 H 1.106369 1.749221 0.000000 14 C 2.793344 3.892981 2.828906 0.000000 15 H 3.890078 4.984659 3.917206 1.108607 0.000000 16 H 2.835747 3.901719 2.433604 1.106499 1.803188 17 S 1.846413 2.445664 2.471322 2.718089 3.583394 18 O 2.714743 3.693660 2.988940 1.432753 1.994303 19 O 2.648261 2.963862 2.840220 3.669347 4.487187 16 17 18 19 16 H 0.000000 17 S 3.098543 0.000000 18 O 2.080147 1.703676 0.000000 19 O 3.703530 1.457729 2.591856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2601118 0.7258342 0.5970799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8245463052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749846474309E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.96D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000988521 0.000166357 0.001080883 2 6 -0.000645860 -0.000034741 -0.000208719 3 6 -0.000159008 -0.000053972 -0.000110282 4 6 -0.000738136 0.000244552 0.001065166 5 1 -0.000098663 0.000046852 0.000184668 6 1 -0.000067133 -0.000004702 -0.000029478 7 1 0.000006639 -0.000003356 -0.000015273 8 1 -0.000060306 0.000034292 0.000178154 9 6 -0.000147328 -0.000320950 -0.001057005 10 6 0.000032984 -0.000251722 -0.000906763 11 6 -0.000155178 -0.000646694 -0.001178965 12 1 -0.000028987 -0.000040137 -0.000167894 13 1 -0.000051700 -0.000131660 -0.000087632 14 6 -0.000008305 -0.000238277 -0.000632342 15 1 0.000002694 -0.000023581 -0.000064432 16 1 -0.000045907 -0.000013964 -0.000045910 17 16 0.002027097 0.000093819 0.000160284 18 8 0.000632352 -0.000085765 0.000000326 19 8 0.000493264 0.001263648 0.001835214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027097 RMS 0.000573492 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 = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009188837 at pt 36 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 = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 7.26118 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865935 -1.106866 -0.316969 2 6 0 -1.625830 -1.559163 0.140835 3 6 0 -2.125203 1.193270 -0.108941 4 6 0 -3.115897 0.263826 -0.441380 5 1 0 -3.640456 -1.826205 -0.581144 6 1 0 -1.438027 -2.626069 0.243184 7 1 0 -2.324269 2.259613 -0.208946 8 1 0 -4.083081 0.608951 -0.803271 9 6 0 -0.621625 -0.633588 0.452192 10 6 0 -0.873714 0.749817 0.327224 11 6 0 0.752876 -1.054223 0.807026 12 1 0 0.906390 -2.146462 0.803367 13 1 0 1.050838 -0.732269 1.822954 14 6 0 0.275145 1.690598 0.565717 15 1 0 0.056103 2.739496 0.281039 16 1 0 0.632537 1.669002 1.612819 17 16 0 1.829076 -0.280135 -0.477484 18 8 0 1.354811 1.347151 -0.310524 19 8 0 3.198636 -0.441438 -0.004394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.425404 2.808496 0.000000 4 C 1.398841 2.425399 1.398519 0.000000 5 H 1.089550 2.156684 3.411187 2.159381 0.000000 6 H 2.158858 1.088133 3.896607 3.411065 2.483947 7 H 3.411489 3.897847 1.089365 2.159598 4.308688 8 H 2.159158 3.410299 2.157964 1.088817 2.485003 9 C 2.419200 1.400735 2.431672 2.797358 3.406385 10 C 2.798428 2.435530 1.397539 2.419570 3.887915 11 C 3.789713 2.521312 3.764778 4.273543 4.671653 12 H 4.070178 2.682537 4.601812 4.851564 4.763743 13 H 4.478917 3.267694 4.186544 4.845729 5.383737 14 C 4.297828 3.788822 2.542473 3.814326 5.386569 15 H 4.867281 4.618119 2.702036 4.088082 5.937469 16 H 4.865063 4.205711 3.285713 4.499445 5.940406 17 S 4.769945 3.735586 4.235926 4.974932 5.684792 18 O 4.882309 4.187434 3.489243 4.601950 5.924198 19 O 6.108970 4.954379 5.570140 6.368805 7.001671 6 7 8 9 10 6 H 0.000000 7 H 4.985954 0.000000 8 H 4.307752 2.484216 0.000000 9 C 2.163371 3.421508 3.886099 0.000000 10 C 3.423757 2.161266 3.405569 1.411728 0.000000 11 C 2.754755 4.634925 5.361500 1.480572 2.475997 12 H 2.457666 5.556567 5.921859 2.178748 3.432771 13 H 3.503798 4.946849 5.920561 2.164684 2.852663 14 C 4.655384 2.771432 4.694489 2.493778 1.503937 15 H 5.569843 2.477205 4.779937 3.444751 2.196706 16 H 4.960924 3.522833 5.403541 2.867385 2.183220 17 S 4.086163 4.875727 5.987505 2.644837 3.002237 18 O 4.888048 3.791904 5.509847 2.900235 2.393712 19 O 5.131525 6.151422 7.400332 3.852244 4.255948 11 12 13 14 15 11 C 0.000000 12 H 1.102981 0.000000 13 H 1.106592 1.749389 0.000000 14 C 2.796515 3.895893 2.837715 0.000000 15 H 3.892873 4.986823 3.926850 1.108697 0.000000 16 H 2.842488 3.909984 2.446474 1.106624 1.803294 17 S 1.845910 2.444403 2.470241 2.717860 3.582871 18 O 2.716218 3.694208 2.994681 1.432283 1.993794 19 O 2.648707 2.968834 2.834928 3.662977 4.480550 16 17 18 19 16 H 0.000000 17 S 3.098420 0.000000 18 O 2.079547 1.703193 0.000000 19 O 3.695158 1.457919 2.586978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701263 0.7233083 0.5948234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7371099390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752865084950E-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=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000870084 0.000154527 0.000971414 2 6 -0.000579872 -0.000017284 -0.000189519 3 6 -0.000179412 -0.000040622 -0.000028994 4 6 -0.000667171 0.000225454 0.000978940 5 1 -0.000084456 0.000042656 0.000164141 6 1 -0.000059752 -0.000002904 -0.000027517 7 1 0.000001306 -0.000002024 -0.000004225 8 1 -0.000053175 0.000030735 0.000160573 9 6 -0.000138287 -0.000274955 -0.000960005 10 6 -0.000005619 -0.000214792 -0.000770979 11 6 -0.000126317 -0.000575927 -0.001143463 12 1 -0.000025716 -0.000030163 -0.000164575 13 1 -0.000044904 -0.000125096 -0.000089873 14 6 -0.000018844 -0.000220334 -0.000575208 15 1 0.000001191 -0.000020192 -0.000055223 16 1 -0.000033382 -0.000015809 -0.000042417 17 16 0.002031057 0.000194966 0.000135753 18 8 0.000427501 -0.000107067 -0.000184689 19 8 0.000425935 0.000998831 0.001825866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031057 RMS 0.000535273 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009668913 at pt 36 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 7.53030 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875586 -1.105008 -0.306563 2 6 0 -1.631791 -1.559645 0.138826 3 6 0 -2.127152 1.193283 -0.108795 4 6 0 -3.123372 0.266097 -0.430650 5 1 0 -3.654646 -1.822820 -0.561329 6 1 0 -1.445383 -2.626958 0.239558 7 1 0 -2.324294 2.259996 -0.208818 8 1 0 -4.093149 0.613217 -0.783538 9 6 0 -0.622834 -0.636270 0.441767 10 6 0 -0.873586 0.747493 0.319172 11 6 0 0.751359 -1.060442 0.794086 12 1 0 0.903136 -2.152996 0.781569 13 1 0 1.045954 -0.747920 1.814179 14 6 0 0.274889 1.688203 0.559386 15 1 0 0.056033 2.737035 0.274041 16 1 0 0.628840 1.666845 1.607765 17 16 0 1.837451 -0.279122 -0.477118 18 8 0 1.357803 1.346149 -0.312798 19 8 0 3.202570 -0.433749 0.011422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.425161 2.808080 0.000000 4 C 1.398829 2.425376 1.398471 0.000000 5 H 1.089539 2.156715 3.410998 2.159376 0.000000 6 H 2.158717 1.088141 3.896203 3.410951 2.483727 7 H 3.411264 3.897445 1.089378 2.159483 4.308537 8 H 2.159227 3.410333 2.157985 1.088802 2.485143 9 C 2.419629 1.400853 2.431740 2.797869 3.406757 10 C 2.798447 2.435218 1.397610 2.419817 3.887942 11 C 3.790533 2.521502 3.765673 4.274719 4.672393 12 H 4.069527 2.681612 4.601411 4.851211 4.762958 13 H 4.472531 3.261292 4.187446 4.842599 5.375323 14 C 4.298533 3.789568 2.541892 3.814543 5.387443 15 H 4.867523 4.618278 2.701116 4.087877 5.937951 16 H 4.860948 4.204578 3.281209 4.494032 5.935570 17 S 4.787890 3.748969 4.245199 4.990910 5.705543 18 O 4.891808 4.193480 3.494266 4.611001 5.935384 19 O 6.123372 4.965372 5.573833 6.379871 7.019898 6 7 8 9 10 6 H 0.000000 7 H 4.985563 0.000000 8 H 4.307682 2.484156 0.000000 9 C 2.163403 3.421489 3.886603 0.000000 10 C 3.423479 2.161248 3.405817 1.411633 0.000000 11 C 2.754478 4.635813 5.362769 1.480694 2.476816 12 H 2.456412 5.556228 5.921517 2.178189 3.432694 13 H 3.495279 4.949611 5.917027 2.163523 2.855860 14 C 4.656420 2.769989 4.694550 2.494578 1.503873 15 H 5.570265 2.475212 4.779622 3.445022 2.196475 16 H 4.960961 3.517499 5.396818 2.868898 2.182421 17 S 4.099141 4.882543 6.005179 2.650454 3.006283 18 O 4.893723 3.795230 5.520115 2.902116 2.395177 19 O 5.144480 6.152316 7.413205 3.854857 4.255007 11 12 13 14 15 11 C 0.000000 12 H 1.103118 0.000000 13 H 1.106818 1.749548 0.000000 14 C 2.799492 3.898573 2.846708 0.000000 15 H 3.895478 4.988744 3.936607 1.108768 0.000000 16 H 2.848715 3.917783 2.459203 1.106723 1.803395 17 S 1.845539 2.443080 2.469065 2.717776 3.582582 18 O 2.717470 3.694371 3.001067 1.431924 1.993376 19 O 2.648347 2.972597 2.828361 3.657083 4.474766 16 17 18 19 16 H 0.000000 17 S 3.097461 0.000000 18 O 2.079133 1.702519 0.000000 19 O 3.685769 1.458126 2.583858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798486 0.7208163 0.5926177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6514755688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755657223522E-01 A.U. after 12 cycles NFock= 11 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=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000761896 0.000143891 0.000867708 2 6 -0.000515198 -0.000005555 -0.000185121 3 6 -0.000185519 -0.000028467 0.000042812 4 6 -0.000600755 0.000208975 0.000910550 5 1 -0.000072528 0.000038368 0.000144794 6 1 -0.000052629 -0.000001662 -0.000027697 7 1 -0.000002186 -0.000000827 0.000005566 8 1 -0.000046713 0.000027650 0.000147022 9 6 -0.000126201 -0.000236449 -0.000873676 10 6 -0.000027401 -0.000183668 -0.000657316 11 6 -0.000103789 -0.000519826 -0.001095575 12 1 -0.000023290 -0.000022142 -0.000158975 13 1 -0.000039231 -0.000118664 -0.000090318 14 6 -0.000017236 -0.000202046 -0.000532261 15 1 0.000000646 -0.000017440 -0.000048440 16 1 -0.000022447 -0.000016352 -0.000040036 17 16 0.001975395 0.000239611 0.000119760 18 8 0.000277415 -0.000126659 -0.000334084 19 8 0.000343562 0.000821263 0.001805286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975395 RMS 0.000502154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010202786 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 7.79948 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884693 -1.103136 -0.296613 2 6 0 -1.637437 -1.560022 0.136652 3 6 0 -2.129314 1.193398 -0.107838 4 6 0 -3.130588 0.268384 -0.419874 5 1 0 -3.667908 -1.819472 -0.542593 6 1 0 -1.452264 -2.627730 0.235539 7 1 0 -2.324794 2.260472 -0.207364 8 1 0 -4.102813 0.617419 -0.763983 9 6 0 -0.624004 -0.638750 0.431560 10 6 0 -0.873640 0.745353 0.311807 11 6 0 0.749960 -1.066492 0.780835 12 1 0 0.900001 -2.159285 0.759078 13 1 0 1.041471 -0.763774 1.805011 14 6 0 0.274710 1.685848 0.553046 15 1 0 0.055980 2.734679 0.267386 16 1 0 0.626295 1.664485 1.602300 17 16 0 1.846089 -0.277925 -0.476799 18 8 0 1.359783 1.344912 -0.316448 19 8 0 3.206084 -0.426822 0.028187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.424933 2.807675 0.000000 4 C 1.398830 2.425343 1.398416 0.000000 5 H 1.089527 2.156733 3.410817 2.159379 0.000000 6 H 2.158570 1.088149 3.895808 3.410837 2.483515 7 H 3.411058 3.897048 1.089388 2.159370 4.308397 8 H 2.159297 3.410348 2.158003 1.088788 2.485276 9 C 2.420043 1.400985 2.431804 2.798356 3.407115 10 C 2.798467 2.434916 1.397698 2.420055 3.887963 11 C 3.791166 2.521549 3.766571 4.275774 4.672900 12 H 4.068641 2.680508 4.600953 4.850685 4.761891 13 H 4.466180 3.254840 4.188483 4.839581 5.366935 14 C 4.299090 3.790166 2.541378 3.814686 5.388128 15 H 4.867697 4.618355 2.700343 4.087683 5.938325 16 H 4.857224 4.203576 3.277174 4.489148 5.931163 17 S 4.805595 3.762320 4.254967 5.006895 5.725806 18 O 4.899889 4.198484 3.498609 4.618770 5.944926 19 O 6.136812 4.975500 5.577641 6.390421 7.036834 6 7 8 9 10 6 H 0.000000 7 H 4.985177 0.000000 8 H 4.307604 2.484109 0.000000 9 C 2.163442 3.421462 3.887081 0.000000 10 C 3.423201 2.161244 3.406060 1.411524 0.000000 11 C 2.754016 4.636738 5.363900 1.480787 2.477669 12 H 2.454930 5.555859 5.920975 2.177587 3.432605 13 H 3.486587 4.952521 5.913636 2.162361 2.859157 14 C 4.657274 2.768725 4.694551 2.495235 1.503807 15 H 5.570569 2.473529 4.779338 3.445193 2.196267 16 H 4.961002 3.512693 5.390742 2.870325 2.181738 17 S 4.111951 4.890023 6.022753 2.656439 3.010967 18 O 4.898385 3.798191 5.528968 2.903418 2.396321 19 O 5.156277 6.153670 7.425493 3.857097 4.254243 11 12 13 14 15 11 C 0.000000 12 H 1.103260 0.000000 13 H 1.107047 1.749698 0.000000 14 C 2.802342 3.901088 2.855869 0.000000 15 H 3.897965 4.990492 3.946474 1.108824 0.000000 16 H 2.854528 3.925195 2.471822 1.106798 1.803488 17 S 1.845259 2.441719 2.467817 2.717759 3.582468 18 O 2.718599 3.694259 3.008067 1.431656 1.993041 19 O 2.647301 2.975509 2.820672 3.651274 4.469391 16 17 18 19 16 H 0.000000 17 S 3.095724 0.000000 18 O 2.078875 1.701707 0.000000 19 O 3.675147 1.458344 2.581984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892341 0.7184121 0.5905025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5703744558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000437 -0.000209 -0.000108 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758256921513E-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=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000665492 0.000135401 0.000771123 2 6 -0.000455475 0.000002550 -0.000189782 3 6 -0.000182493 -0.000017369 0.000104935 4 6 -0.000539910 0.000195514 0.000854087 5 1 -0.000062549 0.000034344 0.000126953 6 1 -0.000046201 -0.000000736 -0.000029161 7 1 -0.000004287 0.000000166 0.000014075 8 1 -0.000040787 0.000025044 0.000136252 9 6 -0.000113031 -0.000204545 -0.000796763 10 6 -0.000038906 -0.000157828 -0.000561265 11 6 -0.000086061 -0.000474338 -0.001039459 12 1 -0.000021430 -0.000015786 -0.000151807 13 1 -0.000034620 -0.000112297 -0.000089328 14 6 -0.000009179 -0.000185198 -0.000498786 15 1 0.000000719 -0.000015287 -0.000043400 16 1 -0.000013100 -0.000016114 -0.000038513 17 16 0.001888449 0.000246243 0.000113527 18 8 0.000164964 -0.000146971 -0.000453232 19 8 0.000259390 0.000707207 0.001770547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888449 RMS 0.000472418 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010802550 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.06868 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893237 -1.101245 -0.287189 2 6 0 -1.642734 -1.560308 0.134225 3 6 0 -2.131600 1.193616 -0.106080 4 6 0 -3.137509 0.270703 -0.409028 5 1 0 -3.680243 -1.816147 -0.525050 6 1 0 -1.458641 -2.628406 0.230968 7 1 0 -2.325651 2.261053 -0.204599 8 1 0 -4.112064 0.621595 -0.744507 9 6 0 -0.625115 -0.641055 0.421591 10 6 0 -0.873801 0.743377 0.305096 11 6 0 0.748659 -1.072407 0.767445 12 1 0 0.896948 -2.165357 0.736201 13 1 0 1.037331 -0.779743 1.795590 14 6 0 0.274669 1.683537 0.546662 15 1 0 0.056007 2.732414 0.260952 16 1 0 0.624885 1.662016 1.596429 17 16 0 1.854828 -0.276678 -0.476493 18 8 0 1.360900 1.343409 -0.321376 19 8 0 3.209108 -0.420315 0.045738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.424722 2.807282 0.000000 4 C 1.398841 2.425299 1.398355 0.000000 5 H 1.089514 2.156742 3.410645 2.159389 0.000000 6 H 2.158419 1.088156 3.895424 3.410723 2.483313 7 H 3.410868 3.896662 1.089396 2.159259 4.308267 8 H 2.159365 3.410346 2.158016 1.088774 2.485400 9 C 2.420438 1.401126 2.431862 2.798813 3.407458 10 C 2.798492 2.434630 1.397798 2.420283 3.887984 11 C 3.791634 2.521464 3.767466 4.276720 4.673207 12 H 4.067574 2.679262 4.600461 4.850029 4.760606 13 H 4.459899 3.248410 4.189585 4.836638 5.358638 14 C 4.299529 3.790656 2.540911 3.814761 5.388662 15 H 4.867796 4.618359 2.699674 4.087473 5.938582 16 H 4.853948 4.202798 3.273553 4.484776 5.927260 17 S 4.822848 3.775397 4.265042 5.022709 5.745374 18 O 4.906647 4.202495 3.502335 4.625372 5.952932 19 O 6.149237 4.984755 5.581307 6.400301 7.052467 6 7 8 9 10 6 H 0.000000 7 H 4.984801 0.000000 8 H 4.307518 2.484069 0.000000 9 C 2.163485 3.421427 3.887529 0.000000 10 C 3.422931 2.161249 3.406296 1.411407 0.000000 11 C 2.753382 4.637694 5.364912 1.480857 2.478552 12 H 2.453257 5.555479 5.920287 2.176959 3.432512 13 H 3.477855 4.955486 5.910339 2.161211 2.862497 14 C 4.657991 2.767595 4.694493 2.495793 1.503741 15 H 5.570767 2.472087 4.779051 3.445290 2.196078 16 H 4.961178 3.508306 5.385272 2.871739 2.181169 17 S 4.124343 4.898000 6.040077 2.662601 3.016092 18 O 4.902062 3.800837 5.536551 2.904196 2.397164 19 O 5.166996 6.155157 7.437044 3.858919 4.253421 11 12 13 14 15 11 C 0.000000 12 H 1.103406 0.000000 13 H 1.107278 1.749839 0.000000 14 C 2.805110 3.903478 2.865174 0.000000 15 H 3.900380 4.992114 3.956432 1.108867 0.000000 16 H 2.860001 3.932276 2.484344 1.106853 1.803572 17 S 1.845041 2.440342 2.466523 2.717755 3.582487 18 O 2.719658 3.693935 3.015628 1.431459 1.992784 19 O 2.645731 2.977918 2.812078 3.645278 4.464085 16 17 18 19 16 H 0.000000 17 S 3.093267 0.000000 18 O 2.078750 1.700796 0.000000 19 O 3.663188 1.458572 2.580962 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982718 0.7161240 0.5885004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4953703578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 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) = -0.760688893041E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000580756 0.000128911 0.000682414 2 6 -0.000402299 0.000008320 -0.000199093 3 6 -0.000174070 -0.000007412 0.000157649 4 6 -0.000484807 0.000184692 0.000805518 5 1 -0.000054213 0.000030726 0.000110758 6 1 -0.000040621 0.000000043 -0.000031228 7 1 -0.000005386 0.000000932 0.000021359 8 1 -0.000035345 0.000022833 0.000127353 9 6 -0.000099948 -0.000177945 -0.000728069 10 6 -0.000044098 -0.000136571 -0.000479406 11 6 -0.000071890 -0.000436582 -0.000979041 12 1 -0.000019950 -0.000010785 -0.000143751 13 1 -0.000030904 -0.000106048 -0.000087296 14 6 0.000001796 -0.000170441 -0.000471524 15 1 0.000001157 -0.000013638 -0.000039587 16 1 -0.000005231 -0.000015452 -0.000037609 17 16 0.001787233 0.000229517 0.000115285 18 8 0.000079056 -0.000168102 -0.000546713 19 8 0.000180276 0.000637003 0.001722982 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787233 RMS 0.000445334 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011453210 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.33790 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901223 -1.099325 -0.278332 2 6 0 -1.647679 -1.560513 0.131490 3 6 0 -2.133946 1.193939 -0.103551 4 6 0 -3.144119 0.273068 -0.398106 5 1 0 -3.691685 -1.812827 -0.508756 6 1 0 -1.464527 -2.629003 0.225752 7 1 0 -2.326762 2.261744 -0.200565 8 1 0 -4.120901 0.625773 -0.725054 9 6 0 -0.626158 -0.643210 0.411872 10 6 0 -0.874014 0.741547 0.299007 11 6 0 0.747442 -1.078217 0.754047 12 1 0 0.893950 -2.171235 0.713175 13 1 0 1.033475 -0.795755 1.786025 14 6 0 0.274803 1.681270 0.540216 15 1 0 0.056156 2.730220 0.254647 16 1 0 0.624568 1.659506 1.590168 17 16 0 1.863561 -0.275480 -0.476166 18 8 0 1.361275 1.341609 -0.327477 19 8 0 3.211612 -0.413966 0.063917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.424526 2.806904 0.000000 4 C 1.398859 2.425247 1.398290 0.000000 5 H 1.089501 2.156742 3.410482 2.159405 0.000000 6 H 2.158266 1.088164 3.895055 3.410607 2.483119 7 H 3.410695 3.896288 1.089402 2.159149 4.308147 8 H 2.159431 3.410329 2.158025 1.088761 2.485515 9 C 2.420814 1.401272 2.431913 2.799242 3.407788 10 C 2.798519 2.434359 1.397905 2.420499 3.888005 11 C 3.791966 2.521268 3.768363 4.277578 4.673347 12 H 4.066376 2.677913 4.599956 4.849284 4.759162 13 H 4.453715 3.242057 4.190697 4.833746 5.350476 14 C 4.299869 3.791063 2.540472 3.814775 5.389071 15 H 4.867810 4.618292 2.699076 4.087229 5.938719 16 H 4.851148 4.202306 3.270295 4.480897 5.923902 17 S 4.839528 3.788056 4.275289 5.038239 5.764136 18 O 4.912175 4.205565 3.505498 4.630911 5.959509 19 O 6.160649 4.993180 5.584657 6.409430 7.066844 6 7 8 9 10 6 H 0.000000 7 H 4.984436 0.000000 8 H 4.307427 2.484033 0.000000 9 C 2.163533 3.421387 3.887949 0.000000 10 C 3.422672 2.161261 3.406520 1.411285 0.000000 11 C 2.752606 4.638680 5.365826 1.480909 2.479460 12 H 2.451437 5.555107 5.919501 2.176321 3.432424 13 H 3.469188 4.958431 5.907102 2.160081 2.865840 14 C 4.658606 2.766559 4.694379 2.496280 1.503676 15 H 5.570869 2.470827 4.778736 3.445331 2.195906 16 H 4.961578 3.504249 5.380365 2.873186 2.180709 17 S 4.136174 4.906350 6.057061 2.668809 3.021516 18 O 4.904792 3.803206 5.542991 2.904485 2.397723 19 O 5.176761 6.156538 7.447770 3.860324 4.252390 11 12 13 14 15 11 C 0.000000 12 H 1.103551 0.000000 13 H 1.107509 1.749977 0.000000 14 C 2.807824 3.905772 2.874592 0.000000 15 H 3.902752 4.993637 3.966456 1.108897 0.000000 16 H 2.865191 3.939069 2.496773 1.106891 1.803645 17 S 1.844867 2.438968 2.465205 2.717729 3.582602 18 O 2.720670 3.693430 3.023685 1.431321 1.992598 19 O 2.643793 2.980115 2.802802 3.638917 4.458609 16 17 18 19 16 H 0.000000 17 S 3.090147 0.000000 18 O 2.078739 1.699817 0.000000 19 O 3.649866 1.458804 2.580500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069642 0.7139646 0.5866228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4272397037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000154 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762972444895E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000507019 0.000124061 0.000601953 2 6 -0.000355780 0.000012569 -0.000209877 3 6 -0.000162465 0.000001314 0.000201499 4 6 -0.000435207 0.000175601 0.000762266 5 1 -0.000047238 0.000027556 0.000096243 6 1 -0.000035879 0.000000765 -0.000033425 7 1 -0.000005769 0.000001450 0.000027467 8 1 -0.000030383 0.000020916 0.000119713 9 6 -0.000087615 -0.000155719 -0.000666590 10 6 -0.000045482 -0.000119030 -0.000409366 11 6 -0.000060357 -0.000404575 -0.000917496 12 1 -0.000018717 -0.000006853 -0.000135345 13 1 -0.000027898 -0.000099994 -0.000084584 14 6 0.000013659 -0.000157792 -0.000448385 15 1 0.000001792 -0.000012386 -0.000036629 16 1 0.000001290 -0.000014579 -0.000037132 17 16 0.001681494 0.000200326 0.000122397 18 8 0.000012705 -0.000189152 -0.000618192 19 8 0.000108869 0.000595522 0.001665484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681494 RMS 0.000420548 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012133357 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.60713 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908674 -1.097370 -0.270056 2 6 0 -1.652284 -1.560646 0.128423 3 6 0 -2.136299 1.194364 -0.100293 4 6 0 -3.150410 0.275486 -0.387114 5 1 0 -3.702289 -1.809503 -0.493720 6 1 0 -1.469955 -2.629531 0.219852 7 1 0 -2.328046 2.262544 -0.195326 8 1 0 -4.129326 0.629977 -0.705601 9 6 0 -0.627127 -0.645239 0.402407 10 6 0 -0.874244 0.739842 0.293502 11 6 0 0.746296 -1.083940 0.740737 12 1 0 0.890989 -2.176938 0.690169 13 1 0 1.029853 -0.811758 1.776402 14 6 0 0.275131 1.679040 0.533697 15 1 0 0.056452 2.728080 0.248403 16 1 0 0.625276 1.657001 1.583539 17 16 0 1.872219 -0.274394 -0.475793 18 8 0 1.361007 1.339493 -0.334639 19 8 0 3.213591 -0.407586 0.082577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.424341 2.806540 0.000000 4 C 1.398883 2.425190 1.398222 0.000000 5 H 1.089488 2.156736 3.410327 2.159425 0.000000 6 H 2.158110 1.088171 3.894699 3.410493 2.482930 7 H 3.410533 3.895928 1.089406 2.159042 4.308034 8 H 2.159494 3.410302 2.158028 1.088748 2.485622 9 C 2.421175 1.401423 2.431964 2.799650 3.408105 10 C 2.798545 2.434100 1.398016 2.420702 3.888022 11 C 3.792188 2.520985 3.769265 4.278365 4.673354 12 H 4.065088 2.676493 4.599455 4.848488 4.757605 13 H 4.447647 3.235819 4.191781 4.830890 5.342482 14 C 4.300127 3.791404 2.540049 3.814733 5.389377 15 H 4.867735 4.618155 2.698524 4.086938 5.938733 16 H 4.848833 4.202131 3.267357 4.477484 5.921105 17 S 4.855570 3.800216 4.285612 5.053418 5.782043 18 O 4.916569 4.207750 3.508152 4.635488 5.964767 19 O 6.171085 5.000839 5.587576 6.417765 7.080034 6 7 8 9 10 6 H 0.000000 7 H 4.984084 0.000000 8 H 4.307331 2.484002 0.000000 9 C 2.163585 3.421347 3.888349 0.000000 10 C 3.422421 2.161276 3.406734 1.411161 0.000000 11 C 2.751716 4.639693 5.366665 1.480951 2.480393 12 H 2.449510 5.554754 5.918658 2.175680 3.432346 13 H 3.460662 4.961304 5.903902 2.158975 2.869153 14 C 4.659142 2.765589 4.694213 2.496713 1.503612 15 H 5.570882 2.469707 4.778378 3.445327 2.195751 16 H 4.962257 3.500451 5.375982 2.874699 2.180353 17 S 4.147375 4.914971 6.073651 2.674975 3.027135 18 O 4.906624 3.805331 5.548403 2.904320 2.398018 19 O 5.185701 6.157643 7.457626 3.861332 4.251056 11 12 13 14 15 11 C 0.000000 12 H 1.103693 0.000000 13 H 1.107740 1.750114 0.000000 14 C 2.810502 3.907983 2.884094 0.000000 15 H 3.905096 4.995079 3.976524 1.108918 0.000000 16 H 2.870143 3.945606 2.509114 1.106913 1.803707 17 S 1.844725 2.437612 2.463883 2.717657 3.582781 18 O 2.721641 3.692755 3.032168 1.431232 1.992480 19 O 2.641624 2.982324 2.793047 3.632088 4.452800 16 17 18 19 16 H 0.000000 17 S 3.086422 0.000000 18 O 2.078826 1.698792 0.000000 19 O 3.635214 1.459039 2.580392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3153174 0.7119377 0.5848740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3662586453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765123331820E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443195 0.000120306 0.000529851 2 6 -0.000315527 0.000015758 -0.000220069 3 6 -0.000149166 0.000008679 0.000237005 4 6 -0.000390636 0.000167536 0.000722755 5 1 -0.000041385 0.000024820 0.000083387 6 1 -0.000031890 0.000001476 -0.000035443 7 1 -0.000005652 0.000001721 0.000032465 8 1 -0.000025886 0.000019210 0.000112939 9 6 -0.000076333 -0.000137020 -0.000611462 10 6 -0.000044455 -0.000104547 -0.000349441 11 6 -0.000050775 -0.000376961 -0.000857168 12 1 -0.000017646 -0.000003747 -0.000126985 13 1 -0.000025434 -0.000094207 -0.000081481 14 6 0.000025240 -0.000146972 -0.000428084 15 1 0.000002505 -0.000011433 -0.000034288 16 1 0.000006590 -0.000013610 -0.000036940 17 16 0.001576566 0.000166167 0.000132425 18 8 -0.000038468 -0.000208969 -0.000670506 19 8 0.000045549 0.000571793 0.001601039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601039 RMS 0.000397791 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012826637 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.87638 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915623 -1.095376 -0.262354 2 6 0 -1.656569 -1.560713 0.125023 3 6 0 -2.138621 1.194884 -0.096361 4 6 0 -3.156384 0.277961 -0.376065 5 1 0 -3.712115 -1.806167 -0.479914 6 1 0 -1.474969 -2.629996 0.213272 7 1 0 -2.329432 2.263448 -0.188968 8 1 0 -4.137342 0.634214 -0.686146 9 6 0 -0.628019 -0.647159 0.393196 10 6 0 -0.874464 0.738244 0.288540 11 6 0 0.745213 -1.089592 0.727578 12 1 0 0.888055 -2.182480 0.667300 13 1 0 1.026424 -0.827716 1.766778 14 6 0 0.275658 1.676842 0.527102 15 1 0 0.056910 2.725978 0.242167 16 1 0 0.626930 1.654539 1.576571 17 16 0 1.880754 -0.273455 -0.475355 18 8 0 1.360185 1.337053 -0.342743 19 8 0 3.215049 -0.401047 0.101589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.424165 2.806190 0.000000 4 C 1.398911 2.425130 1.398150 0.000000 5 H 1.089475 2.156725 3.410177 2.159447 0.000000 6 H 2.157953 1.088178 3.894357 3.410379 2.482745 7 H 3.410382 3.895580 1.089410 2.158938 4.307926 8 H 2.159556 3.410269 2.158028 1.088736 2.485721 9 C 2.421523 1.401575 2.432017 2.800042 3.408411 10 C 2.798566 2.433851 1.398128 2.420892 3.888034 11 C 3.792324 2.520632 3.770173 4.279099 4.673253 12 H 4.063744 2.675027 4.598971 4.847666 4.755973 13 H 4.441706 3.229721 4.192816 4.828062 5.334674 14 C 4.300315 3.791693 2.539632 3.814642 5.389598 15 H 4.867570 4.617950 2.698000 4.086595 5.938627 16 H 4.846994 4.202286 3.264698 4.474507 5.918862 17 S 4.870950 3.811843 4.295932 5.068203 5.799087 18 O 4.919929 4.209116 3.510350 4.639200 5.968825 19 O 6.180590 5.007798 5.589988 6.425291 7.092116 6 7 8 9 10 6 H 0.000000 7 H 4.983743 0.000000 8 H 4.307232 2.483974 0.000000 9 C 2.163640 3.421309 3.888733 0.000000 10 C 3.422179 2.161295 3.406935 1.411038 0.000000 11 C 2.750739 4.640731 5.367446 1.480988 2.481349 12 H 2.447508 5.554431 5.917787 2.175046 3.432282 13 H 3.452327 4.964072 5.900725 2.157895 2.872419 14 C 4.659618 2.764662 4.693998 2.497108 1.503549 15 H 5.570812 2.468692 4.777970 3.445286 2.195609 16 H 4.963245 3.496852 5.372079 2.876298 2.180092 17 S 4.157929 4.923776 6.089810 2.681041 3.032870 18 O 4.907620 3.807246 5.552901 2.903733 2.398071 19 O 5.193935 6.158347 7.466589 3.861966 4.249359 11 12 13 14 15 11 C 0.000000 12 H 1.103830 0.000000 13 H 1.107970 1.750253 0.000000 14 C 2.813154 3.910123 2.893659 0.000000 15 H 3.907424 4.996449 3.986620 1.108929 0.000000 16 H 2.874898 3.951921 2.521381 1.106921 1.803757 17 S 1.844608 2.436286 2.462569 2.717520 3.582994 18 O 2.722570 3.691912 3.041003 1.431183 1.992425 19 O 2.639327 2.984701 2.782981 3.624735 4.446560 16 17 18 19 16 H 0.000000 17 S 3.082148 0.000000 18 O 2.078996 1.697739 0.000000 19 O 3.619305 1.459276 2.580494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233381 0.7100419 0.5832540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3123885979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000120 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767154523238E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388148 0.000117210 0.000465995 2 6 -0.000280854 0.000018163 -0.000228388 3 6 -0.000135075 0.000014594 0.000264753 4 6 -0.000350594 0.000159922 0.000685993 5 1 -0.000036448 0.000022485 0.000072129 6 1 -0.000028555 0.000002191 -0.000037089 7 1 -0.000005193 0.000001765 0.000036410 8 1 -0.000021822 0.000017644 0.000106785 9 6 -0.000066190 -0.000121241 -0.000562043 10 6 -0.000041871 -0.000092520 -0.000298371 11 6 -0.000042713 -0.000352795 -0.000799524 12 1 -0.000016679 -0.000001255 -0.000118930 13 1 -0.000023384 -0.000088756 -0.000078220 14 6 0.000035828 -0.000137598 -0.000409815 15 1 0.000003215 -0.000010704 -0.000032406 16 1 0.000010788 -0.000012601 -0.000036911 17 16 0.001475022 0.000131881 0.000143392 18 8 -0.000077288 -0.000226524 -0.000705953 19 8 -0.000010039 0.000558139 0.001532190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532190 RMS 0.000376774 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013528195 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.14563 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.922104 -1.093344 -0.255203 2 6 0 -1.660562 -1.560720 0.121305 3 6 0 -2.140879 1.195488 -0.091816 4 6 0 -3.162044 0.280488 -0.364975 5 1 0 -3.721232 -1.802815 -0.467275 6 1 0 -1.479617 -2.630404 0.206050 7 1 0 -2.330862 2.264444 -0.181590 8 1 0 -4.144958 0.638487 -0.666697 9 6 0 -0.628837 -0.648989 0.384233 10 6 0 -0.874654 0.736735 0.284074 11 6 0 0.744188 -1.095188 0.714605 12 1 0 0.885141 -2.187876 0.644632 13 1 0 1.023156 -0.843610 1.757192 14 6 0 0.276380 1.674674 0.520431 15 1 0 0.057533 2.723902 0.235896 16 1 0 0.629432 1.652149 1.569294 17 16 0 1.889138 -0.272679 -0.474843 18 8 0 1.358894 1.334295 -0.351662 19 8 0 3.215995 -0.394274 0.120846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.423996 2.805853 0.000000 4 C 1.398941 2.425070 1.398077 0.000000 5 H 1.089463 2.156710 3.410030 2.159469 0.000000 6 H 2.157794 1.088185 3.894026 3.410267 2.482561 7 H 3.410238 3.895244 1.089413 2.158836 4.307823 8 H 2.159615 3.410232 2.158025 1.088724 2.485813 9 C 2.421860 1.401729 2.432075 2.800425 3.408708 10 C 2.798582 2.433608 1.398240 2.421070 3.888039 11 C 3.792391 2.520228 3.771090 4.279793 4.673067 12 H 4.062367 2.673538 4.598512 4.846838 4.754292 13 H 4.435896 3.223774 4.193790 4.825256 5.327058 14 C 4.300445 3.791942 2.539214 3.814506 5.389749 15 H 4.867317 4.617680 2.697492 4.086195 5.938407 16 H 4.845609 4.202770 3.262277 4.471928 5.917150 17 S 4.885671 3.822932 4.306188 5.082568 5.815292 18 O 4.922365 4.209742 3.512151 4.642151 5.971809 19 O 6.189214 5.014121 5.591840 6.432007 7.103168 6 7 8 9 10 6 H 0.000000 7 H 4.983414 0.000000 8 H 4.307131 2.483950 0.000000 9 C 2.163697 3.421277 3.889108 0.000000 10 C 3.421944 2.161314 3.407126 1.410918 0.000000 11 C 2.749696 4.641791 5.368182 1.481025 2.482327 12 H 2.445459 5.554141 5.916909 2.174422 3.432235 13 H 3.444205 4.966721 5.897564 2.156843 2.875631 14 C 4.660049 2.763761 4.693739 2.497474 1.503487 15 H 5.570665 2.467758 4.777506 3.445214 2.195478 16 H 4.964553 3.493400 5.368610 2.877993 2.179919 17 S 4.167852 4.932685 6.105518 2.686971 3.038653 18 O 4.907854 3.808990 5.556599 2.902763 2.397910 19 O 5.201569 6.158561 7.474654 3.862252 4.247262 11 12 13 14 15 11 C 0.000000 12 H 1.103962 0.000000 13 H 1.108197 1.750397 0.000000 14 C 2.815792 3.912200 2.903276 0.000000 15 H 3.909745 4.997756 3.996738 1.108933 0.000000 16 H 2.879500 3.958052 2.533602 1.106918 1.803794 17 S 1.844510 2.434997 2.461273 2.717304 3.583213 18 O 2.723449 3.690899 3.050124 1.431168 1.992429 19 O 2.636980 2.987347 2.772738 3.616843 4.439836 16 17 18 19 16 H 0.000000 17 S 3.077387 0.000000 18 O 2.079235 1.696672 0.000000 19 O 3.602243 1.459514 2.580705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310320 0.7082730 0.5817595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2653776383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769076506155E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340751 0.000114400 0.000410087 2 6 -0.000251064 0.000019966 -0.000234178 3 6 -0.000120794 0.000019038 0.000285321 4 6 -0.000314586 0.000152413 0.000651350 5 1 -0.000032250 0.000020504 0.000062380 6 1 -0.000025767 0.000002905 -0.000038264 7 1 -0.000004504 0.000001609 0.000039365 8 1 -0.000018154 0.000016173 0.000101093 9 6 -0.000057173 -0.000107888 -0.000517692 10 6 -0.000038294 -0.000082495 -0.000255170 11 6 -0.000035823 -0.000331389 -0.000745433 12 1 -0.000015785 0.000000801 -0.000111329 13 1 -0.000021660 -0.000083670 -0.000074977 14 6 0.000045025 -0.000129299 -0.000393043 15 1 0.000003866 -0.000010134 -0.000030884 16 1 0.000013993 -0.000011570 -0.000036941 17 16 0.001378393 0.000100288 0.000154253 18 8 -0.000105726 -0.000241080 -0.000726512 19 8 -0.000058946 0.000549428 0.001460573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460573 RMS 0.000357199 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014251762 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.41489 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928160 -1.091276 -0.248561 2 6 0 -1.664292 -1.560673 0.117299 3 6 0 -2.143051 1.196162 -0.086727 4 6 0 -3.167401 0.283060 -0.353858 5 1 0 -3.729713 -1.799447 -0.455711 6 1 0 -1.483948 -2.630760 0.198242 7 1 0 -2.332288 2.265516 -0.173303 8 1 0 -4.152186 0.642790 -0.647263 9 6 0 -0.629580 -0.650742 0.375504 10 6 0 -0.874797 0.735302 0.280049 11 6 0 0.743214 -1.100739 0.701833 12 1 0 0.882246 -2.193138 0.622189 13 1 0 1.020023 -0.859440 1.747659 14 6 0 0.277286 1.672533 0.513683 15 1 0 0.058316 2.721841 0.229549 16 1 0 0.632679 1.649858 1.561739 17 16 0 1.897351 -0.272064 -0.474251 18 8 0 1.357218 1.331232 -0.361272 19 8 0 3.216439 -0.387227 0.140259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396978 0.000000 3 C 2.423831 2.805526 0.000000 4 C 1.398972 2.425011 1.398001 0.000000 5 H 1.089452 2.156691 3.409885 2.159492 0.000000 6 H 2.157635 1.088191 3.893707 3.410157 2.482377 7 H 3.410099 3.894919 1.089415 2.158736 4.307722 8 H 2.159673 3.410194 2.158019 1.088712 2.485899 9 C 2.422188 1.401882 2.432140 2.800801 3.408998 10 C 2.798591 2.433370 1.398350 2.421237 3.888038 11 C 3.792403 2.519783 3.772016 4.280455 4.672813 12 H 4.060973 2.672037 4.598080 4.846015 4.752581 13 H 4.430213 3.217973 4.194700 4.822468 5.319628 14 C 4.300528 3.792159 2.538790 3.814332 5.389844 15 H 4.866979 4.617348 2.696988 4.085739 5.938080 16 H 4.844643 4.203569 3.260054 4.469703 5.915933 17 S 4.899755 3.833503 4.316330 5.096505 5.830702 18 O 4.923993 4.209712 3.513617 4.644448 5.973855 19 O 6.197012 5.019865 5.593101 6.437923 7.113268 6 7 8 9 10 6 H 0.000000 7 H 4.983096 0.000000 8 H 4.307029 2.483930 0.000000 9 C 2.163755 3.421252 3.889476 0.000000 10 C 3.421714 2.161334 3.407307 1.410801 0.000000 11 C 2.748603 4.642871 5.368882 1.481065 2.483326 12 H 2.443383 5.553885 5.916038 2.173812 3.432204 13 H 3.436297 4.969249 5.894412 2.155819 2.878789 14 C 4.660449 2.762871 4.693441 2.497821 1.503424 15 H 5.570448 2.466883 4.776985 3.445115 2.195356 16 H 4.966177 3.490048 5.365520 2.879793 2.179822 17 S 4.177185 4.941632 6.120767 2.692742 3.044431 18 O 4.907409 3.810600 5.559612 2.901453 2.397565 19 O 5.208689 6.158226 7.481829 3.862208 4.244741 11 12 13 14 15 11 C 0.000000 12 H 1.104087 0.000000 13 H 1.108423 1.750548 0.000000 14 C 2.818427 3.914226 2.912944 0.000000 15 H 3.912065 4.999004 4.006883 1.108930 0.000000 16 H 2.883997 3.964045 2.545815 1.106905 1.803821 17 S 1.844426 2.433751 2.460000 2.716999 3.583413 18 O 2.724276 3.689713 3.059467 1.431183 1.992488 19 O 2.634636 2.990323 2.762420 3.608418 4.432608 16 17 18 19 16 H 0.000000 17 S 3.072203 0.000000 18 O 2.079531 1.695602 0.000000 19 O 3.584151 1.459753 2.580957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3384052 0.7066247 0.5803852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2248364287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770897477122E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000299916 0.000111554 0.000361649 2 6 -0.000225529 0.000021309 -0.000237169 3 6 -0.000106740 0.000022057 0.000299265 4 6 -0.000282137 0.000144856 0.000618401 5 1 -0.000028646 0.000018829 0.000054035 6 1 -0.000023433 0.000003598 -0.000038939 7 1 -0.000003673 0.000001286 0.000041411 8 1 -0.000014846 0.000014774 0.000095761 9 6 -0.000049227 -0.000096519 -0.000477834 10 6 -0.000034135 -0.000074155 -0.000218956 11 6 -0.000029850 -0.000312205 -0.000695239 12 1 -0.000014944 0.000002570 -0.000104248 13 1 -0.000020190 -0.000078950 -0.000071877 14 6 0.000052620 -0.000121752 -0.000377393 15 1 0.000004423 -0.000009669 -0.000029645 16 1 0.000016309 -0.000010527 -0.000036927 17 16 0.001286937 0.000072806 0.000164245 18 8 -0.000125303 -0.000252141 -0.000733972 19 8 -0.000101721 0.000542279 0.001387432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387432 RMS 0.000338744 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015004786 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.68417 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933832 -1.089176 -0.242379 2 6 0 -1.667790 -1.560578 0.113036 3 6 0 -2.145117 1.196892 -0.081164 4 6 0 -3.172468 0.285668 -0.342722 5 1 0 -3.737630 -1.796063 -0.445113 6 1 0 -1.488011 -2.631065 0.189918 7 1 0 -2.333671 2.266647 -0.164222 8 1 0 -4.159042 0.647114 -0.627848 9 6 0 -0.630254 -0.652431 0.366989 10 6 0 -0.874883 0.733928 0.276407 11 6 0 0.742287 -1.106258 0.689256 12 1 0 0.879367 -2.198278 0.599963 13 1 0 1.017001 -0.875217 1.738182 14 6 0 0.278362 1.670420 0.506855 15 1 0 0.059249 2.719788 0.223089 16 1 0 0.636559 1.647691 1.553933 17 16 0 1.905386 -0.271600 -0.473579 18 8 0 1.355235 1.327890 -0.371448 19 8 0 3.216392 -0.379893 0.159759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396926 0.000000 3 C 2.423669 2.805209 0.000000 4 C 1.399004 2.424953 1.397924 0.000000 5 H 1.089441 2.156670 3.409742 2.159514 0.000000 6 H 2.157476 1.088198 3.893396 3.410049 2.482193 7 H 3.409964 3.894602 1.089416 2.158639 4.307624 8 H 2.159729 3.410154 2.158012 1.088701 2.485980 9 C 2.422509 1.402036 2.432211 2.801174 3.409281 10 C 2.798593 2.433136 1.398460 2.421396 3.888030 11 C 3.792372 2.519307 3.772950 4.281091 4.672503 12 H 4.059573 2.670537 4.597676 4.845205 4.750855 13 H 4.424645 3.212308 4.195551 4.819696 5.312368 14 C 4.300572 3.792354 2.538355 3.814124 5.389893 15 H 4.866560 4.616958 2.696481 4.085226 5.937651 16 H 4.844056 4.204664 3.257988 4.467784 5.915164 17 S 4.913239 3.843588 4.326319 5.110017 5.845377 18 O 4.924933 4.209115 3.514810 4.646197 5.975097 19 O 6.204036 5.025081 5.593754 6.443058 7.122488 6 7 8 9 10 6 H 0.000000 7 H 4.982785 0.000000 8 H 4.306926 2.483912 0.000000 9 C 2.163815 3.421233 3.889842 0.000000 10 C 3.421489 2.161353 3.407480 1.410688 0.000000 11 C 2.747472 4.643968 5.369554 1.481109 2.484344 12 H 2.441295 5.553661 5.915179 2.173218 3.432188 13 H 3.428587 4.971666 5.891266 2.154821 2.881902 14 C 4.660826 2.761983 4.693108 2.498156 1.503362 15 H 5.570166 2.466052 4.776406 3.444994 2.195241 16 H 4.968107 3.486752 5.362753 2.881703 2.179792 17 S 4.185983 4.950556 6.135563 2.698343 3.050157 18 O 4.906374 3.812117 5.562054 2.899849 2.397067 19 O 5.215371 6.157300 7.488131 3.861853 4.241784 11 12 13 14 15 11 C 0.000000 12 H 1.104206 0.000000 13 H 1.108646 1.750707 0.000000 14 C 2.821071 3.916211 2.922675 0.000000 15 H 3.914394 5.000200 4.017071 1.108921 0.000000 16 H 2.888439 3.969949 2.558075 1.106885 1.803837 17 S 1.844353 2.432550 2.458754 2.716597 3.583570 18 O 2.725046 3.688354 3.068978 1.431223 1.992595 19 O 2.632332 2.993659 2.752106 3.599484 4.424883 16 17 18 19 16 H 0.000000 17 S 3.066660 0.000000 18 O 2.079871 1.694539 0.000000 19 O 3.565159 1.459993 2.581203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454645 0.7050895 0.5791237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1902804961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772623564846E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264700 0.000108527 0.000320070 2 6 -0.000203591 0.000022285 -0.000237334 3 6 -0.000093121 0.000023760 0.000307235 4 6 -0.000252867 0.000137113 0.000586797 5 1 -0.000025521 0.000017405 0.000046965 6 1 -0.000021475 0.000004256 -0.000039113 7 1 -0.000002759 0.000000838 0.000042623 8 1 -0.000011846 0.000013421 0.000090715 9 6 -0.000042273 -0.000086846 -0.000441945 10 6 -0.000029738 -0.000067138 -0.000188934 11 6 -0.000024622 -0.000294804 -0.000648916 12 1 -0.000014145 0.000004174 -0.000097691 13 1 -0.000018933 -0.000074585 -0.000069007 14 6 0.000058506 -0.000114708 -0.000362531 15 1 0.000004861 -0.000009270 -0.000028626 16 1 0.000017839 -0.000009473 -0.000036791 17 16 0.001200728 0.000049971 0.000173099 18 8 -0.000137266 -0.000259499 -0.000730049 19 8 -0.000139076 0.000534573 0.001313430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313430 RMS 0.000321124 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015814781 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.95345 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.939165 -1.087051 -0.236598 2 6 0 -1.671086 -1.560440 0.108555 3 6 0 -2.147065 1.197664 -0.075196 4 6 0 -3.177261 0.288301 -0.331573 5 1 0 -3.745056 -1.792667 -0.435358 6 1 0 -1.491851 -2.631325 0.181151 7 1 0 -2.334979 2.267820 -0.154461 8 1 0 -4.165546 0.651449 -0.608452 9 6 0 -0.630860 -0.654069 0.358664 10 6 0 -0.874900 0.732601 0.273090 11 6 0 0.741403 -1.111758 0.676854 12 1 0 0.876503 -2.203308 0.577922 13 1 0 1.014071 -0.890967 1.728751 14 6 0 0.279589 1.668336 0.499944 15 1 0 0.060315 2.717737 0.216481 16 1 0 0.640965 1.645669 1.545905 17 16 0 1.913243 -0.271269 -0.472825 18 8 0 1.353020 1.324294 -0.382074 19 8 0 3.215866 -0.372275 0.179291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.423508 2.804899 0.000000 4 C 1.399036 2.424897 1.397846 0.000000 5 H 1.089431 2.156646 3.409599 2.159535 0.000000 6 H 2.157316 1.088204 3.893093 3.409943 2.482007 7 H 3.409831 3.894292 1.089417 2.158542 4.307525 8 H 2.159784 3.410115 2.158003 1.088689 2.486056 9 C 2.422825 1.402188 2.432289 2.801544 3.409559 10 C 2.798589 2.432904 1.398567 2.421546 3.888016 11 C 3.792306 2.518805 3.773891 4.281708 4.672148 12 H 4.058176 2.669043 4.597297 4.844410 4.749123 13 H 4.419176 3.206758 4.196354 4.816936 5.305254 14 C 4.300585 3.792534 2.537907 3.813887 5.389907 15 H 4.866063 4.616514 2.695965 4.084657 5.937128 16 H 4.843800 4.206030 3.256039 4.466119 5.914789 17 S 4.926172 3.853230 4.336125 5.123115 5.859386 18 O 4.925302 4.208043 3.515793 4.647502 5.975672 19 O 6.210336 5.029815 5.593791 6.447435 7.130900 6 7 8 9 10 6 H 0.000000 7 H 4.982481 0.000000 8 H 4.306822 2.483896 0.000000 9 C 2.163875 3.421222 3.890205 0.000000 10 C 3.421268 2.161372 3.407646 1.410579 0.000000 11 C 2.746312 4.645079 5.370201 1.481158 2.485382 12 H 2.439207 5.553467 5.914337 2.172639 3.432186 13 H 3.421046 4.973988 5.888123 2.153847 2.884984 14 C 4.661192 2.761086 4.692742 2.498488 1.503299 15 H 5.569823 2.465250 4.775768 3.444854 2.195131 16 H 4.970325 3.483469 5.360249 2.883726 2.179816 17 S 4.194308 4.959408 6.149917 2.703770 3.055797 18 O 4.904838 3.813579 5.564039 2.897998 2.396449 19 O 5.221677 6.155759 7.493583 3.861202 4.238386 11 12 13 14 15 11 C 0.000000 12 H 1.104319 0.000000 13 H 1.108867 1.750878 0.000000 14 C 2.823737 3.918164 2.932484 0.000000 15 H 3.916741 5.001349 4.027326 1.108908 0.000000 16 H 2.892878 3.975814 2.570441 1.106860 1.803844 17 S 1.844287 2.431393 2.457535 2.716096 3.583664 18 O 2.725758 3.686819 3.078612 1.431284 1.992746 19 O 2.630090 2.997367 2.741855 3.590074 4.416680 16 17 18 19 16 H 0.000000 17 S 3.060820 0.000000 18 O 2.080242 1.693491 0.000000 19 O 3.545398 1.460234 2.581409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522171 0.7036595 0.5779671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1611717141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774259122779E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234212 0.000105169 0.000284663 2 6 -0.000184730 0.000022960 -0.000234816 3 6 -0.000080116 0.000024285 0.000309860 4 6 -0.000226401 0.000129186 0.000556258 5 1 -0.000022781 0.000016179 0.000041032 6 1 -0.000019825 0.000004864 -0.000038815 7 1 -0.000001810 0.000000301 0.000043085 8 1 -0.000009110 0.000012103 0.000085899 9 6 -0.000036206 -0.000078551 -0.000409498 10 6 -0.000025351 -0.000061199 -0.000164324 11 6 -0.000020003 -0.000278808 -0.000606211 12 1 -0.000013381 0.000005709 -0.000091624 13 1 -0.000017855 -0.000070542 -0.000066419 14 6 0.000062677 -0.000107985 -0.000348165 15 1 0.000005169 -0.000008907 -0.000027766 16 1 0.000018687 -0.000008416 -0.000036467 17 16 0.001119512 0.000031775 0.000180725 18 8 -0.000142744 -0.000263141 -0.000716394 19 8 -0.000171520 0.000525016 0.001238976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238976 RMS 0.000304091 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016707481 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.22273 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944199 -1.084904 -0.231155 2 6 0 -1.674209 -1.560266 0.103891 3 6 0 -2.148885 1.198462 -0.068891 4 6 0 -3.181798 0.290949 -0.320414 5 1 0 -3.752058 -1.789259 -0.426316 6 1 0 -1.495512 -2.631540 0.172015 7 1 0 -2.336187 2.269018 -0.144130 8 1 0 -4.171717 0.655785 -0.589069 9 6 0 -0.631404 -0.655667 0.350501 10 6 0 -0.874844 0.731309 0.270038 11 6 0 0.740557 -1.117251 0.664599 12 1 0 0.873654 -2.208237 0.556013 13 1 0 1.011213 -0.906721 1.719347 14 6 0 0.280950 1.666282 0.492946 15 1 0 0.061497 2.715684 0.209692 16 1 0 0.645788 1.643813 1.537678 17 16 0 1.920927 -0.271053 -0.471993 18 8 0 1.350642 1.320478 -0.393041 19 8 0 3.214872 -0.364387 0.198817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396818 0.000000 3 C 2.423348 2.804595 0.000000 4 C 1.399068 2.424842 1.397767 0.000000 5 H 1.089422 2.156622 3.409456 2.159555 0.000000 6 H 2.157156 1.088210 3.892794 3.409837 2.481821 7 H 3.409698 3.893988 1.089418 2.158446 4.307427 8 H 2.159838 3.410076 2.157993 1.088678 2.486129 9 C 2.423137 1.402340 2.432372 2.801913 3.409833 10 C 2.798581 2.432674 1.398673 2.421691 3.887998 11 C 3.792209 2.518283 3.774840 4.282307 4.671754 12 H 4.056786 2.667562 4.596939 4.843630 4.747392 13 H 4.413785 3.201298 4.197120 4.814185 5.298254 14 C 4.300573 3.792706 2.537442 3.813622 5.389894 15 H 4.865494 4.616017 2.695433 4.084032 5.936516 16 H 4.843829 4.207642 3.254166 4.464657 5.914753 17 S 4.938604 3.862475 4.345727 5.135818 5.872802 18 O 4.925214 4.206584 3.516625 4.648464 5.975711 19 O 6.215962 5.034109 5.593215 6.451082 7.138569 6 7 8 9 10 6 H 0.000000 7 H 4.982183 0.000000 8 H 4.306718 2.483881 0.000000 9 C 2.163935 3.421216 3.890567 0.000000 10 C 3.421051 2.161390 3.407806 1.410474 0.000000 11 C 2.745126 4.646204 5.370827 1.481214 2.486438 12 H 2.437127 5.553295 5.913510 2.172075 3.432194 13 H 3.413636 4.976238 5.884979 2.152895 2.888053 14 C 4.661554 2.760174 4.692345 2.498824 1.503237 15 H 5.569426 2.464465 4.775071 3.444698 2.195022 16 H 4.972811 3.480162 5.357948 2.885865 2.179885 17 S 4.202226 4.968146 6.163850 2.709026 3.061319 18 O 4.902890 3.815022 5.565671 2.895947 2.395743 19 O 5.227659 6.153591 7.498214 3.860271 4.234548 11 12 13 14 15 11 C 0.000000 12 H 1.104425 0.000000 13 H 1.109086 1.751060 0.000000 14 C 2.826439 3.920098 2.942395 0.000000 15 H 3.919115 5.002454 4.037678 1.108891 0.000000 16 H 2.897366 3.981693 2.582976 1.106832 1.803843 17 S 1.844225 2.430279 2.456343 2.715492 3.583682 18 O 2.726413 3.685112 3.088334 1.431361 1.992934 19 O 2.627925 3.001445 2.731711 3.580227 4.408031 16 17 18 19 16 H 0.000000 17 S 3.054746 0.000000 18 O 2.080635 1.692463 0.000000 19 O 3.524998 1.460476 2.581554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586704 0.7023264 0.5769068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1369493943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775807065945E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207680 0.000101417 0.000254688 2 6 -0.000168455 0.000023383 -0.000229837 3 6 -0.000067819 0.000023800 0.000307780 4 6 -0.000202413 0.000121078 0.000526528 5 1 -0.000020351 0.000015099 0.000036094 6 1 -0.000018425 0.000005411 -0.000038085 7 1 -0.000000860 -0.000000290 0.000042879 8 1 -0.000006596 0.000010810 0.000081261 9 6 -0.000030931 -0.000071383 -0.000379989 10 6 -0.000021176 -0.000056104 -0.000144368 11 6 -0.000015876 -0.000263890 -0.000566745 12 1 -0.000012646 0.000007250 -0.000085990 13 1 -0.000016928 -0.000066775 -0.000064138 14 6 0.000065197 -0.000101453 -0.000334023 15 1 0.000005346 -0.000008560 -0.000027012 16 1 0.000018955 -0.000007361 -0.000035914 17 16 0.001042902 0.000017899 0.000187139 18 8 -0.000142789 -0.000263201 -0.000694587 19 8 -0.000199454 0.000512870 0.001164319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164319 RMS 0.000287451 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017710153 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.49202 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948975 -1.082742 -0.225989 2 6 0 -1.677187 -1.560060 0.099081 3 6 0 -2.150572 1.199274 -0.062310 4 6 0 -3.186097 0.293601 -0.309241 5 1 0 -3.758700 -1.785842 -0.417859 6 1 0 -1.499033 -2.631714 0.162580 7 1 0 -2.337274 2.270223 -0.133332 8 1 0 -4.177579 0.660109 -0.569687 9 6 0 -0.631891 -0.657232 0.342473 10 6 0 -0.874709 0.730040 0.267192 11 6 0 0.739746 -1.122749 0.652456 12 1 0 0.870818 -2.213074 0.534176 13 1 0 1.008412 -0.922518 1.709943 14 6 0 0.282423 1.664260 0.485854 15 1 0 0.062775 2.713626 0.202693 16 1 0 0.650929 1.642139 1.529273 17 16 0 1.928446 -0.270930 -0.471081 18 8 0 1.348166 1.316472 -0.404253 19 8 0 3.213422 -0.356252 0.218309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396763 0.000000 3 C 2.423187 2.804294 0.000000 4 C 1.399099 2.424788 1.397687 0.000000 5 H 1.089413 2.156596 3.409313 2.159574 0.000000 6 H 2.156996 1.088216 3.892499 3.409732 2.481634 7 H 3.409566 3.893687 1.089419 2.158351 4.307328 8 H 2.159890 3.410038 2.157982 1.088667 2.486200 9 C 2.423445 1.402491 2.432459 2.802282 3.410104 10 C 2.798569 2.432445 1.398777 2.421832 3.887977 11 C 3.792088 2.517743 3.775794 4.282891 4.671326 12 H 4.055406 2.666095 4.596598 4.842864 4.745665 13 H 4.408448 3.195899 4.197864 4.811440 5.291335 14 C 4.300544 3.792875 2.536959 3.813334 5.389860 15 H 4.864856 4.615473 2.694883 4.083352 5.935822 16 H 4.844093 4.209472 3.252334 4.463346 5.914999 17 S 4.950590 3.871373 4.355110 5.148149 5.885697 18 O 4.924777 4.204823 3.517361 4.649175 5.975335 19 O 6.220958 5.037998 5.592033 6.454026 7.145553 6 7 8 9 10 6 H 0.000000 7 H 4.981887 0.000000 8 H 4.306614 2.483866 0.000000 9 C 2.163995 3.421216 3.890929 0.000000 10 C 3.420836 2.161407 3.407962 1.410373 0.000000 11 C 2.743918 4.647341 5.371434 1.481277 2.487513 12 H 2.435064 5.553141 5.912698 2.171526 3.432210 13 H 3.406312 4.978441 5.881829 2.151962 2.891128 14 C 4.661919 2.759239 4.691919 2.499171 1.503175 15 H 5.568978 2.463687 4.774317 3.444530 2.194915 16 H 4.975541 3.476795 5.355791 2.888119 2.179988 17 S 4.209803 4.976736 6.177386 2.714115 3.066702 18 O 4.900614 3.816478 5.567049 2.893740 2.394976 19 O 5.233360 6.150792 7.502054 3.859071 4.230276 11 12 13 14 15 11 C 0.000000 12 H 1.104526 0.000000 13 H 1.109303 1.751255 0.000000 14 C 2.829191 3.922023 2.952435 0.000000 15 H 3.921524 5.003518 4.048157 1.108871 0.000000 16 H 2.901949 3.987636 2.595747 1.106801 1.803836 17 S 1.844163 2.429206 2.455177 2.714788 3.583612 18 O 2.727015 3.683233 3.098118 1.431451 1.993151 19 O 2.625847 3.005886 2.721709 3.569986 4.398974 16 17 18 19 16 H 0.000000 17 S 3.048492 0.000000 18 O 2.081039 1.691460 0.000000 19 O 3.504079 1.460719 2.581622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648312 0.7010820 0.5759341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1170564682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777269214858E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184419 0.000097232 0.000229399 2 6 -0.000154334 0.000023595 -0.000222666 3 6 -0.000056290 0.000022476 0.000301623 4 6 -0.000180606 0.000112826 0.000497385 5 1 -0.000018173 0.000014123 0.000032007 6 1 -0.000017227 0.000005889 -0.000036973 7 1 0.000000067 -0.000000904 0.000042091 8 1 -0.000004270 0.000009537 0.000076760 9 6 -0.000026353 -0.000065121 -0.000352934 10 6 -0.000017368 -0.000051655 -0.000128329 11 6 -0.000012147 -0.000249763 -0.000530074 12 1 -0.000011934 0.000008850 -0.000080720 13 1 -0.000016130 -0.000063237 -0.000062170 14 6 0.000066183 -0.000095027 -0.000319872 15 1 0.000005398 -0.000008215 -0.000026309 16 1 0.000018741 -0.000006323 -0.000035113 17 16 0.000970451 0.000007868 0.000192389 18 8 -0.000138402 -0.000259915 -0.000666126 19 8 -0.000223188 0.000497762 0.001089632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089632 RMS 0.000271063 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018852820 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 10.76132 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953527 -1.080571 -0.221038 2 6 0 -1.680044 -1.559827 0.094158 3 6 0 -2.152121 1.200087 -0.055510 4 6 0 -3.190175 0.296248 -0.298050 5 1 0 -3.765039 -1.782421 -0.409864 6 1 0 -1.502446 -2.631850 0.152912 7 1 0 -2.338226 2.271422 -0.122164 8 1 0 -4.183151 0.664413 -0.550293 9 6 0 -0.632323 -0.658775 0.334549 10 6 0 -0.874492 0.728786 0.264499 11 6 0 0.738966 -1.128263 0.640387 12 1 0 0.867993 -2.217825 0.512343 13 1 0 1.005651 -0.938398 1.700510 14 6 0 0.283992 1.662273 0.478664 15 1 0 0.064130 2.711561 0.195459 16 1 0 0.656298 1.640661 1.520711 17 16 0 1.935810 -0.270879 -0.470092 18 8 0 1.345647 1.312310 -0.415626 19 8 0 3.211525 -0.347898 0.237746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396708 0.000000 3 C 2.423025 2.803994 0.000000 4 C 1.399129 2.424734 1.397607 0.000000 5 H 1.089404 2.156569 3.409168 2.159591 0.000000 6 H 2.156836 1.088222 3.892205 3.409626 2.481446 7 H 3.409432 3.893387 1.089420 2.158255 4.307227 8 H 2.159942 3.410000 2.157971 1.088656 2.486269 9 C 2.423753 1.402641 2.432550 2.802651 3.410373 10 C 2.798555 2.432217 1.398881 2.421970 3.887955 11 C 3.791943 2.517186 3.776754 4.283461 4.670868 12 H 4.054037 2.664646 4.596267 4.842110 4.743947 13 H 4.403141 3.190533 4.198601 4.808695 5.284462 14 C 4.300501 3.793048 2.536455 3.813023 5.389810 15 H 4.864153 4.614885 2.694311 4.082621 5.935051 16 H 4.844547 4.211493 3.250507 4.462140 5.915474 17 S 4.962182 3.879970 4.364264 5.160131 5.898142 18 O 4.924088 4.202840 3.518048 4.649719 5.974656 19 O 6.225365 5.041512 5.590256 6.456297 7.151903 6 7 8 9 10 6 H 0.000000 7 H 4.981593 0.000000 8 H 4.306509 2.483852 0.000000 9 C 2.164055 3.421219 3.891291 0.000000 10 C 3.420622 2.161423 3.408116 1.410276 0.000000 11 C 2.742688 4.648489 5.372023 1.481347 2.488608 12 H 2.433021 5.552997 5.911899 2.170991 3.432230 13 H 3.399028 4.980622 5.878672 2.151046 2.894230 14 C 4.662292 2.758276 4.691465 2.499533 1.503113 15 H 5.568484 2.462909 4.773506 3.444351 2.194806 16 H 4.978494 3.473337 5.353726 2.890490 2.180115 17 S 4.217100 4.985151 6.190548 2.719048 3.071929 18 O 4.898089 3.817976 5.568260 2.891419 2.394178 19 O 5.238813 6.147366 7.505132 3.857614 4.225577 11 12 13 14 15 11 C 0.000000 12 H 1.104622 0.000000 13 H 1.109518 1.751464 0.000000 14 C 2.832004 3.923946 2.962632 0.000000 15 H 3.923979 5.004544 4.058798 1.108850 0.000000 16 H 2.906673 3.993688 2.608816 1.106771 1.803824 17 S 1.844101 2.428170 2.454036 2.713985 3.583446 18 O 2.727567 3.681187 3.107944 1.431551 1.993393 19 O 2.623860 3.010677 2.711872 3.559393 4.389552 16 17 18 19 16 H 0.000000 17 S 3.042110 0.000000 18 O 2.081447 1.690487 0.000000 19 O 3.482751 1.460964 2.581605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3707055 0.6999188 0.5750409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009575250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778646613265E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163853 0.000092620 0.000208053 2 6 -0.000141976 0.000023629 -0.000213581 3 6 -0.000045560 0.000020491 0.000291995 4 6 -0.000160713 0.000104471 0.000468637 5 1 -0.000016193 0.000013217 0.000028638 6 1 -0.000016186 0.000006296 -0.000035530 7 1 0.000000951 -0.000001519 0.000040802 8 1 -0.000002103 0.000008281 0.000072356 9 6 -0.000022388 -0.000059584 -0.000327887 10 6 -0.000014040 -0.000047684 -0.000115513 11 6 -0.000008727 -0.000236189 -0.000495741 12 1 -0.000011243 0.000010550 -0.000075741 13 1 -0.000015440 -0.000059877 -0.000060504 14 6 0.000065798 -0.000088654 -0.000305509 15 1 0.000005337 -0.000007864 -0.000025609 16 1 0.000018137 -0.000005314 -0.000034063 17 16 0.000901723 0.000001136 0.000196544 18 8 -0.000130532 -0.000253591 -0.000632392 19 8 -0.000242992 0.000479585 0.001015047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015047 RMS 0.000254833 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020169976 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.03062 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957888 -1.078395 -0.216245 2 6 0 -1.682804 -1.559572 0.089154 3 6 0 -2.153532 1.200891 -0.048543 4 6 0 -3.194048 0.298880 -0.286838 5 1 0 -3.771125 -1.778998 -0.402212 6 1 0 -1.505784 -2.631951 0.143074 7 1 0 -2.339031 2.272601 -0.110711 8 1 0 -4.188452 0.668685 -0.530875 9 6 0 -0.632708 -0.660300 0.326704 10 6 0 -0.874192 0.727540 0.261909 11 6 0 0.738213 -1.133801 0.628353 12 1 0 0.865179 -2.222494 0.490443 13 1 0 1.002918 -0.954401 1.691016 14 6 0 0.285638 1.660324 0.471370 15 1 0 0.065543 2.709487 0.187970 16 1 0 0.661813 1.639390 1.512010 17 16 0 1.943031 -0.270879 -0.469026 18 8 0 1.343137 1.308023 -0.427086 19 8 0 3.209192 -0.339353 0.257116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396653 0.000000 3 C 2.422862 2.803694 0.000000 4 C 1.399157 2.424680 1.397527 0.000000 5 H 1.089396 2.156542 3.409022 2.159608 0.000000 6 H 2.156676 1.088228 3.891911 3.409521 2.481257 7 H 3.409296 3.893088 1.089421 2.158159 4.307125 8 H 2.159993 3.409962 2.157959 1.088646 2.486337 9 C 2.424059 1.402791 2.432642 2.803021 3.410641 10 C 2.798540 2.431990 1.398983 2.422108 3.887932 11 C 3.791778 2.516612 3.777719 4.284020 4.670383 12 H 4.052680 2.663215 4.595942 4.841365 4.742240 13 H 4.397841 3.185168 4.199348 4.805949 5.277599 14 C 4.300448 3.793228 2.535929 3.812692 5.389750 15 H 4.863392 4.614255 2.693714 4.081838 5.934209 16 H 4.845148 4.213681 3.248658 4.460996 5.916128 17 S 4.973429 3.888312 4.373185 5.171789 5.910201 18 O 4.923237 4.200705 3.518731 4.650171 5.973776 19 O 6.229216 5.044677 5.587896 6.457918 7.157661 6 7 8 9 10 6 H 0.000000 7 H 4.981299 0.000000 8 H 4.306404 2.483836 0.000000 9 C 2.164114 3.421225 3.891653 0.000000 10 C 3.420411 2.161438 3.408268 1.410182 0.000000 11 C 2.741436 4.649648 5.372597 1.481425 2.489723 12 H 2.431005 5.552858 5.911108 2.170467 3.432250 13 H 3.391737 4.982810 5.875503 2.150143 2.897380 14 C 4.662681 2.757280 4.690983 2.499916 1.503051 15 H 5.567948 2.462124 4.772639 3.444164 2.194694 16 H 4.981648 3.469762 5.351703 2.892976 2.180260 17 S 4.224175 4.993370 6.203362 2.723833 3.076987 18 O 4.895388 3.819538 5.569381 2.889023 2.393370 19 O 5.244045 6.143320 7.507477 3.855910 4.220463 11 12 13 14 15 11 C 0.000000 12 H 1.104713 0.000000 13 H 1.109733 1.751687 0.000000 14 C 2.834890 3.925876 2.973014 0.000000 15 H 3.926485 5.005531 4.069631 1.108829 0.000000 16 H 2.911576 3.999888 2.622241 1.106742 1.803810 17 S 1.844034 2.427168 2.452916 2.713087 3.583182 18 O 2.728074 3.678974 3.117799 1.431658 1.993651 19 O 2.621965 3.015801 2.702221 3.548490 4.379810 16 17 18 19 16 H 0.000000 17 S 3.035647 0.000000 18 O 2.081851 1.689545 0.000000 19 O 3.461116 1.461210 2.581500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762974 0.6988298 0.5742194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881526956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779939803365E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145453 0.000087580 0.000189970 2 6 -0.000131078 0.000023506 -0.000202875 3 6 -0.000035679 0.000018005 0.000279462 4 6 -0.000142497 0.000096088 0.000440119 5 1 -0.000014374 0.000012354 0.000025851 6 1 -0.000015268 0.000006630 -0.000033808 7 1 0.000001777 -0.000002115 0.000039103 8 1 -0.000000073 0.000007044 0.000068016 9 6 -0.000018945 -0.000054589 -0.000304439 10 6 -0.000011233 -0.000044065 -0.000105261 11 6 -0.000005567 -0.000222974 -0.000463289 12 1 -0.000010568 0.000012377 -0.000070981 13 1 -0.000014840 -0.000056645 -0.000059128 14 6 0.000064213 -0.000082312 -0.000290778 15 1 0.000005177 -0.000007506 -0.000024874 16 1 0.000017228 -0.000004347 -0.000032776 17 16 0.000836280 -0.000002858 0.000199634 18 8 -0.000120050 -0.000244586 -0.000594653 19 8 -0.000259051 0.000458414 0.000940707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940707 RMS 0.000238709 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021698303 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.29993 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962085 -1.076222 -0.211556 2 6 0 -1.685484 -1.559299 0.084097 3 6 0 -2.154803 1.201676 -0.041456 4 6 0 -3.197731 0.301490 -0.275599 5 1 0 -3.777000 -1.775579 -0.394797 6 1 0 -1.509070 -2.632019 0.133122 7 1 0 -2.339681 2.273750 -0.099054 8 1 0 -4.193500 0.672917 -0.511421 9 6 0 -0.633047 -0.661813 0.318911 10 6 0 -0.873808 0.726294 0.259379 11 6 0 0.737485 -1.139372 0.616316 12 1 0 0.862374 -2.227080 0.468407 13 1 0 1.000201 -0.970568 1.681429 14 6 0 0.287344 1.658415 0.463970 15 1 0 0.066993 2.707406 0.180212 16 1 0 0.667404 1.638334 1.503187 17 16 0 1.950121 -0.270913 -0.467884 18 8 0 1.340678 1.303641 -0.438573 19 8 0 3.206429 -0.330650 0.276411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396598 0.000000 3 C 2.422696 2.803392 0.000000 4 C 1.399185 2.424625 1.397446 0.000000 5 H 1.089388 2.156515 3.408874 2.159624 0.000000 6 H 2.156516 1.088234 3.891615 3.409414 2.481068 7 H 3.409158 3.892786 1.089422 2.158061 4.307020 8 H 2.160043 3.409923 2.157947 1.088635 2.486405 9 C 2.424366 1.402940 2.432735 2.803390 3.410909 10 C 2.798525 2.431764 1.399085 2.422246 3.887910 11 C 3.791593 2.516023 3.778690 4.284567 4.669870 12 H 4.051335 2.661805 4.595617 4.840627 4.740546 13 H 4.392524 3.179776 4.200122 4.803199 5.270712 14 C 4.300391 3.793420 2.535379 3.812342 5.389684 15 H 4.862575 4.613587 2.693091 4.081007 5.933302 16 H 4.845858 4.216011 3.246759 4.459876 5.916914 17 S 4.984375 3.896439 4.381867 5.183145 5.921932 18 O 4.922302 4.198484 3.519444 4.650594 5.972784 19 O 6.232541 5.047512 5.584969 6.458915 7.162865 6 7 8 9 10 6 H 0.000000 7 H 4.981003 0.000000 8 H 4.306298 2.483819 0.000000 9 C 2.164173 3.421232 3.892015 0.000000 10 C 3.420200 2.161453 3.408421 1.410090 0.000000 11 C 2.740160 4.650818 5.373155 1.481509 2.490859 12 H 2.429020 5.552716 5.910323 2.169953 3.432265 13 H 3.384393 4.985031 5.872321 2.149252 2.900599 14 C 4.663088 2.756247 4.690475 2.500324 1.502991 15 H 5.567373 2.461327 4.771719 3.443970 2.194579 16 H 4.984980 3.466048 5.349678 2.895576 2.180415 17 S 4.231079 5.001375 6.215849 2.728480 3.081867 18 O 4.892578 3.821182 5.570480 2.886587 2.392575 19 O 5.249073 6.138666 7.509113 3.853966 4.214945 11 12 13 14 15 11 C 0.000000 12 H 1.104801 0.000000 13 H 1.109946 1.751925 0.000000 14 C 2.837860 3.927818 2.983609 0.000000 15 H 3.929051 5.006480 4.080688 1.108807 0.000000 16 H 2.916694 4.006272 2.636075 1.106716 1.803793 17 S 1.843962 2.426196 2.451818 2.712100 3.582817 18 O 2.728543 3.676599 3.127676 1.431768 1.993921 19 O 2.620163 3.021242 2.692771 3.537318 4.369794 16 17 18 19 16 H 0.000000 17 S 3.029143 0.000000 18 O 2.082246 1.688639 0.000000 19 O 3.439263 1.461457 2.581306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816092 0.6978089 0.5734626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0781847030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781149048019E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128826 0.000082168 0.000174483 2 6 -0.000121317 0.000023256 -0.000190842 3 6 -0.000026619 0.000015170 0.000264590 4 6 -0.000125761 0.000087721 0.000411701 5 1 -0.000012679 0.000011514 0.000023542 6 1 -0.000014442 0.000006892 -0.000031850 7 1 0.000002531 -0.000002677 0.000037061 8 1 0.000001831 0.000005830 0.000063720 9 6 -0.000015958 -0.000050030 -0.000282236 10 6 -0.000009010 -0.000040675 -0.000096995 11 6 -0.000002622 -0.000209971 -0.000432279 12 1 -0.000009910 0.000014351 -0.000066371 13 1 -0.000014310 -0.000053499 -0.000058019 14 6 0.000061621 -0.000075999 -0.000275562 15 1 0.000004934 -0.000007139 -0.000024070 16 1 0.000016093 -0.000003433 -0.000031277 17 16 0.000773721 -0.000004647 0.000201655 18 8 -0.000107759 -0.000233290 -0.000554024 19 8 -0.000271520 0.000434457 0.000866773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866773 RMS 0.000222670 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023484029 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.56923 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.966141 -1.074055 -0.206923 2 6 0 -1.688101 -1.559012 0.079015 3 6 0 -2.155936 1.202435 -0.034290 4 6 0 -3.201235 0.304069 -0.264329 5 1 0 -3.782701 -1.772169 -0.387521 6 1 0 -1.512326 -2.632057 0.123108 7 1 0 -2.340170 2.274860 -0.087262 8 1 0 -4.198307 0.677101 -0.491922 9 6 0 -0.633345 -0.663319 0.311149 10 6 0 -0.873341 0.725045 0.256869 11 6 0 0.736778 -1.144982 0.604240 12 1 0 0.859577 -2.231584 0.446168 13 1 0 0.997491 -0.986936 1.671714 14 6 0 0.289096 1.656550 0.456461 15 1 0 0.068465 2.705317 0.172174 16 1 0 0.673007 1.637500 1.494256 17 16 0 1.957089 -0.270963 -0.466666 18 8 0 1.338307 1.299194 -0.450034 19 8 0 3.203245 -0.321821 0.295626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396542 0.000000 3 C 2.422528 2.803087 0.000000 4 C 1.399211 2.424568 1.397365 0.000000 5 H 1.089380 2.156488 3.408725 2.159640 0.000000 6 H 2.156356 1.088241 3.891316 3.409305 2.480878 7 H 3.409016 3.892482 1.089424 2.157963 4.306913 8 H 2.160094 3.409883 2.157935 1.088625 2.486473 9 C 2.424673 1.403090 2.432827 2.803761 3.411177 10 C 2.798513 2.431538 1.399187 2.422387 3.887890 11 C 3.791389 2.515416 3.779667 4.285103 4.669330 12 H 4.050003 2.660417 4.595285 4.839890 4.738865 13 H 4.387168 3.174329 4.200940 4.800444 5.263770 14 C 4.300332 3.793628 2.534805 3.811975 5.389615 15 H 4.861708 4.612884 2.692441 4.080130 5.932337 16 H 4.846643 4.218463 3.244789 4.458746 5.917793 17 S 4.995060 3.904388 4.390311 5.194219 5.933387 18 O 4.921351 4.196234 3.520219 4.651044 5.971759 19 O 6.235362 5.050032 5.581489 6.459308 7.167541 6 7 8 9 10 6 H 0.000000 7 H 4.980705 0.000000 8 H 4.306191 2.483799 0.000000 9 C 2.164231 3.421239 3.892377 0.000000 10 C 3.419989 2.161467 3.408575 1.409999 0.000000 11 C 2.738859 4.652000 5.373697 1.481600 2.492017 12 H 2.427070 5.552564 5.909539 2.169447 3.432272 13 H 3.376949 4.987313 5.869127 2.148370 2.903907 14 C 4.663518 2.755174 4.689940 2.500761 1.502930 15 H 5.566765 2.460513 4.770747 3.443771 2.194459 16 H 4.988472 3.462177 5.347614 2.898288 2.180573 17 S 4.237858 5.009152 6.228031 2.733000 3.086563 18 O 4.889717 3.822921 5.571612 2.884141 2.391809 19 O 5.253909 6.133417 7.510064 3.851790 4.209036 11 12 13 14 15 11 C 0.000000 12 H 1.104885 0.000000 13 H 1.110158 1.752179 0.000000 14 C 2.840922 3.929776 2.994442 0.000000 15 H 3.931682 5.007386 4.091997 1.108787 0.000000 16 H 2.922055 4.012868 2.650367 1.106694 1.803775 17 S 1.843884 2.425249 2.450738 2.711028 3.582354 18 O 2.728979 3.674065 3.137572 1.431880 1.994198 19 O 2.618453 3.026984 2.683533 3.525916 4.359547 16 17 18 19 16 H 0.000000 17 S 3.022634 0.000000 18 O 2.082628 1.687768 0.000000 19 O 3.417273 1.461704 2.581025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866411 0.6968506 0.5727644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706423696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782274502865E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113621 0.000076425 0.000161012 2 6 -0.000112462 0.000022899 -0.000177751 3 6 -0.000018401 0.000012122 0.000247871 4 6 -0.000110333 0.000079443 0.000383309 5 1 -0.000011078 0.000010691 0.000021603 6 1 -0.000013679 0.000007085 -0.000029713 7 1 0.000003208 -0.000003194 0.000034750 8 1 0.000003621 0.000004642 0.000059439 9 6 -0.000013354 -0.000045797 -0.000260973 10 6 -0.000007372 -0.000037432 -0.000090181 11 6 0.000000157 -0.000197058 -0.000402350 12 1 -0.000009266 0.000016481 -0.000061847 13 1 -0.000013837 -0.000050395 -0.000057155 14 6 0.000058212 -0.000069728 -0.000259797 15 1 0.000004628 -0.000006766 -0.000023173 16 1 0.000014797 -0.000002583 -0.000029596 17 16 0.000713730 -0.000004754 0.000202680 18 8 -0.000094365 -0.000220111 -0.000511499 19 8 -0.000280586 0.000408032 0.000793370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793370 RMS 0.000206723 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025591456 at pt 95 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.83854 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970075 -1.071902 -0.202304 2 6 0 -1.690668 -1.558714 0.073933 3 6 0 -2.156931 1.203161 -0.027082 4 6 0 -3.204572 0.306612 -0.253027 5 1 0 -3.788256 -1.768774 -0.380299 6 1 0 -1.515569 -2.632068 0.113082 7 1 0 -2.340494 2.275923 -0.075398 8 1 0 -4.202887 0.681227 -0.472371 9 6 0 -0.633606 -0.664819 0.303399 10 6 0 -0.872794 0.723788 0.254347 11 6 0 0.736091 -1.150634 0.592090 12 1 0 0.856787 -2.235998 0.423663 13 1 0 0.994780 -1.003540 1.661839 14 6 0 0.290880 1.654733 0.448842 15 1 0 0.069941 2.703223 0.163850 16 1 0 0.678572 1.636894 1.485234 17 16 0 1.963947 -0.271013 -0.465371 18 8 0 1.336055 1.294708 -0.461426 19 8 0 3.199644 -0.312899 0.314759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396487 0.000000 3 C 2.422358 2.802777 0.000000 4 C 1.399236 2.424510 1.397284 0.000000 5 H 1.089372 2.156461 3.408574 2.159655 0.000000 6 H 2.156195 1.088247 3.891012 3.409194 2.480687 7 H 3.408872 3.892173 1.089426 2.157862 4.306802 8 H 2.160143 3.409842 2.157923 1.088614 2.486543 9 C 2.424982 1.403240 2.432917 2.804131 3.411447 10 C 2.798504 2.431313 1.399289 2.422530 3.887873 11 C 3.791165 2.514792 3.780649 4.285629 4.668763 12 H 4.048682 2.659051 4.594941 4.839153 4.737201 13 H 4.381756 3.168801 4.201818 4.797684 5.256743 14 C 4.300274 3.793854 2.534206 3.811592 5.389547 15 H 4.860796 4.612151 2.691765 4.079211 5.931318 16 H 4.847472 4.221017 3.242731 4.457579 5.918728 17 S 5.005517 3.912190 4.398513 5.205029 5.944607 18 O 4.920442 4.194005 3.521078 4.651565 5.970768 19 O 6.237698 5.052247 5.577472 6.459114 7.171710 6 7 8 9 10 6 H 0.000000 7 H 4.980402 0.000000 8 H 4.306083 2.483777 0.000000 9 C 2.164289 3.421245 3.892739 0.000000 10 C 3.419779 2.161481 3.408731 1.409910 0.000000 11 C 2.737529 4.653194 5.374225 1.481699 2.493199 12 H 2.425160 5.552396 5.908754 2.168949 3.432266 13 H 3.369363 4.989682 5.865922 2.147495 2.907324 14 C 4.663974 2.754058 4.689380 2.501230 1.502871 15 H 5.566125 2.459679 4.769727 3.443568 2.194334 16 H 4.992103 3.458134 5.345480 2.901109 2.180729 17 S 4.244551 5.016690 6.239923 2.737403 3.091071 18 O 4.886859 3.824764 5.572823 2.881713 2.391086 19 O 5.258560 6.127590 7.510348 3.849388 4.202751 11 12 13 14 15 11 C 0.000000 12 H 1.104966 0.000000 13 H 1.110370 1.752448 0.000000 14 C 2.844085 3.931752 3.005538 0.000000 15 H 3.934382 5.008247 4.103583 1.108768 0.000000 16 H 2.927683 4.019700 2.665159 1.106676 1.803758 17 S 1.843797 2.424325 2.449675 2.709878 3.581796 18 O 2.729387 3.671371 3.147486 1.431991 1.994475 19 O 2.616831 3.033010 2.674516 3.514323 4.349116 16 17 18 19 16 H 0.000000 17 S 3.016150 0.000000 18 O 2.082992 1.686934 0.000000 19 O 3.395219 1.461953 2.580664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913918 0.6959506 0.5721194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651635294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783316344051E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099583 0.000070435 0.000149041 2 6 -0.000104272 0.000022466 -0.000163875 3 6 -0.000011014 0.000008979 0.000229804 4 6 -0.000096082 0.000071298 0.000354886 5 1 -0.000009550 0.000009874 0.000019939 6 1 -0.000012959 0.000007213 -0.000027442 7 1 0.000003800 -0.000003659 0.000032233 8 1 0.000005306 0.000003489 0.000055159 9 6 -0.000011076 -0.000041845 -0.000240387 10 6 -0.000006311 -0.000034255 -0.000084383 11 6 0.000002792 -0.000184140 -0.000373170 12 1 -0.000008632 0.000018772 -0.000057352 13 1 -0.000013412 -0.000047308 -0.000056512 14 6 0.000054173 -0.000063529 -0.000243463 15 1 0.000004275 -0.000006389 -0.000022168 16 1 0.000013397 -0.000001806 -0.000027768 17 16 0.000655991 -0.000003676 0.000202707 18 8 -0.000080485 -0.000205444 -0.000467923 19 8 -0.000286357 0.000379524 0.000720675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720675 RMS 0.000190890 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028101185 at pt 143 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.10784 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973902 -1.069768 -0.197659 2 6 0 -1.693196 -1.558409 0.068874 3 6 0 -2.157790 1.203849 -0.019865 4 6 0 -3.207748 0.309111 -0.241690 5 1 0 -3.793687 -1.765400 -0.373054 6 1 0 -1.518811 -2.632055 0.103087 7 1 0 -2.340651 2.276933 -0.063518 8 1 0 -4.207246 0.685287 -0.452766 9 6 0 -0.633833 -0.666316 0.295646 10 6 0 -0.872166 0.722522 0.251785 11 6 0 0.735423 -1.156333 0.579836 12 1 0 0.854002 -2.240317 0.400833 13 1 0 0.992065 -1.020414 1.651773 14 6 0 0.292684 1.652967 0.441114 15 1 0 0.071406 2.701126 0.155238 16 1 0 0.684054 1.636520 1.476132 17 16 0 1.970701 -0.271050 -0.464001 18 8 0 1.333948 1.290209 -0.472714 19 8 0 3.195632 -0.303917 0.333807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.422185 2.802461 0.000000 4 C 1.399260 2.424448 1.397202 0.000000 5 H 1.089364 2.156435 3.408422 2.159670 0.000000 6 H 2.156033 1.088254 3.890703 3.409081 2.480496 7 H 3.408725 3.891859 1.089428 2.157759 4.306690 8 H 2.160193 3.409799 2.157911 1.088604 2.486614 9 C 2.425293 1.403391 2.433004 2.804501 3.411719 10 C 2.798499 2.431088 1.399392 2.422678 3.887861 11 C 3.790921 2.514147 3.781637 4.286144 4.668169 12 H 4.047373 2.657708 4.594579 4.838412 4.735553 13 H 4.376269 3.163168 4.202773 4.794921 5.249605 14 C 4.300221 3.794102 2.533581 3.811193 5.389483 15 H 4.859843 4.611390 2.691062 4.078252 5.930252 16 H 4.848320 4.223655 3.240569 4.456349 5.919688 17 S 5.015774 3.919871 4.406475 5.215587 5.955630 18 O 4.919626 4.191842 3.522040 4.652196 5.969868 19 O 6.239562 5.054164 5.572932 6.458349 7.175386 6 7 8 9 10 6 H 0.000000 7 H 4.980094 0.000000 8 H 4.305974 2.483752 0.000000 9 C 2.164346 3.421248 3.893101 0.000000 10 C 3.419568 2.161494 3.408891 1.409822 0.000000 11 C 2.736168 4.654401 5.374738 1.481804 2.494405 12 H 2.423295 5.552205 5.907963 2.168455 3.432242 13 H 3.361594 4.992165 5.862707 2.146627 2.910868 14 C 4.664460 2.752897 4.688795 2.501733 1.502814 15 H 5.565459 2.458824 4.768662 3.443362 2.194202 16 H 4.995858 3.453909 5.343248 2.904036 2.180880 17 S 4.251192 5.023979 6.251539 2.741696 3.095389 18 O 4.884049 3.826715 5.574151 2.879328 2.390420 19 O 5.263025 6.121199 7.509981 3.846763 4.196103 11 12 13 14 15 11 C 0.000000 12 H 1.105045 0.000000 13 H 1.110580 1.752734 0.000000 14 C 2.847354 3.933746 3.016918 0.000000 15 H 3.937155 5.009055 4.115470 1.108750 0.000000 16 H 2.933601 4.026787 2.680489 1.106663 1.803742 17 S 1.843701 2.423420 2.448627 2.708656 3.581147 18 O 2.729773 3.668521 3.157420 1.432098 1.994749 19 O 2.615296 3.039304 2.665728 3.502572 4.338543 16 17 18 19 16 H 0.000000 17 S 3.009718 0.000000 18 O 2.083337 1.686137 0.000000 19 O 3.373163 1.462201 2.580228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958578 0.6951052 0.5715230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614337085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784274857493E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086464 0.000064239 0.000138106 2 6 -0.000096628 0.000021962 -0.000149483 3 6 -0.000004475 0.000005827 0.000210797 4 6 -0.000082878 0.000063398 0.000326428 5 1 -0.000008078 0.000009062 0.000018474 6 1 -0.000012265 0.000007278 -0.000025072 7 1 0.000004301 -0.000004064 0.000029565 8 1 0.000006878 0.000002377 0.000050884 9 6 -0.000009085 -0.000038071 -0.000220304 10 6 -0.000005786 -0.000031125 -0.000079209 11 6 0.000005344 -0.000171210 -0.000344447 12 1 -0.000008017 0.000021223 -0.000052841 13 1 -0.000013023 -0.000044190 -0.000056065 14 6 0.000049647 -0.000057421 -0.000226542 15 1 0.000003893 -0.000006013 -0.000021049 16 1 0.000011950 -0.000001110 -0.000025823 17 16 0.000600317 -0.000001787 0.000201823 18 8 -0.000066619 -0.000189728 -0.000424047 19 8 -0.000289012 0.000349354 0.000648806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648806 RMS 0.000175210 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031117440 at pt 143 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.37715 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977633 -1.067657 -0.192957 2 6 0 -1.695693 -1.558099 0.063862 3 6 0 -2.158515 1.204494 -0.012666 4 6 0 -3.210771 0.311561 -0.230320 5 1 0 -3.799013 -1.762054 -0.365722 6 1 0 -1.522064 -2.632019 0.093165 7 1 0 -2.340640 2.277885 -0.051672 8 1 0 -4.211392 0.689276 -0.433110 9 6 0 -0.634027 -0.667809 0.287878 10 6 0 -0.871462 0.721245 0.249159 11 6 0 0.734771 -1.162078 0.567449 12 1 0 0.851224 -2.244530 0.377625 13 1 0 0.989342 -1.037585 1.641483 14 6 0 0.294498 1.651256 0.433278 15 1 0 0.072847 2.699029 0.146338 16 1 0 0.689415 1.636381 1.466964 17 16 0 1.977360 -0.271061 -0.462554 18 8 0 1.332007 1.285719 -0.483869 19 8 0 3.191212 -0.294904 0.352769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396374 0.000000 3 C 2.422010 2.802139 0.000000 4 C 1.399283 2.424383 1.397120 0.000000 5 H 1.089357 2.156408 3.408268 2.159686 0.000000 6 H 2.155870 1.088261 3.890387 3.408965 2.480305 7 H 3.408574 3.891539 1.089431 2.157654 4.306574 8 H 2.160243 3.409753 2.157898 1.088593 2.486688 9 C 2.425607 1.403543 2.433087 2.804871 3.411993 10 C 2.798500 2.430864 1.399496 2.422831 3.887854 11 C 3.790657 2.513481 3.782632 4.286648 4.667545 12 H 4.046077 2.656392 4.594194 4.837665 4.733925 13 H 4.370694 3.157410 4.203824 4.792159 5.242334 14 C 4.300175 3.794375 2.532930 3.810781 5.389426 15 H 4.858856 4.610604 2.690333 4.077256 5.929146 16 H 4.849165 4.226362 3.238292 4.455039 5.920649 17 S 5.025854 3.927454 4.414196 5.225905 5.966483 18 O 4.918944 4.189782 3.523120 4.652966 5.969107 19 O 6.240963 5.055786 5.567883 6.457026 7.178580 6 7 8 9 10 6 H 0.000000 7 H 4.979780 0.000000 8 H 4.305863 2.483724 0.000000 9 C 2.164404 3.421248 3.893461 0.000000 10 C 3.419357 2.161507 3.409054 1.409733 0.000000 11 C 2.734772 4.655622 5.375236 1.481915 2.495637 12 H 2.421479 5.551984 5.907164 2.167965 3.432196 13 H 3.353605 4.994787 5.859489 2.145765 2.914556 14 C 4.664978 2.751690 4.688185 2.502271 1.502757 15 H 5.564769 2.457945 4.767554 3.443154 2.194065 16 H 4.999720 3.449496 5.340898 2.907066 2.181022 17 S 4.257806 5.031012 6.262888 2.745888 3.099515 18 O 4.881328 3.828776 5.575624 2.877005 2.389819 19 O 5.267302 6.114263 7.508979 3.843921 4.189107 11 12 13 14 15 11 C 0.000000 12 H 1.105122 0.000000 13 H 1.110790 1.753035 0.000000 14 C 2.850735 3.935757 3.028602 0.000000 15 H 3.940004 5.009805 4.127676 1.108735 0.000000 16 H 2.939823 4.034143 2.696387 1.106656 1.803727 17 S 1.843596 2.422532 2.447593 2.707368 3.580413 18 O 2.730141 3.665512 3.167378 1.432201 1.995017 19 O 2.613844 3.045850 2.657177 3.490698 4.327870 16 17 18 19 16 H 0.000000 17 S 3.003361 0.000000 18 O 2.083660 1.685378 0.000000 19 O 3.351161 1.462450 2.579725 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000348 0.6943114 0.5709715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591839701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785150499796E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074118 0.000057928 0.000127819 2 6 -0.000089368 0.000021411 -0.000134794 3 6 0.000001238 0.000002756 0.000191216 4 6 -0.000070654 0.000055762 0.000297967 5 1 -0.000006643 0.000008261 0.000017128 6 1 -0.000011582 0.000007293 -0.000022651 7 1 0.000004710 -0.000004409 0.000026819 8 1 0.000008347 0.000001313 0.000046610 9 6 -0.000007336 -0.000034477 -0.000200553 10 6 -0.000005755 -0.000027991 -0.000074331 11 6 0.000007786 -0.000158227 -0.000315959 12 1 -0.000007413 0.000023835 -0.000048260 13 1 -0.000012666 -0.000041025 -0.000055801 14 6 0.000044804 -0.000051453 -0.000209117 15 1 0.000003496 -0.000005643 -0.000019810 16 1 0.000010490 -0.000000501 -0.000023801 17 16 0.000546553 0.000000461 0.000199992 18 8 -0.000053209 -0.000173277 -0.000380442 19 8 -0.000288679 0.000317983 0.000577966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577966 RMS 0.000159732 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034783775 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.64645 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981277 -1.065577 -0.188170 2 6 0 -1.698164 -1.557787 0.058915 3 6 0 -2.159108 1.205094 -0.005511 4 6 0 -3.213644 0.313958 -0.218918 5 1 0 -3.804244 -1.758744 -0.358247 6 1 0 -1.525333 -2.631965 0.083353 7 1 0 -2.340463 2.278776 -0.039904 8 1 0 -4.215329 0.693186 -0.413405 9 6 0 -0.634192 -0.669300 0.280086 10 6 0 -0.870682 0.719958 0.246453 11 6 0 0.734136 -1.167871 0.554906 12 1 0 0.848450 -2.248625 0.353992 13 1 0 0.986609 -1.055078 1.630941 14 6 0 0.296312 1.649603 0.425337 15 1 0 0.074252 2.696935 0.137153 16 1 0 0.694627 1.636478 1.457741 17 16 0 1.983928 -0.271038 -0.461031 18 8 0 1.330246 1.281258 -0.494871 19 8 0 3.186390 -0.285893 0.371645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396316 0.000000 3 C 2.421832 2.801808 0.000000 4 C 1.399305 2.424314 1.397037 0.000000 5 H 1.089349 2.156381 3.408112 2.159702 0.000000 6 H 2.155707 1.088268 3.890063 3.408845 2.480114 7 H 3.408420 3.891212 1.089434 2.157546 4.306456 8 H 2.160292 3.409704 2.157886 1.088582 2.486763 9 C 2.425924 1.403696 2.433164 2.805240 3.412270 10 C 2.798507 2.430641 1.399602 2.422989 3.887854 11 C 3.790372 2.512793 3.783635 4.287142 4.666892 12 H 4.044793 2.655103 4.593781 4.836907 4.732318 13 H 4.365020 3.151506 4.204984 4.789402 5.234911 14 C 4.300137 3.794674 2.532253 3.810355 5.389378 15 H 4.857838 4.609798 2.689580 4.076228 5.928004 16 H 4.849989 4.229125 3.235893 4.453631 5.921587 17 S 5.035773 3.934955 4.421675 5.235990 5.977188 18 O 4.918428 4.187854 3.524325 4.653897 5.968523 19 O 6.241907 5.057112 5.562341 6.455154 7.181295 6 7 8 9 10 6 H 0.000000 7 H 4.979459 0.000000 8 H 4.305750 2.483691 0.000000 9 C 2.164461 3.421243 3.893821 0.000000 10 C 3.419146 2.161520 3.409221 1.409644 0.000000 11 C 2.733338 4.656859 5.375720 1.482033 2.496895 12 H 2.419719 5.551728 5.906353 2.167478 3.432123 13 H 3.345363 4.997571 5.856274 2.144908 2.918406 14 C 4.665530 2.750434 4.687550 2.502848 1.502703 15 H 5.564059 2.457042 4.766407 3.442944 2.193921 16 H 5.003676 3.444889 5.338413 2.910197 2.181151 17 S 4.264416 5.037783 6.273977 2.749985 3.103451 18 O 4.878728 3.830945 5.577264 2.874761 2.389290 19 O 5.271384 6.106799 7.507352 3.840863 4.181775 11 12 13 14 15 11 C 0.000000 12 H 1.105199 0.000000 13 H 1.110998 1.753352 0.000000 14 C 2.854232 3.937783 3.040608 0.000000 15 H 3.942930 5.010486 4.140218 1.108722 0.000000 16 H 2.946362 4.041776 2.712882 1.106655 1.803715 17 S 1.843480 2.421658 2.446572 2.706022 3.579602 18 O 2.730496 3.662345 3.177362 1.432299 1.995274 19 O 2.612473 3.052637 2.648869 3.478732 4.317135 16 17 18 19 16 H 0.000000 17 S 2.997099 0.000000 18 O 2.083959 1.684656 0.000000 19 O 3.329264 1.462697 2.579163 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039171 0.6935669 0.5704618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581897362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785943936355E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062435 0.000051577 0.000117885 2 6 -0.000082393 0.000020836 -0.000120058 3 6 0.000006138 -0.000000164 0.000171419 4 6 -0.000059335 0.000048451 0.000269544 5 1 -0.000005242 0.000007475 0.000015852 6 1 -0.000010899 0.000007254 -0.000020220 7 1 0.000005028 -0.000004695 0.000024044 8 1 0.000009705 0.000000303 0.000042338 9 6 -0.000005775 -0.000031031 -0.000181049 10 6 -0.000006182 -0.000024851 -0.000069524 11 6 0.000010127 -0.000145207 -0.000287494 12 1 -0.000006826 0.000026594 -0.000043580 13 1 -0.000012333 -0.000037790 -0.000055691 14 6 0.000039782 -0.000045664 -0.000191233 15 1 0.000003098 -0.000005283 -0.000018455 16 1 0.000009049 0.000000019 -0.000021730 17 16 0.000494537 0.000002764 0.000197219 18 8 -0.000040598 -0.000156449 -0.000337616 19 8 -0.000285448 0.000285861 0.000508350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508350 RMS 0.000144506 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039281596 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.91576 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984838 -1.063531 -0.183275 2 6 0 -1.700614 -1.557475 0.054052 3 6 0 -2.159572 1.205646 0.001580 4 6 0 -3.216372 0.316296 -0.207488 5 1 0 -3.809389 -1.755476 -0.350587 6 1 0 -1.528621 -2.631895 0.073686 7 1 0 -2.340120 2.279605 -0.028250 8 1 0 -4.219060 0.697011 -0.393660 9 6 0 -0.634328 -0.670786 0.272264 10 6 0 -0.869831 0.718660 0.243652 11 6 0 0.733517 -1.173709 0.542185 12 1 0 0.845681 -2.252589 0.329894 13 1 0 0.983867 -1.072915 1.620120 14 6 0 0.298119 1.648014 0.417293 15 1 0 0.075611 2.694848 0.127686 16 1 0 0.699666 1.636816 1.448473 17 16 0 1.990409 -0.270970 -0.459431 18 8 0 1.328680 1.276845 -0.505700 19 8 0 3.181167 -0.276911 0.390432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.421652 2.801470 0.000000 4 C 1.399327 2.424240 1.396954 0.000000 5 H 1.089342 2.156355 3.407956 2.159718 0.000000 6 H 2.155542 1.088276 3.889732 3.408722 2.479923 7 H 3.408262 3.890877 1.089438 2.157435 4.306336 8 H 2.160342 3.409652 2.157873 1.088572 2.486842 9 C 2.426244 1.403852 2.433236 2.805609 3.412551 10 C 2.798521 2.430419 1.399709 2.423154 3.887861 11 C 3.790065 2.512080 3.784646 4.287627 4.666207 12 H 4.043523 2.653845 4.593335 4.836137 4.730735 13 H 4.359236 3.145442 4.206272 4.786655 5.227320 14 C 4.300111 3.795001 2.531551 3.809917 5.389341 15 H 4.856794 4.608975 2.688804 4.075169 5.926833 16 H 4.850777 4.231932 3.233365 4.452116 5.922486 17 S 5.045542 3.942387 4.428913 5.245848 5.987760 18 O 4.918104 4.186086 3.525663 4.655006 5.968147 19 O 6.242397 5.058140 5.556318 6.452744 7.183532 6 7 8 9 10 6 H 0.000000 7 H 4.979131 0.000000 8 H 4.305635 2.483655 0.000000 9 C 2.164519 3.421233 3.894179 0.000000 10 C 3.418934 2.161534 3.409394 1.409553 0.000000 11 C 2.731862 4.658112 5.376190 1.482157 2.498180 12 H 2.418021 5.551430 5.905529 2.166991 3.432017 13 H 3.336836 5.000540 5.853067 2.144057 2.922431 14 C 4.666118 2.749130 4.686892 2.503462 1.502650 15 H 5.563332 2.456114 4.765223 3.442733 2.193771 16 H 5.007714 3.440085 5.335780 2.913424 2.181267 17 S 4.271037 5.044287 6.284809 2.753993 3.107196 18 O 4.876280 3.833220 5.579084 2.872611 2.388839 19 O 5.275261 6.098825 7.505110 3.837591 4.174121 11 12 13 14 15 11 C 0.000000 12 H 1.105274 0.000000 13 H 1.111205 1.753684 0.000000 14 C 2.857846 3.939818 3.052949 0.000000 15 H 3.945932 5.011090 4.153110 1.108712 0.000000 16 H 2.953228 4.049693 2.729996 1.106661 1.803705 17 S 1.843353 2.420795 2.445563 2.704624 3.578720 18 O 2.730841 3.659017 3.187378 1.432389 1.995518 19 O 2.611181 3.059650 2.640811 3.466702 4.306375 16 17 18 19 16 H 0.000000 17 S 2.990947 0.000000 18 O 2.084233 1.683971 0.000000 19 O 3.307514 1.462944 2.578550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074986 0.6928700 0.5699914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582658728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786656061865E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051340 0.000045261 0.000108037 2 6 -0.000075622 0.000020250 -0.000105485 3 6 0.000010257 -0.000002887 0.000151706 4 6 -0.000048879 0.000041510 0.000241241 5 1 -0.000003869 0.000006709 0.000014603 6 1 -0.000010209 0.000007171 -0.000017807 7 1 0.000005256 -0.000004921 0.000021278 8 1 0.000010950 -0.000000645 0.000038080 9 6 -0.000004381 -0.000027738 -0.000161729 10 6 -0.000007016 -0.000021690 -0.000064604 11 6 0.000012379 -0.000132174 -0.000258935 12 1 -0.000006255 0.000029487 -0.000038769 13 1 -0.000012021 -0.000034469 -0.000055718 14 6 0.000034693 -0.000040096 -0.000172979 15 1 0.000002710 -0.000004938 -0.000016990 16 1 0.000007657 0.000000447 -0.000019640 17 16 0.000444221 0.000004846 0.000193556 18 8 -0.000029048 -0.000139557 -0.000295970 19 8 -0.000279481 0.000253433 0.000440126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444221 RMS 0.000129595 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 = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.044883029 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.18506 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988318 -1.061524 -0.178253 2 6 0 -1.703044 -1.557166 0.049290 3 6 0 -2.159909 1.206149 0.008588 4 6 0 -3.218955 0.318571 -0.196035 5 1 0 -3.814449 -1.752258 -0.342704 6 1 0 -1.531930 -2.631810 0.064194 7 1 0 -2.339614 2.280369 -0.016742 8 1 0 -4.222587 0.700747 -0.373885 9 6 0 -0.634438 -0.672267 0.264409 10 6 0 -0.868912 0.717352 0.240746 11 6 0 0.732913 -1.179588 0.529270 12 1 0 0.842917 -2.256404 0.305296 13 1 0 0.981116 -1.091112 1.608993 14 6 0 0.299911 1.646491 0.409151 15 1 0 0.076914 2.692770 0.117945 16 1 0 0.704512 1.637396 1.439171 17 16 0 1.996806 -0.270852 -0.457753 18 8 0 1.327316 1.272496 -0.516343 19 8 0 3.175547 -0.267985 0.409129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396198 0.000000 3 C 2.421469 2.801123 0.000000 4 C 1.399347 2.424162 1.396869 0.000000 5 H 1.089335 2.156329 3.407798 2.159736 0.000000 6 H 2.155376 1.088284 3.889393 3.408596 2.479732 7 H 3.408101 3.890534 1.089442 2.157321 4.306213 8 H 2.160391 3.409596 2.157859 1.088561 2.486922 9 C 2.426567 1.404009 2.433301 2.805976 3.412835 10 C 2.798544 2.430198 1.399819 2.423326 3.887876 11 C 3.789735 2.511341 3.785666 4.288101 4.665490 12 H 4.042267 2.652620 4.592850 4.835353 4.729179 13 H 4.353336 3.139203 4.207700 4.783925 5.219548 14 C 4.300098 3.795358 2.530823 3.809467 5.389318 15 H 4.855730 4.608136 2.688006 4.074084 5.925638 16 H 4.851518 4.234775 3.230704 4.450483 5.923331 17 S 5.055171 3.949758 4.435908 5.255481 5.998208 18 O 4.917993 4.184496 3.527136 4.656302 5.968001 19 O 6.242432 5.058865 5.549828 6.449801 7.185288 6 7 8 9 10 6 H 0.000000 7 H 4.978796 0.000000 8 H 4.305518 2.483614 0.000000 9 C 2.164576 3.421218 3.894535 0.000000 10 C 3.418721 2.161547 3.409572 1.409461 0.000000 11 C 2.730341 4.659384 5.376647 1.482287 2.499494 12 H 2.416394 5.551083 5.904689 2.166504 3.431873 13 H 3.327996 5.003713 5.849879 2.143210 2.926644 14 C 4.666744 2.747777 4.686209 2.504116 1.502600 15 H 5.562592 2.455163 4.764007 3.442520 2.193614 16 H 5.011822 3.435084 5.332990 2.916744 2.181368 17 S 4.277679 5.050521 6.295386 2.757915 3.110753 18 O 4.874004 3.835595 5.581094 2.870567 2.388469 19 O 5.278920 6.090359 7.502262 3.834106 4.166160 11 12 13 14 15 11 C 0.000000 12 H 1.105349 0.000000 13 H 1.111411 1.754033 0.000000 14 C 2.861581 3.941856 3.065638 0.000000 15 H 3.949010 5.011605 4.166362 1.108705 0.000000 16 H 2.960427 4.057894 2.747746 1.106673 1.803699 17 S 1.843215 2.419942 2.444564 2.703180 3.577774 18 O 2.731179 3.655525 3.197429 1.432471 1.995746 19 O 2.609964 3.066880 2.633009 3.454635 4.295623 16 17 18 19 16 H 0.000000 17 S 2.984921 0.000000 18 O 2.084483 1.683322 0.000000 19 O 3.285951 1.463189 2.577894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107727 0.6922196 0.5695584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592648350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787288011032E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040777 0.000039041 0.000098086 2 6 -0.000069030 0.000019666 -0.000091262 3 6 0.000013606 -0.000005375 0.000132320 4 6 -0.000039251 0.000034988 0.000213163 5 1 -0.000002523 0.000005968 0.000013343 6 1 -0.000009510 0.000007050 -0.000015451 7 1 0.000005396 -0.000005092 0.000018555 8 1 0.000012077 -0.000001528 0.000033853 9 6 -0.000003118 -0.000024579 -0.000142575 10 6 -0.000008197 -0.000018530 -0.000059428 11 6 0.000014537 -0.000119171 -0.000230191 12 1 -0.000005702 0.000032501 -0.000033808 13 1 -0.000011729 -0.000031050 -0.000055864 14 6 0.000029631 -0.000034796 -0.000154446 15 1 0.000002342 -0.000004612 -0.000015428 16 1 0.000006332 0.000000783 -0.000017559 17 16 0.000395580 0.000006489 0.000189034 18 8 -0.000018740 -0.000122868 -0.000255827 19 8 -0.000270923 0.000221116 0.000373482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395580 RMS 0.000115070 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 = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051976144 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.45437 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991719 -1.059562 -0.173092 2 6 0 -1.705453 -1.556861 0.044644 3 6 0 -2.160121 1.206602 0.015499 4 6 0 -3.221395 0.320781 -0.184564 5 1 0 -3.819426 -1.749097 -0.334571 6 1 0 -1.535258 -2.631714 0.054904 7 1 0 -2.338950 2.281068 -0.005405 8 1 0 -4.225909 0.704388 -0.354093 9 6 0 -0.634520 -0.673740 0.256521 10 6 0 -0.867926 0.716037 0.237729 11 6 0 0.732325 -1.185506 0.516146 12 1 0 0.840158 -2.260053 0.280171 13 1 0 0.978360 -1.109682 1.597537 14 6 0 0.301683 1.645040 0.400915 15 1 0 0.078155 2.690705 0.107935 16 1 0 0.709153 1.638220 1.429841 17 16 0 2.003120 -0.270678 -0.455998 18 8 0 1.326160 1.268224 -0.526792 19 8 0 3.169534 -0.259138 0.427733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.421285 2.800767 0.000000 4 C 1.399368 2.424078 1.396784 0.000000 5 H 1.089327 2.156303 3.407639 2.159755 0.000000 6 H 2.155208 1.088293 3.889045 3.408465 2.479542 7 H 3.407937 3.890183 1.089447 2.157204 4.306088 8 H 2.160441 3.409536 2.157846 1.088550 2.487006 9 C 2.426893 1.404169 2.433358 2.806341 3.413123 10 C 2.798575 2.429979 1.399931 2.423505 3.887900 11 C 3.789382 2.510574 3.786697 4.288567 4.664740 12 H 4.041028 2.651431 4.592321 4.834553 4.727654 13 H 4.347317 3.132778 4.209284 4.781219 5.211588 14 C 4.300099 3.795746 2.530069 3.809006 5.389308 15 H 4.854648 4.607285 2.687189 4.072975 5.924424 16 H 4.852203 4.237645 3.227908 4.448726 5.924112 17 S 5.064661 3.957073 4.442661 5.264889 6.008537 18 O 4.918107 4.183100 3.528743 4.657792 5.968101 19 O 6.242012 5.059283 5.542883 6.446332 7.186560 6 7 8 9 10 6 H 0.000000 7 H 4.978452 0.000000 8 H 4.305398 2.483569 0.000000 9 C 2.164634 3.421196 3.894889 0.000000 10 C 3.418508 2.161562 3.409756 1.409366 0.000000 11 C 2.728772 4.660675 5.377091 1.482423 2.500837 12 H 2.414846 5.550681 5.903832 2.166015 3.431685 13 H 3.318821 5.007111 5.846719 2.142371 2.931058 14 C 4.667408 2.746374 4.685504 2.504809 1.502551 15 H 5.561840 2.454189 4.762761 3.442307 2.193451 16 H 5.015992 3.429887 5.330038 2.920154 2.181452 17 S 4.284347 5.056482 6.305707 2.761755 3.114124 18 O 4.871920 3.838063 5.583297 2.868636 2.388183 19 O 5.282347 6.081419 7.498814 3.830410 4.157902 11 12 13 14 15 11 C 0.000000 12 H 1.105424 0.000000 13 H 1.111615 1.754397 0.000000 14 C 2.865436 3.943892 3.078683 0.000000 15 H 3.952163 5.012017 4.179979 1.108701 0.000000 16 H 2.967963 4.066378 2.766145 1.106692 1.803696 17 S 1.843066 2.419098 2.443577 2.701696 3.576773 18 O 2.731511 3.651866 3.207519 1.432544 1.995958 19 O 2.608823 3.074317 2.625473 3.442555 4.284912 16 17 18 19 16 H 0.000000 17 S 2.979031 0.000000 18 O 2.084708 1.682708 0.000000 19 O 3.264607 1.463433 2.577204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137328 0.6916149 0.5691614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610729092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787841160109E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030739 0.000032987 0.000087892 2 6 -0.000062575 0.000019095 -0.000077552 3 6 0.000016232 -0.000007607 0.000113479 4 6 -0.000030435 0.000028904 0.000185421 5 1 -0.000001210 0.000005260 0.000012050 6 1 -0.000008800 0.000006897 -0.000013176 7 1 0.000005452 -0.000005209 0.000015911 8 1 0.000013084 -0.000002341 0.000029671 9 6 -0.000001970 -0.000021573 -0.000123596 10 6 -0.000009676 -0.000015372 -0.000053923 11 6 0.000016597 -0.000106255 -0.000201223 12 1 -0.000005168 0.000035614 -0.000028683 13 1 -0.000011456 -0.000027524 -0.000056112 14 6 0.000024679 -0.000029799 -0.000135743 15 1 0.000002001 -0.000004310 -0.000013778 16 1 0.000005089 0.000001025 -0.000015509 17 16 0.000348638 0.000007536 0.000183692 18 8 -0.000009798 -0.000106619 -0.000217424 19 8 -0.000259946 0.000189292 0.000308600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348638 RMS 0.000101008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061140934 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.72368 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995039 -1.057647 -0.167780 2 6 0 -1.707841 -1.556561 0.040127 3 6 0 -2.160211 1.207004 0.022303 4 6 0 -3.223693 0.322923 -0.173082 5 1 0 -3.824316 -1.745999 -0.326170 6 1 0 -1.538602 -2.631609 0.045840 7 1 0 -2.338132 2.281703 0.005738 8 1 0 -4.229027 0.707930 -0.334297 9 6 0 -0.634577 -0.675204 0.248601 10 6 0 -0.866878 0.714716 0.234596 11 6 0 0.731754 -1.191457 0.502803 12 1 0 0.837403 -2.263517 0.254497 13 1 0 0.975600 -1.128634 1.585729 14 6 0 0.303430 1.643662 0.392589 15 1 0 0.079326 2.688656 0.097663 16 1 0 0.713579 1.639289 1.420492 17 16 0 2.009350 -0.270446 -0.454164 18 8 0 1.325215 1.264041 -0.537040 19 8 0 3.163131 -0.250394 0.446240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396072 0.000000 3 C 2.421098 2.800402 0.000000 4 C 1.399388 2.423990 1.396698 0.000000 5 H 1.089320 2.156276 3.407479 2.159775 0.000000 6 H 2.155040 1.088302 3.888689 3.408330 2.479352 7 H 3.407770 3.889823 1.089453 2.157084 4.305960 8 H 2.160490 3.409471 2.157831 1.088539 2.487092 9 C 2.427223 1.404332 2.433409 2.806705 3.413415 10 C 2.798616 2.429761 1.400046 2.423691 3.887933 11 C 3.789006 2.509780 3.787738 4.289024 4.663956 12 H 4.039808 2.650285 4.591745 4.833735 4.726164 13 H 4.341176 3.126159 4.211036 4.778546 5.203432 14 C 4.300114 3.796166 2.529291 3.808534 5.389315 15 H 4.853552 4.606425 2.686354 4.071846 5.923194 16 H 4.852826 4.240536 3.224977 4.446842 5.924821 17 S 5.074013 3.964332 4.449171 5.274072 6.018746 18 O 4.918453 4.181908 3.530484 4.659477 5.968458 19 O 6.241132 5.059384 5.535495 6.442342 7.187341 6 7 8 9 10 6 H 0.000000 7 H 4.978101 0.000000 8 H 4.305277 2.483519 0.000000 9 C 2.164692 3.421167 3.895240 0.000000 10 C 3.418294 2.161577 3.409946 1.409269 0.000000 11 C 2.727153 4.661986 5.377523 1.482564 2.502210 12 H 2.413386 5.550219 5.902956 2.165525 3.431449 13 H 3.309291 5.010748 5.843596 2.141538 2.935681 14 C 4.668111 2.744923 4.684776 2.505540 1.502505 15 H 5.561079 2.453195 4.761488 3.442092 2.193283 16 H 5.020215 3.424495 5.326919 2.923651 2.181519 17 S 4.291044 5.062171 6.315769 2.765513 3.117310 18 O 4.870040 3.840619 5.585693 2.866826 2.387980 19 O 5.285527 6.072022 7.494773 3.826501 4.149361 11 12 13 14 15 11 C 0.000000 12 H 1.105499 0.000000 13 H 1.111818 1.754776 0.000000 14 C 2.869410 3.945915 3.092090 0.000000 15 H 3.955386 5.012314 4.193966 1.108700 0.000000 16 H 2.975837 4.075140 2.785203 1.106718 1.803698 17 S 1.842905 2.418262 2.442599 2.700179 3.575723 18 O 2.731838 3.648034 3.217650 1.432608 1.996150 19 O 2.607757 3.081954 2.618211 3.430483 4.274269 16 17 18 19 16 H 0.000000 17 S 2.973288 0.000000 18 O 2.084907 1.682130 0.000000 19 O 3.243512 1.463673 2.576487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163730 0.6910555 0.5687996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636071470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000116 -0.000166 -0.000306 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788317123935E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021235 0.000027168 0.000077380 2 6 -0.000056249 0.000018544 -0.000064496 3 6 0.000018176 -0.000009565 0.000095357 4 6 -0.000022417 0.000023270 0.000158132 5 1 0.000000067 0.000004588 0.000010708 6 1 -0.000008081 0.000006718 -0.000011006 7 1 0.000005431 -0.000005279 0.000013370 8 1 0.000013968 -0.000003081 0.000025557 9 6 -0.000000922 -0.000018738 -0.000104840 10 6 -0.000011406 -0.000012229 -0.000048052 11 6 0.000018553 -0.000093495 -0.000172035 12 1 -0.000004654 0.000038805 -0.000023386 13 1 -0.000011201 -0.000023888 -0.000056445 14 6 0.000019902 -0.000025143 -0.000116978 15 1 0.000001694 -0.000004036 -0.000012055 16 1 0.000003938 0.000001173 -0.000013509 17 16 0.000303448 0.000007883 0.000177581 18 8 -0.000002287 -0.000090996 -0.000180946 19 8 -0.000246723 0.000158300 0.000245662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303448 RMS 0.000087510 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073277007 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.99298 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998274 -1.055784 -0.162311 2 6 0 -1.710205 -1.556268 0.035751 3 6 0 -2.160183 1.207358 0.028989 4 6 0 -3.225846 0.324995 -0.161596 5 1 0 -3.829115 -1.742971 -0.317488 6 1 0 -1.541957 -2.631496 0.037022 7 1 0 -2.337164 2.282275 0.016672 8 1 0 -4.231940 0.711371 -0.314513 9 6 0 -0.634609 -0.676656 0.240651 10 6 0 -0.865769 0.713393 0.231348 11 6 0 0.731198 -1.197435 0.489232 12 1 0 0.834653 -2.266774 0.228258 13 1 0 0.972842 -1.147973 1.573549 14 6 0 0.305149 1.642363 0.384178 15 1 0 0.080423 2.686626 0.087136 16 1 0 0.717784 1.640605 1.411128 17 16 0 2.015497 -0.270154 -0.452251 18 8 0 1.324482 1.259956 -0.547083 19 8 0 3.156341 -0.241771 0.464647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.420909 2.800027 0.000000 4 C 1.399408 2.423895 1.396611 0.000000 5 H 1.089312 2.156250 3.407318 2.159796 0.000000 6 H 2.154869 1.088312 3.888324 3.408192 2.479162 7 H 3.407600 3.889455 1.089459 2.156961 4.305831 8 H 2.160540 3.409402 2.157817 1.088528 2.487181 9 C 2.427557 1.404497 2.433451 2.807066 3.413710 10 C 2.798666 2.429546 1.400163 2.423886 3.887976 11 C 3.788606 2.508956 3.788791 4.289473 4.663139 12 H 4.038610 2.649185 4.591116 4.832899 4.724715 13 H 4.334913 3.119338 4.212967 4.775913 5.195078 14 C 4.300146 3.796617 2.528488 3.808051 5.389337 15 H 4.852447 4.605556 2.685504 4.070699 5.921954 16 H 4.853382 4.243442 3.221911 4.444830 5.925453 17 S 5.083225 3.971535 4.455439 5.283026 6.028833 18 O 4.919037 4.180926 3.532353 4.661356 5.969074 19 O 6.239790 5.059163 5.527676 6.437835 7.187623 6 7 8 9 10 6 H 0.000000 7 H 4.977742 0.000000 8 H 4.305153 2.483465 0.000000 9 C 2.164750 3.421130 3.895590 0.000000 10 C 3.418080 2.161592 3.410143 1.409169 0.000000 11 C 2.725483 4.663319 5.377945 1.482711 2.503612 12 H 2.412025 5.549688 5.902060 2.165031 3.431157 13 H 3.299389 5.014639 5.840521 2.140713 2.940523 14 C 4.668853 2.743422 4.684025 2.506311 1.502462 15 H 5.560310 2.452182 4.760192 3.441875 2.193109 16 H 5.024484 3.418912 5.323634 2.927231 2.181570 17 S 4.297767 5.067587 6.325569 2.769190 3.120315 18 O 4.868372 3.843255 5.588279 2.865139 2.387862 19 O 5.288445 6.062185 7.490145 3.822381 4.140548 11 12 13 14 15 11 C 0.000000 12 H 1.105575 0.000000 13 H 1.112017 1.755170 0.000000 14 C 2.873501 3.947916 3.105864 0.000000 15 H 3.958677 5.012480 4.208323 1.108702 0.000000 16 H 2.984049 4.084171 2.804925 1.106751 1.803703 17 S 1.842732 2.417432 2.441631 2.698634 3.574632 18 O 2.732161 3.644024 3.227824 1.432663 1.996323 19 O 2.606764 3.089783 2.611233 3.418440 4.263718 16 17 18 19 16 H 0.000000 17 S 2.967700 0.000000 18 O 2.085082 1.681586 0.000000 19 O 3.222689 1.463911 2.575750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186876 0.6905412 0.5684724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668109454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788717749802E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.25D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.01D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012273 0.000021627 0.000066521 2 6 -0.000050071 0.000018022 -0.000052214 3 6 0.000019484 -0.000011246 0.000078082 4 6 -0.000015197 0.000018101 0.000131408 5 1 0.000001302 0.000003960 0.000009300 6 1 -0.000007356 0.000006518 -0.000008963 7 1 0.000005340 -0.000005305 0.000010943 8 1 0.000014728 -0.000003750 0.000021551 9 6 0.000000034 -0.000016081 -0.000086347 10 6 -0.000013334 -0.000009129 -0.000041812 11 6 0.000020417 -0.000080951 -0.000142690 12 1 -0.000004158 0.000042053 -0.000017917 13 1 -0.000010969 -0.000020142 -0.000056848 14 6 0.000015357 -0.000020864 -0.000098274 15 1 0.000001424 -0.000003792 -0.000010271 16 1 0.000002882 0.000001228 -0.000011575 17 16 0.000260009 0.000007512 0.000170738 18 8 0.000003796 -0.000076193 -0.000146506 19 8 -0.000231415 0.000128431 0.000184875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260009 RMS 0.000074695 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089860272 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 14.26229 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001350 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765954 -1.139672 -0.433586 2 6 0 -1.614115 -1.555131 0.141601 3 6 0 -2.180732 1.198917 -0.125806 4 6 0 -3.058456 0.273274 -0.575678 5 1 0 -3.505591 -1.848012 -0.807122 6 1 0 -1.384861 -2.614258 0.252805 7 1 0 -2.377992 2.266484 -0.230794 8 1 0 -3.995324 0.552837 -1.052450 9 6 0 -0.632011 -0.606641 0.667641 10 6 0 -0.934190 0.819718 0.535343 11 6 0 0.573470 -1.047373 1.138052 12 1 0 0.834491 -2.097664 1.157305 13 1 0 1.201695 -0.464808 1.803806 14 6 0 -0.020997 1.772271 0.884855 15 1 0 -0.134665 2.813526 0.607942 16 1 0 0.820976 1.595802 1.544137 17 16 0 1.942505 -0.165594 -0.591624 18 8 0 1.424140 1.184633 -0.548327 19 8 0 3.208458 -0.652932 -0.150325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352842 0.000000 3 C 2.430270 2.824419 0.000000 4 C 1.449884 2.437965 1.352626 0.000000 5 H 1.090109 2.136244 3.391639 2.180218 0.000000 6 H 2.133766 1.089346 3.913702 3.438771 2.491601 7 H 3.434172 3.914962 1.090703 2.134212 4.304963 8 H 2.181497 3.396976 2.137482 1.087745 2.462539 9 C 2.459784 1.463174 2.507616 2.864913 3.460259 10 C 2.851910 2.501447 1.461088 2.458754 3.940952 11 C 3.691927 2.456880 3.772107 4.227513 4.589495 12 H 4.051159 2.705858 4.648160 4.876434 4.770494 13 H 4.604737 3.446812 4.234643 4.935138 5.557764 14 C 4.213370 3.763251 2.452474 3.688672 5.302040 15 H 4.861711 4.635883 2.707718 4.049986 5.924144 16 H 4.925472 4.221985 3.457815 4.614400 6.008948 17 S 4.810758 3.888185 4.368062 5.020206 5.706025 18 O 4.792958 4.148891 3.629577 4.574384 5.793631 19 O 6.000896 4.914915 5.698536 6.349251 6.851135 6 7 8 9 10 6 H 0.000000 7 H 5.004181 0.000000 8 H 4.306821 2.495489 0.000000 9 C 2.183895 3.480012 3.951579 0.000000 10 C 3.474928 2.182811 3.458736 1.464007 0.000000 11 C 2.659671 4.643977 5.313460 1.367010 2.474334 12 H 2.451635 5.593984 5.935932 2.147917 3.467879 13 H 3.703513 4.941023 6.016877 2.161820 2.796607 14 C 4.636944 2.654119 4.586442 2.465713 1.365078 15 H 5.581214 2.456674 4.772033 3.456654 2.149367 16 H 4.925227 3.719354 5.570170 2.780319 2.168082 17 S 4.216679 4.971107 5.998860 2.899725 3.242880 18 O 4.792063 3.965784 5.479406 2.985799 2.620920 19 O 5.010777 6.303800 7.359496 3.926883 4.449761 11 12 13 14 15 11 C 0.000000 12 H 1.082411 0.000000 13 H 1.085024 1.794163 0.000000 14 C 2.892731 3.972717 2.709976 0.000000 15 H 3.960936 5.035956 3.736766 1.083427 0.000000 16 H 2.685617 3.713692 2.111513 1.083842 1.809023 17 S 2.375620 2.831845 2.525157 3.129002 3.824755 18 O 2.923929 3.745709 2.881435 2.118431 2.533797 19 O 2.959503 3.071297 2.807333 4.169243 4.875220 16 17 18 19 16 H 0.000000 17 S 2.986941 0.000000 18 O 2.216139 1.446959 0.000000 19 O 3.691622 1.426492 2.592072 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974239 0.6882011 0.5905259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9634119662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= 0.008559 0.007191 0.006253 Rot= 0.999979 0.005723 0.002460 -0.001788 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387070176959E-02 A.U. after 19 cycles NFock= 18 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.75D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-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 -0.000079267 0.000010047 -0.000124474 2 6 0.000057704 -0.000053469 -0.000015017 3 6 -0.000122189 0.000082848 0.000062367 4 6 -0.000090562 -0.000131952 -0.000126258 5 1 0.000001691 -0.000001170 -0.000015637 6 1 -0.000000665 -0.000007054 -0.000016717 7 1 -0.000022726 0.000002090 -0.000011763 8 1 0.000001006 -0.000012010 -0.000024985 9 6 -0.000391572 0.000075021 0.000132828 10 6 -0.000494173 -0.000080829 0.000209802 11 6 -0.000563135 -0.000324785 0.001382305 12 1 -0.000087928 -0.000032209 0.000155865 13 1 -0.000081291 -0.000062782 -0.000020729 14 6 -0.000904751 0.000627612 0.001394465 15 1 -0.000210016 0.000051626 0.000269437 16 1 -0.000165879 0.000089612 -0.000068976 17 16 0.001739417 0.000007927 -0.001565229 18 8 0.001254003 0.000179157 -0.001502842 19 8 0.000160333 -0.000419680 -0.000114443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739417 RMS 0.000526769 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 = 0.000004167 at pt 20 Maximum DWI gradient std dev = 0.076636870 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.26922 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765805 -1.140775 -0.434678 2 6 0 -1.614963 -1.555850 0.140530 3 6 0 -2.183816 1.199197 -0.125868 4 6 0 -3.059082 0.273325 -0.576915 5 1 0 -3.505365 -1.848528 -0.809331 6 1 0 -1.384853 -2.614940 0.250992 7 1 0 -2.381220 2.266722 -0.231456 8 1 0 -3.995454 0.551372 -1.055703 9 6 0 -0.632798 -0.607440 0.670719 10 6 0 -0.936454 0.822293 0.538835 11 6 0 0.563200 -1.050609 1.152854 12 1 0 0.825313 -2.100408 1.173874 13 1 0 1.201347 -0.462371 1.803288 14 6 0 -0.036213 1.777388 0.900078 15 1 0 -0.157227 2.820810 0.635662 16 1 0 0.819826 1.598889 1.539568 17 16 0 1.949344 -0.164024 -0.598223 18 8 0 1.436043 1.183136 -0.560924 19 8 0 3.209893 -0.656677 -0.151366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351883 0.000000 3 C 2.430955 2.825747 0.000000 4 C 1.451180 2.438460 1.351582 0.000000 5 H 1.090059 2.135770 3.391495 2.180698 0.000000 6 H 2.133151 1.089414 3.915099 3.439556 2.491635 7 H 3.435148 3.916322 1.090746 2.133652 4.304988 8 H 2.181988 3.396777 2.136891 1.087814 2.461789 9 C 2.460908 1.464661 2.510806 2.866914 3.461573 10 C 2.854451 2.504913 1.462805 2.460044 3.943367 11 C 3.689264 2.454479 3.773970 4.226799 4.586945 12 H 4.050243 2.705419 4.650976 4.877336 4.769835 13 H 4.605108 3.448488 4.235773 4.935370 5.558808 14 C 4.212828 3.765613 2.449300 3.685302 5.301355 15 H 4.862557 4.639537 2.704925 4.047318 5.924588 16 H 4.925460 4.223492 3.457643 4.613301 6.009100 17 S 4.818031 3.897079 4.377728 5.027531 5.712790 18 O 4.803335 4.159654 3.645944 4.586301 5.802603 19 O 6.001966 4.916600 5.704123 6.351854 6.851870 6 7 8 9 10 6 H 0.000000 7 H 5.005609 0.000000 8 H 4.306764 2.495508 0.000000 9 C 2.184448 3.483061 3.953585 0.000000 10 C 3.478288 2.183363 3.460265 1.467562 0.000000 11 C 2.656200 4.646569 5.312758 1.363548 2.476640 12 H 2.449753 5.597199 5.936561 2.146673 3.471208 13 H 3.705618 4.941955 6.017329 2.160520 2.796318 14 C 4.640332 2.649316 4.582989 2.468993 1.361299 15 H 5.585911 2.450520 4.768967 3.461256 2.147239 16 H 4.927209 3.718766 5.569528 2.780809 2.165429 17 S 4.224337 4.979642 6.005140 2.911063 3.254774 18 O 4.800212 3.981734 5.490454 3.000534 2.639776 19 O 5.010826 6.309772 7.361674 3.929952 4.455999 11 12 13 14 15 11 C 0.000000 12 H 1.082231 0.000000 13 H 1.084583 1.794639 0.000000 14 C 2.901854 3.981770 2.713643 0.000000 15 H 3.971698 5.047122 3.740100 1.083185 0.000000 16 H 2.689840 3.717332 2.112793 1.083334 1.806868 17 S 2.402852 2.855408 2.532935 3.155380 3.856079 18 O 2.947626 3.763532 2.890029 2.157591 2.579206 19 O 2.976770 3.086558 2.809392 4.191350 4.904063 16 17 18 19 16 H 0.000000 17 S 2.992293 0.000000 18 O 2.228146 1.442120 0.000000 19 O 3.695843 1.425262 2.588280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829664 0.6852975 0.5889714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5804408401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000382 0.000091 0.000337 Rot= 1.000000 -0.000050 0.000036 -0.000034 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) = -0.422737641776E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042941 -0.000073884 -0.000187587 2 6 -0.000022619 -0.000080402 -0.000084744 3 6 -0.000333215 0.000067045 0.000062878 4 6 -0.000119320 -0.000099795 -0.000188463 5 1 0.000004295 -0.000005102 -0.000028191 6 1 0.000000548 -0.000007793 -0.000022942 7 1 -0.000038690 0.000001842 -0.000009156 8 1 0.000001061 -0.000018474 -0.000038902 9 6 -0.000353168 0.000025416 0.000338220 10 6 -0.000533989 0.000120337 0.000422157 11 6 -0.001162298 -0.000416493 0.002058179 12 1 -0.000125091 -0.000038214 0.000224379 13 1 -0.000065527 -0.000028217 -0.000001392 14 6 -0.001747298 0.000803029 0.002080710 15 1 -0.000284779 0.000047246 0.000368508 16 1 -0.000129827 0.000087245 -0.000062741 17 16 0.002643090 0.000337955 -0.002441980 18 8 0.002051555 -0.000007477 -0.002297105 19 8 0.000258214 -0.000714264 -0.000191829 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643090 RMS 0.000818951 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 = 0.000002068 at pt 14 Maximum DWI gradient std dev = 0.039187296 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.53843 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765687 -1.141834 -0.435981 2 6 0 -1.615771 -1.556435 0.139556 3 6 0 -2.187055 1.199391 -0.125640 4 6 0 -3.059825 0.273184 -0.578253 5 1 0 -3.504879 -1.849178 -0.811990 6 1 0 -1.384694 -2.615466 0.249126 7 1 0 -2.384741 2.266842 -0.231819 8 1 0 -3.995550 0.549836 -1.059250 9 6 0 -0.633987 -0.607965 0.673863 10 6 0 -0.939143 0.824620 0.542457 11 6 0 0.553082 -1.053356 1.167724 12 1 0 0.815448 -2.102866 1.191575 13 1 0 1.199970 -0.460100 1.804144 14 6 0 -0.050931 1.782220 0.915083 15 1 0 -0.180225 2.827701 0.663946 16 1 0 0.817571 1.602388 1.536456 17 16 0 1.956493 -0.162528 -0.605003 18 8 0 1.447725 1.182123 -0.573482 19 8 0 3.211457 -0.660858 -0.152427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351090 0.000000 3 C 2.431555 2.826883 0.000000 4 C 1.452252 2.438862 1.350720 0.000000 5 H 1.090011 2.135385 3.391388 2.181085 0.000000 6 H 2.132628 1.089472 3.916295 3.440192 2.491656 7 H 3.435968 3.917484 1.090782 2.133173 4.304990 8 H 2.182378 3.396595 2.136399 1.087876 2.461131 9 C 2.461893 1.465939 2.513516 2.868608 3.462715 10 C 2.856667 2.507903 1.464271 2.461171 3.945469 11 C 3.686994 2.452374 3.775713 4.226256 4.584719 12 H 4.049327 2.704839 4.653491 4.878078 4.769052 13 H 4.605362 3.449811 4.236734 4.935522 5.559613 14 C 4.212525 3.767861 2.446593 3.682483 5.300905 15 H 4.863298 4.642889 2.702260 4.044838 5.924940 16 H 4.925546 4.225002 3.457275 4.612264 6.009333 17 S 4.825618 3.906201 4.387893 5.035276 5.719634 18 O 4.813785 4.170507 3.662306 4.598282 5.811537 19 O 6.003166 4.918276 5.710095 6.354742 6.852467 6 7 8 9 10 6 H 0.000000 7 H 5.006829 0.000000 8 H 4.306687 2.495488 0.000000 9 C 2.184954 3.485673 3.955287 0.000000 10 C 3.481200 2.183863 3.461588 1.470609 0.000000 11 C 2.653108 4.649004 5.312220 1.360663 2.478808 12 H 2.447773 5.600144 5.937065 2.145603 3.474208 13 H 3.707313 4.942824 6.017676 2.159351 2.796098 14 C 4.643497 2.645167 4.580041 2.472069 1.358222 15 H 5.590249 2.444759 4.766002 3.465516 2.145472 16 H 4.929248 3.717943 5.568814 2.781501 2.163100 17 S 4.232017 4.988729 6.011706 2.923097 3.267390 18 O 4.808426 3.997642 5.501363 3.015594 2.658998 19 O 5.010623 6.316262 7.364038 3.933572 4.462846 11 12 13 14 15 11 C 0.000000 12 H 1.082070 0.000000 13 H 1.084181 1.794932 0.000000 14 C 2.910181 3.990107 2.717201 0.000000 15 H 3.981725 5.057692 3.743611 1.082966 0.000000 16 H 2.694233 3.721270 2.114649 1.082932 1.805066 17 S 2.430164 2.880032 2.542610 3.181581 3.888093 18 O 2.971456 3.782374 2.900239 2.195886 2.624762 19 O 2.993963 3.102674 2.813282 4.213239 4.933560 16 17 18 19 16 H 0.000000 17 S 2.999653 0.000000 18 O 2.241775 1.438028 0.000000 19 O 3.702066 1.424112 2.585463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685425 0.6822965 0.5873726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1904888822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000414 0.000091 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470387209333E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030758 -0.000112531 -0.000254446 2 6 -0.000058564 -0.000075315 -0.000106682 3 6 -0.000471601 0.000048072 0.000110004 4 6 -0.000154308 -0.000113727 -0.000238633 5 1 0.000009139 -0.000008889 -0.000040704 6 1 0.000003057 -0.000006196 -0.000027142 7 1 -0.000051409 0.000000180 -0.000003779 8 1 0.000001295 -0.000022821 -0.000050491 9 6 -0.000397061 0.000034162 0.000456235 10 6 -0.000627508 0.000191187 0.000556055 11 6 -0.001455188 -0.000391142 0.002442119 12 1 -0.000151982 -0.000034714 0.000272732 13 1 -0.000072272 -0.000012430 0.000022577 14 6 -0.002115024 0.000856381 0.002419266 15 1 -0.000329231 0.000044372 0.000427285 16 1 -0.000128789 0.000088787 -0.000041948 17 16 0.003258233 0.000467047 -0.002988593 18 8 0.002432482 0.000010985 -0.002716675 19 8 0.000339489 -0.000963408 -0.000237180 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258233 RMS 0.000986087 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 = 0.000001380 at pt 14 Maximum DWI gradient std dev = 0.021770371 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 0.80768 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765578 -1.142874 -0.437555 2 6 0 -1.616550 -1.556873 0.138684 3 6 0 -2.190544 1.199484 -0.125056 4 6 0 -3.060713 0.272839 -0.579711 5 1 0 -3.504060 -1.850001 -0.815230 6 1 0 -1.384365 -2.615817 0.247228 7 1 0 -2.388698 2.266829 -0.231710 8 1 0 -3.995639 0.548198 -1.063119 9 6 0 -0.635610 -0.608203 0.677138 10 6 0 -0.942318 0.826723 0.546262 11 6 0 0.543106 -1.055459 1.182656 12 1 0 0.805068 -2.104821 1.210310 13 1 0 1.197523 -0.457723 1.806376 14 6 0 -0.065104 1.786667 0.929800 15 1 0 -0.203243 2.834038 0.692416 16 1 0 0.814187 1.606044 1.534939 17 16 0 1.963994 -0.161069 -0.611979 18 8 0 1.459204 1.181591 -0.585953 19 8 0 3.213142 -0.665580 -0.153535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350448 0.000000 3 C 2.432069 2.827813 0.000000 4 C 1.453120 2.439169 1.350028 0.000000 5 H 1.089965 2.135081 3.391315 2.181393 0.000000 6 H 2.132190 1.089520 3.917274 3.440684 2.491666 7 H 3.436639 3.918431 1.090810 2.132769 4.304976 8 H 2.182684 3.396427 2.136001 1.087930 2.460581 9 C 2.462758 1.467021 2.515764 2.870023 3.463702 10 C 2.858580 2.510425 1.465499 2.462153 3.947281 11 C 3.685120 2.450593 3.777264 4.225852 4.582837 12 H 4.048495 2.704231 4.655677 4.878700 4.768263 13 H 4.605521 3.450846 4.237424 4.935556 5.560229 14 C 4.212414 3.769895 2.444382 3.680213 5.300651 15 H 4.863973 4.645875 2.699888 4.042670 5.925252 16 H 4.925647 4.226352 3.456774 4.611294 6.009559 17 S 4.833551 3.915617 4.398680 5.043510 5.726553 18 O 4.824307 4.181452 3.678778 4.610370 5.820404 19 O 6.004462 4.919931 5.716564 6.357949 6.852846 6 7 8 9 10 6 H 0.000000 7 H 5.007824 0.000000 8 H 4.306594 2.495434 0.000000 9 C 2.185399 3.487855 3.956710 0.000000 10 C 3.483662 2.184299 3.462723 1.473163 0.000000 11 C 2.650450 4.651184 5.311820 1.358292 2.480744 12 H 2.445866 5.602758 5.937490 2.144689 3.476819 13 H 3.708701 4.943477 6.017875 2.158286 2.795820 14 C 4.646312 2.641733 4.577624 2.474817 1.355765 15 H 5.594119 2.439662 4.763322 3.469323 2.144041 16 H 4.931119 3.717010 5.568067 2.782198 2.161050 17 S 4.239756 4.998522 6.018622 2.935931 3.280839 18 O 4.816677 4.013674 5.512185 3.031008 2.678647 19 O 5.010101 6.323428 7.366622 3.937791 4.470406 11 12 13 14 15 11 C 0.000000 12 H 1.081919 0.000000 13 H 1.083780 1.795062 0.000000 14 C 2.917454 3.997445 2.720275 0.000000 15 H 3.990685 5.067271 3.746831 1.082784 0.000000 16 H 2.698368 3.725049 2.116544 1.082576 1.803601 17 S 2.457554 2.905515 2.554197 3.207491 3.920336 18 O 2.995265 3.801968 2.911884 2.233190 2.669933 19 O 3.011064 3.119344 2.819074 4.234858 4.963330 16 17 18 19 16 H 0.000000 17 S 3.008987 0.000000 18 O 2.257076 1.434652 0.000000 19 O 3.710283 1.423050 2.583665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542279 0.6791881 0.5857277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7948294136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523975139680E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016631 -0.000134860 -0.000314144 2 6 -0.000077820 -0.000057306 -0.000108147 3 6 -0.000571271 0.000025248 0.000166899 4 6 -0.000182618 -0.000132399 -0.000271135 5 1 0.000014977 -0.000012136 -0.000051931 6 1 0.000005840 -0.000003609 -0.000028527 7 1 -0.000061531 -0.000001774 0.000004213 8 1 0.000001249 -0.000025642 -0.000057812 9 6 -0.000441938 0.000057103 0.000535305 10 6 -0.000703592 0.000221092 0.000642339 11 6 -0.001584987 -0.000300653 0.002594476 12 1 -0.000165589 -0.000025752 0.000297715 13 1 -0.000079379 0.000001474 0.000045762 14 6 -0.002242302 0.000824231 0.002521686 15 1 -0.000341367 0.000033715 0.000445196 16 1 -0.000127660 0.000085482 -0.000015256 17 16 0.003611664 0.000539690 -0.003265352 18 8 0.002579203 0.000055379 -0.002874490 19 8 0.000383751 -0.001149282 -0.000266798 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611664 RMS 0.001062857 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 = 0.000000927 at pt 33 Maximum DWI gradient std dev = 0.015075919 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.07694 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765433 -1.143915 -0.439419 2 6 0 -1.617307 -1.557175 0.137915 3 6 0 -2.194321 1.199482 -0.124114 4 6 0 -3.061742 0.272311 -0.581278 5 1 0 -3.502865 -1.850994 -0.819101 6 1 0 -1.383871 -2.615999 0.245349 7 1 0 -2.393153 2.266695 -0.231046 8 1 0 -3.995751 0.546445 -1.067256 9 6 0 -0.637641 -0.608176 0.680596 10 6 0 -0.945966 0.828651 0.550277 11 6 0 0.533262 -1.056890 1.197566 12 1 0 0.794390 -2.106185 1.229745 13 1 0 1.194145 -0.455089 1.809781 14 6 0 -0.078792 1.790715 0.944206 15 1 0 -0.225894 2.839725 0.720574 16 1 0 0.809793 1.609698 1.534926 17 16 0 1.971823 -0.159612 -0.619113 18 8 0 1.470544 1.181430 -0.598308 19 8 0 3.214901 -0.670832 -0.154707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349923 0.000000 3 C 2.432508 2.828562 0.000000 4 C 1.453829 2.439396 1.349468 0.000000 5 H 1.089920 2.134839 3.391269 2.181645 0.000000 6 H 2.131819 1.089560 3.918064 3.441060 2.491670 7 H 3.437190 3.919191 1.090831 2.132426 4.304955 8 H 2.182928 3.396270 2.135679 1.087978 2.460128 9 C 2.463524 1.467940 2.517625 2.871210 3.464563 10 C 2.860241 2.512551 1.466529 2.463014 3.948852 11 C 3.683569 2.449100 3.778592 4.225531 4.581252 12 H 4.047767 2.703662 4.657549 4.879222 4.767525 13 H 4.605610 3.451665 4.237836 4.935468 5.560708 14 C 4.212423 3.771671 2.442606 3.678402 5.300526 15 H 4.864589 4.648468 2.697887 4.040849 5.925536 16 H 4.925715 4.227475 3.456211 4.610391 6.009730 17 S 4.841771 3.925319 4.410093 5.052204 5.733497 18 O 4.834871 4.192470 3.695460 4.622597 5.829164 19 O 6.005770 4.921531 5.723521 6.361425 6.852926 6 7 8 9 10 6 H 0.000000 7 H 5.008623 0.000000 8 H 4.306494 2.495361 0.000000 9 C 2.185784 3.489670 3.957908 0.000000 10 C 3.485736 2.184671 3.463703 1.475303 0.000000 11 C 2.648195 4.653069 5.311502 1.356325 2.482411 12 H 2.444129 5.605036 5.937854 2.143901 3.479049 13 H 3.709872 4.943864 6.017925 2.157298 2.795427 14 C 4.648737 2.638947 4.575669 2.477192 1.353786 15 H 5.597470 2.435355 4.761017 3.472629 2.142877 16 H 4.932716 3.716069 5.567325 2.782788 2.159226 17 S 4.247566 5.009050 6.025885 2.949535 3.295092 18 O 4.824926 4.029992 5.522997 3.046757 2.698744 19 O 5.009234 6.331285 7.369397 3.942555 4.478646 11 12 13 14 15 11 C 0.000000 12 H 1.081778 0.000000 13 H 1.083392 1.795095 0.000000 14 C 2.923637 4.003725 2.722723 0.000000 15 H 3.998431 5.075654 3.749490 1.082623 0.000000 16 H 2.702031 3.728426 2.118163 1.082267 1.802439 17 S 2.484932 2.931513 2.567414 3.233073 3.952309 18 O 3.018897 3.821960 2.924634 2.269586 2.714276 19 O 3.028015 3.136211 2.826520 4.256200 4.992915 16 17 18 19 16 H 0.000000 17 S 3.020042 0.000000 18 O 2.273915 1.431820 0.000000 19 O 3.720245 1.422062 2.582719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401068 0.6759860 0.5840442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3964970733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579523737832E-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=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000826 -0.000146761 -0.000365353 2 6 -0.000085988 -0.000035687 -0.000097164 3 6 -0.000641468 0.000003914 0.000223442 4 6 -0.000203853 -0.000150664 -0.000288897 5 1 0.000021173 -0.000014654 -0.000061656 6 1 0.000008411 -0.000000860 -0.000027825 7 1 -0.000069625 -0.000003598 0.000013355 8 1 0.000000827 -0.000027440 -0.000061459 9 6 -0.000483316 0.000084708 0.000587847 10 6 -0.000762664 0.000226618 0.000694449 11 6 -0.001606258 -0.000183056 0.002592927 12 1 -0.000168410 -0.000014258 0.000304130 13 1 -0.000085399 0.000013421 0.000064431 14 6 -0.002223030 0.000747835 0.002478133 15 1 -0.000331775 0.000022028 0.000434332 16 1 -0.000126711 0.000078810 0.000011096 17 16 0.003773652 0.000574544 -0.003351209 18 8 0.002586033 0.000102899 -0.002864202 19 8 0.000397576 -0.001277798 -0.000286378 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773652 RMS 0.001080188 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 = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011754543 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.34620 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765216 -1.144971 -0.441593 2 6 0 -1.618044 -1.557358 0.137254 3 6 0 -2.198417 1.199396 -0.122813 4 6 0 -3.062908 0.271614 -0.582942 5 1 0 -3.501252 -1.852157 -0.823653 6 1 0 -1.383217 -2.616025 0.243530 7 1 0 -2.398162 2.266452 -0.229759 8 1 0 -3.995913 0.544559 -1.071603 9 6 0 -0.640067 -0.607905 0.684283 10 6 0 -0.950083 0.830447 0.554525 11 6 0 0.523554 -1.057639 1.212375 12 1 0 0.783619 -2.106896 1.249558 13 1 0 1.189947 -0.452088 1.814185 14 6 0 -0.092048 1.794373 0.958276 15 1 0 -0.247882 2.844733 0.748001 16 1 0 0.804483 1.613232 1.536331 17 16 0 1.979956 -0.158138 -0.626371 18 8 0 1.481813 1.181565 -0.610518 19 8 0 3.216698 -0.676603 -0.155957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349493 0.000000 3 C 2.432887 2.829162 0.000000 4 C 1.454412 2.439560 1.349015 0.000000 5 H 1.089877 2.134648 3.391243 2.181856 0.000000 6 H 2.131505 1.089594 3.918698 3.441349 2.491675 7 H 3.437646 3.919796 1.090845 2.132135 4.304934 8 H 2.183126 3.396123 2.135416 1.088019 2.459759 9 C 2.464203 1.468721 2.519166 2.872207 3.465316 10 C 2.861684 2.514339 1.467395 2.463769 3.950216 11 C 3.682288 2.447866 3.779691 4.225256 4.579927 12 H 4.047163 2.703183 4.659132 4.879667 4.766888 13 H 4.605642 3.452323 4.237968 4.935255 5.561091 14 C 4.212506 3.773174 2.441218 3.676977 5.300484 15 H 4.865166 4.650673 2.696301 4.039396 5.925816 16 H 4.925710 4.228320 3.455637 4.609552 6.009808 17 S 4.850220 3.935295 4.422134 5.061329 5.740406 18 O 4.845469 4.203568 3.712448 4.635004 5.837794 19 O 6.007017 4.923051 5.730964 6.365131 6.852635 6 7 8 9 10 6 H 0.000000 7 H 5.009261 0.000000 8 H 4.306396 2.495281 0.000000 9 C 2.186111 3.491174 3.958915 0.000000 10 C 3.487477 2.184981 3.464550 1.477093 0.000000 11 C 2.646319 4.654648 5.311231 1.354679 2.483796 12 H 2.442639 5.606985 5.938176 2.143221 3.480917 13 H 3.710896 4.943955 6.017825 2.156365 2.794882 14 C 4.650762 2.636750 4.574124 2.479180 1.352180 15 H 5.600299 2.431898 4.759149 3.475425 2.141930 16 H 4.933961 3.715199 5.566613 2.783192 2.157590 17 S 4.255452 5.020344 6.033492 2.963887 3.310128 18 O 4.833165 4.046747 5.533883 3.062856 2.719325 19 O 5.008010 6.339848 7.372340 3.947830 4.487544 11 12 13 14 15 11 C 0.000000 12 H 1.081646 0.000000 13 H 1.083026 1.795076 0.000000 14 C 2.928737 4.008932 2.724459 0.000000 15 H 4.004904 5.082734 3.751417 1.082477 0.000000 16 H 2.705072 3.731223 2.119276 1.082001 1.801535 17 S 2.512209 2.957700 2.582021 3.258313 3.983641 18 O 3.042241 3.842049 2.938229 2.305144 2.757453 19 O 3.044757 3.152949 2.835417 4.277270 5.021978 16 17 18 19 16 H 0.000000 17 S 3.032617 0.000000 18 O 2.292176 1.429406 0.000000 19 O 3.731751 1.421136 2.582488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262322 0.6727022 0.5823265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9975509087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634512533236E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021490 -0.000152366 -0.000406803 2 6 -0.000087634 -0.000015533 -0.000079538 3 6 -0.000689267 -0.000013956 0.000273508 4 6 -0.000217913 -0.000165216 -0.000294576 5 1 0.000027272 -0.000016361 -0.000069686 6 1 0.000010525 0.000001621 -0.000025689 7 1 -0.000075964 -0.000005145 0.000022513 8 1 0.000000094 -0.000028505 -0.000062169 9 6 -0.000516572 0.000110290 0.000621999 10 6 -0.000803903 0.000220061 0.000722222 11 6 -0.001559672 -0.000062755 0.002492103 12 1 -0.000163080 -0.000002421 0.000296538 13 1 -0.000089131 0.000023594 0.000077711 14 6 -0.002122163 0.000654343 0.002347862 15 1 -0.000308962 0.000012145 0.000404808 16 1 -0.000124488 0.000070087 0.000034116 17 16 0.003795992 0.000583873 -0.003306075 18 8 0.002515032 0.000142007 -0.002749772 19 8 0.000388345 -0.001355764 -0.000299073 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795992 RMS 0.001059477 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= -0.0000085645 Current lowest Hessian eigenvalue = 0.0000446065 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.009891302 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.61547 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764892 -1.146054 -0.444089 2 6 0 -1.618765 -1.557437 0.136710 3 6 0 -2.202859 1.199234 -0.121154 4 6 0 -3.064207 0.270761 -0.584690 5 1 0 -3.499183 -1.853484 -0.828927 6 1 0 -1.382411 -2.615910 0.241810 7 1 0 -2.403773 2.266110 -0.227801 8 1 0 -3.996149 0.542526 -1.076109 9 6 0 -0.642878 -0.607411 0.688236 10 6 0 -0.954667 0.832144 0.559027 11 6 0 0.513995 -1.057718 1.227008 12 1 0 0.772940 -2.106926 1.269442 13 1 0 1.185034 -0.448660 1.819430 14 6 0 -0.104921 1.797672 0.971984 15 1 0 -0.269004 2.849092 0.774361 16 1 0 0.798342 1.616579 1.539044 17 16 0 1.988361 -0.156642 -0.633722 18 8 0 1.493080 1.181943 -0.622556 19 8 0 3.218500 -0.682872 -0.157297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349137 0.000000 3 C 2.433217 2.829646 0.000000 4 C 1.454895 2.439678 1.348647 0.000000 5 H 1.089835 2.134495 3.391236 2.182034 0.000000 6 H 2.131241 1.089621 3.919210 3.441571 2.491685 7 H 3.438029 3.920282 1.090854 2.131891 4.304919 8 H 2.183287 3.395987 2.135203 1.088055 2.459458 9 C 2.464801 1.469383 2.520441 2.873041 3.465972 10 C 2.862939 2.515844 1.468123 2.464427 3.951401 11 C 3.681232 2.446861 3.780565 4.225001 4.578832 12 H 4.046693 2.702827 4.660455 4.880051 4.766385 13 H 4.605626 3.452857 4.237835 4.934917 5.561404 14 C 4.212627 3.774409 2.440169 3.675876 5.300493 15 H 4.865724 4.652521 2.695139 4.038313 5.926112 16 H 4.925606 4.228868 3.455090 4.608770 6.009771 17 S 4.858839 3.945523 4.434801 5.070851 5.747218 18 O 4.856104 4.214768 3.729836 4.647640 5.846289 19 O 6.008142 4.924473 5.738882 6.369026 6.851910 6 7 8 9 10 6 H 0.000000 7 H 5.009774 0.000000 8 H 4.306304 2.495201 0.000000 9 C 2.186384 3.492420 3.959760 0.000000 10 C 3.488935 2.185238 3.465279 1.478589 0.000000 11 C 2.644793 4.655928 5.310981 1.353294 2.484903 12 H 2.441441 5.608626 5.938469 2.142635 3.482448 13 H 3.711823 4.943750 6.017578 2.155472 2.794171 14 C 4.652402 2.635078 4.572934 2.480793 1.350869 15 H 5.602636 2.429287 4.757741 3.477731 2.141164 16 H 4.934822 3.714454 5.565946 2.783365 2.156111 17 S 4.263410 5.032429 6.041432 2.978957 3.325923 18 O 4.841412 4.064076 5.544926 3.079331 2.740431 19 O 5.006426 6.349127 7.375430 3.953588 4.497078 11 12 13 14 15 11 C 0.000000 12 H 1.081522 0.000000 13 H 1.082686 1.795035 0.000000 14 C 2.932805 4.013104 2.725464 0.000000 15 H 4.010129 5.088503 3.752541 1.082341 0.000000 16 H 2.707413 3.733339 2.119754 1.081775 1.800848 17 S 2.539294 2.983772 2.597801 3.283210 4.014079 18 O 3.065220 3.861983 2.952466 2.339934 2.799233 19 O 3.061235 3.169271 2.845574 4.298081 5.050291 16 17 18 19 16 H 0.000000 17 S 3.046534 0.000000 18 O 2.311727 1.427318 0.000000 19 O 3.744624 1.420260 2.582842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126361 0.6693488 0.5805766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5994344093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687413267894E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043755 -0.000153928 -0.000437765 2 6 -0.000085562 0.000001112 -0.000059033 3 6 -0.000719238 -0.000028026 0.000314449 4 6 -0.000225440 -0.000175154 -0.000290853 5 1 0.000032930 -0.000017261 -0.000075861 6 1 0.000012105 0.000003666 -0.000022690 7 1 -0.000080689 -0.000006428 0.000030887 8 1 -0.000000795 -0.000029014 -0.000060726 9 6 -0.000540027 0.000130981 0.000641717 10 6 -0.000828268 0.000207954 0.000732129 11 6 -0.001472538 0.000045652 0.002331679 12 1 -0.000152251 0.000008234 0.000279302 13 1 -0.000090411 0.000031828 0.000085978 14 6 -0.001980449 0.000560978 0.002170574 15 1 -0.000279708 0.000005353 0.000365074 16 1 -0.000120792 0.000060789 0.000052374 17 16 0.003719167 0.000573391 -0.003175647 18 8 0.002404687 0.000170922 -0.002575130 19 8 0.000363522 -0.001391049 -0.000306457 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719167 RMS 0.001015429 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008548345 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.88475 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764435 -1.147170 -0.446911 2 6 0 -1.619471 -1.557428 0.136289 3 6 0 -2.207664 1.199007 -0.119138 4 6 0 -3.065634 0.269760 -0.586505 5 1 0 -3.496631 -1.854964 -0.834943 6 1 0 -1.381464 -2.615670 0.240220 7 1 0 -2.410019 2.265677 -0.225145 8 1 0 -3.996475 0.540335 -1.080728 9 6 0 -0.646059 -0.606715 0.692477 10 6 0 -0.959708 0.833769 0.563792 11 6 0 0.504600 -1.057163 1.241394 12 1 0 0.762510 -2.106278 1.289118 13 1 0 1.179503 -0.444787 1.825378 14 6 0 -0.117463 1.800661 0.985304 15 1 0 -0.289159 2.852872 0.799415 16 1 0 0.791458 1.619721 1.542933 17 16 0 1.997004 -0.155128 -0.641136 18 8 0 1.504416 1.182526 -0.634394 19 8 0 3.220279 -0.689608 -0.158736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348843 0.000000 3 C 2.433510 2.830043 0.000000 4 C 1.455300 2.439761 1.348348 0.000000 5 H 1.089795 2.134374 3.391247 2.182186 0.000000 6 H 2.131021 1.089645 3.919630 3.441745 2.491703 7 H 3.438359 3.920680 1.090858 2.131688 4.304912 8 H 2.183419 3.395864 2.135029 1.088087 2.459210 9 C 2.465323 1.469943 2.521499 2.873734 3.466541 10 C 2.864031 2.517114 1.468736 2.464997 3.952433 11 C 3.680362 2.446058 3.781233 4.224749 4.577938 12 H 4.046360 2.702607 4.661548 4.880390 4.766034 13 H 4.605571 3.453295 4.237464 4.934465 5.561667 14 C 4.212767 3.775396 2.439410 3.675045 5.300536 15 H 4.866278 4.654053 2.694378 4.037580 5.926444 16 H 4.925397 4.229125 3.454593 4.608042 6.009613 17 S 4.867564 3.955973 4.448078 5.080730 5.753871 18 O 4.866797 4.226105 3.747705 4.660556 5.854659 19 O 6.009094 4.925781 5.747259 6.373074 6.850707 6 7 8 9 10 6 H 0.000000 7 H 5.010193 0.000000 8 H 4.306223 2.495129 0.000000 9 C 2.186609 3.493454 3.960464 0.000000 10 C 3.490158 2.185448 3.465906 1.479841 0.000000 11 C 2.643582 4.656931 5.310737 1.352120 2.485753 12 H 2.440551 5.609985 5.938744 2.142134 3.483678 13 H 3.712682 4.943271 6.017198 2.154614 2.793301 14 C 4.653690 2.633864 4.572051 2.482060 1.349789 15 H 5.604532 2.427462 4.756781 3.479591 2.140546 16 H 4.935300 3.713868 5.565337 2.783297 2.154767 17 S 4.271428 5.045315 6.049687 2.994702 3.342442 18 O 4.849695 4.082095 5.556206 3.096209 2.762098 19 O 5.004489 6.359117 7.378643 3.959798 4.507218 11 12 13 14 15 11 C 0.000000 12 H 1.081405 0.000000 13 H 1.082376 1.794996 0.000000 14 C 2.935933 4.016321 2.725781 0.000000 15 H 4.014197 5.093033 3.752882 1.082212 0.000000 16 H 2.709045 3.734746 2.119563 1.081585 1.800337 17 S 2.566098 3.009459 2.614556 3.307778 4.043488 18 O 3.087785 3.881566 2.967186 2.374027 2.839503 19 O 3.077396 3.184943 2.856818 4.318656 5.077733 16 17 18 19 16 H 0.000000 17 S 3.061632 0.000000 18 O 2.332424 1.425485 0.000000 19 O 3.758703 1.419429 2.583664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993351 0.6659378 0.5787954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2031087989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737370347389E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065655 -0.000152679 -0.000457804 2 6 -0.000081448 0.000013928 -0.000038349 3 6 -0.000734699 -0.000038818 0.000345493 4 6 -0.000227442 -0.000180671 -0.000280191 5 1 0.000037887 -0.000017428 -0.000080049 6 1 0.000013177 0.000005255 -0.000019302 7 1 -0.000083901 -0.000007530 0.000037987 8 1 -0.000001699 -0.000029078 -0.000057846 9 6 -0.000553104 0.000146057 0.000648886 10 6 -0.000837360 0.000193810 0.000728490 11 6 -0.001363498 0.000134746 0.002140008 12 1 -0.000138261 0.000016859 0.000256237 13 1 -0.000089534 0.000037953 0.000090060 14 6 -0.001823443 0.000477562 0.001972847 15 1 -0.000248843 0.000001651 0.000321530 16 1 -0.000115876 0.000052121 0.000065450 17 16 0.003574624 0.000547038 -0.002993919 18 8 0.002278405 0.000190944 -0.002370157 19 8 0.000329361 -0.001391718 -0.000309372 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574624 RMS 0.000958120 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007520965 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.15402 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763827 -1.148324 -0.450049 2 6 0 -1.620161 -1.557344 0.135993 3 6 0 -2.212837 1.198719 -0.116773 4 6 0 -3.067181 0.268622 -0.588371 5 1 0 -3.493586 -1.856588 -0.841691 6 1 0 -1.380384 -2.615318 0.238783 7 1 0 -2.416919 2.265158 -0.221786 8 1 0 -3.996904 0.537981 -1.085418 9 6 0 -0.649589 -0.605834 0.697011 10 6 0 -0.965191 0.835345 0.568822 11 6 0 0.495390 -1.056025 1.255469 12 1 0 0.752451 -2.104988 1.308348 13 1 0 1.173448 -0.440486 1.831906 14 6 0 -0.129726 1.803404 0.998215 15 1 0 -0.308339 2.856172 0.823018 16 1 0 0.783912 1.622687 1.547846 17 16 0 2.005845 -0.153610 -0.648585 18 8 0 1.515888 1.183290 -0.646005 19 8 0 3.222012 -0.696773 -0.160275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.433777 2.830378 0.000000 4 C 1.455642 2.439820 1.348105 0.000000 5 H 1.089757 2.134276 3.391272 2.182318 0.000000 6 H 2.130839 1.089664 3.919984 3.441886 2.491730 7 H 3.438648 3.921014 1.090857 2.131520 4.304914 8 H 2.183529 3.395753 2.134887 1.088115 2.459003 9 C 2.465774 1.470415 2.522380 2.874305 3.467032 10 C 2.864983 2.518191 1.469252 2.465488 3.953332 11 C 3.679647 2.445424 3.781720 4.224493 4.577216 12 H 4.046155 2.702520 4.662443 4.880692 4.765836 13 H 4.605484 3.453656 4.236894 4.933914 5.561895 14 C 4.212915 3.776168 2.438892 3.674432 5.300599 15 H 4.866837 4.655320 2.693970 4.037157 5.926817 16 H 4.925092 4.229124 3.454158 4.607367 6.009345 17 S 4.876335 3.966604 4.461939 5.090923 5.760310 18 O 4.877580 4.237617 3.766128 4.673806 5.862933 19 O 6.009836 4.926966 5.756073 6.377241 6.848997 6 7 8 9 10 6 H 0.000000 7 H 5.010546 0.000000 8 H 4.306156 2.495065 0.000000 9 C 2.186792 3.494315 3.961045 0.000000 10 C 3.491186 2.185621 3.466442 1.480889 0.000000 11 C 2.642645 4.657690 5.310490 1.351120 2.486375 12 H 2.439957 5.611095 5.939004 2.141708 3.484644 13 H 3.713488 4.942559 6.016703 2.153785 2.792293 14 C 4.654673 2.633035 4.571421 2.483024 1.348896 15 H 5.606051 2.426319 4.756222 3.481065 2.140050 16 H 4.935434 3.713446 5.564788 2.783011 2.153545 17 S 4.279483 5.058996 6.058227 3.011057 3.359638 18 O 4.858052 4.100899 5.567799 3.113511 2.784354 19 O 5.002210 6.369801 7.381955 3.966422 4.517924 11 12 13 14 15 11 C 0.000000 12 H 1.081295 0.000000 13 H 1.082096 1.794970 0.000000 14 C 2.938244 4.018699 2.725498 0.000000 15 H 4.017248 5.096462 3.752533 1.082090 0.000000 16 H 2.710023 3.735493 2.118752 1.081428 1.799965 17 S 2.592537 3.034544 2.632113 3.332044 4.071837 18 O 3.109912 3.900654 2.982273 2.407498 2.878257 19 O 3.093196 3.199790 2.868987 4.339025 5.104279 16 17 18 19 16 H 0.000000 17 S 3.077769 0.000000 18 O 2.354111 1.423857 0.000000 19 O 3.773845 1.418638 2.584847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863354 0.6624815 0.5769830 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8091807485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783976602639E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085396 -0.000149400 -0.000466969 2 6 -0.000076130 0.000023426 -0.000019447 3 6 -0.000738271 -0.000047102 0.000366818 4 6 -0.000225145 -0.000182382 -0.000264627 5 1 0.000041943 -0.000016981 -0.000082169 6 1 0.000013823 0.000006441 -0.000015895 7 1 -0.000085713 -0.000008539 0.000043562 8 1 -0.000002520 -0.000028789 -0.000054094 9 6 -0.000555918 0.000155896 0.000644563 10 6 -0.000833131 0.000179494 0.000714275 11 6 -0.001245321 0.000202182 0.001936930 12 1 -0.000122969 0.000023171 0.000230416 13 1 -0.000086906 0.000041986 0.000090929 14 6 -0.001666723 0.000408495 0.001772296 15 1 -0.000219428 0.000000383 0.000278583 16 1 -0.000110179 0.000044815 0.000073655 17 16 0.003386828 0.000508454 -0.002785549 18 8 0.002149750 0.000204038 -0.002154887 19 8 0.000290615 -0.001365589 -0.000308391 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386828 RMS 0.000894410 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006716919 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.42330 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763059 -1.149517 -0.453480 2 6 0 -1.620832 -1.557195 0.135821 3 6 0 -2.218379 1.198373 -0.114070 4 6 0 -3.068843 0.267354 -0.590270 5 1 0 -3.490055 -1.858343 -0.849125 6 1 0 -1.379179 -2.614865 0.237511 7 1 0 -2.424475 2.264552 -0.217738 8 1 0 -3.997443 0.535460 -1.090143 9 6 0 -0.653438 -0.604785 0.701821 10 6 0 -0.971091 0.836890 0.574108 11 6 0 0.486382 -1.054367 1.269180 12 1 0 0.742845 -2.103112 1.326944 13 1 0 1.166956 -0.435803 1.838907 14 6 0 -0.141767 1.805968 1.010705 15 1 0 -0.326614 2.859098 0.845118 16 1 0 0.775782 1.625537 1.553621 17 16 0 2.014841 -0.152107 -0.656045 18 8 0 1.527564 1.184221 -0.657362 19 8 0 3.223681 -0.704326 -0.161916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.434022 2.830665 0.000000 4 C 1.455932 2.439861 1.347906 0.000000 5 H 1.089722 2.134198 3.391310 2.182433 0.000000 6 H 2.130689 1.089680 3.920287 3.442002 2.491767 7 H 3.438907 3.921301 1.090853 2.131382 4.304925 8 H 2.183619 3.395655 2.134769 1.088141 2.458826 9 C 2.466162 1.470814 2.523113 2.874771 3.467454 10 C 2.865815 2.519108 1.469689 2.465910 3.954119 11 C 3.679059 2.444932 3.782056 4.224231 4.576641 12 H 4.046062 2.702549 4.663172 4.880962 4.765777 13 H 4.605371 3.453953 4.236171 4.933287 5.562094 14 C 4.213063 3.776761 2.438567 3.673994 5.300677 15 H 4.867403 4.656367 2.693849 4.036991 5.927231 16 H 4.924711 4.228913 3.453790 4.606742 6.008991 17 S 4.885099 3.977367 4.476348 5.101385 5.766490 18 O 4.888491 4.249341 3.785163 4.687441 5.871155 19 O 6.010346 4.928017 5.765291 6.381498 6.846770 6 7 8 9 10 6 H 0.000000 7 H 5.010849 0.000000 8 H 4.306103 2.495010 0.000000 9 C 2.186940 3.495033 3.961523 0.000000 10 C 3.492055 2.185764 3.466900 1.481770 0.000000 11 C 2.641934 4.658244 5.310239 1.350263 2.486806 12 H 2.439619 5.611991 5.939251 2.141347 3.485391 13 H 3.714241 4.941668 6.016120 2.152987 2.791184 14 C 4.655404 2.632514 4.570994 2.483737 1.348150 15 H 5.607259 2.425731 4.755997 3.482217 2.139655 16 H 4.935283 3.713179 5.564300 2.782548 2.152435 17 S 4.287539 5.073449 6.067021 3.027942 3.377452 18 O 4.866519 4.120558 5.579775 3.131244 2.807211 19 O 4.999603 6.381146 7.385344 3.973413 4.529149 11 12 13 14 15 11 C 0.000000 12 H 1.081192 0.000000 13 H 1.081846 1.794964 0.000000 14 C 2.939880 4.020379 2.724740 0.000000 15 H 4.019452 5.098963 3.751631 1.081975 0.000000 16 H 2.710451 3.735678 2.117434 1.081299 1.799701 17 S 2.618540 3.058862 2.650316 3.356050 4.099178 18 O 3.131597 3.919160 2.997645 2.440427 2.915585 19 O 3.108597 3.213698 2.881930 4.359227 5.129981 16 17 18 19 16 H 0.000000 17 S 3.094820 0.000000 18 O 2.376633 1.422397 0.000000 19 O 3.789927 1.417887 2.586289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736362 0.6589919 0.5751393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4180013086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827115899182E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101668 -0.000144633 -0.000465753 2 6 -0.000069933 0.000030364 -0.000003698 3 6 -0.000732167 -0.000053562 0.000379003 4 6 -0.000219840 -0.000181062 -0.000245721 5 1 0.000044977 -0.000016064 -0.000082263 6 1 0.000014168 0.000007306 -0.000012760 7 1 -0.000086254 -0.000009514 0.000047532 8 1 -0.000003223 -0.000028223 -0.000049870 9 6 -0.000549167 0.000161361 0.000629806 10 6 -0.000817764 0.000165972 0.000691685 11 6 -0.001126526 0.000249008 0.001735813 12 1 -0.000107731 0.000027288 0.000204129 13 1 -0.000083052 0.000044119 0.000089481 14 6 -0.001519154 0.000354383 0.001580216 15 1 -0.000193090 0.000000697 0.000238926 16 1 -0.000104136 0.000039145 0.000077748 17 16 0.003174662 0.000461393 -0.002567874 18 8 0.002025910 0.000211960 -0.001942394 19 8 0.000250653 -0.001319939 -0.000304006 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174662 RMS 0.000828895 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006100846 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.69258 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762133 -1.150749 -0.457168 2 6 0 -1.621479 -1.556989 0.135762 3 6 0 -2.224279 1.197971 -0.111049 4 6 0 -3.070617 0.265964 -0.592181 5 1 0 -3.486064 -1.860217 -0.857167 6 1 0 -1.377850 -2.614321 0.236399 7 1 0 -2.432672 2.263858 -0.213040 8 1 0 -3.998097 0.532773 -1.094868 9 6 0 -0.657566 -0.603583 0.706876 10 6 0 -0.977375 0.838419 0.579628 11 6 0 0.477591 -1.052257 1.282488 12 1 0 0.733743 -2.100720 1.344772 13 1 0 1.160108 -0.430798 1.846291 14 6 0 -0.153644 1.808424 1.022775 15 1 0 -0.344104 2.861754 0.865744 16 1 0 0.767136 1.628352 1.560104 17 16 0 2.023952 -0.150639 -0.663494 18 8 0 1.539501 1.185307 -0.668447 19 8 0 3.225271 -0.712221 -0.163654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348217 0.000000 3 C 2.434250 2.830916 0.000000 4 C 1.456182 2.439889 1.347744 0.000000 5 H 1.089688 2.134135 3.391357 2.182535 0.000000 6 H 2.130567 1.089694 3.920552 3.442098 2.491811 7 H 3.439140 3.921552 1.090846 2.131268 4.304942 8 H 2.183693 3.395567 2.134671 1.088165 2.458674 9 C 2.466494 1.471150 2.523725 2.875148 3.467818 10 C 2.866548 2.519894 1.470061 2.466273 3.954811 11 C 3.678575 2.444551 3.782270 4.223963 4.576186 12 H 4.046057 2.702669 4.663762 4.881202 4.765831 13 H 4.605239 3.454192 4.235345 4.932611 5.562269 14 C 4.213211 3.777213 2.438388 3.673689 5.300766 15 H 4.867971 4.657236 2.693948 4.037021 5.927675 16 H 4.924279 4.228549 3.453482 4.606167 6.008578 17 S 4.893812 3.988207 4.491259 5.112071 5.772386 18 O 4.899577 4.261306 3.804851 4.701510 5.879382 19 O 6.010613 4.928922 5.774876 6.385819 6.844039 6 7 8 9 10 6 H 0.000000 7 H 5.011115 0.000000 8 H 4.306062 2.494962 0.000000 9 C 2.187059 3.495636 3.961911 0.000000 10 C 3.492793 2.185884 3.467293 1.482512 0.000000 11 C 2.641403 4.658632 5.309984 1.349525 2.487085 12 H 2.439488 5.612710 5.939482 2.141044 3.485960 13 H 3.714937 4.940656 6.015478 2.152222 2.790015 14 C 4.655936 2.632228 4.570724 2.484252 1.347524 15 H 5.608217 2.425566 4.756029 3.483110 2.139340 16 H 4.934920 3.713042 5.563867 2.781961 2.151429 17 S 4.295555 5.088634 6.076036 3.045260 3.395814 18 O 4.875127 4.141114 5.592194 3.149404 2.830669 19 O 4.996675 6.393106 7.388791 3.980710 4.540836 11 12 13 14 15 11 C 0.000000 12 H 1.081097 0.000000 13 H 1.081626 1.794979 0.000000 14 C 2.940987 4.021511 2.723645 0.000000 15 H 4.020987 5.100723 3.750337 1.081867 0.000000 16 H 2.710455 3.735433 2.115757 1.081196 1.799520 17 S 2.644048 3.082303 2.669033 3.379845 4.125623 18 O 3.152854 3.937039 3.013245 2.472902 2.951641 19 O 3.123572 3.226607 2.895510 4.379308 5.154939 16 17 18 19 16 H 0.000000 17 S 3.112681 0.000000 18 O 2.399849 1.421080 0.000000 19 O 3.806843 1.417174 2.587904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612332 0.6554801 0.5732640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0297507386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866853190792E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113716 -0.000138801 -0.000455166 2 6 -0.000062911 0.000035441 0.000008085 3 6 -0.000718287 -0.000058660 0.000382818 4 6 -0.000212765 -0.000177494 -0.000224606 5 1 0.000046939 -0.000014836 -0.000080502 6 1 0.000014340 0.000007931 -0.000010103 7 1 -0.000085665 -0.000010475 0.000049927 8 1 -0.000003828 -0.000027457 -0.000045429 9 6 -0.000534097 0.000163417 0.000606014 10 6 -0.000793575 0.000153678 0.000662550 11 6 -0.001012570 0.000278242 0.001545119 12 1 -0.000093416 0.000029579 0.000178930 13 1 -0.000078447 0.000044689 0.000086484 14 6 -0.001385055 0.000313504 0.001403320 15 1 -0.000170429 0.000001823 0.000203913 16 1 -0.000098100 0.000035026 0.000078707 17 16 0.002952410 0.000409600 -0.002352530 18 8 0.001910074 0.000216022 -0.001740801 19 8 0.000211666 -0.001261230 -0.000296729 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952410 RMS 0.000764570 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005658944 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.96186 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761059 -1.152019 -0.461064 2 6 0 -1.622089 -1.556729 0.135799 3 6 0 -2.230518 1.197511 -0.107740 4 6 0 -3.072500 0.264458 -0.594080 5 1 0 -3.481656 -1.862197 -0.865707 6 1 0 -1.376392 -2.613690 0.235427 7 1 0 -2.441479 2.263072 -0.207754 8 1 0 -3.998877 0.529921 -1.099555 9 6 0 -0.661926 -0.602240 0.712130 10 6 0 -0.984007 0.839945 0.585351 11 6 0 0.469027 -1.049762 1.295366 12 1 0 0.725164 -2.097886 1.361752 13 1 0 1.152973 -0.425535 1.853985 14 6 0 -0.165417 1.810835 1.034439 15 1 0 -0.360960 2.864232 0.884982 16 1 0 0.758027 1.631211 1.567159 17 16 0 2.033138 -0.149225 -0.670915 18 8 0 1.551751 1.186541 -0.679244 19 8 0 3.226769 -0.720414 -0.165482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.434462 2.831137 0.000000 4 C 1.456398 2.439905 1.347609 0.000000 5 H 1.089655 2.134084 3.391412 2.182624 0.000000 6 H 2.130466 1.089706 3.920785 3.442180 2.491861 7 H 3.439352 3.921773 1.090838 2.131172 4.304964 8 H 2.183755 3.395487 2.134589 1.088187 2.458543 9 C 2.466779 1.471435 2.524237 2.875451 3.468132 10 C 2.867197 2.520573 1.470381 2.466587 3.955425 11 C 3.678173 2.444254 3.782392 4.223695 4.575826 12 H 4.046118 2.702852 4.664237 4.881414 4.765968 13 H 4.605092 3.454379 4.234460 4.931910 5.562419 14 C 4.213358 3.777556 2.438315 3.673485 5.300864 15 H 4.868530 4.657963 2.694198 4.037190 5.928135 16 H 4.923822 4.228086 3.453229 4.605639 6.008132 17 S 4.902444 3.999067 4.506621 5.122947 5.777990 18 O 4.910886 4.273533 3.825219 4.716057 5.887679 19 O 6.010635 4.929667 5.784787 6.390185 6.840830 6 7 8 9 10 6 H 0.000000 7 H 5.011350 0.000000 8 H 4.306030 2.494917 0.000000 9 C 2.187153 3.496142 3.962226 0.000000 10 C 3.493423 2.185985 3.467632 1.483141 0.000000 11 C 2.641007 4.658892 5.309728 1.348886 2.487251 12 H 2.439508 5.613281 5.939694 2.140790 3.486390 13 H 3.715567 4.939581 6.014803 2.151491 2.788826 14 C 4.656318 2.632113 4.570568 2.484619 1.346995 15 H 5.608980 2.425701 4.756242 3.483803 2.139090 16 H 4.934414 3.713005 5.563484 2.781303 2.150519 17 S 4.303480 5.104498 6.085243 3.062909 3.414649 18 O 4.883893 4.162584 5.605113 3.167969 2.854716 19 O 4.993428 6.405623 7.392280 3.988248 4.552923 11 12 13 14 15 11 C 0.000000 12 H 1.081008 0.000000 13 H 1.081432 1.795014 0.000000 14 C 2.941702 4.022234 2.722344 0.000000 15 H 4.022019 5.101920 3.748803 1.081767 0.000000 16 H 2.710167 3.734895 2.113872 1.081113 1.799400 17 S 2.669021 3.104805 2.688151 3.403485 4.151319 18 O 3.173709 3.954286 3.029036 2.505018 2.986622 19 O 3.138103 3.238503 2.909610 4.399313 5.179282 16 17 18 19 16 H 0.000000 17 S 3.131268 0.000000 18 O 2.423646 1.419886 0.000000 19 O 3.824510 1.416500 2.589617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491209 0.6519562 0.5713571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6445100007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903359095025E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121303 -0.000132266 -0.000436679 2 6 -0.000055059 0.000039165 0.000015647 3 6 -0.000698266 -0.000062651 0.000379163 4 6 -0.000204983 -0.000172390 -0.000202103 5 1 0.000047849 -0.000013444 -0.000077178 6 1 0.000014453 0.000008385 -0.000008044 7 1 -0.000084100 -0.000011406 0.000050854 8 1 -0.000004380 -0.000026560 -0.000040924 9 6 -0.000512351 0.000162945 0.000574985 10 6 -0.000762837 0.000142738 0.000628519 11 6 -0.000906652 0.000293712 0.001369645 12 1 -0.000080488 0.000030499 0.000155755 13 1 -0.000073495 0.000044098 0.000082549 14 6 -0.001265792 0.000283049 0.001244983 15 1 -0.000151387 0.000003195 0.000173964 16 1 -0.000092316 0.000032154 0.000077525 17 16 0.002730533 0.000356531 -0.002146824 18 8 0.001803090 0.000217111 -0.001554716 19 8 0.000174880 -0.001194866 -0.000287121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730533 RMS 0.000703282 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005379909 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.23115 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759855 -1.153323 -0.465111 2 6 0 -1.622650 -1.556417 0.135906 3 6 0 -2.237072 1.196994 -0.104180 4 6 0 -3.074496 0.262843 -0.595943 5 1 0 -3.476889 -1.864272 -0.874617 6 1 0 -1.374792 -2.612977 0.234559 7 1 0 -2.450849 2.262190 -0.201962 8 1 0 -3.999795 0.526909 -1.104161 9 6 0 -0.666470 -0.600766 0.717527 10 6 0 -0.990946 0.841475 0.591240 11 6 0 0.460695 -1.046941 1.307802 12 1 0 0.717105 -2.094677 1.377847 13 1 0 1.145609 -0.420069 1.861929 14 6 0 -0.177140 1.813250 1.045727 15 1 0 -0.377335 2.866607 0.902963 16 1 0 0.748497 1.634185 1.574684 17 16 0 2.042367 -0.147883 -0.678296 18 8 0 1.564354 1.187918 -0.689746 19 8 0 3.228163 -0.728866 -0.167391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.434659 2.831330 0.000000 4 C 1.456585 2.439911 1.347497 0.000000 5 H 1.089625 2.134042 3.391470 2.182704 0.000000 6 H 2.130382 1.089717 3.920988 3.442247 2.491916 7 H 3.439544 3.921968 1.090828 2.131091 4.304987 8 H 2.183807 3.395413 2.134518 1.088207 2.458428 9 C 2.467025 1.471677 2.524665 2.875694 3.468404 10 C 2.867776 2.521164 1.470658 2.466860 3.955973 11 C 3.677837 2.444020 3.782445 4.223429 4.575539 12 H 4.046220 2.703071 4.664619 4.881597 4.766159 13 H 4.604935 3.454518 4.233558 4.931206 5.562544 14 C 4.213503 3.777821 2.438315 3.673352 5.300966 15 H 4.869072 4.658575 2.694544 4.037448 5.928595 16 H 4.923362 4.227571 3.453019 4.605157 6.007675 17 S 4.910977 4.009893 4.522378 5.133982 5.783314 18 O 4.922464 4.286032 3.846272 4.731120 5.896115 19 O 6.010421 4.930235 5.794974 6.394580 6.837181 6 7 8 9 10 6 H 0.000000 7 H 5.011557 0.000000 8 H 4.306007 2.494875 0.000000 9 C 2.187229 3.496568 3.962481 0.000000 10 C 3.493966 2.186074 3.467926 1.483675 0.000000 11 C 2.640706 4.659059 5.309477 1.348332 2.487336 12 H 2.439626 5.613735 5.939884 2.140578 3.486715 13 H 3.716126 4.938489 6.014120 2.150799 2.787653 14 C 4.656592 2.632115 4.570491 2.484881 1.346546 15 H 5.609592 2.426033 4.756569 3.484345 2.138889 16 H 4.933829 3.713041 5.563141 2.780621 2.149700 17 S 4.311260 5.120970 6.094623 3.080783 3.433881 18 O 4.892823 4.184955 5.618579 3.186908 2.879324 19 O 4.989853 6.418628 7.395802 3.995955 4.565345 11 12 13 14 15 11 C 0.000000 12 H 1.080927 0.000000 13 H 1.081263 1.795066 0.000000 14 C 2.942144 4.022670 2.720949 0.000000 15 H 4.022691 5.102710 3.747161 1.081675 0.000000 16 H 2.709703 3.734186 2.111911 1.081047 1.799325 17 S 2.693432 3.126348 2.707583 3.427026 4.176420 18 O 3.194191 3.970920 3.044999 2.536870 3.020741 19 O 3.152181 3.249402 2.924128 4.419287 5.203143 16 17 18 19 16 H 0.000000 17 S 3.150521 0.000000 18 O 2.447942 1.418799 0.000000 19 O 3.842861 1.415867 2.591366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372941 0.6484285 0.5694192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2623189997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936859478873E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124625 -0.000125332 -0.000412061 2 6 -0.000046426 0.000041880 0.000019223 3 6 -0.000673500 -0.000065646 0.000369098 4 6 -0.000197277 -0.000166360 -0.000178891 5 1 0.000047784 -0.000012018 -0.000072658 6 1 0.000014579 0.000008719 -0.000006613 7 1 -0.000081719 -0.000012263 0.000050482 8 1 -0.000004930 -0.000025592 -0.000036455 9 6 -0.000485751 0.000160645 0.000538754 10 6 -0.000727636 0.000133120 0.000591189 11 6 -0.000810347 0.000299197 0.001211589 12 1 -0.000069120 0.000030486 0.000135055 13 1 -0.000068511 0.000042724 0.000078107 14 6 -0.001160982 0.000260024 0.001106203 15 1 -0.000135560 0.000004463 0.000148893 16 1 -0.000086927 0.000030157 0.000075055 17 16 0.002516261 0.000305031 -0.001954933 18 8 0.001704538 0.000215899 -0.001386298 19 8 0.000140900 -0.001125136 -0.000275739 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516261 RMS 0.000646078 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005244924 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.50044 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758545 -1.154658 -0.469249 2 6 0 -1.623145 -1.556055 0.136054 3 6 0 -2.243910 1.196419 -0.100416 4 6 0 -3.076609 0.261125 -0.597740 5 1 0 -3.471827 -1.866434 -0.883763 6 1 0 -1.373030 -2.612182 0.233747 7 1 0 -2.460723 2.261211 -0.195764 8 1 0 -4.000867 0.523739 -1.108639 9 6 0 -0.671149 -0.599170 0.723008 10 6 0 -0.998151 0.843018 0.597250 11 6 0 0.452595 -1.043844 1.319797 12 1 0 0.709552 -2.091150 1.393061 13 1 0 1.138059 -0.414447 1.870079 14 6 0 -0.188863 1.815708 1.056679 15 1 0 -0.393374 2.868934 0.919839 16 1 0 0.738569 1.637324 1.582606 17 16 0 2.051611 -0.146623 -0.685626 18 8 0 1.577337 1.189432 -0.699953 19 8 0 3.229443 -0.737542 -0.169368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.434841 2.831498 0.000000 4 C 1.456749 2.439908 1.347403 0.000000 5 H 1.089595 2.134007 3.391531 2.182776 0.000000 6 H 2.130313 1.089728 3.921166 3.442303 2.491971 7 H 3.439717 3.922137 1.090817 2.131020 4.305012 8 H 2.183850 3.395344 2.134458 1.088226 2.458328 9 C 2.467239 1.471884 2.525024 2.875886 3.468641 10 C 2.868295 2.521680 1.470900 2.467101 3.956463 11 C 3.677551 2.443830 3.782449 4.223171 4.575305 12 H 4.046345 2.703307 4.664925 4.881752 4.766378 13 H 4.604768 3.454615 4.232665 4.930513 5.562640 14 C 4.213644 3.778029 2.438362 3.673270 5.301070 15 H 4.869588 4.659097 2.694941 4.037755 5.929044 16 H 4.922914 4.227041 3.452846 4.604717 6.007223 17 S 4.919405 4.020633 4.538472 5.145155 5.788383 18 O 4.934354 4.298801 3.868000 4.746727 5.904757 19 O 6.009984 4.930604 5.805390 6.398994 6.833138 6 7 8 9 10 6 H 0.000000 7 H 5.011738 0.000000 8 H 4.305988 2.494833 0.000000 9 C 2.187289 3.496927 3.962686 0.000000 10 C 3.494435 2.186152 3.468184 1.484133 0.000000 11 C 2.640472 4.659156 5.309231 1.347847 2.487365 12 H 2.439801 5.614095 5.940050 2.140400 3.486962 13 H 3.716610 4.937417 6.013445 2.150146 2.786522 14 C 4.656789 2.632193 4.570466 2.485070 1.346161 15 H 5.610088 2.426485 4.756960 3.484773 2.138728 16 H 4.933212 3.713126 5.562834 2.779949 2.148964 17 S 4.318841 5.137975 6.104163 3.098785 3.453434 18 O 4.901911 4.208188 5.632631 3.206182 2.904458 19 O 4.985934 6.432045 7.399354 4.003760 4.578037 11 12 13 14 15 11 C 0.000000 12 H 1.080854 0.000000 13 H 1.081117 1.795132 0.000000 14 C 2.942403 4.022915 2.719546 0.000000 15 H 4.023116 5.103217 3.745509 1.081589 0.000000 16 H 2.709154 3.733402 2.109976 1.080995 1.799283 17 S 2.717274 3.146942 2.727257 3.450520 4.201077 18 O 3.214336 3.986976 3.061120 2.568548 3.054204 19 O 3.165804 3.259339 2.938982 4.439266 5.226647 16 17 18 19 16 H 0.000000 17 S 3.170398 0.000000 18 O 2.472694 1.417809 0.000000 19 O 3.861846 1.415272 2.593106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257484 0.6449044 0.5674511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8832141687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967602810005E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124176 -0.000118253 -0.000383192 2 6 -0.000037218 0.000043784 0.000019457 3 6 -0.000645211 -0.000067697 0.000353848 4 6 -0.000190101 -0.000159886 -0.000155626 5 1 0.000046878 -0.000010652 -0.000067341 6 1 0.000014756 0.000008974 -0.000005767 7 1 -0.000078682 -0.000012998 0.000049025 8 1 -0.000005507 -0.000024598 -0.000032104 9 6 -0.000456073 0.000157059 0.000499405 10 6 -0.000689777 0.000124669 0.000552038 11 6 -0.000724126 0.000297884 0.001071319 12 1 -0.000059293 0.000029903 0.000116947 13 1 -0.000063702 0.000040895 0.000073504 14 6 -0.001069266 0.000241858 0.000986356 15 1 -0.000122425 0.000005453 0.000128207 16 1 -0.000081997 0.000028691 0.000071944 17 16 0.002314235 0.000257238 -0.001778839 18 8 0.001613507 0.000212812 -0.001236030 19 8 0.000109826 -0.001055137 -0.000263154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314235 RMS 0.000593441 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005230950 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.76973 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.757153 -1.156024 -0.473418 2 6 0 -1.623561 -1.555644 0.136214 3 6 0 -2.250997 1.195786 -0.096498 4 6 0 -3.078845 0.259309 -0.599445 5 1 0 -3.466540 -1.868673 -0.893010 6 1 0 -1.371085 -2.611309 0.232939 7 1 0 -2.471034 2.260133 -0.189269 8 1 0 -4.002110 0.520416 -1.112943 9 6 0 -0.675918 -0.597460 0.728518 10 6 0 -1.005584 0.844576 0.603338 11 6 0 0.444722 -1.040511 1.331359 12 1 0 0.702481 -2.087352 1.407421 13 1 0 1.130358 -0.408699 1.878401 14 6 0 -0.200627 1.818230 1.067343 15 1 0 -0.409201 2.871251 0.935769 16 1 0 0.728260 1.640658 1.590886 17 16 0 2.060848 -0.145452 -0.692898 18 8 0 1.590717 1.191076 -0.709870 19 8 0 3.230598 -0.746412 -0.171401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.435010 2.831643 0.000000 4 C 1.456892 2.439897 1.347323 0.000000 5 H 1.089567 2.133978 3.391591 2.182841 0.000000 6 H 2.130253 1.089738 3.921320 3.442347 2.492028 7 H 3.439874 3.922283 1.090805 2.130957 4.305035 8 H 2.183887 3.395278 2.134405 1.088244 2.458242 9 C 2.467425 1.472062 2.525323 2.876038 3.468848 10 C 2.868763 2.522133 1.471113 2.467314 3.956904 11 C 3.677305 2.443671 3.782421 4.222921 4.575111 12 H 4.046480 2.703544 4.665170 4.881881 4.766607 13 H 4.604594 3.454673 4.231804 4.929842 5.562708 14 C 4.213782 3.778197 2.438438 3.673222 5.301173 15 H 4.870075 4.659544 2.695361 4.038084 5.929472 16 H 4.922488 4.226521 3.452702 4.604316 6.006788 17 S 4.927734 4.031244 4.554846 5.156453 5.793234 18 O 4.946591 4.311834 3.890374 4.762898 5.913667 19 O 6.009339 4.930754 5.815980 6.403418 6.828751 6 7 8 9 10 6 H 0.000000 7 H 5.011895 0.000000 8 H 4.305972 2.494792 0.000000 9 C 2.187337 3.497229 3.962850 0.000000 10 C 3.494843 2.186223 3.468411 1.484526 0.000000 11 C 2.640282 4.659205 5.308995 1.347422 2.487359 12 H 2.440003 5.614378 5.940191 2.140251 3.487153 13 H 3.717022 4.936390 6.012788 2.149533 2.785450 14 C 4.656933 2.632318 4.570476 2.485209 1.345830 15 H 5.610495 2.427000 4.757378 3.485118 2.138596 16 H 4.932595 3.713244 5.562557 2.779311 2.148304 17 S 4.326174 5.155427 6.113859 3.116829 3.473238 18 O 4.911139 4.232224 5.647297 3.225749 2.930077 19 O 4.981648 6.445792 7.402933 4.011596 4.590936 11 12 13 14 15 11 C 0.000000 12 H 1.080787 0.000000 13 H 1.080989 1.795209 0.000000 14 C 2.942547 4.023038 2.718189 0.000000 15 H 4.023376 5.103532 3.743911 1.081511 0.000000 16 H 2.708582 3.732611 2.108130 1.080953 1.799265 17 S 2.740549 3.166619 2.747124 3.474013 4.225422 18 O 3.234177 4.002497 3.077395 2.600138 3.087197 19 O 3.178975 3.268360 2.954107 4.459280 5.249899 16 17 18 19 16 H 0.000000 17 S 3.190869 0.000000 18 O 2.497886 1.416905 0.000000 19 O 3.881424 1.414718 2.594806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144796 0.6413896 0.5654544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5072498844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995839799327E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120654 -0.000111215 -0.000351897 2 6 -0.000027728 0.000045020 0.000017222 3 6 -0.000614456 -0.000068848 0.000334729 4 6 -0.000183600 -0.000153327 -0.000132962 5 1 0.000045290 -0.000009407 -0.000061597 6 1 0.000014975 0.000009177 -0.000005393 7 1 -0.000075153 -0.000013563 0.000046729 8 1 -0.000006108 -0.000023608 -0.000027951 9 6 -0.000424918 0.000152557 0.000458864 10 6 -0.000650733 0.000117191 0.000512435 11 6 -0.000647728 0.000292192 0.000948131 12 1 -0.000050892 0.000029004 0.000101330 13 1 -0.000059201 0.000038835 0.000068924 14 6 -0.000988916 0.000226619 0.000883824 15 1 -0.000111452 0.000006106 0.000111266 16 1 -0.000077534 0.000027495 0.000068626 17 16 0.002127001 0.000214514 -0.001619094 18 8 0.001528972 0.000208205 -0.001103306 19 8 0.000081528 -0.000986948 -0.000249880 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127001 RMS 0.000545479 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005308670 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.03903 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755708 -1.157417 -0.477564 2 6 0 -1.623882 -1.555185 0.136358 3 6 0 -2.258296 1.195098 -0.092478 4 6 0 -3.081210 0.257400 -0.601033 5 1 0 -3.461095 -1.870983 -0.902239 6 1 0 -1.368938 -2.610357 0.232082 7 1 0 -2.481706 2.258958 -0.182587 8 1 0 -4.003541 0.516944 -1.117033 9 6 0 -0.680738 -0.595645 0.734005 10 6 0 -1.013206 0.846152 0.609464 11 6 0 0.437070 -1.036974 1.342504 12 1 0 0.695865 -2.083320 1.420974 13 1 0 1.122528 -0.402850 1.886869 14 6 0 -0.212464 1.820829 1.077768 15 1 0 -0.424913 2.873578 0.950908 16 1 0 0.717579 1.644196 1.599506 17 16 0 2.070063 -0.144372 -0.700109 18 8 0 1.604498 1.192846 -0.719508 19 8 0 3.231616 -0.755453 -0.173480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.435166 2.831766 0.000000 4 C 1.457018 2.439880 1.347254 0.000000 5 H 1.089540 2.133954 3.391650 2.182900 0.000000 6 H 2.130203 1.089747 3.921452 3.442381 2.492083 7 H 3.440015 3.922406 1.090794 2.130901 4.305057 8 H 2.183917 3.395215 2.134358 1.088262 2.458167 9 C 2.467587 1.472216 2.525574 2.876157 3.469030 10 C 2.869186 2.522533 1.471304 2.467504 3.957301 11 C 3.677089 2.443534 3.782369 4.222681 4.574946 12 H 4.046615 2.703774 4.665364 4.881985 4.766835 13 H 4.604414 3.454698 4.230983 4.929199 5.562746 14 C 4.213916 3.778336 2.438533 3.673198 5.301274 15 H 4.870529 4.659932 2.695783 4.038419 5.929875 16 H 4.922090 4.226024 3.452583 4.603952 6.006374 17 S 4.935975 4.041695 4.571442 5.167867 5.797909 18 O 4.959200 4.325115 3.913355 4.779640 5.922894 19 O 6.008501 4.930663 5.826692 6.407843 6.824066 6 7 8 9 10 6 H 0.000000 7 H 5.012029 0.000000 8 H 4.305957 2.494751 0.000000 9 C 2.187376 3.497483 3.962981 0.000000 10 C 3.495200 2.186289 3.468613 1.484865 0.000000 11 C 2.640120 4.659219 5.308767 1.347047 2.487330 12 H 2.440213 5.614601 5.940309 2.140126 3.487303 13 H 3.717366 4.935420 6.012157 2.148961 2.784444 14 C 4.657040 2.632473 4.570506 2.485316 1.345544 15 H 5.610833 2.427544 4.757802 3.485399 2.138488 16 H 4.932000 3.713383 5.562307 2.778717 2.147714 17 S 4.333219 5.173241 6.123711 3.134842 3.493231 18 O 4.920488 4.256987 5.662594 3.245567 2.956135 19 O 4.976972 6.459784 7.406537 4.019401 4.603982 11 12 13 14 15 11 C 0.000000 12 H 1.080728 0.000000 13 H 1.080879 1.795294 0.000000 14 C 2.942620 4.023087 2.716909 0.000000 15 H 4.023529 5.103719 3.742403 1.081439 0.000000 16 H 2.708027 3.731853 2.106409 1.080921 1.799263 17 S 2.763272 3.185425 2.767145 3.497540 4.249563 18 O 3.253748 4.017529 3.093823 2.631713 3.119881 19 O 3.191700 3.276515 2.969448 4.479345 5.272980 16 17 18 19 16 H 0.000000 17 S 3.211918 0.000000 18 O 2.523523 1.416079 0.000000 19 O 3.901561 1.414201 2.596445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034831 0.6378890 0.5634312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1345054095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102181125180E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114875 -0.000104385 -0.000319782 2 6 -0.000018385 0.000045674 0.000013488 3 6 -0.000582187 -0.000069176 0.000313094 4 6 -0.000177669 -0.000146877 -0.000111585 5 1 0.000043197 -0.000008313 -0.000055738 6 1 0.000015203 0.000009343 -0.000005353 7 1 -0.000071294 -0.000013933 0.000043852 8 1 -0.000006714 -0.000022639 -0.000024065 9 6 -0.000393558 0.000147418 0.000418772 10 6 -0.000611634 0.000110492 0.000473524 11 6 -0.000580497 0.000283794 0.000840695 12 1 -0.000043755 0.000027955 0.000087983 13 1 -0.000055067 0.000036683 0.000064479 14 6 -0.000918148 0.000213006 0.000796480 15 1 -0.000102185 0.000006439 0.000097415 16 1 -0.000073496 0.000026394 0.000065331 17 16 0.001955614 0.000177519 -0.001475390 18 8 0.001449966 0.000202379 -0.000986843 19 8 0.000055733 -0.000921774 -0.000236356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955614 RMS 0.000502057 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005448685 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.30833 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.754232 -1.158835 -0.481638 2 6 0 -1.624101 -1.554679 0.136465 3 6 0 -2.265768 1.194355 -0.088403 4 6 0 -3.083705 0.255403 -0.602488 5 1 0 -3.455552 -1.873358 -0.911345 6 1 0 -1.366574 -2.609329 0.231139 7 1 0 -2.492667 2.257689 -0.175822 8 1 0 -4.005170 0.513331 -1.120875 9 6 0 -0.685575 -0.593733 0.739430 10 6 0 -1.020983 0.847747 0.615592 11 6 0 0.429629 -1.033258 1.353254 12 1 0 0.689673 -2.079084 1.433775 13 1 0 1.114588 -0.396913 1.895463 14 6 0 -0.224397 1.823503 1.088002 15 1 0 -0.440584 2.875928 0.965393 16 1 0 0.706533 1.647933 1.608464 17 16 0 2.079246 -0.143379 -0.707259 18 8 0 1.618675 1.194734 -0.728880 19 8 0 3.232487 -0.764643 -0.175591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347569 0.000000 3 C 2.435310 2.831871 0.000000 4 C 1.457130 2.439856 1.347195 0.000000 5 H 1.089514 2.133934 3.391708 2.182954 0.000000 6 H 2.130160 1.089757 3.921565 3.442407 2.492138 7 H 3.440142 3.922510 1.090781 2.130849 4.305078 8 H 2.183943 3.395153 2.134318 1.088278 2.458102 9 C 2.467730 1.472350 2.525783 2.876248 3.469189 10 C 2.869571 2.522888 1.471474 2.467673 3.957660 11 C 3.676897 2.443412 3.782302 4.222451 4.574802 12 H 4.046746 2.703991 4.665519 4.882068 4.767054 13 H 4.604227 3.454695 4.230210 4.928585 5.562755 14 C 4.214045 3.778454 2.438638 3.673192 5.301371 15 H 4.870952 4.660270 2.696196 4.038748 5.930253 16 H 4.921724 4.225560 3.452487 4.603624 6.005987 17 S 4.944144 4.051964 4.588209 5.179389 5.802453 18 O 4.972196 4.338628 3.936891 4.796947 5.932476 19 O 6.007484 4.930313 5.837473 6.412256 6.819124 6 7 8 9 10 6 H 0.000000 7 H 5.012142 0.000000 8 H 4.305942 2.494710 0.000000 9 C 2.187407 3.497696 3.963084 0.000000 10 C 3.495513 2.186350 3.468793 1.485159 0.000000 11 C 2.639979 4.659208 5.308550 1.346716 2.487288 12 H 2.440419 5.614774 5.940405 2.140021 3.487421 13 H 3.717651 4.934514 6.011553 2.148427 2.783508 14 C 4.657122 2.632644 4.570551 2.485401 1.345296 15 H 5.611117 2.428092 4.758220 3.485631 2.138397 16 H 4.931437 3.713537 5.562082 2.778174 2.147185 17 S 4.339951 5.191333 6.133715 3.152771 3.513358 18 O 4.929934 4.282392 5.678522 3.265597 2.982584 19 O 4.971887 6.473938 7.410160 4.027119 4.617119 11 12 13 14 15 11 C 0.000000 12 H 1.080675 0.000000 13 H 1.080784 1.795385 0.000000 14 C 2.942651 4.023092 2.715718 0.000000 15 H 4.023610 5.103822 3.741000 1.081373 0.000000 16 H 2.707506 3.731146 2.104821 1.080896 1.799274 17 S 2.785468 3.203419 2.787294 3.521130 4.273584 18 O 3.273081 4.032121 3.110406 2.663330 3.152383 19 O 3.203987 3.283857 2.984960 4.499468 5.295946 16 17 18 19 16 H 0.000000 17 S 3.233529 0.000000 18 O 2.549622 1.415323 0.000000 19 O 3.922221 1.413720 2.598013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927529 0.6344066 0.5613843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7650836922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104574119856E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107612 -0.000097842 -0.000288159 2 6 -0.000009569 0.000045831 0.000009149 3 6 -0.000549207 -0.000068792 0.000290149 4 6 -0.000172052 -0.000140652 -0.000092039 5 1 0.000040775 -0.000007373 -0.000050019 6 1 0.000015391 0.000009479 -0.000005496 7 1 -0.000067244 -0.000014102 0.000040620 8 1 -0.000007267 -0.000021697 -0.000020532 9 6 -0.000363027 0.000141814 0.000380439 10 6 -0.000573323 0.000104389 0.000436254 11 6 -0.000521554 0.000273747 0.000747394 12 1 -0.000037717 0.000026850 0.000076637 13 1 -0.000051311 0.000034521 0.000060232 14 6 -0.000855299 0.000200229 0.000722010 15 1 -0.000094235 0.000006498 0.000086048 16 1 -0.000069838 0.000025297 0.000062164 17 16 0.001799985 0.000146373 -0.001346917 18 8 0.001375712 0.000195604 -0.000884987 19 8 0.000032167 -0.000860177 -0.000222946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799985 RMS 0.000462890 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005632754 at pt 71 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.57763 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752748 -1.160277 -0.485605 2 6 0 -1.624211 -1.554130 0.136521 3 6 0 -2.273378 1.193561 -0.084318 4 6 0 -3.086329 0.253325 -0.603799 5 1 0 -3.449964 -1.875791 -0.920250 6 1 0 -1.363987 -2.608227 0.230081 7 1 0 -2.503844 2.256331 -0.169063 8 1 0 -4.007001 0.509582 -1.124453 9 6 0 -0.690406 -0.591734 0.744764 10 6 0 -1.028887 0.849357 0.621696 11 6 0 0.422389 -1.029386 1.363633 12 1 0 0.683877 -2.074668 1.445884 13 1 0 1.106553 -0.390903 1.904167 14 6 0 -0.236439 1.826248 1.098088 15 1 0 -0.456264 2.878299 0.979343 16 1 0 0.695130 1.651852 1.617761 17 16 0 2.088389 -0.142466 -0.714350 18 8 0 1.633236 1.196734 -0.738002 19 8 0 3.233199 -0.773963 -0.177725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.435443 2.831960 0.000000 4 C 1.457229 2.439827 1.347143 0.000000 5 H 1.089489 2.133918 3.391764 2.183004 0.000000 6 H 2.130123 1.089766 3.921662 3.442426 2.492192 7 H 3.440257 3.922596 1.090769 2.130803 4.305097 8 H 2.183965 3.395092 2.134282 1.088294 2.458047 9 C 2.467855 1.472468 2.525957 2.876317 3.469329 10 C 2.869921 2.523204 1.471629 2.467825 3.957985 11 C 3.676725 2.443303 3.782223 4.222231 4.574674 12 H 4.046869 2.704193 4.665640 4.882131 4.767262 13 H 4.604037 3.454670 4.229484 4.928000 5.562740 14 C 4.214171 3.778556 2.438749 3.673198 5.301465 15 H 4.871346 4.660567 2.696594 4.039068 5.930605 16 H 4.921390 4.225131 3.452410 4.603329 6.005628 17 S 4.952260 4.062042 4.605097 5.191010 5.806907 18 O 4.985586 4.352357 3.960927 4.814803 5.942436 19 O 6.006296 4.929690 5.848270 6.416642 6.813959 6 7 8 9 10 6 H 0.000000 7 H 5.012237 0.000000 8 H 4.305928 2.494671 0.000000 9 C 2.187432 3.497873 3.963164 0.000000 10 C 3.495790 2.186407 3.468955 1.485415 0.000000 11 C 2.639852 4.659177 5.308341 1.346421 2.487237 12 H 2.440617 5.614907 5.940481 2.139934 3.487516 13 H 3.717884 4.933670 6.010977 2.147931 2.782639 14 C 4.657185 2.632826 4.570606 2.485470 1.345080 15 H 5.611357 2.428634 4.758625 3.485825 2.138320 16 H 4.930912 3.713700 5.561883 2.777680 2.146712 17 S 4.346359 5.209623 6.143869 3.170577 3.533573 18 O 4.939460 4.308350 5.695068 3.285806 3.009377 19 O 4.966382 6.488175 7.413789 4.034707 4.630293 11 12 13 14 15 11 C 0.000000 12 H 1.080628 0.000000 13 H 1.080703 1.795479 0.000000 14 C 2.942654 4.023070 2.714618 0.000000 15 H 4.023644 5.103868 3.739703 1.081312 0.000000 16 H 2.707029 3.730498 2.103365 1.080876 1.799294 17 S 2.807169 3.220664 2.807553 3.544798 4.297543 18 O 3.292207 4.046321 3.127146 2.695033 3.184800 19 O 3.215848 3.290438 3.000605 4.519644 5.318831 16 17 18 19 16 H 0.000000 17 S 3.255686 0.000000 18 O 2.576198 1.414630 0.000000 19 O 3.943367 1.413274 2.599507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822803 0.6309459 0.5593165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3991007743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106783336255E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099600 -0.000091645 -0.000258015 2 6 -0.000001654 0.000045556 0.000004967 3 6 -0.000516196 -0.000067826 0.000266913 4 6 -0.000166428 -0.000134660 -0.000074761 5 1 0.000038182 -0.000006573 -0.000044611 6 1 0.000015485 0.000009590 -0.000005691 7 1 -0.000063126 -0.000014084 0.000037242 8 1 -0.000007720 -0.000020779 -0.000017398 9 6 -0.000334024 0.000135865 0.000344765 10 6 -0.000536371 0.000098711 0.000401287 11 6 -0.000469995 0.000262691 0.000666592 12 1 -0.000032622 0.000025732 0.000067021 13 1 -0.000047914 0.000032391 0.000056213 14 6 -0.000798899 0.000187872 0.000658164 15 1 -0.000087301 0.000006339 0.000076642 16 1 -0.000066486 0.000024154 0.000059132 17 16 0.001659369 0.000120808 -0.001232601 18 8 0.001305543 0.000188139 -0.000795917 19 8 0.000010556 -0.000802281 -0.000209943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659369 RMS 0.000427612 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005848636 at pt 71 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.84693 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751272 -1.161742 -0.489438 2 6 0 -1.624215 -1.553541 0.136524 3 6 0 -2.281089 1.192719 -0.080258 4 6 0 -3.089074 0.251170 -0.604966 5 1 0 -3.444372 -1.878277 -0.928896 6 1 0 -1.361184 -2.607055 0.228901 7 1 0 -2.515174 2.254891 -0.162386 8 1 0 -4.009024 0.505706 -1.127767 9 6 0 -0.695211 -0.589657 0.749990 10 6 0 -1.036889 0.850980 0.627755 11 6 0 0.415334 -1.025379 1.373669 12 1 0 0.678442 -2.070097 1.457365 13 1 0 1.098435 -0.384831 1.912966 14 6 0 -0.248593 1.829053 1.108062 15 1 0 -0.471984 2.880688 0.992855 16 1 0 0.683384 1.655930 1.627395 17 16 0 2.097490 -0.141622 -0.721390 18 8 0 1.648162 1.198839 -0.746888 19 8 0 3.233737 -0.783396 -0.179873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.435567 2.832035 0.000000 4 C 1.457318 2.439795 1.347098 0.000000 5 H 1.089465 2.133904 3.391818 2.183050 0.000000 6 H 2.130091 1.089775 3.921745 3.442439 2.492245 7 H 3.440361 3.922666 1.090757 2.130760 4.305116 8 H 2.183984 3.395032 2.134250 1.088310 2.457999 9 C 2.467965 1.472570 2.526101 2.876365 3.469451 10 C 2.870240 2.523486 1.471768 2.467963 3.958281 11 C 3.676569 2.443204 3.782137 4.222020 4.574557 12 H 4.046985 2.704382 4.665734 4.882178 4.767456 13 H 4.603844 3.454627 4.228804 4.927444 5.562702 14 C 4.214292 3.778646 2.438865 3.673215 5.301556 15 H 4.871713 4.660829 2.696975 4.039377 5.930934 16 H 4.921089 4.224738 3.452353 4.603067 6.005298 17 S 4.960336 4.071930 4.622063 5.202719 5.811305 18 O 4.999363 4.366287 3.985404 4.833179 5.952787 19 O 6.004940 4.928786 5.859032 6.420979 6.808594 6 7 8 9 10 6 H 0.000000 7 H 5.012316 0.000000 8 H 4.305913 2.494633 0.000000 9 C 2.187452 3.498020 3.963225 0.000000 10 C 3.496035 2.186462 3.469101 1.485638 0.000000 11 C 2.639736 4.659132 5.308140 1.346157 2.487180 12 H 2.440803 5.615006 5.940539 2.139860 3.487592 13 H 3.718074 4.932888 6.010428 2.147471 2.781834 14 C 4.657234 2.633014 4.570669 2.485526 1.344890 15 H 5.611562 2.429162 4.759016 3.485988 2.138254 16 H 4.930424 3.713871 5.561710 2.777233 2.146290 17 S 4.352451 5.228043 6.154161 3.188239 3.553840 18 O 4.949055 4.334773 5.712202 3.306169 3.036469 19 O 4.960456 6.502421 7.417404 4.042130 4.643457 11 12 13 14 15 11 C 0.000000 12 H 1.080586 0.000000 13 H 1.080633 1.795574 0.000000 14 C 2.942640 4.023031 2.713603 0.000000 15 H 4.023644 5.103873 3.738507 1.081255 0.000000 16 H 2.706593 3.729907 2.102029 1.080861 1.799319 17 S 2.828417 3.237234 2.827913 3.568552 4.321480 18 O 3.311158 4.060176 3.144048 2.726846 3.217195 19 O 3.227297 3.296313 3.016347 4.539856 5.341646 16 17 18 19 16 H 0.000000 17 S 3.278365 0.000000 18 O 2.603257 1.413995 0.000000 19 O 3.964951 1.412860 2.600925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720544 0.6275099 0.5572314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0366772238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108826971951E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091429 -0.000085821 -0.000230003 2 6 0.000005070 0.000044903 0.000001486 3 6 -0.000483701 -0.000066430 0.000244165 4 6 -0.000160501 -0.000128850 -0.000059998 5 1 0.000035553 -0.000005891 -0.000039623 6 1 0.000015452 0.000009665 -0.000005839 7 1 -0.000059036 -0.000013909 0.000033871 8 1 -0.000008026 -0.000019880 -0.000014696 9 6 -0.000307022 0.000129645 0.000312336 10 6 -0.000501126 0.000093326 0.000368991 11 6 -0.000424924 0.000251000 0.000596742 12 1 -0.000028332 0.000024617 0.000058880 13 1 -0.000044845 0.000030306 0.000052436 14 6 -0.000747680 0.000175737 0.000602906 15 1 -0.000081147 0.000006021 0.000068759 16 1 -0.000063375 0.000022954 0.000056200 17 16 0.001532613 0.000100337 -0.001131243 18 8 0.001238917 0.000180219 -0.000717802 19 8 -0.000009318 -0.000747948 -0.000197566 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532613 RMS 0.000395823 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006096276 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.11623 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749814 -1.163226 -0.493122 2 6 0 -1.624117 -1.552915 0.136476 3 6 0 -2.288869 1.191831 -0.076251 4 6 0 -3.091927 0.248944 -0.605997 5 1 0 -3.438807 -1.880808 -0.937249 6 1 0 -1.358177 -2.605816 0.227607 7 1 0 -2.526598 2.253373 -0.155846 8 1 0 -4.011224 0.501715 -1.130831 9 6 0 -0.699980 -0.587514 0.755103 10 6 0 -1.044967 0.852611 0.633758 11 6 0 0.408451 -1.021258 1.383394 12 1 0 0.673335 -2.065392 1.468281 13 1 0 1.090242 -0.378712 1.921852 14 6 0 -0.260858 1.831905 1.117948 15 1 0 -0.487755 2.883087 1.006003 16 1 0 0.671315 1.660141 1.637358 17 16 0 2.106548 -0.140835 -0.728386 18 8 0 1.663429 1.201043 -0.755551 19 8 0 3.234091 -0.792925 -0.182027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.435681 2.832097 0.000000 4 C 1.457397 2.439760 1.347059 0.000000 5 H 1.089442 2.133893 3.391870 2.183094 0.000000 6 H 2.130063 1.089785 3.921816 3.442447 2.492298 7 H 3.440455 3.922722 1.090744 2.130721 4.305133 8 H 2.184000 3.394974 2.134221 1.088324 2.457957 9 C 2.468062 1.472660 2.526220 2.876398 3.469559 10 C 2.870533 2.523739 1.471896 2.468087 3.958549 11 C 3.676426 2.443112 3.782045 4.221817 4.574451 12 H 4.047092 2.704556 4.665805 4.882210 4.767636 13 H 4.603650 3.454572 4.228169 4.926917 5.562646 14 C 4.214411 3.778726 2.438983 3.673242 5.301644 15 H 4.872056 4.661063 2.697338 4.039674 5.931242 16 H 4.920819 4.224379 3.452312 4.602837 6.004999 17 S 4.968388 4.081643 4.639070 5.214504 5.815676 18 O 5.013516 4.380405 4.010261 4.852038 5.963524 19 O 6.003417 4.927597 5.869713 6.425243 6.803044 6 7 8 9 10 6 H 0.000000 7 H 5.012381 0.000000 8 H 4.305899 2.494597 0.000000 9 C 2.187469 3.498142 3.963269 0.000000 10 C 3.496252 2.186513 3.469233 1.485833 0.000000 11 C 2.639629 4.659075 5.307947 1.345921 2.487119 12 H 2.440977 5.615077 5.940582 2.139799 3.487654 13 H 3.718227 4.932163 6.009906 2.147044 2.781089 14 C 4.657272 2.633205 4.570739 2.485572 1.344724 15 H 5.611737 2.429673 4.759393 3.486124 2.138196 16 H 4.929971 3.714047 5.561563 2.776828 2.145912 17 S 4.358253 5.246530 6.164573 3.205754 3.574132 18 O 4.958717 4.361579 5.729884 3.326667 3.063820 19 O 4.954119 6.516606 7.420977 4.049361 4.656569 11 12 13 14 15 11 C 0.000000 12 H 1.080549 0.000000 13 H 1.080574 1.795669 0.000000 14 C 2.942613 4.022980 2.712666 0.000000 15 H 4.023620 5.103849 3.737403 1.081202 0.000000 16 H 2.706195 3.729368 2.100799 1.080849 1.799347 17 S 2.849262 3.253208 2.848372 3.592389 4.345414 18 O 3.329966 4.073734 3.161116 2.758779 3.249606 19 O 3.238352 3.301539 3.032156 4.560080 5.364384 16 17 18 19 16 H 0.000000 17 S 3.301538 0.000000 18 O 2.630793 1.413411 0.000000 19 O 3.986918 1.412474 2.602272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620612 0.6241008 0.5551326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6779226297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110721048797E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083529 -0.000080363 -0.000204483 2 6 0.000010464 0.000043916 -0.000000968 3 6 -0.000452102 -0.000064736 0.000222426 4 6 -0.000154068 -0.000123167 -0.000047810 5 1 0.000032990 -0.000005299 -0.000035112 6 1 0.000015265 0.000009698 -0.000005871 7 1 -0.000055046 -0.000013611 0.000030622 8 1 -0.000008157 -0.000018991 -0.000012428 9 6 -0.000282271 0.000123203 0.000283401 10 6 -0.000467774 0.000088108 0.000339515 11 6 -0.000385556 0.000238887 0.000536455 12 1 -0.000024732 0.000023508 0.000051994 13 1 -0.000042070 0.000028273 0.000048909 14 6 -0.000700587 0.000163770 0.000554457 15 1 -0.000075587 0.000005593 0.000062049 16 1 -0.000060437 0.000021699 0.000053322 17 16 0.001418412 0.000084363 -0.001041610 18 8 0.001175384 0.000172048 -0.000648881 19 8 -0.000027655 -0.000696899 -0.000185988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418412 RMS 0.000367116 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006377553 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.38553 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.748381 -1.164729 -0.496648 2 6 0 -1.623928 -1.552257 0.136390 3 6 0 -2.296691 1.190899 -0.072318 4 6 0 -3.094872 0.246653 -0.606905 5 1 0 -3.433286 -1.883380 -0.945294 6 1 0 -1.354990 -2.604518 0.226221 7 1 0 -2.538068 2.251784 -0.149483 8 1 0 -4.013574 0.497620 -1.133672 9 6 0 -0.704710 -0.585316 0.760109 10 6 0 -1.053103 0.854243 0.639700 11 6 0 0.401721 -1.017043 1.392844 12 1 0 0.668520 -2.060576 1.478699 13 1 0 1.081982 -0.372559 1.930819 14 6 0 -0.273221 1.834787 1.127765 15 1 0 -0.503577 2.885484 1.018838 16 1 0 0.658949 1.664455 1.647629 17 16 0 2.115563 -0.140091 -0.735354 18 8 0 1.679011 1.203341 -0.763999 19 8 0 3.234247 -0.802533 -0.184183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.435788 2.832150 0.000000 4 C 1.457468 2.439722 1.347024 0.000000 5 H 1.089420 2.133884 3.391920 2.183134 0.000000 6 H 2.130040 1.089794 3.921876 3.442451 2.492349 7 H 3.440541 3.922768 1.090732 2.130684 4.305150 8 H 2.184014 3.394917 2.134197 1.088339 2.457921 9 C 2.468147 1.472740 2.526317 2.876417 3.469654 10 C 2.870802 2.523966 1.472012 2.468200 3.958795 11 C 3.676294 2.443028 3.781949 4.221621 4.574353 12 H 4.047191 2.704718 4.665857 4.882230 4.767804 13 H 4.603457 3.454507 4.227575 4.926417 5.562576 14 C 4.214527 3.778797 2.439103 3.673277 5.301731 15 H 4.872379 4.661271 2.697684 4.039960 5.931532 16 H 4.920581 4.224052 3.452287 4.602637 6.004730 17 S 4.976426 4.091203 4.656086 5.226347 5.820039 18 O 5.028025 4.394705 4.035441 4.871333 5.974638 19 O 6.001721 4.926126 5.880269 6.429403 6.797317 6 7 8 9 10 6 H 0.000000 7 H 5.012434 0.000000 8 H 4.305884 2.494562 0.000000 9 C 2.187482 3.498242 3.963299 0.000000 10 C 3.496445 2.186562 3.469354 1.486003 0.000000 11 C 2.639531 4.659009 5.307760 1.345708 2.487056 12 H 2.441140 5.615126 5.940610 2.139748 3.487703 13 H 3.718351 4.931490 6.009410 2.146648 2.780399 14 C 4.657299 2.633397 4.570816 2.485610 1.344578 15 H 5.611886 2.430165 4.759756 3.486237 2.138145 16 H 4.929552 3.714228 5.561440 2.776460 2.145574 17 S 4.363801 5.265035 6.175083 3.223131 3.594429 18 O 4.968449 4.388692 5.748063 3.347287 3.091389 19 O 4.947391 6.530671 7.424475 4.056384 4.669588 11 12 13 14 15 11 C 0.000000 12 H 1.080516 0.000000 13 H 1.080524 1.795764 0.000000 14 C 2.942575 4.022920 2.711798 0.000000 15 H 4.023576 5.103802 3.736382 1.081153 0.000000 16 H 2.705830 3.728872 2.099662 1.080839 1.799377 17 S 2.869760 3.268673 2.868938 3.616303 4.369347 18 O 3.348663 4.087046 3.178356 2.790825 3.282043 19 O 3.249035 3.306177 3.048008 4.580283 5.387027 16 17 18 19 16 H 0.000000 17 S 3.325165 0.000000 18 O 2.658779 1.412873 0.000000 19 O 4.009205 1.412116 2.603551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522839 0.6207208 0.5530236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3229264102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112479515937E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076193 -0.000075268 -0.000181584 2 6 0.000014462 0.000042633 -0.000002267 3 6 -0.000421678 -0.000062869 0.000202019 4 6 -0.000147010 -0.000117544 -0.000038092 5 1 0.000030561 -0.000004773 -0.000031084 6 1 0.000014917 0.000009677 -0.000005754 7 1 -0.000051202 -0.000013227 0.000027565 8 1 -0.000008104 -0.000018105 -0.000010576 9 6 -0.000259829 0.000116559 0.000257985 10 6 -0.000436365 0.000082985 0.000312790 11 6 -0.000351208 0.000226484 0.000484521 12 1 -0.000021724 0.000022407 0.000046182 13 1 -0.000039558 0.000026291 0.000045638 14 6 -0.000656761 0.000151980 0.000511327 15 1 -0.000070481 0.000005102 0.000056232 16 1 -0.000057611 0.000020401 0.000050451 17 16 0.001315441 0.000072298 -0.000962474 18 8 0.001114568 0.000163792 -0.000587546 19 8 -0.000044612 -0.000648822 -0.000175334 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315441 RMS 0.000341108 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006703348 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.65484 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.746976 -1.166249 -0.500019 2 6 0 -1.623662 -1.551574 0.136284 3 6 0 -2.304529 1.189926 -0.068472 4 6 0 -3.097887 0.244305 -0.607712 5 1 0 -3.427821 -1.885984 -0.953032 6 1 0 -1.351654 -2.603168 0.224774 7 1 0 -2.549541 2.250131 -0.143324 8 1 0 -4.016043 0.493433 -1.136330 9 6 0 -0.709402 -0.583077 0.765021 10 6 0 -1.061281 0.855869 0.645581 11 6 0 0.395123 -1.012755 1.402058 12 1 0 0.663957 -2.055673 1.488687 13 1 0 1.073658 -0.366389 1.939869 14 6 0 -0.285666 1.837686 1.137519 15 1 0 -0.519436 2.887868 1.031394 16 1 0 0.646322 1.668845 1.658179 17 16 0 2.124541 -0.139375 -0.742309 18 8 0 1.694883 1.205730 -0.772237 19 8 0 3.234192 -0.812203 -0.186339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.435888 2.832194 0.000000 4 C 1.457533 2.439683 1.346994 0.000000 5 H 1.089399 2.133876 3.391969 2.183171 0.000000 6 H 2.130020 1.089802 3.921929 3.442451 2.492399 7 H 3.440620 3.922804 1.090719 2.130651 4.305165 8 H 2.184025 3.394861 2.134175 1.088352 2.457891 9 C 2.468223 1.472810 2.526397 2.876425 3.469738 10 C 2.871050 2.524170 1.472119 2.468303 3.959019 11 C 3.676172 2.442950 3.781849 4.221433 4.574263 12 H 4.047281 2.704868 4.665893 4.882239 4.767959 13 H 4.603268 3.454435 4.227020 4.925942 5.562496 14 C 4.214641 3.778860 2.439224 3.673320 5.301816 15 H 4.872681 4.661457 2.698012 4.040235 5.931805 16 H 4.920371 4.223753 3.452276 4.602464 6.004488 17 S 4.984461 4.100641 4.673088 5.238233 5.824412 18 O 5.042866 4.409181 4.060890 4.891017 5.986107 19 O 5.999843 4.924378 5.890657 6.433428 6.791409 6 7 8 9 10 6 H 0.000000 7 H 5.012478 0.000000 8 H 4.305869 2.494529 0.000000 9 C 2.187492 3.498324 3.963318 0.000000 10 C 3.496617 2.186608 3.469465 1.486153 0.000000 11 C 2.639439 4.658935 5.307579 1.345516 2.486991 12 H 2.441293 5.615155 5.940627 2.139706 3.487742 13 H 3.718449 4.930866 6.008939 2.146281 2.779759 14 C 4.657318 2.633590 4.570898 2.485639 1.344450 15 H 5.612014 2.430637 4.760106 3.486331 2.138099 16 H 4.929163 3.714411 5.561342 2.776125 2.145272 17 S 4.369148 5.283518 6.185666 3.240393 3.614721 18 O 4.978265 4.416043 5.766680 3.368023 3.119142 19 O 4.940298 6.544563 7.427858 4.063190 4.682482 11 12 13 14 15 11 C 0.000000 12 H 1.080487 0.000000 13 H 1.080482 1.795856 0.000000 14 C 2.942528 4.022852 2.710991 0.000000 15 H 4.023515 5.103737 3.735434 1.081108 0.000000 16 H 2.705491 3.728414 2.098605 1.080831 1.799408 17 S 2.889981 3.283725 2.889631 3.640277 4.393272 18 O 3.367285 4.100163 3.195778 2.822961 3.314496 19 O 3.259377 3.310293 3.063889 4.600425 5.409540 16 17 18 19 16 H 0.000000 17 S 3.349199 0.000000 18 O 2.687169 1.412377 0.000000 19 O 4.031739 1.411781 2.604766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427039 0.6173712 0.5509081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9717490697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114114430834E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069565 -0.000070521 -0.000161257 2 6 0.000017121 0.000041081 -0.000002430 3 6 -0.000392576 -0.000060925 0.000183087 4 6 -0.000139331 -0.000111934 -0.000030629 5 1 0.000028312 -0.000004293 -0.000027523 6 1 0.000014421 0.000009594 -0.000005483 7 1 -0.000047531 -0.000012789 0.000024738 8 1 -0.000007874 -0.000017218 -0.000009093 9 6 -0.000239658 0.000109742 0.000235928 10 6 -0.000406854 0.000077878 0.000288621 11 6 -0.000321305 0.000213876 0.000439893 12 1 -0.000019229 0.000021302 0.000041288 13 1 -0.000037282 0.000024365 0.000042628 14 6 -0.000615511 0.000140426 0.000472305 15 1 -0.000065728 0.000004579 0.000051102 16 1 -0.000054847 0.000019083 0.000047550 17 16 0.001222487 0.000063523 -0.000892625 18 8 0.001056156 0.000155633 -0.000532390 19 8 -0.000060335 -0.000603403 -0.000165709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222487 RMS 0.000317449 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 = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007083485 at pt 71 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 5.92414 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745597 -1.167784 -0.503239 2 6 0 -1.623335 -1.550871 0.136177 3 6 0 -2.312361 1.188912 -0.064723 4 6 0 -3.100952 0.241906 -0.608438 5 1 0 -3.422415 -1.888615 -0.960476 6 1 0 -1.348202 -2.601775 0.223307 7 1 0 -2.560984 2.248417 -0.137381 8 1 0 -4.018596 0.489167 -1.138846 9 6 0 -0.714061 -0.580810 0.769860 10 6 0 -1.069487 0.857481 0.651403 11 6 0 0.388632 -1.008418 1.411081 12 1 0 0.659601 -2.050705 1.498319 13 1 0 1.065267 -0.360221 1.949010 14 6 0 -0.298173 1.840584 1.147208 15 1 0 -0.535310 2.890227 1.043686 16 1 0 0.633472 1.673282 1.668963 17 16 0 2.133487 -0.138668 -0.749272 18 8 0 1.711017 1.208208 -0.780262 19 8 0 3.233914 -0.821922 -0.188496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.435982 2.832231 0.000000 4 C 1.457591 2.439642 1.346968 0.000000 5 H 1.089378 2.133871 3.392015 2.183206 0.000000 6 H 2.130003 1.089811 3.921973 3.442449 2.492448 7 H 3.440692 3.922832 1.090707 2.130621 4.305180 8 H 2.184035 3.394807 2.134155 1.088366 2.457864 9 C 2.468291 1.472872 2.526462 2.876424 3.469812 10 C 2.871279 2.524354 1.472216 2.468397 3.959225 11 C 3.676059 2.442877 3.781748 4.221251 4.574178 12 H 4.047365 2.705007 4.665917 4.882238 4.768103 13 H 4.603083 3.454359 4.226501 4.925493 5.562408 14 C 4.214752 3.778916 2.439345 3.673368 5.301900 15 H 4.872967 4.661623 2.698324 4.040500 5.932063 16 H 4.920186 4.223480 3.452277 4.602317 6.004272 17 S 4.992502 4.109993 4.690057 5.250145 5.828804 18 O 5.058013 4.423831 4.086556 4.911040 5.997909 19 O 5.997769 4.922362 5.900842 6.437282 6.785315 6 7 8 9 10 6 H 0.000000 7 H 5.012514 0.000000 8 H 4.305855 2.494498 0.000000 9 C 2.187499 3.498391 3.963327 0.000000 10 C 3.496770 2.186652 3.469566 1.486284 0.000000 11 C 2.639353 4.658856 5.307404 1.345341 2.486925 12 H 2.441436 5.615170 5.940632 2.139671 3.487772 13 H 3.718528 4.930286 6.008492 2.145941 2.779165 14 C 4.657328 2.633782 4.570986 2.485660 1.344336 15 H 5.612121 2.431090 4.760443 3.486407 2.138057 16 H 4.928800 3.714595 5.561264 2.775818 2.145001 17 S 4.374353 5.301947 6.196294 3.257573 3.635002 18 O 4.988180 4.443572 5.785678 3.388875 3.147042 19 O 4.932874 6.558234 7.431084 4.069777 4.695219 11 12 13 14 15 11 C 0.000000 12 H 1.080461 0.000000 13 H 1.080446 1.795946 0.000000 14 C 2.942472 4.022778 2.710240 0.000000 15 H 4.023441 5.103657 3.734551 1.081065 0.000000 16 H 2.705174 3.727986 2.097620 1.080825 1.799439 17 S 2.910001 3.298467 2.910482 3.664293 4.417169 18 O 3.385870 4.113139 3.213392 2.855151 3.346933 19 O 3.269412 3.313961 3.079794 4.620463 5.431885 16 17 18 19 16 H 0.000000 17 S 3.373584 0.000000 18 O 2.715898 1.411919 0.000000 19 O 4.054441 1.411469 2.605921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333010 0.6140532 0.5487893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6244182744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115636195338E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-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 0.000063689 -0.000066090 -0.000143356 2 6 0.000018560 0.000039282 -0.000001568 3 6 -0.000364875 -0.000058969 0.000165648 4 6 -0.000131113 -0.000106336 -0.000025097 5 1 0.000026256 -0.000003841 -0.000024390 6 1 0.000013795 0.000009442 -0.000005070 7 1 -0.000044044 -0.000012322 0.000022151 8 1 -0.000007491 -0.000016329 -0.000007933 9 6 -0.000221618 0.000102770 0.000216943 10 6 -0.000379146 0.000072753 0.000266726 11 6 -0.000295368 0.000201127 0.000401674 12 1 -0.000017182 0.000020189 0.000037190 13 1 -0.000035223 0.000022495 0.000039891 14 6 -0.000576309 0.000129179 0.000436425 15 1 -0.000061246 0.000004053 0.000046490 16 1 -0.000052110 0.000017761 0.000044610 17 16 0.001138412 0.000057558 -0.000830941 18 8 0.000999933 0.000147677 -0.000482226 19 8 -0.000074920 -0.000560398 -0.000157167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138412 RMS 0.000295836 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007537526 at pt 95 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.19345 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744242 -1.169333 -0.506317 2 6 0 -1.622964 -1.550158 0.136091 3 6 0 -2.320168 1.187860 -0.061076 4 6 0 -3.104044 0.239461 -0.609108 5 1 0 -3.417064 -1.891267 -0.967647 6 1 0 -1.344671 -2.600350 0.221860 7 1 0 -2.572369 2.246646 -0.131661 8 1 0 -4.021197 0.484835 -1.141264 9 6 0 -0.718699 -0.578530 0.774650 10 6 0 -1.077709 0.859070 0.657170 11 6 0 0.382218 -1.004052 1.419963 12 1 0 0.655406 -2.045696 1.507673 13 1 0 1.056801 -0.354074 1.958261 14 6 0 -0.310716 1.843468 1.156822 15 1 0 -0.551167 2.892550 1.055714 16 1 0 0.620446 1.677740 1.679930 17 16 0 2.142408 -0.137954 -0.756264 18 8 0 1.727390 1.210773 -0.788066 19 8 0 3.233399 -0.831675 -0.190659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.436070 2.832262 0.000000 4 C 1.457643 2.439601 1.346945 0.000000 5 H 1.089358 2.133867 3.392060 2.183239 0.000000 6 H 2.129989 1.089820 3.922012 3.442445 2.492497 7 H 3.440758 3.922853 1.090695 2.130592 4.305194 8 H 2.184042 3.394753 2.134138 1.088379 2.457840 9 C 2.468351 1.472927 2.526514 2.876415 3.469878 10 C 2.871490 2.524520 1.472306 2.468483 3.959414 11 C 3.675953 2.442808 3.781646 4.221075 4.574098 12 H 4.047441 2.705136 4.665930 4.882229 4.768235 13 H 4.602904 3.454281 4.226015 4.925068 5.562316 14 C 4.214861 3.778965 2.439466 3.673421 5.301981 15 H 4.873235 4.661771 2.698621 4.040754 5.932306 16 H 4.920023 4.223227 3.452288 4.602191 6.004078 17 S 5.000557 4.119301 4.706979 5.262067 5.833226 18 O 5.073439 4.438657 4.112391 4.931351 6.010017 19 O 5.995486 4.920086 5.910789 6.440933 6.779020 6 7 8 9 10 6 H 0.000000 7 H 5.012543 0.000000 8 H 4.305841 2.494469 0.000000 9 C 2.187504 3.498444 3.963327 0.000000 10 C 3.496905 2.186694 3.469659 1.486399 0.000000 11 C 2.639273 4.658772 5.307233 1.345182 2.486858 12 H 2.441569 5.615171 5.940628 2.139641 3.487794 13 H 3.718589 4.929746 6.008068 2.145626 2.778612 14 C 4.657331 2.633973 4.571077 2.485674 1.344235 15 H 5.612211 2.431524 4.760768 3.486468 2.138019 16 H 4.928459 3.714779 5.561205 2.775535 2.144758 17 S 4.379479 5.320298 6.206941 3.274712 3.655271 18 O 4.998216 4.471222 5.804996 3.409844 3.175056 19 O 4.925150 6.571643 7.434111 4.076148 4.707768 11 12 13 14 15 11 C 0.000000 12 H 1.080439 0.000000 13 H 1.080416 1.796033 0.000000 14 C 2.942409 4.022696 2.709538 0.000000 15 H 4.023356 5.103564 3.733728 1.081024 0.000000 16 H 2.704874 3.727583 2.096698 1.080819 1.799468 17 S 2.929907 3.313015 2.931534 3.688326 4.441010 18 O 3.404457 4.126034 3.231214 2.887346 3.379308 19 O 3.279184 3.317262 3.095729 4.640350 5.454012 16 17 18 19 16 H 0.000000 17 S 3.398258 0.000000 18 O 2.744884 1.411494 0.000000 19 O 4.077229 1.411177 2.607020 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240541 0.6107673 0.5466702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2809276947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117053823640E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058528 -0.000061972 -0.000127642 2 6 0.000018952 0.000037268 0.000000131 3 6 -0.000338603 -0.000057058 0.000149671 4 6 -0.000122493 -0.000100747 -0.000021172 5 1 0.000024398 -0.000003409 -0.000021645 6 1 0.000013063 0.000009222 -0.000004545 7 1 -0.000040748 -0.000011841 0.000019803 8 1 -0.000006983 -0.000015441 -0.000007037 9 6 -0.000205544 0.000095654 0.000200722 10 6 -0.000353122 0.000067581 0.000246767 11 6 -0.000272989 0.000188302 0.000369100 12 1 -0.000015532 0.000019065 0.000033781 13 1 -0.000033369 0.000020680 0.000037418 14 6 -0.000538764 0.000118319 0.000402952 15 1 -0.000056981 0.000003549 0.000042280 16 1 -0.000049368 0.000016452 0.000041629 17 16 0.001062313 0.000053902 -0.000776347 18 8 0.000945739 0.000140067 -0.000436097 19 8 -0.000088499 -0.000519593 -0.000149768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062313 RMS 0.000276017 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008069970 at pt 95 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.46275 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742908 -1.170895 -0.509265 2 6 0 -1.622567 -1.549441 0.136050 3 6 0 -2.327934 1.186768 -0.057533 4 6 0 -3.107141 0.236976 -0.609743 5 1 0 -3.411765 -1.893933 -0.974568 6 1 0 -1.341096 -2.598903 0.220473 7 1 0 -2.583671 2.244821 -0.126166 8 1 0 -4.023812 0.480450 -1.143625 9 6 0 -0.723326 -0.576249 0.779418 10 6 0 -1.085936 0.860628 0.662884 11 6 0 0.375849 -0.999681 1.428759 12 1 0 0.651316 -2.040673 1.516831 13 1 0 1.048243 -0.347970 1.967648 14 6 0 -0.323265 1.846323 1.166341 15 1 0 -0.566971 2.894827 1.067464 16 1 0 0.607292 1.682196 1.691017 17 16 0 2.151315 -0.137213 -0.763308 18 8 0 1.743975 1.213428 -0.795636 19 8 0 3.232636 -0.841450 -0.192833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.436153 2.832288 0.000000 4 C 1.457691 2.439559 1.346924 0.000000 5 H 1.089339 2.133864 3.392103 2.183269 0.000000 6 H 2.129977 1.089828 3.922046 3.442439 2.492544 7 H 3.440820 3.922869 1.090683 2.130566 4.305208 8 H 2.184049 3.394702 2.134123 1.088391 2.457819 9 C 2.468405 1.472976 2.526556 2.876401 3.469937 10 C 2.871686 2.524670 1.472389 2.468561 3.959588 11 C 3.675853 2.442744 3.781543 4.220904 4.574023 12 H 4.047510 2.705256 4.665933 4.882213 4.768357 13 H 4.602731 3.454202 4.225559 4.924665 5.562222 14 C 4.214965 3.779007 2.439585 3.673478 5.302060 15 H 4.873487 4.661902 2.698902 4.040998 5.932535 16 H 4.919879 4.222993 3.452307 4.602083 6.003904 17 S 5.008638 4.128610 4.723845 5.273989 5.837684 18 O 5.089118 4.453660 4.138350 4.951903 6.022405 19 O 5.992978 4.917561 5.920465 6.444345 6.772510 6 7 8 9 10 6 H 0.000000 7 H 5.012566 0.000000 8 H 4.305827 2.494441 0.000000 9 C 2.187508 3.498486 3.963322 0.000000 10 C 3.497026 2.186733 3.469745 1.486500 0.000000 11 C 2.639198 4.658685 5.307067 1.345036 2.486791 12 H 2.441694 5.615162 5.940615 2.139616 3.487810 13 H 3.718637 4.929241 6.007665 2.145334 2.778099 14 C 4.657326 2.634162 4.571170 2.485682 1.344146 15 H 5.612285 2.431941 4.761080 3.486515 2.137984 16 H 4.928136 3.714962 5.561161 2.775271 2.144540 17 S 4.384595 5.338552 6.217583 3.291856 3.675528 18 O 5.008394 4.498942 5.824579 3.430935 3.203146 19 O 4.917162 6.584751 7.436898 4.082308 4.720104 11 12 13 14 15 11 C 0.000000 12 H 1.080418 0.000000 13 H 1.080390 1.796116 0.000000 14 C 2.942340 4.022610 2.708883 0.000000 15 H 4.023263 5.103462 3.732959 1.080986 0.000000 16 H 2.704591 3.727202 2.095838 1.080814 1.799496 17 S 2.949794 3.327490 2.952847 3.712346 4.464759 18 O 3.423091 4.138911 3.249268 2.919485 3.411556 19 O 3.288742 3.320286 3.111715 4.660034 5.475868 16 17 18 19 16 H 0.000000 17 S 3.423152 0.000000 18 O 2.774028 1.411100 0.000000 19 O 4.100014 1.410902 2.608066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149423 0.6075139 0.5445533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9412432170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118375219701E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054005 -0.000058149 -0.000113858 2 6 0.000018482 0.000035065 0.000002443 3 6 -0.000313749 -0.000055219 0.000135054 4 6 -0.000113649 -0.000095207 -0.000018488 5 1 0.000022727 -0.000002990 -0.000019240 6 1 0.000012255 0.000008937 -0.000003938 7 1 -0.000037642 -0.000011360 0.000017681 8 1 -0.000006385 -0.000014557 -0.000006350 9 6 -0.000191232 0.000088412 0.000186916 10 6 -0.000328658 0.000062370 0.000228438 11 6 -0.000253829 0.000175464 0.000341484 12 1 -0.000014229 0.000017926 0.000030971 13 1 -0.000031719 0.000018920 0.000035222 14 6 -0.000502612 0.000107925 0.000371353 15 1 -0.000052893 0.000003083 0.000038381 16 1 -0.000046611 0.000015171 0.000038627 17 16 0.000993355 0.000052147 -0.000727894 18 8 0.000893527 0.000132898 -0.000393275 19 8 -0.000101144 -0.000480835 -0.000143526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993355 RMS 0.000257788 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008693705 at pt 95 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.73206 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741590 -1.172471 -0.512094 2 6 0 -1.622161 -1.548729 0.136072 3 6 0 -2.335642 1.185636 -0.054097 4 6 0 -3.110225 0.234455 -0.610364 5 1 0 -3.406510 -1.896609 -0.981267 6 1 0 -1.337512 -2.597448 0.219183 7 1 0 -2.594868 2.242945 -0.120892 8 1 0 -4.026410 0.476023 -1.145966 9 6 0 -0.727956 -0.573985 0.784192 10 6 0 -1.094155 0.862145 0.668548 11 6 0 0.369488 -0.995330 1.437528 12 1 0 0.647275 -2.035663 1.525881 13 1 0 1.039572 -0.341931 1.977207 14 6 0 -0.335787 1.849136 1.175739 15 1 0 -0.582678 2.897048 1.078909 16 1 0 0.594065 1.686627 1.702155 17 16 0 2.160219 -0.136427 -0.770429 18 8 0 1.760751 1.216178 -0.802950 19 8 0 3.231609 -0.851238 -0.195030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.436231 2.832309 0.000000 4 C 1.457734 2.439518 1.346907 0.000000 5 H 1.089321 2.133862 3.392144 2.183297 0.000000 6 H 2.129967 1.089836 3.922075 3.442431 2.492591 7 H 3.440877 3.922880 1.090671 2.130542 4.305220 8 H 2.184053 3.394651 2.134110 1.088403 2.457801 9 C 2.468453 1.473020 2.526588 2.876381 3.469990 10 C 2.871866 2.524804 1.472464 2.468633 3.959747 11 C 3.675759 2.442684 3.781440 4.220738 4.573951 12 H 4.047573 2.705368 4.665929 4.882190 4.768469 13 H 4.602564 3.454123 4.225130 4.924283 5.562126 14 C 4.215065 3.779041 2.439703 3.673536 5.302134 15 H 4.873723 4.662017 2.699170 4.041230 5.932748 16 H 4.919749 4.222772 3.452332 4.601990 6.003744 17 S 5.016757 4.137964 4.740648 5.285901 5.842189 18 O 5.105028 4.468844 4.164390 4.972652 6.035049 19 O 5.990228 4.914795 5.929840 6.447487 6.765767 6 7 8 9 10 6 H 0.000000 7 H 5.012585 0.000000 8 H 4.305813 2.494415 0.000000 9 C 2.187509 3.498519 3.963310 0.000000 10 C 3.497132 2.186770 3.469823 1.486588 0.000000 11 C 2.639127 4.658595 5.306905 1.344902 2.486724 12 H 2.441811 5.615144 5.940595 2.139595 3.487820 13 H 3.718674 4.928769 6.007282 2.145062 2.777621 14 C 4.657313 2.634347 4.571264 2.485683 1.344067 15 H 5.612343 2.432341 4.761378 3.486551 2.137951 16 H 4.927829 3.715143 5.561129 2.775025 2.144342 17 S 4.389770 5.356693 6.228202 3.309057 3.695775 18 O 5.018738 4.526684 5.844375 3.452153 3.231274 19 O 4.908940 6.597523 7.439405 4.088264 4.732197 11 12 13 14 15 11 C 0.000000 12 H 1.080400 0.000000 13 H 1.080369 1.796196 0.000000 14 C 2.942267 4.022521 2.708272 0.000000 15 H 4.023163 5.103352 3.732241 1.080949 0.000000 16 H 2.704322 3.726841 2.095036 1.080809 1.799523 17 S 2.969765 3.342026 2.974489 3.736318 4.488374 18 O 3.441819 4.151837 3.267579 2.951494 3.443599 19 O 3.298143 3.323128 3.127785 4.679460 5.497395 16 17 18 19 16 H 0.000000 17 S 3.448193 0.000000 18 O 2.803218 1.410734 0.000000 19 O 4.122706 1.410644 2.609061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059448 0.6042931 0.5424410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6053078577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119607443879E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050033 -0.000054619 -0.000101771 2 6 0.000017327 0.000032698 0.000005187 3 6 -0.000290303 -0.000053471 0.000121710 4 6 -0.000104764 -0.000089755 -0.000016749 5 1 0.000021224 -0.000002583 -0.000017126 6 1 0.000011400 0.000008595 -0.000003278 7 1 -0.000034718 -0.000010885 0.000015769 8 1 -0.000005731 -0.000013685 -0.000005820 9 6 -0.000178482 0.000081087 0.000175180 10 6 -0.000305655 0.000057117 0.000211484 11 6 -0.000237600 0.000162681 0.000318241 12 1 -0.000013237 0.000016770 0.000028686 13 1 -0.000030259 0.000017219 0.000033286 14 6 -0.000467682 0.000098061 0.000341246 15 1 -0.000048966 0.000002667 0.000034740 16 1 -0.000043830 0.000013936 0.000035619 17 16 0.000930882 0.000051962 -0.000684708 18 8 0.000843309 0.000126232 -0.000353248 19 8 -0.000112946 -0.000444026 -0.000138447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930882 RMS 0.000240994 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009416574 at pt 95 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 7.00137 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.740285 -1.174059 -0.514813 2 6 0 -1.621764 -1.548033 0.136178 3 6 0 -2.343279 1.184464 -0.050768 4 6 0 -3.113277 0.231903 -0.610987 5 1 0 -3.401294 -1.899290 -0.987768 6 1 0 -1.333952 -2.595996 0.218023 7 1 0 -2.605942 2.241020 -0.115836 8 1 0 -4.028965 0.471565 -1.148317 9 6 0 -0.732604 -0.571752 0.788999 10 6 0 -1.102355 0.863612 0.674159 11 6 0 0.363093 -0.991023 1.446333 12 1 0 0.643218 -2.030692 1.534915 13 1 0 1.030758 -0.335982 1.986985 14 6 0 -0.348244 1.851895 1.184983 15 1 0 -0.598237 2.899206 1.090010 16 1 0 0.580824 1.691013 1.713270 17 16 0 2.169131 -0.135573 -0.777650 18 8 0 1.777695 1.219027 -0.809985 19 8 0 3.230307 -0.861027 -0.197261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.436305 2.832326 0.000000 4 C 1.457774 2.439476 1.346891 0.000000 5 H 1.089302 2.133861 3.392183 2.183324 0.000000 6 H 2.129959 1.089845 3.922100 3.442423 2.492636 7 H 3.440929 3.922887 1.090659 2.130520 4.305231 8 H 2.184057 3.394602 2.134098 1.088414 2.457784 9 C 2.468497 1.473060 2.526613 2.876357 3.470038 10 C 2.872033 2.524924 1.472534 2.468698 3.959893 11 C 3.675670 2.442627 3.781336 4.220577 4.573883 12 H 4.047629 2.705470 4.665917 4.882161 4.768572 13 H 4.602405 3.454045 4.224727 4.923920 5.562029 14 C 4.215159 3.779068 2.439817 3.673594 5.302202 15 H 4.873942 4.662117 2.699423 4.041451 5.932946 16 H 4.919630 4.222563 3.452362 4.601909 6.003595 17 S 5.024928 4.147410 4.757383 5.297797 5.846749 18 O 5.121145 4.484213 4.190469 4.993558 6.047928 19 O 5.987219 4.911797 5.938884 6.450328 6.758773 6 7 8 9 10 6 H 0.000000 7 H 5.012599 0.000000 8 H 4.305800 2.494390 0.000000 9 C 2.187509 3.498543 3.963294 0.000000 10 C 3.497226 2.186805 3.469894 1.486665 0.000000 11 C 2.639061 4.658502 5.306745 1.344779 2.486657 12 H 2.441920 5.615117 5.940566 2.139576 3.487825 13 H 3.718701 4.928324 6.006917 2.144809 2.777176 14 C 4.657292 2.634530 4.571357 2.485679 1.343997 15 H 5.612386 2.432725 4.761664 3.486576 2.137921 16 H 4.927533 3.715322 5.561105 2.774793 2.144163 17 S 4.395070 5.374710 6.238782 3.326366 3.716011 18 O 5.029270 4.554402 5.864339 3.473506 3.259400 19 O 4.900514 6.609926 7.441595 4.094027 4.744018 11 12 13 14 15 11 C 0.000000 12 H 1.080383 0.000000 13 H 1.080352 1.796273 0.000000 14 C 2.942191 4.022429 2.707704 0.000000 15 H 4.023059 5.103239 3.731572 1.080914 0.000000 16 H 2.704068 3.726499 2.094295 1.080805 1.799547 17 S 2.989928 3.356761 2.996541 3.760204 4.511802 18 O 3.460693 4.164885 3.286184 2.983293 3.475347 19 O 3.307448 3.325895 3.143981 4.698571 5.518530 16 17 18 19 16 H 0.000000 17 S 3.473300 0.000000 18 O 2.832329 1.410393 0.000000 19 O 4.145214 1.410401 2.610007 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970423 0.6011048 0.5403352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2730544034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120756951754E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046514 -0.000051374 -0.000091141 2 6 0.000015659 0.000030208 0.000008176 3 6 -0.000268241 -0.000051826 0.000109531 4 6 -0.000096022 -0.000084449 -0.000015663 5 1 0.000019875 -0.000002190 -0.000015267 6 1 0.000010521 0.000008206 -0.000002601 7 1 -0.000031977 -0.000010421 0.000014049 8 1 -0.000005050 -0.000012831 -0.000005405 9 6 -0.000167117 0.000073703 0.000165224 10 6 -0.000284021 0.000051842 0.000195664 11 6 -0.000224031 0.000150036 0.000298828 12 1 -0.000012518 0.000015600 0.000026859 13 1 -0.000028993 0.000015577 0.000031602 14 6 -0.000433899 0.000088788 0.000312425 15 1 -0.000045181 0.000002315 0.000031304 16 1 -0.000041039 0.000012757 0.000032642 17 16 0.000874337 0.000053030 -0.000646030 18 8 0.000795176 0.000120113 -0.000315683 19 8 -0.000123992 -0.000409084 -0.000134513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874337 RMS 0.000225520 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010251362 at pt 95 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 7.27067 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738991 -1.175663 -0.517432 2 6 0 -1.621391 -1.547363 0.136384 3 6 0 -2.350830 1.183248 -0.047547 4 6 0 -3.116284 0.229323 -0.611627 5 1 0 -3.396110 -1.901973 -0.994095 6 1 0 -1.330445 -2.594562 0.217022 7 1 0 -2.616871 2.239045 -0.110995 8 1 0 -4.031453 0.467086 -1.150701 9 6 0 -0.737285 -0.569568 0.793866 10 6 0 -1.110520 0.865019 0.679714 11 6 0 0.356622 -0.986788 1.455240 12 1 0 0.639080 -2.025792 1.544028 13 1 0 1.021767 -0.330152 1.997032 14 6 0 -0.360595 1.854588 1.194031 15 1 0 -0.613593 2.901291 1.100721 16 1 0 0.567629 1.695336 1.724283 17 16 0 2.178063 -0.134630 -0.784993 18 8 0 1.794787 1.221985 -0.816711 19 8 0 3.228714 -0.870810 -0.199541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.436375 2.832340 0.000000 4 C 1.457810 2.439434 1.346877 0.000000 5 H 1.089284 2.133860 3.392219 2.183348 0.000000 6 H 2.129953 1.089852 3.922121 3.442414 2.492681 7 H 3.440978 3.922890 1.090647 2.130499 4.305242 8 H 2.184059 3.394553 2.134088 1.088424 2.457768 9 C 2.468537 1.473095 2.526631 2.876330 3.470081 10 C 2.872187 2.525032 1.472598 2.468756 3.960026 11 C 3.675585 2.442573 3.781233 4.220419 4.573817 12 H 4.047678 2.705565 4.665899 4.882126 4.768664 13 H 4.602251 3.453969 4.224345 4.923574 5.561933 14 C 4.215245 3.779087 2.439928 3.673651 5.302264 15 H 4.874145 4.662202 2.699663 4.041659 5.933127 16 H 4.919518 4.222361 3.452394 4.601835 6.003453 17 S 5.033165 4.156994 4.774044 5.309673 5.851379 18 O 5.137453 4.499772 4.216545 5.014584 6.061022 19 O 5.983935 4.908572 5.947568 6.452837 6.751511 6 7 8 9 10 6 H 0.000000 7 H 5.012609 0.000000 8 H 4.305787 2.494367 0.000000 9 C 2.187508 3.498560 3.963273 0.000000 10 C 3.497307 2.186838 3.469959 1.486733 0.000000 11 C 2.638999 4.658407 5.306588 1.344664 2.486591 12 H 2.442022 5.615083 5.940529 2.139559 3.487826 13 H 3.718722 4.927904 6.006567 2.144573 2.776762 14 C 4.657263 2.634708 4.571448 2.485671 1.343934 15 H 5.612416 2.433095 4.761935 3.486592 2.137893 16 H 4.927246 3.715496 5.561087 2.774575 2.144000 17 S 4.400560 5.392588 6.249312 3.343834 3.736234 18 O 5.040011 4.582049 5.884429 3.494998 3.287480 19 O 4.891909 6.621926 7.443433 4.099604 4.755538 11 12 13 14 15 11 C 0.000000 12 H 1.080368 0.000000 13 H 1.080337 1.796346 0.000000 14 C 2.942116 4.022338 2.707180 0.000000 15 H 4.022955 5.103123 3.730952 1.080880 0.000000 16 H 2.703830 3.726177 2.093618 1.080800 1.799568 17 S 3.010392 3.371840 3.019091 3.783954 4.534984 18 O 3.479764 4.178134 3.305123 3.014787 3.506695 19 O 3.316724 3.328697 3.160357 4.717306 5.539201 16 17 18 19 16 H 0.000000 17 S 3.498391 0.000000 18 O 2.861228 1.410075 0.000000 19 O 4.167442 1.410170 2.610907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882168 0.5979493 0.5382378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9444171003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121829792757E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043370 -0.000048413 -0.000081772 2 6 0.000013623 0.000027620 0.000011257 3 6 -0.000247546 -0.000050279 0.000098439 4 6 -0.000087568 -0.000079343 -0.000015026 5 1 0.000018661 -0.000001813 -0.000013626 6 1 0.000009639 0.000007778 -0.000001930 7 1 -0.000029412 -0.000009966 0.000012502 8 1 -0.000004374 -0.000012004 -0.000005067 9 6 -0.000156953 0.000066304 0.000156798 10 6 -0.000263708 0.000046581 0.000180837 11 6 -0.000212887 0.000137618 0.000282754 12 1 -0.000012040 0.000014417 0.000025426 13 1 -0.000027916 0.000013994 0.000030154 14 6 -0.000401247 0.000080145 0.000284755 15 1 -0.000041541 0.000002030 0.000028056 16 1 -0.000038249 0.000011645 0.000029727 17 16 0.000823240 0.000055091 -0.000611183 18 8 0.000749262 0.000114557 -0.000280408 19 8 -0.000134355 -0.000375963 -0.000131694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823240 RMS 0.000211283 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011207408 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.53998 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737706 -1.177282 -0.519958 2 6 0 -1.621057 -1.546729 0.136703 3 6 0 -2.358281 1.181989 -0.044436 4 6 0 -3.119232 0.226719 -0.612291 5 1 0 -3.390956 -1.904652 -1.000269 6 1 0 -1.327020 -2.593160 0.216202 7 1 0 -2.627638 2.237022 -0.106366 8 1 0 -4.033858 0.462596 -1.153132 9 6 0 -0.742014 -0.567448 0.798818 10 6 0 -1.118636 0.866357 0.685205 11 6 0 0.350029 -0.982652 1.464313 12 1 0 0.634788 -2.020995 1.553314 13 1 0 1.012558 -0.324469 2.007407 14 6 0 -0.372794 1.857205 1.202839 15 1 0 -0.628684 2.903300 1.110983 16 1 0 0.554545 1.699578 1.735112 17 16 0 2.187027 -0.133577 -0.792478 18 8 0 1.812006 1.225061 -0.823097 19 8 0 3.226816 -0.880575 -0.201887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.436441 2.832351 0.000000 4 C 1.457843 2.439393 1.346865 0.000000 5 H 1.089267 2.133860 3.392254 2.183370 0.000000 6 H 2.129948 1.089860 3.922140 3.442404 2.492725 7 H 3.441024 3.922890 1.090635 2.130480 4.305251 8 H 2.184060 3.394506 2.134078 1.088433 2.457754 9 C 2.468574 1.473127 2.526643 2.876299 3.470119 10 C 2.872328 2.525127 1.472658 2.468809 3.960146 11 C 3.675503 2.442521 3.781129 4.220265 4.573753 12 H 4.047719 2.705652 4.665874 4.882083 4.768747 13 H 4.602103 3.453894 4.223983 4.923243 5.561837 14 C 4.215324 3.779097 2.440036 3.673705 5.302317 15 H 4.874330 4.662273 2.699891 4.041854 5.933291 16 H 4.919410 4.222164 3.452427 4.601767 6.003314 17 S 5.041486 4.166759 4.790626 5.321528 5.856089 18 O 5.153933 4.515525 4.242578 5.035696 6.074316 19 O 5.980362 4.905128 5.955860 6.454987 6.743964 6 7 8 9 10 6 H 0.000000 7 H 5.012616 0.000000 8 H 4.305775 2.494346 0.000000 9 C 2.187506 3.498570 3.963248 0.000000 10 C 3.497377 2.186869 3.470018 1.486791 0.000000 11 C 2.638941 4.658308 5.306432 1.344558 2.486527 12 H 2.442117 5.615040 5.940483 2.139544 3.487823 13 H 3.718737 4.927504 6.006230 2.144353 2.776377 14 C 4.657226 2.634882 4.571534 2.485659 1.343877 15 H 5.612431 2.433451 4.762191 3.486601 2.137867 16 H 4.926965 3.715667 5.561072 2.774369 2.143851 17 S 4.406303 5.410313 6.259784 3.361510 3.756437 18 O 5.050984 4.609578 5.904609 3.516635 3.315465 19 O 4.883151 6.633488 7.444888 4.105006 4.766724 11 12 13 14 15 11 C 0.000000 12 H 1.080354 0.000000 13 H 1.080325 1.796416 0.000000 14 C 2.942045 4.022249 2.706701 0.000000 15 H 4.022852 5.103009 3.730381 1.080848 0.000000 16 H 2.703612 3.725877 2.093009 1.080795 1.799587 17 S 3.031269 3.387408 3.042231 3.807516 4.557852 18 O 3.499088 4.191664 3.324441 3.045878 3.537531 19 O 3.326041 3.331651 3.176975 4.735598 5.559336 16 17 18 19 16 H 0.000000 17 S 3.523374 0.000000 18 O 2.889777 1.409778 0.000000 19 O 4.189295 1.409953 2.611760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794524 0.5948270 0.5361505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6193457704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122831759043E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040535 -0.000045742 -0.000073479 2 6 0.000011338 0.000024970 0.000014300 3 6 -0.000228203 -0.000048830 0.000088345 4 6 -0.000079531 -0.000074479 -0.000014656 5 1 0.000017566 -0.000001454 -0.000012175 6 1 0.000008775 0.000007324 -0.000001285 7 1 -0.000027020 -0.000009524 0.000011119 8 1 -0.000003723 -0.000011211 -0.000004775 9 6 -0.000147829 0.000058944 0.000149691 10 6 -0.000244654 0.000041367 0.000166878 11 6 -0.000203940 0.000125515 0.000269554 12 1 -0.000011773 0.000013232 0.000024335 13 1 -0.000027019 0.000012475 0.000028912 14 6 -0.000369777 0.000072159 0.000258223 15 1 -0.000038047 0.000001814 0.000024980 16 1 -0.000035484 0.000010606 0.000026906 17 16 0.000777148 0.000057911 -0.000579572 18 8 0.000705735 0.000109552 -0.000247362 19 8 -0.000144098 -0.000344629 -0.000129939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777148 RMS 0.000198220 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012297253 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.80928 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736433 -1.178918 -0.522399 2 6 0 -1.620778 -1.546143 0.137149 3 6 0 -2.365618 1.180683 -0.041437 4 6 0 -3.122111 0.224093 -0.612988 5 1 0 -3.385830 -1.907325 -1.006308 6 1 0 -1.323701 -2.591804 0.215579 7 1 0 -2.638222 2.234952 -0.101946 8 1 0 -4.036165 0.458105 -1.155620 9 6 0 -0.746804 -0.565412 0.803877 10 6 0 -1.126683 0.867615 0.690621 11 6 0 0.343267 -0.978644 1.473617 12 1 0 0.630273 -2.016333 1.562868 13 1 0 1.003091 -0.318964 2.018167 14 6 0 -0.384792 1.859735 1.211357 15 1 0 -0.643443 2.905225 1.120735 16 1 0 0.541638 1.703724 1.745675 17 16 0 2.196031 -0.132390 -0.800120 18 8 0 1.829332 1.228264 -0.829114 19 8 0 3.224599 -0.890315 -0.204317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.436503 2.832360 0.000000 4 C 1.457873 2.439353 1.346854 0.000000 5 H 1.089249 2.133860 3.392287 2.183390 0.000000 6 H 2.129945 1.089868 3.922156 3.442394 2.492769 7 H 3.441066 3.922886 1.090622 2.130462 4.305259 8 H 2.184060 3.394460 2.134070 1.088442 2.457741 9 C 2.468607 1.473157 2.526650 2.876266 3.470153 10 C 2.872457 2.525210 1.472712 2.468856 3.960254 11 C 3.675424 2.442473 3.781024 4.220112 4.573691 12 H 4.047754 2.705732 4.665841 4.882033 4.768819 13 H 4.601960 3.453822 4.223637 4.922924 5.561742 14 C 4.215393 3.779099 2.440138 3.673755 5.302359 15 H 4.874497 4.662328 2.700106 4.042036 5.933434 16 H 4.919302 4.221971 3.452460 4.601701 6.003174 17 S 5.049906 4.176746 4.807121 5.333360 5.860895 18 O 5.170571 4.531474 4.268525 5.056862 6.087794 19 O 5.976485 4.901468 5.963731 6.456752 6.736118 6 7 8 9 10 6 H 0.000000 7 H 5.012620 0.000000 8 H 4.305762 2.494326 0.000000 9 C 2.187503 3.498573 3.963220 0.000000 10 C 3.497436 2.186898 3.470071 1.486842 0.000000 11 C 2.638887 4.658205 5.306276 1.344458 2.486465 12 H 2.442206 5.614988 5.940427 2.139529 3.487817 13 H 3.718748 4.927121 6.005902 2.144148 2.776020 14 C 4.657179 2.635052 4.571616 2.485644 1.343827 15 H 5.612431 2.433794 4.762432 3.486603 2.137844 16 H 4.926687 3.715833 5.561058 2.774175 2.143715 17 S 4.412355 5.427869 6.270195 3.379438 3.776606 18 O 5.062205 4.636942 5.924847 3.538419 3.343305 19 O 4.874261 6.644580 7.445933 4.110239 4.777540 11 12 13 14 15 11 C 0.000000 12 H 1.080341 0.000000 13 H 1.080315 1.796483 0.000000 14 C 2.941979 4.022166 2.706268 0.000000 15 H 4.022756 5.102898 3.729860 1.080816 0.000000 16 H 2.703417 3.725601 2.092477 1.080790 1.799603 17 S 3.052664 3.403609 3.066050 3.830829 4.580329 18 O 3.518721 4.205559 3.344188 3.076462 3.567734 19 O 3.335467 3.334874 3.193897 4.753379 5.578856 16 17 18 19 16 H 0.000000 17 S 3.548156 0.000000 18 O 2.917834 1.409499 0.000000 19 O 4.210675 1.409746 2.612569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707361 0.5917387 0.5340751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2978212224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123768478218E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037955 -0.000043345 -0.000066125 2 6 0.000008926 0.000022299 0.000017238 3 6 -0.000210194 -0.000047470 0.000079193 4 6 -0.000072002 -0.000069912 -0.000014433 5 1 0.000016580 -0.000001117 -0.000010895 6 1 0.000007940 0.000006853 -0.000000677 7 1 -0.000024799 -0.000009091 0.000009880 8 1 -0.000003113 -0.000010459 -0.000004521 9 6 -0.000139618 0.000051672 0.000143707 10 6 -0.000226841 0.000036227 0.000153737 11 6 -0.000196950 0.000113831 0.000258791 12 1 -0.000011683 0.000012053 0.000023522 13 1 -0.000026299 0.000011021 0.000027853 14 6 -0.000339563 0.000064846 0.000232863 15 1 -0.000034706 0.000001664 0.000022072 16 1 -0.000032761 0.000009645 0.000024200 17 16 0.000735632 0.000061298 -0.000550664 18 8 0.000664757 0.000105051 -0.000216560 19 8 -0.000153261 -0.000315065 -0.000129180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735632 RMS 0.000186282 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 = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013522530 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 8.07858 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735170 -1.180574 -0.524757 2 6 0 -1.620565 -1.545615 0.137730 3 6 0 -2.372826 1.179329 -0.038551 4 6 0 -3.124911 0.221448 -0.613721 5 1 0 -3.380733 -1.909989 -1.012227 6 1 0 -1.320512 -2.590507 0.215169 7 1 0 -2.648601 2.232835 -0.097733 8 1 0 -4.038366 0.453620 -1.158167 9 6 0 -0.751668 -0.563475 0.809063 10 6 0 -1.134643 0.868784 0.695951 11 6 0 0.336294 -0.974793 1.483211 12 1 0 0.625465 -2.011841 1.572776 13 1 0 0.993322 -0.313669 2.029371 14 6 0 -0.396538 1.862167 1.219533 15 1 0 -0.657800 2.907063 1.129910 16 1 0 0.528975 1.707758 1.755890 17 16 0 2.205084 -0.131050 -0.807930 18 8 0 1.846743 1.231604 -0.834732 19 8 0 3.222051 -0.900017 -0.206849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.436562 2.832366 0.000000 4 C 1.457901 2.439313 1.346845 0.000000 5 H 1.089231 2.133860 3.392317 2.183409 0.000000 6 H 2.129944 1.089875 3.922169 3.442384 2.492812 7 H 3.441106 3.922880 1.090610 2.130445 4.305266 8 H 2.184059 3.394414 2.134062 1.088450 2.457728 9 C 2.468637 1.473183 2.526651 2.876230 3.470184 10 C 2.872574 2.525283 1.472762 2.468897 3.960350 11 C 3.675347 2.442428 3.780916 4.219959 4.573630 12 H 4.047780 2.705804 4.665800 4.881974 4.768882 13 H 4.601820 3.453752 4.223304 4.922614 5.561646 14 C 4.215451 3.779090 2.440236 3.673799 5.302390 15 H 4.874645 4.662368 2.700310 4.042204 5.933557 16 H 4.919193 4.221777 3.452492 4.601637 6.003031 17 S 5.058438 4.186987 4.823515 5.345168 5.865809 18 O 5.187351 4.547621 4.294345 5.078051 6.101444 19 O 5.972291 4.897598 5.971152 6.458108 6.727959 6 7 8 9 10 6 H 0.000000 7 H 5.012620 0.000000 8 H 4.305751 2.494309 0.000000 9 C 2.187499 3.498569 3.963187 0.000000 10 C 3.497484 2.186925 3.470118 1.486886 0.000000 11 C 2.638839 4.658096 5.306118 1.344366 2.486405 12 H 2.442290 5.614925 5.940359 2.139514 3.487808 13 H 3.718757 4.926749 6.005582 2.143956 2.775687 14 C 4.657122 2.635217 4.571692 2.485628 1.343781 15 H 5.612416 2.434128 4.762657 3.486601 2.137822 16 H 4.926410 3.715994 5.561043 2.773992 2.143589 17 S 4.418766 5.445236 6.280539 3.397653 3.796723 18 O 5.073690 4.664091 5.945113 3.560353 3.370948 19 O 4.865259 6.655165 7.446542 4.115311 4.787952 11 12 13 14 15 11 C 0.000000 12 H 1.080329 0.000000 13 H 1.080306 1.796548 0.000000 14 C 2.941923 4.022091 2.705885 0.000000 15 H 4.022667 5.102795 3.729390 1.080785 0.000000 16 H 2.703250 3.725354 2.092027 1.080785 1.799616 17 S 3.074672 3.420575 3.090630 3.853825 4.602332 18 O 3.538715 4.219899 3.364414 3.106432 3.597181 19 O 3.345069 3.338484 3.211186 4.770578 5.597680 16 17 18 19 16 H 0.000000 17 S 3.572637 0.000000 18 O 2.945260 1.409239 0.000000 19 O 4.231488 1.409549 2.613335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620581 0.5886856 0.5320136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9798691505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000479 0.000096 0.000391 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124645447735E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035599 -0.000041227 -0.000059580 2 6 0.000006467 0.000019637 0.000019989 3 6 -0.000193503 -0.000046196 0.000070925 4 6 -0.000065040 -0.000065664 -0.000014277 5 1 0.000015687 -0.000000807 -0.000009754 6 1 0.000007145 0.000006372 -0.000000118 7 1 -0.000022746 -0.000008671 0.000008776 8 1 -0.000002555 -0.000009750 -0.000004286 9 6 -0.000132150 0.000044556 0.000138696 10 6 -0.000210232 0.000031219 0.000141375 11 6 -0.000191682 0.000102668 0.000250021 12 1 -0.000011745 0.000010892 0.000022941 13 1 -0.000025740 0.000009639 0.000026940 14 6 -0.000310715 0.000058188 0.000208742 15 1 -0.000031529 0.000001572 0.000019331 16 1 -0.000030107 0.000008763 0.000021637 17 16 0.000698257 0.000065074 -0.000523991 18 8 0.000626469 0.000100982 -0.000188051 19 8 -0.000161881 -0.000287246 -0.000129316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698257 RMS 0.000175418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014889437 at pt 143 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.34787 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.733921 -1.182251 -0.527037 2 6 0 -1.620430 -1.545157 0.138454 3 6 0 -2.379889 1.177926 -0.035780 4 6 0 -3.127626 0.218785 -0.614490 5 1 0 -3.375666 -1.912641 -1.018035 6 1 0 -1.317472 -2.589285 0.214978 7 1 0 -2.658756 2.230674 -0.093725 8 1 0 -4.040452 0.449150 -1.160770 9 6 0 -0.756616 -0.561655 0.814390 10 6 0 -1.142495 0.869855 0.701180 11 6 0 0.329068 -0.971126 1.493147 12 1 0 0.620298 -2.007551 1.583117 13 1 0 0.983214 -0.308614 2.041068 14 6 0 -0.407981 1.864494 1.227316 15 1 0 -0.671685 2.908809 1.138443 16 1 0 0.516623 1.711666 1.765680 17 16 0 2.214189 -0.129537 -0.815911 18 8 0 1.864219 1.235092 -0.839927 19 8 0 3.219159 -0.909668 -0.209502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.436618 2.832369 0.000000 4 C 1.457928 2.439273 1.346837 0.000000 5 H 1.089213 2.133861 3.392345 2.183426 0.000000 6 H 2.129944 1.089882 3.922179 3.442373 2.492856 7 H 3.441142 3.922872 1.090597 2.130430 4.305272 8 H 2.184057 3.394370 2.134054 1.088458 2.457716 9 C 2.468663 1.473207 2.526648 2.876191 3.470211 10 C 2.872680 2.525345 1.472808 2.468932 3.960434 11 C 3.675271 2.442385 3.780805 4.219805 4.573569 12 H 4.047797 2.705869 4.665750 4.881904 4.768934 13 H 4.601684 3.453685 4.222980 4.922311 5.561551 14 C 4.215496 3.779071 2.440330 3.673838 5.302406 15 H 4.874773 4.662393 2.700503 4.042357 5.933657 16 H 4.919079 4.221582 3.452523 4.601571 6.002881 17 S 5.067094 4.197511 4.839795 5.356947 5.870842 18 O 5.204261 4.563967 4.319997 5.099237 6.115254 19 O 5.967772 4.893521 5.978091 6.459033 6.719479 6 7 8 9 10 6 H 0.000000 7 H 5.012618 0.000000 8 H 4.305739 2.494293 0.000000 9 C 2.187495 3.498558 3.963150 0.000000 10 C 3.497522 2.186950 3.470160 1.486923 0.000000 11 C 2.638796 4.657980 5.305955 1.344279 2.486347 12 H 2.442370 5.614851 5.940277 2.139498 3.487796 13 H 3.718766 4.926385 6.005264 2.143777 2.775379 14 C 4.657054 2.635380 4.571762 2.485610 1.343740 15 H 5.612385 2.434452 4.762867 3.486595 2.137801 16 H 4.926130 3.716152 5.561024 2.773821 2.143473 17 S 4.425576 5.462393 6.290814 3.416180 3.816762 18 O 5.085454 4.690981 5.965382 3.582435 3.398343 19 O 4.856163 6.665211 7.446694 4.120226 4.797924 11 12 13 14 15 11 C 0.000000 12 H 1.080318 0.000000 13 H 1.080300 1.796612 0.000000 14 C 2.941879 4.022026 2.705553 0.000000 15 H 4.022588 5.102701 3.728972 1.080755 0.000000 16 H 2.703114 3.725139 2.091669 1.080779 1.799626 17 S 3.097370 3.438424 3.116038 3.876430 4.623777 18 O 3.559118 4.234763 3.385163 3.135687 3.625753 19 O 3.354910 3.342590 3.228898 4.787126 5.615727 16 17 18 19 16 H 0.000000 17 S 3.596717 0.000000 18 O 2.971922 1.408996 0.000000 19 O 4.251640 1.409363 2.614058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534124 0.5856696 0.5299682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6655722662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125468012758E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033440 -0.000039369 -0.000053736 2 6 0.000004042 0.000017021 0.000022530 3 6 -0.000178079 -0.000044991 0.000063457 4 6 -0.000058688 -0.000061765 -0.000014114 5 1 0.000014880 -0.000000525 -0.000008743 6 1 0.000006400 0.000005894 0.000000388 7 1 -0.000020852 -0.000008259 0.000007793 8 1 -0.000002058 -0.000009093 -0.000004065 9 6 -0.000125310 0.000037656 0.000134507 10 6 -0.000194796 0.000026377 0.000129806 11 6 -0.000187871 0.000092119 0.000242795 12 1 -0.000011921 0.000009771 0.000022534 13 1 -0.000025324 0.000008334 0.000026147 14 6 -0.000283339 0.000052169 0.000185923 15 1 -0.000028527 0.000001520 0.000016763 16 1 -0.000027544 0.000007959 0.000019235 17 16 0.000664484 0.000069054 -0.000499081 18 8 0.000590995 0.000097291 -0.000161884 19 8 -0.000169931 -0.000261163 -0.000130253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664484 RMS 0.000165564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016394254 at pt 143 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.61716 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.732688 -1.183950 -0.529239 2 6 0 -1.620383 -1.544777 0.139324 3 6 0 -2.386794 1.176473 -0.033127 4 6 0 -3.130251 0.216107 -0.615294 5 1 0 -3.370633 -1.915278 -1.023741 6 1 0 -1.314597 -2.588149 0.215013 7 1 0 -2.668666 2.228469 -0.089922 8 1 0 -4.042422 0.444701 -1.163422 9 6 0 -0.761655 -0.559967 0.819868 10 6 0 -1.150218 0.870821 0.706293 11 6 0 0.321556 -0.967669 1.503464 12 1 0 0.614717 -2.003493 1.593954 13 1 0 0.972734 -0.303827 2.053298 14 6 0 -0.419070 1.866708 1.234658 15 1 0 -0.685030 2.910461 1.146274 16 1 0 0.504644 1.715436 1.774974 17 16 0 2.223343 -0.127833 -0.824058 18 8 0 1.881741 1.238735 -0.844681 19 8 0 3.215914 -0.919258 -0.212296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.436671 2.832371 0.000000 4 C 1.457952 2.439235 1.346829 0.000000 5 H 1.089195 2.133862 3.392370 2.183441 0.000000 6 H 2.129946 1.089889 3.922188 3.442363 2.492900 7 H 3.441177 3.922861 1.090584 2.130416 4.305277 8 H 2.184055 3.394325 2.134048 1.088464 2.457705 9 C 2.468687 1.473230 2.526638 2.876149 3.470235 10 C 2.872775 2.525396 1.472850 2.468963 3.960506 11 C 3.675196 2.442347 3.780690 4.219649 4.573509 12 H 4.047804 2.705927 4.665688 4.881823 4.768975 13 H 4.601550 3.453622 4.222663 4.922012 5.561454 14 C 4.215528 3.779040 2.440419 3.673869 5.302406 15 H 4.874879 4.662401 2.700686 4.042496 5.933733 16 H 4.918959 4.221384 3.452553 4.601503 6.002721 17 S 5.075879 4.208333 4.855940 5.368691 5.876002 18 O 5.221290 4.580511 4.345445 5.120396 6.129216 19 O 5.962918 4.889242 5.984524 6.459511 6.710671 6 7 8 9 10 6 H 0.000000 7 H 5.012614 0.000000 8 H 4.305728 2.494280 0.000000 9 C 2.187491 3.498540 3.963109 0.000000 10 C 3.497549 2.186973 3.470196 1.486955 0.000000 11 C 2.638760 4.657854 5.305787 1.344198 2.486291 12 H 2.442448 5.614762 5.940179 2.139480 3.487781 13 H 3.718776 4.926023 6.004945 2.143609 2.775093 14 C 4.656973 2.635540 4.571824 2.485592 1.343703 15 H 5.612336 2.434771 4.763061 3.486586 2.137783 16 H 4.925846 3.716307 5.561002 2.773662 2.143366 17 S 4.432814 5.479313 6.301014 3.435032 3.836691 18 O 5.097506 4.717567 5.985632 3.604663 3.425442 19 O 4.846991 6.674687 7.446373 4.124986 4.807421 11 12 13 14 15 11 C 0.000000 12 H 1.080307 0.000000 13 H 1.080294 1.796674 0.000000 14 C 2.941849 4.021973 2.705274 0.000000 15 H 4.022523 5.102618 3.728609 1.080725 0.000000 16 H 2.703015 3.724959 2.091410 1.080774 1.799632 17 S 3.120814 3.457247 3.142320 3.898571 4.644575 18 O 3.579970 4.250216 3.406475 3.164132 3.653339 19 O 3.365039 3.347287 3.247080 4.802956 5.632923 16 17 18 19 16 H 0.000000 17 S 3.620295 0.000000 18 O 2.997705 1.408768 0.000000 19 O 4.271047 1.409185 2.614739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447976 0.5826932 0.5279412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3550684623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126241293016E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031468 -0.000037756 -0.000048503 2 6 0.000001718 0.000014484 0.000024838 3 6 -0.000163904 -0.000043848 0.000056764 4 6 -0.000052942 -0.000058229 -0.000013932 5 1 0.000014145 -0.000000276 -0.000007843 6 1 0.000005708 0.000005422 0.000000842 7 1 -0.000019118 -0.000007858 0.000006923 8 1 -0.000001624 -0.000008487 -0.000003853 9 6 -0.000118958 0.000031040 0.000130991 10 6 -0.000180465 0.000021762 0.000119002 11 6 -0.000185210 0.000082291 0.000236683 12 1 -0.000012191 0.000008703 0.000022248 13 1 -0.000025030 0.000007108 0.000025408 14 6 -0.000257541 0.000046748 0.000164497 15 1 -0.000025707 0.000001498 0.000014369 16 1 -0.000025095 0.000007226 0.000016999 17 16 0.000633807 0.000073140 -0.000475453 18 8 0.000558384 0.000093794 -0.000138090 19 8 -0.000177444 -0.000236763 -0.000131890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633807 RMS 0.000156644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018041579 at pt 191 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.88645 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.731473 -1.185675 -0.531362 2 6 0 -1.620429 -1.544485 0.140344 3 6 0 -2.393528 1.174968 -0.030593 4 6 0 -3.132782 0.213416 -0.616130 5 1 0 -3.365638 -1.917899 -1.029347 6 1 0 -1.311899 -2.587111 0.215275 7 1 0 -2.678316 2.226222 -0.086321 8 1 0 -4.044275 0.440281 -1.166111 9 6 0 -0.766788 -0.558423 0.825503 10 6 0 -1.157791 0.871675 0.711276 11 6 0 0.313734 -0.964441 1.514189 12 1 0 0.608679 -1.999691 1.605332 13 1 0 0.961859 -0.299329 2.066083 14 6 0 -0.429760 1.868802 1.241518 15 1 0 -0.697776 2.912018 1.153352 16 1 0 0.493094 1.719057 1.783712 17 16 0 2.232541 -0.125927 -0.832357 18 8 0 1.899295 1.242539 -0.848983 19 8 0 3.212308 -0.928772 -0.215248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.436721 2.832371 0.000000 4 C 1.457974 2.439197 1.346822 0.000000 5 H 1.089177 2.133863 3.392394 2.183455 0.000000 6 H 2.129949 1.089896 3.922194 3.442354 2.492945 7 H 3.441210 3.922847 1.090570 2.130404 4.305282 8 H 2.184052 3.394282 2.134041 1.088470 2.457695 9 C 2.468708 1.473250 2.526624 2.876103 3.470255 10 C 2.872858 2.525437 1.472889 2.468987 3.960566 11 C 3.675121 2.442312 3.780567 4.219488 4.573449 12 H 4.047802 2.705980 4.665614 4.881728 4.769006 13 H 4.601417 3.453563 4.222348 4.921713 5.561357 14 C 4.215545 3.778996 2.440503 3.673892 5.302388 15 H 4.874964 4.662392 2.700860 4.042619 5.933782 16 H 4.918828 4.221179 3.452582 4.601431 6.002547 17 S 5.084791 4.219459 4.871926 5.380389 5.881290 18 O 5.238427 4.597253 4.370659 5.141508 6.143324 19 O 5.957724 4.884762 5.990428 6.459525 6.701531 6 7 8 9 10 6 H 0.000000 7 H 5.012606 0.000000 8 H 4.305718 2.494269 0.000000 9 C 2.187486 3.498515 3.963062 0.000000 10 C 3.497566 2.186996 3.470227 1.486981 0.000000 11 C 2.638734 4.657716 5.305610 1.344123 2.486238 12 H 2.442527 5.614656 5.940062 2.139461 3.487764 13 H 3.718791 4.925659 6.004621 2.143453 2.774828 14 C 4.656877 2.635698 4.571878 2.485574 1.343669 15 H 5.612268 2.435086 4.763239 3.486576 2.137766 16 H 4.925553 3.716460 5.560975 2.773515 2.143268 17 S 4.440496 5.495970 6.311133 3.454203 3.856470 18 O 5.109856 4.743817 6.005848 3.627033 3.452206 19 O 4.837756 6.683566 7.445565 4.129591 4.816412 11 12 13 14 15 11 C 0.000000 12 H 1.080297 0.000000 13 H 1.080290 1.796736 0.000000 14 C 2.941836 4.021934 2.705051 0.000000 15 H 4.022473 5.102548 3.728299 1.080697 0.000000 16 H 2.702957 3.724818 2.091257 1.080767 1.799634 17 S 3.145029 3.477103 3.169488 3.920172 4.664644 18 O 3.601299 4.266311 3.428375 3.191692 3.679849 19 O 3.375494 3.352651 3.265760 4.818013 5.649203 16 17 18 19 16 H 0.000000 17 S 3.643275 0.000000 18 O 3.022508 1.408555 0.000000 19 O 4.289635 1.409017 2.615381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362168 0.5797592 0.5259352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0485540862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126970072812E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029666 -0.000036370 -0.000043780 2 6 -0.000000455 0.000012055 0.000026892 3 6 -0.000150920 -0.000042757 0.000050775 4 6 -0.000047788 -0.000055060 -0.000013697 5 1 0.000013472 -0.000000060 -0.000007035 6 1 0.000005074 0.000004964 0.000001243 7 1 -0.000017534 -0.000007470 0.000006151 8 1 -0.000001251 -0.000007935 -0.000003650 9 6 -0.000112959 0.000024791 0.000127988 10 6 -0.000167176 0.000017429 0.000108966 11 6 -0.000183376 0.000073260 0.000231228 12 1 -0.000012514 0.000007711 0.000022027 13 1 -0.000024825 0.000005968 0.000024693 14 6 -0.000233414 0.000041872 0.000144508 15 1 -0.000023075 0.000001483 0.000012155 16 1 -0.000022778 0.000006563 0.000014935 17 16 0.000605601 0.000077155 -0.000452661 18 8 0.000528616 0.000090412 -0.000116645 19 8 -0.000184364 -0.000214012 -0.000134093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605601 RMS 0.000148556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019813980 at pt 191 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.15573 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.730280 -1.187426 -0.533407 2 6 0 -1.620573 -1.544288 0.141512 3 6 0 -2.400083 1.173412 -0.028178 4 6 0 -3.135217 0.210712 -0.616992 5 1 0 -3.360687 -1.920505 -1.034854 6 1 0 -1.309384 -2.586178 0.215763 7 1 0 -2.687692 2.223935 -0.082918 8 1 0 -4.046013 0.435890 -1.168827 9 6 0 -0.772014 -0.557032 0.831291 10 6 0 -1.165199 0.872415 0.716116 11 6 0 0.305590 -0.961455 1.525329 12 1 0 0.602156 -1.996161 1.617273 13 1 0 0.950580 -0.295133 2.079425 14 6 0 -0.440016 1.870773 1.247862 15 1 0 -0.709877 2.913479 1.159641 16 1 0 0.482019 1.722523 1.791846 17 16 0 2.241769 -0.123809 -0.840785 18 8 0 1.916871 1.246508 -0.852833 19 8 0 3.208336 -0.938200 -0.218378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.436769 2.832370 0.000000 4 C 1.457996 2.439160 1.346816 0.000000 5 H 1.089159 2.133864 3.392415 2.183468 0.000000 6 H 2.129955 1.089902 3.922199 3.442345 2.492991 7 H 3.441241 3.922832 1.090557 2.130394 4.305286 8 H 2.184049 3.394239 2.134035 1.088475 2.457686 9 C 2.468725 1.473269 2.526604 2.876053 3.470271 10 C 2.872931 2.525468 1.472925 2.469007 3.960614 11 C 3.675046 2.442282 3.780437 4.219320 4.573390 12 H 4.047790 2.706027 4.665526 4.881617 4.769028 13 H 4.601284 3.453508 4.222032 4.921410 5.561258 14 C 4.215544 3.778937 2.440584 3.673907 5.302349 15 H 4.875025 4.662364 2.701026 4.042728 5.933802 16 H 4.918686 4.220965 3.452610 4.601354 6.002356 17 S 5.093823 4.230881 4.887730 5.392028 5.886705 18 O 5.255671 4.614192 4.395621 5.162565 6.157574 19 O 5.952186 4.880084 5.995785 6.459068 6.692057 6 7 8 9 10 6 H 0.000000 7 H 5.012597 0.000000 8 H 4.305708 2.494261 0.000000 9 C 2.187482 3.498482 3.963008 0.000000 10 C 3.497572 2.187017 3.470252 1.487004 0.000000 11 C 2.638717 4.657564 5.305422 1.344052 2.486187 12 H 2.442609 5.614531 5.939925 2.139440 3.487745 13 H 3.718812 4.925287 6.004289 2.143306 2.774582 14 C 4.656763 2.635858 4.571925 2.485556 1.343638 15 H 5.612179 2.435401 4.763404 3.486563 2.137750 16 H 4.925248 3.716614 5.560943 2.773380 2.143177 17 S 4.448623 5.512336 6.321162 3.473674 3.876060 18 O 5.122509 4.769710 6.026022 3.649539 3.478606 19 O 4.828469 6.691830 7.444264 4.134040 4.824875 11 12 13 14 15 11 C 0.000000 12 H 1.080288 0.000000 13 H 1.080287 1.796798 0.000000 14 C 2.941841 4.021911 2.704885 0.000000 15 H 4.022439 5.102493 3.728044 1.080669 0.000000 16 H 2.702942 3.724718 2.091217 1.080761 1.799632 17 S 3.170006 3.498012 3.197522 3.941164 4.683913 18 O 3.623118 4.283083 3.450871 3.218313 3.705219 19 O 3.386295 3.358731 3.284949 4.832252 5.664518 16 17 18 19 16 H 0.000000 17 S 3.665571 0.000000 18 O 3.046262 1.408358 0.000000 19 O 4.307349 1.408857 2.615983 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276781 0.5768711 0.5239524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7462666407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000056 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) = -0.127658672995E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028019 -0.000035191 -0.000039481 2 6 -0.000002426 0.000009757 0.000028694 3 6 -0.000139050 -0.000041710 0.000045421 4 6 -0.000043203 -0.000052235 -0.000013392 5 1 0.000012852 0.000000120 -0.000006306 6 1 0.000004497 0.000004527 0.000001594 7 1 -0.000016094 -0.000007098 0.000005469 8 1 -0.000000939 -0.000007437 -0.000003450 9 6 -0.000107191 0.000018980 0.000125311 10 6 -0.000154848 0.000013430 0.000099681 11 6 -0.000182008 0.000065091 0.000225991 12 1 -0.000012858 0.000006812 0.000021820 13 1 -0.000024668 0.000004923 0.000023959 14 6 -0.000211020 0.000037488 0.000125975 15 1 -0.000020642 0.000001456 0.000010124 16 1 -0.000020605 0.000005964 0.000013039 17 16 0.000579219 0.000080957 -0.000430233 18 8 0.000501600 0.000087033 -0.000097483 19 8 -0.000190637 -0.000192866 -0.000136734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579219 RMS 0.000141178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021695926 at pt 191 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.42502 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.729109 -1.189209 -0.535370 2 6 0 -1.620813 -1.544189 0.142828 3 6 0 -2.406452 1.171804 -0.025881 4 6 0 -3.137557 0.207994 -0.617873 5 1 0 -3.355784 -1.923099 -1.040255 6 1 0 -1.307054 -2.585358 0.216473 7 1 0 -2.696789 2.221608 -0.079710 8 1 0 -4.047643 0.431529 -1.171554 9 6 0 -0.777330 -0.555798 0.837226 10 6 0 -1.172428 0.873039 0.720800 11 6 0 0.297125 -0.958715 1.536872 12 1 0 0.595141 -1.992911 1.629775 13 1 0 0.938903 -0.291242 2.093303 14 6 0 -0.449810 1.872620 1.253668 15 1 0 -0.721302 2.914847 1.165119 16 1 0 0.471451 1.725832 1.799341 17 16 0 2.251011 -0.121475 -0.849313 18 8 0 1.934469 1.250643 -0.856235 19 8 0 3.203995 -0.947537 -0.221702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.436815 2.832368 0.000000 4 C 1.458016 2.439123 1.346811 0.000000 5 H 1.089140 2.133866 3.392434 2.183480 0.000000 6 H 2.129962 1.089909 3.922203 3.442338 2.493040 7 H 3.441271 3.922815 1.090543 2.130385 4.305290 8 H 2.184045 3.394196 2.134030 1.088479 2.457678 9 C 2.468738 1.473286 2.526578 2.875998 3.470285 10 C 2.872992 2.525489 1.472958 2.469021 3.960650 11 C 3.674970 2.442258 3.780295 4.219144 4.573332 12 H 4.047768 2.706070 4.665423 4.881489 4.769040 13 H 4.601149 3.453459 4.221711 4.921102 5.561158 14 C 4.215525 3.778862 2.440663 3.673912 5.302288 15 H 4.875062 4.662318 2.701187 4.042822 5.933793 16 H 4.918528 4.220740 3.452638 4.601272 6.002144 17 S 5.102961 4.242580 4.903323 5.403590 5.892238 18 O 5.273025 4.631333 4.420328 5.183569 6.171975 19 O 5.946302 4.875208 6.000588 6.458133 6.682249 6 7 8 9 10 6 H 0.000000 7 H 5.012586 0.000000 8 H 4.305700 2.494257 0.000000 9 C 2.187478 3.498440 3.962948 0.000000 10 C 3.497568 2.187037 3.470273 1.487022 0.000000 11 C 2.638714 4.657394 5.305220 1.343987 2.486139 12 H 2.442696 5.614385 5.939764 2.139417 3.487722 13 H 3.718842 4.924902 6.003943 2.143169 2.774353 14 C 4.656631 2.636020 4.571963 2.485539 1.343610 15 H 5.612067 2.435719 4.763556 3.486550 2.137736 16 H 4.924928 3.716769 5.560904 2.773257 2.143093 17 S 4.457180 5.528387 6.331090 3.493408 3.895414 18 O 5.135473 4.795239 6.046160 3.672178 3.504630 19 O 4.819131 6.699470 7.442466 4.138325 4.832793 11 12 13 14 15 11 C 0.000000 12 H 1.080280 0.000000 13 H 1.080285 1.796860 0.000000 14 C 2.941866 4.021904 2.704776 0.000000 15 H 4.022423 5.102452 3.727843 1.080642 0.000000 16 H 2.702975 3.724661 2.091294 1.080754 1.799627 17 S 3.195704 3.519951 3.226365 3.961487 4.702323 18 O 3.645425 4.300545 3.473950 3.243969 3.729420 19 O 3.397441 3.365546 3.304635 4.845647 5.678842 16 17 18 19 16 H 0.000000 17 S 3.687105 0.000000 18 O 3.068927 1.408174 0.000000 19 O 4.324154 1.408705 2.616547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191940 0.5740320 0.5219948 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4484641021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128310830859E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026503 -0.000034198 -0.000035516 2 6 -0.000004153 0.000007615 0.000030227 3 6 -0.000128223 -0.000040700 0.000040634 4 6 -0.000039143 -0.000049741 -0.000013005 5 1 0.000012274 0.000000263 -0.000005638 6 1 0.000003980 0.000004115 0.000001898 7 1 -0.000014786 -0.000006745 0.000004866 8 1 -0.000000684 -0.000006992 -0.000003253 9 6 -0.000101552 0.000013683 0.000122773 10 6 -0.000143387 0.000009818 0.000091103 11 6 -0.000180724 0.000057825 0.000220559 12 1 -0.000013183 0.000006022 0.000021576 13 1 -0.000024519 0.000003977 0.000023171 14 6 -0.000190388 0.000033540 0.000108898 15 1 -0.000018406 0.000001401 0.000008275 16 1 -0.000018587 0.000005424 0.000011306 17 16 0.000553992 0.000084403 -0.000407721 18 8 0.000477199 0.000083521 -0.000080465 19 8 -0.000196211 -0.000173231 -0.000139692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553992 RMS 0.000134375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023675005 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.69430 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727962 -1.191026 -0.537246 2 6 0 -1.621148 -1.544192 0.144286 3 6 0 -2.412636 1.170143 -0.023701 4 6 0 -3.139807 0.205257 -0.618768 5 1 0 -3.350934 -1.925687 -1.045543 6 1 0 -1.304904 -2.584653 0.217400 7 1 0 -2.705610 2.219244 -0.076691 8 1 0 -4.049175 0.427191 -1.174278 9 6 0 -0.782725 -0.554720 0.843291 10 6 0 -1.179470 0.873549 0.725319 11 6 0 0.288353 -0.956217 1.548789 12 1 0 0.587645 -1.989936 1.642811 13 1 0 0.926847 -0.287647 2.107673 14 6 0 -0.459132 1.874346 1.258924 15 1 0 -0.732041 2.916126 1.169783 16 1 0 0.461408 1.728986 1.806180 17 16 0 2.260244 -0.118928 -0.857900 18 8 0 1.952102 1.254944 -0.859202 19 8 0 3.199282 -0.956780 -0.225241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.436858 2.832365 0.000000 4 C 1.458036 2.439088 1.346806 0.000000 5 H 1.089122 2.133868 3.392452 2.183492 0.000000 6 H 2.129972 1.089915 3.922206 3.442331 2.493090 7 H 3.441300 3.922797 1.090529 2.130379 4.305295 8 H 2.184042 3.394154 2.134025 1.088483 2.457672 9 C 2.468748 1.473301 2.526546 2.875937 3.470294 10 C 2.873042 2.525501 1.472989 2.469029 3.960673 11 C 3.674893 2.442240 3.780142 4.218958 4.573274 12 H 4.047735 2.706110 4.665303 4.881343 4.769044 13 H 4.601013 3.453415 4.221381 4.920784 5.561057 14 C 4.215486 3.778770 2.440739 3.673909 5.302202 15 H 4.875074 4.662252 2.701344 4.042902 5.933753 16 H 4.918353 4.220501 3.452666 4.601182 6.001909 17 S 5.112183 4.254522 4.918679 5.415056 5.897873 18 O 5.290503 4.648684 4.444794 5.204535 6.186544 19 O 5.940071 4.870128 6.004835 6.456721 6.672106 6 7 8 9 10 6 H 0.000000 7 H 5.012573 0.000000 8 H 4.305693 2.494256 0.000000 9 C 2.187474 3.498389 3.962881 0.000000 10 C 3.497554 2.187056 3.470289 1.487036 0.000000 11 C 2.638725 4.657204 5.305003 1.343926 2.486092 12 H 2.442792 5.614215 5.939578 2.139391 3.487698 13 H 3.718882 4.924499 6.003581 2.143042 2.774140 14 C 4.656477 2.636188 4.571995 2.485523 1.343583 15 H 5.611932 2.436045 4.763695 3.486536 2.137723 16 H 4.924588 3.716929 5.560860 2.773145 2.143016 17 S 4.466135 5.544100 6.340907 3.513351 3.914490 18 O 5.148754 4.820423 6.066281 3.694948 3.530285 19 O 4.809740 6.706485 7.440173 4.142438 4.840159 11 12 13 14 15 11 C 0.000000 12 H 1.080273 0.000000 13 H 1.080283 1.796925 0.000000 14 C 2.941912 4.021913 2.704723 0.000000 15 H 4.022423 5.102427 3.727695 1.080616 0.000000 16 H 2.703056 3.724648 2.091493 1.080747 1.799618 17 S 3.222043 3.542854 3.255924 3.981092 4.719833 18 O 3.668203 4.318686 3.497582 3.268664 3.752456 19 O 3.408913 3.373081 3.324784 4.858190 5.692169 16 17 18 19 16 H 0.000000 17 S 3.707819 0.000000 18 O 3.090493 1.408004 0.000000 19 O 4.340042 1.408561 2.617075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107805 0.5712452 0.5200638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1554040443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128929614497E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025097 -0.000033363 -0.000031797 2 6 -0.000005615 0.000005641 0.000031477 3 6 -0.000118346 -0.000039712 0.000036336 4 6 -0.000035577 -0.000047560 -0.000012511 5 1 0.000011724 0.000000369 -0.000005016 6 1 0.000003520 0.000003731 0.000002158 7 1 -0.000013598 -0.000006414 0.000004327 8 1 -0.000000479 -0.000006599 -0.000003052 9 6 -0.000095950 0.000008964 0.000120181 10 6 -0.000132697 0.000006632 0.000083165 11 6 -0.000179141 0.000051481 0.000214565 12 1 -0.000013453 0.000005350 0.000021254 13 1 -0.000024335 0.000003136 0.000022300 14 6 -0.000171517 0.000029985 0.000093255 15 1 -0.000016370 0.000001309 0.000006605 16 1 -0.000016732 0.000004938 0.000009728 17 16 0.000529291 0.000087354 -0.000384722 18 8 0.000455207 0.000079770 -0.000065408 19 8 -0.000201030 -0.000155014 -0.000142847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529291 RMS 0.000128004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025741385 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.96358 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.726841 -1.192883 -0.539031 2 6 0 -1.621569 -1.544297 0.145882 3 6 0 -2.418640 1.168430 -0.021636 4 6 0 -3.141973 0.202498 -0.619666 5 1 0 -3.346140 -1.928278 -1.050703 6 1 0 -1.302923 -2.584063 0.218539 7 1 0 -2.714163 2.216839 -0.073857 8 1 0 -4.050619 0.422868 -1.176983 9 6 0 -0.788188 -0.553792 0.849468 10 6 0 -1.186321 0.873950 0.729665 11 6 0 0.279303 -0.953946 1.561033 12 1 0 0.579701 -1.987220 1.656334 13 1 0 0.914446 -0.284329 2.122473 14 6 0 -0.467981 1.875958 1.263631 15 1 0 -0.742102 2.917320 1.173644 16 1 0 0.451893 1.731994 1.812360 17 16 0 2.269441 -0.116171 -0.866505 18 8 0 1.969795 1.259410 -0.861748 19 8 0 3.194196 -0.965934 -0.229013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.436901 2.832362 0.000000 4 C 1.458055 2.439054 1.346802 0.000000 5 H 1.089103 2.133870 3.392468 2.183503 0.000000 6 H 2.129985 1.089921 3.922208 3.442327 2.493143 7 H 3.441329 3.922778 1.090514 2.130375 4.305301 8 H 2.184038 3.394112 2.134021 1.088486 2.457667 9 C 2.468753 1.473316 2.526508 2.875871 3.470300 10 C 2.873080 2.525503 1.473018 2.469032 3.960683 11 C 3.674814 2.442229 3.779975 4.218760 4.573218 12 H 4.047693 2.706148 4.665164 4.881178 4.769041 13 H 4.600874 3.453376 4.221039 4.920454 5.560954 14 C 4.215426 3.778660 2.440814 3.673895 5.302089 15 H 4.875060 4.662166 2.701497 4.042969 5.933680 16 H 4.918159 4.220246 3.452695 4.601085 6.001648 17 S 5.121463 4.266666 4.933772 5.426406 5.903593 18 O 5.308133 4.666261 4.469052 5.225499 6.201308 19 O 5.933489 4.864838 6.008531 6.454834 6.661627 6 7 8 9 10 6 H 0.000000 7 H 5.012559 0.000000 8 H 4.305688 2.494260 0.000000 9 C 2.187470 3.498328 3.962805 0.000000 10 C 3.497528 2.187075 3.470300 1.487047 0.000000 11 C 2.638752 4.656992 5.304769 1.343869 2.486047 12 H 2.442898 5.614019 5.939366 2.139362 3.487670 13 H 3.718934 4.924074 6.003200 2.142922 2.773941 14 C 4.656300 2.636363 4.572019 2.485507 1.343559 15 H 5.611770 2.436382 4.763824 3.486521 2.137711 16 H 4.924226 3.717095 5.560809 2.773045 2.142945 17 S 4.475444 5.559454 6.350600 3.533436 3.933242 18 O 5.162363 4.845297 6.086424 3.717853 3.555593 19 O 4.800284 6.712884 7.437389 4.146368 4.846975 11 12 13 14 15 11 C 0.000000 12 H 1.080267 0.000000 13 H 1.080282 1.796991 0.000000 14 C 2.941978 4.021939 2.704728 0.000000 15 H 4.022442 5.102418 3.727598 1.080591 0.000000 16 H 2.703188 3.724679 2.091814 1.080739 1.799605 17 S 3.248917 3.566618 3.286073 3.999942 4.736420 18 O 3.691420 4.337477 3.521713 3.292434 3.774370 19 O 3.420674 3.381293 3.345344 4.869895 5.704520 16 17 18 19 16 H 0.000000 17 S 3.727669 0.000000 18 O 3.110983 1.407848 0.000000 19 O 4.355025 1.408426 2.617569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024568 0.5685136 0.5181600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8673264863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129517392747E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023766 -0.000032660 -0.000028255 2 6 -0.000006783 0.000003847 0.000032444 3 6 -0.000109326 -0.000038738 0.000032455 4 6 -0.000032458 -0.000045664 -0.000011902 5 1 0.000011191 0.000000438 -0.000004427 6 1 0.000003116 0.000003380 0.000002376 7 1 -0.000012519 -0.000006105 0.000003841 8 1 -0.000000320 -0.000006255 -0.000002847 9 6 -0.000090324 0.000004870 0.000117335 10 6 -0.000122694 0.000003899 0.000075801 11 6 -0.000176912 0.000046046 0.000207726 12 1 -0.000013634 0.000004800 0.000020820 13 1 -0.000024071 0.000002405 0.000021326 14 6 -0.000154363 0.000026787 0.000078991 15 1 -0.000014530 0.000001177 0.000005115 16 1 -0.000015040 0.000004504 0.000008293 17 16 0.000504571 0.000089708 -0.000360903 18 8 0.000435396 0.000075636 -0.000052085 19 8 -0.000205066 -0.000138074 -0.000146105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504571 RMS 0.000121934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027902010 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.23286 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.725747 -1.194787 -0.540715 2 6 0 -1.622068 -1.544503 0.147611 3 6 0 -2.424473 1.166663 -0.019683 4 6 0 -3.144065 0.199707 -0.620559 5 1 0 -3.341407 -1.930886 -1.055717 6 1 0 -1.301095 -2.583586 0.219882 7 1 0 -2.722464 2.214391 -0.071205 8 1 0 -4.051993 0.418544 -1.179653 9 6 0 -0.793702 -0.553004 0.855732 10 6 0 -1.192983 0.874249 0.733833 11 6 0 0.270012 -0.951878 1.573545 12 1 0 0.571356 -1.984739 1.670277 13 1 0 0.901748 -0.281255 2.137619 14 6 0 -0.476371 1.877463 1.267797 15 1 0 -0.751513 2.918438 1.176729 16 1 0 0.442894 1.734870 1.817886 17 16 0 2.278572 -0.113214 -0.875080 18 8 0 1.987587 1.264042 -0.863890 19 8 0 3.188734 -0.975012 -0.233040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.436941 2.832359 0.000000 4 C 1.458074 2.439022 1.346799 0.000000 5 H 1.089085 2.133873 3.392483 2.183514 0.000000 6 H 2.130000 1.089927 3.922210 3.442325 2.493199 7 H 3.441358 3.922759 1.090499 2.130373 4.305308 8 H 2.184035 3.394070 2.134017 1.088489 2.457664 9 C 2.468754 1.473329 2.526464 2.875798 3.470302 10 C 2.873107 2.525496 1.473044 2.469029 3.960681 11 C 3.674734 2.442224 3.779794 4.218549 4.573163 12 H 4.047641 2.706184 4.665007 4.880992 4.769031 13 H 4.600732 3.453344 4.220684 4.920109 5.560849 14 C 4.215344 3.778530 2.440890 3.673873 5.301949 15 H 4.875021 4.662058 2.701650 4.043024 5.933574 16 H 4.917944 4.219973 3.452726 4.600979 6.001357 17 S 5.130770 4.278958 4.948577 5.437617 5.909376 18 O 5.325955 4.684087 4.493155 5.246510 6.216312 19 O 5.926554 4.859324 6.011687 6.452478 6.650807 6 7 8 9 10 6 H 0.000000 7 H 5.012545 0.000000 8 H 4.305685 2.494268 0.000000 9 C 2.187468 3.498259 3.962721 0.000000 10 C 3.497493 2.187094 3.470307 1.487056 0.000000 11 C 2.638797 4.656756 5.304515 1.343816 2.486003 12 H 2.443018 5.613796 5.939126 2.139330 3.487640 13 H 3.719000 4.923624 6.002796 2.142810 2.773753 14 C 4.656098 2.636547 4.572037 2.485491 1.343536 15 H 5.611582 2.436733 4.763945 3.486506 2.137700 16 H 4.923837 3.717270 5.560752 2.772955 2.142880 17 S 4.485052 5.574435 6.360156 3.553588 3.951630 18 O 5.176314 4.869917 6.106644 3.740898 3.580598 19 O 4.790742 6.718686 7.434124 4.150097 4.853252 11 12 13 14 15 11 C 0.000000 12 H 1.080263 0.000000 13 H 1.080281 1.797060 0.000000 14 C 2.942064 4.021981 2.704786 0.000000 15 H 4.022477 5.102422 3.727548 1.080567 0.000000 16 H 2.703369 3.724753 2.092257 1.080731 1.799589 17 S 3.276192 3.591105 3.316661 4.018013 4.752078 18 O 3.715031 4.356867 3.546272 3.315338 3.795236 19 O 3.432670 3.390108 3.366248 4.880791 5.715937 16 17 18 19 16 H 0.000000 17 S 3.746624 0.000000 18 O 3.130443 1.407704 0.000000 19 O 4.369141 1.408299 2.618031 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942442 0.5658400 0.5162836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5844472421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130075871333E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022481 -0.000032067 -0.000024829 2 6 -0.000007648 0.000002237 0.000033117 3 6 -0.000101076 -0.000037772 0.000028917 4 6 -0.000029747 -0.000044021 -0.000011168 5 1 0.000010664 0.000000470 -0.000003859 6 1 0.000002764 0.000003063 0.000002557 7 1 -0.000011537 -0.000005819 0.000003400 8 1 -0.000000204 -0.000005958 -0.000002631 9 6 -0.000084634 0.000001436 0.000114079 10 6 -0.000113295 0.000001627 0.000068925 11 6 -0.000173743 0.000041490 0.000199846 12 1 -0.000013697 0.000004367 0.000020252 13 1 -0.000023696 0.000001785 0.000020241 14 6 -0.000138854 0.000023924 0.000066045 15 1 -0.000012881 0.000001008 0.000003795 16 1 -0.000013508 0.000004117 0.000006991 17 16 0.000479406 0.000091404 -0.000336051 18 8 0.000417508 0.000070973 -0.000040247 19 8 -0.000208303 -0.000122263 -0.000149381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479406 RMS 0.000116053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030174580 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.50215 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724680 -1.196747 -0.542288 2 6 0 -1.622633 -1.544806 0.149465 3 6 0 -2.430150 1.164838 -0.017842 4 6 0 -3.146094 0.196874 -0.621437 5 1 0 -3.336739 -1.933526 -1.060561 6 1 0 -1.299399 -2.583216 0.221425 7 1 0 -2.730537 2.211897 -0.068731 8 1 0 -4.053315 0.414199 -1.182270 9 6 0 -0.799247 -0.552342 0.862054 10 6 0 -1.199462 0.874454 0.737816 11 6 0 0.260529 -0.949984 1.586254 12 1 0 0.562674 -1.982459 1.684561 13 1 0 0.888810 -0.278386 2.153020 14 6 0 -0.484326 1.878875 1.271435 15 1 0 -0.760316 2.919487 1.179071 16 1 0 0.434389 1.737633 1.822774 17 16 0 2.287603 -0.110065 -0.883577 18 8 0 2.005529 1.268839 -0.865639 19 8 0 3.182891 -0.984030 -0.237346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.436981 2.832357 0.000000 4 C 1.458092 2.438990 1.346795 0.000000 5 H 1.089067 2.133876 3.392496 2.183525 0.000000 6 H 2.130019 1.089933 3.922213 3.442324 2.493259 7 H 3.441388 3.922739 1.090484 2.130374 4.305316 8 H 2.184032 3.394030 2.134015 1.088492 2.457663 9 C 2.468750 1.473340 2.526414 2.875719 3.470300 10 C 2.873123 2.525481 1.473069 2.469020 3.960665 11 C 3.674651 2.442228 3.779596 4.218324 4.573109 12 H 4.047579 2.706220 4.664831 4.880786 4.769016 13 H 4.600586 3.453317 4.220312 4.919749 5.560743 14 C 4.215238 3.778380 2.440966 3.673840 5.301780 15 H 4.874956 4.661931 2.701803 4.043067 5.933435 16 H 4.917705 4.219681 3.452759 4.600865 6.001037 17 S 5.140072 4.291340 4.963070 5.448668 5.915197 18 O 5.344020 4.702191 4.517170 5.267633 6.231611 19 O 5.919260 4.853571 6.014320 6.449659 6.639639 6 7 8 9 10 6 H 0.000000 7 H 5.012530 0.000000 8 H 4.305684 2.494280 0.000000 9 C 2.187466 3.498179 3.962628 0.000000 10 C 3.497447 2.187112 3.470309 1.487063 0.000000 11 C 2.638860 4.656494 5.304241 1.343767 2.485960 12 H 2.443152 5.613546 5.938859 2.139295 3.487607 13 H 3.719081 4.923145 6.002369 2.142705 2.773576 14 C 4.655870 2.636742 4.572048 2.485475 1.343514 15 H 5.611367 2.437101 4.764058 3.486491 2.137689 16 H 4.923421 3.717455 5.560688 2.772874 2.142821 17 S 4.494895 5.589025 6.369561 3.573720 3.969611 18 O 5.190624 4.894358 6.127011 3.764092 3.605353 19 O 4.781087 6.723913 7.430384 4.153608 4.859004 11 12 13 14 15 11 C 0.000000 12 H 1.080260 0.000000 13 H 1.080280 1.797132 0.000000 14 C 2.942170 4.022038 2.704898 0.000000 15 H 4.022528 5.102441 3.727545 1.080544 0.000000 16 H 2.703600 3.724868 2.092819 1.080723 1.799570 17 S 3.303718 3.616154 3.347517 4.035288 4.766814 18 O 3.738981 4.376789 3.571171 3.337456 3.815152 19 O 3.444834 3.399430 3.387417 4.890924 5.726480 16 17 18 19 16 H 0.000000 17 S 3.764668 0.000000 18 O 3.148939 1.407573 0.000000 19 O 4.382444 1.408179 2.618463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861657 0.5632270 0.5144339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3069656122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000437 0.000004 0.000367 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130606191648E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021213 -0.000031561 -0.000021476 2 6 -0.000008205 0.000000813 0.000033495 3 6 -0.000093507 -0.000036797 0.000025664 4 6 -0.000027410 -0.000042603 -0.000010303 5 1 0.000010132 0.000000464 -0.000003305 6 1 0.000002463 0.000002781 0.000002698 7 1 -0.000010640 -0.000005557 0.000002993 8 1 -0.000000126 -0.000005702 -0.000002405 9 6 -0.000078867 -0.000001335 0.000110293 10 6 -0.000104440 -0.000000182 0.000062459 11 6 -0.000169427 0.000037755 0.000190842 12 1 -0.000013621 0.000004043 0.000019540 13 1 -0.000023180 0.000001278 0.000019046 14 6 -0.000124901 0.000021380 0.000054342 15 1 -0.000011415 0.000000810 0.000002640 16 1 -0.000012131 0.000003776 0.000005810 17 16 0.000453524 0.000092437 -0.000310102 18 8 0.000401281 0.000065622 -0.000029635 19 8 -0.000210743 -0.000107422 -0.000152597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453524 RMS 0.000110284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032588740 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.77144 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723643 -1.198774 -0.543740 2 6 0 -1.623249 -1.545204 0.151439 3 6 0 -2.435686 1.162953 -0.016110 4 6 0 -3.148074 0.193984 -0.622290 5 1 0 -3.332143 -1.936220 -1.065208 6 1 0 -1.297811 -2.582948 0.223159 7 1 0 -2.738405 2.209351 -0.066435 8 1 0 -4.054607 0.409810 -1.184818 9 6 0 -0.804803 -0.551789 0.868402 10 6 0 -1.205765 0.874577 0.741608 11 6 0 0.250910 -0.948227 1.599084 12 1 0 0.553729 -1.980341 1.699096 13 1 0 0.875699 -0.275676 2.168570 14 6 0 -0.491877 1.880209 1.274564 15 1 0 -0.768564 2.920480 1.180711 16 1 0 0.426347 1.740305 1.827045 17 16 0 2.296498 -0.106737 -0.891946 18 8 0 2.023683 1.273798 -0.867000 19 8 0 3.176661 -0.993011 -0.241957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.437020 2.832356 0.000000 4 C 1.458111 2.438960 1.346793 0.000000 5 H 1.089049 2.133880 3.392509 2.183536 0.000000 6 H 2.130040 1.089939 3.922217 3.442327 2.493322 7 H 3.441418 3.922720 1.090469 2.130377 4.305326 8 H 2.184030 3.393989 2.134012 1.088494 2.457665 9 C 2.468741 1.473351 2.526357 2.875632 3.470295 10 C 2.873128 2.525458 1.473093 2.469005 3.960638 11 C 3.674566 2.442238 3.779382 4.218085 4.573057 12 H 4.047510 2.706256 4.664636 4.880560 4.768997 13 H 4.600435 3.453297 4.219923 4.919373 5.560635 14 C 4.215110 3.778210 2.441043 3.673798 5.301583 15 H 4.874866 4.661783 2.701958 4.043100 5.933264 16 H 4.917444 4.219369 3.452795 4.600743 6.000685 17 S 5.149332 4.303749 4.977225 5.459534 5.921033 18 O 5.362389 4.720604 4.541175 5.288946 6.247269 19 O 5.911600 4.847558 6.016447 6.446386 6.628116 6 7 8 9 10 6 H 0.000000 7 H 5.012516 0.000000 8 H 4.305685 2.494297 0.000000 9 C 2.187465 3.498090 3.962526 0.000000 10 C 3.497391 2.187131 3.470306 1.487067 0.000000 11 C 2.638942 4.656207 5.303946 1.343722 2.485917 12 H 2.443302 5.613267 5.938564 2.139257 3.487572 13 H 3.719176 4.922637 6.001917 2.142606 2.773408 14 C 4.655616 2.636950 4.572054 2.485459 1.343493 15 H 5.611125 2.437489 4.764165 3.486475 2.137679 16 H 4.922976 3.717651 5.560619 2.772801 2.142767 17 S 4.504902 5.603212 6.378803 3.593740 3.987144 18 O 5.205311 4.918704 6.147608 3.787443 3.629921 19 O 4.771282 6.728592 7.426179 4.156878 4.864252 11 12 13 14 15 11 C 0.000000 12 H 1.080259 0.000000 13 H 1.080278 1.797207 0.000000 14 C 2.942295 4.022110 2.705060 0.000000 15 H 4.022594 5.102473 3.727583 1.080522 0.000000 16 H 2.703877 3.725024 2.093498 1.080715 1.799549 17 S 3.331331 3.641584 3.378457 4.051759 4.780644 18 O 3.763202 4.397162 3.596307 3.358879 3.834231 19 O 3.457088 3.409147 3.408760 4.900347 5.736219 16 17 18 19 16 H 0.000000 17 S 3.781791 0.000000 18 O 3.166542 1.407454 0.000000 19 O 4.394999 1.408068 2.618867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782455 0.5606771 0.5126100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0350817158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131109075704E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019935 -0.000031116 -0.000018175 2 6 -0.000008449 -0.000000427 0.000033580 3 6 -0.000086543 -0.000035805 0.000022651 4 6 -0.000025414 -0.000041384 -0.000009310 5 1 0.000009589 0.000000422 -0.000002765 6 1 0.000002208 0.000002535 0.000002803 7 1 -0.000009818 -0.000005317 0.000002615 8 1 -0.000000083 -0.000005486 -0.000002169 9 6 -0.000073036 -0.000003448 0.000105911 10 6 -0.000096080 -0.000001554 0.000056327 11 6 -0.000163849 0.000034772 0.000180731 12 1 -0.000013395 0.000003818 0.000018687 13 1 -0.000022509 0.000000878 0.000017753 14 6 -0.000112395 0.000019152 0.000043801 15 1 -0.000010122 0.000000597 0.000001636 16 1 -0.000010900 0.000003479 0.000004744 17 16 0.000426816 0.000092867 -0.000283136 18 8 0.000386452 0.000059411 -0.000019993 19 8 -0.000212406 -0.000093393 -0.000155691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426816 RMS 0.000104584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035188691 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.04073 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722638 -1.200879 -0.545056 2 6 0 -1.623900 -1.545692 0.153526 3 6 0 -2.441099 1.161003 -0.014488 4 6 0 -3.150022 0.191024 -0.623105 5 1 0 -3.327625 -1.938989 -1.069626 6 1 0 -1.296304 -2.582775 0.225081 7 1 0 -2.746099 2.206747 -0.064319 8 1 0 -4.055892 0.405349 -1.187276 9 6 0 -0.810345 -0.551327 0.874744 10 6 0 -1.211901 0.874629 0.745202 11 6 0 0.241217 -0.946570 1.611952 12 1 0 0.544605 -1.978339 1.713788 13 1 0 0.862486 -0.273073 2.184162 14 6 0 -0.499057 1.881481 1.277200 15 1 0 -0.776318 2.921427 1.181688 16 1 0 0.418735 1.742914 1.830719 17 16 0 2.305220 -0.103241 -0.900139 18 8 0 2.042113 1.278919 -0.867971 19 8 0 3.170036 -1.001982 -0.246901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.437059 2.832356 0.000000 4 C 1.458130 2.438931 1.346790 0.000000 5 H 1.089031 2.133884 3.392521 2.183548 0.000000 6 H 2.130065 1.089945 3.922221 3.442332 2.493389 7 H 3.441449 3.922701 1.090453 2.130383 4.305339 8 H 2.184028 3.393949 2.134010 1.088497 2.457668 9 C 2.468728 1.473361 2.526295 2.875539 3.470286 10 C 2.873122 2.525427 1.473115 2.468986 3.960598 11 C 3.674479 2.442256 3.779152 4.217831 4.573006 12 H 4.047432 2.706292 4.664422 4.880315 4.768974 13 H 4.600280 3.453283 4.219516 4.918979 5.560526 14 C 4.214959 3.778020 2.441122 3.673747 5.301357 15 H 4.874753 4.661616 2.702115 4.043123 5.933062 16 H 4.917159 4.219036 3.452834 4.600613 6.000302 17 S 5.158513 4.316117 4.991016 5.470192 5.926858 18 O 5.381127 4.739361 4.565252 5.310531 6.263360 19 O 5.903564 4.841259 6.018085 6.442664 6.616226 6 7 8 9 10 6 H 0.000000 7 H 5.012502 0.000000 8 H 4.305689 2.494318 0.000000 9 C 2.187464 3.497992 3.962414 0.000000 10 C 3.497326 2.187150 3.470299 1.487071 0.000000 11 C 2.639043 4.655894 5.303631 1.343680 2.485875 12 H 2.443469 5.612962 5.938241 2.139217 3.487535 13 H 3.719287 4.922099 6.001441 2.142514 2.773249 14 C 4.655335 2.637171 4.572055 2.485443 1.343473 15 H 5.610857 2.437896 4.764267 3.486458 2.137670 16 H 4.922501 3.717860 5.560545 2.772736 2.142718 17 S 4.514996 5.616980 6.387868 3.613549 4.004188 18 O 5.220390 4.943045 6.168528 3.810954 3.654365 19 O 4.761288 6.732750 7.421517 4.159881 4.869015 11 12 13 14 15 11 C 0.000000 12 H 1.080260 0.000000 13 H 1.080277 1.797284 0.000000 14 C 2.942437 4.022195 2.705269 0.000000 15 H 4.022674 5.102516 3.727662 1.080501 0.000000 16 H 2.704200 3.725216 2.094287 1.080706 1.799524 17 S 3.358856 3.667202 3.409286 4.067419 4.793589 18 O 3.787617 4.417888 3.621562 3.379701 3.852595 19 O 3.469349 3.419131 3.430184 4.909123 5.745234 16 17 18 19 16 H 0.000000 17 S 3.797986 0.000000 18 O 3.183327 1.407347 0.000000 19 O 4.406882 1.407963 2.619245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705092 0.5581933 0.5108109 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7690237989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131584994439E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018635 -0.000030709 -0.000014929 2 6 -0.000008400 -0.000001494 0.000033375 3 6 -0.000080123 -0.000034791 0.000019843 4 6 -0.000023726 -0.000040337 -0.000008204 5 1 0.000009030 0.000000345 -0.000002237 6 1 0.000001997 0.000002323 0.000002874 7 1 -0.000009064 -0.000005098 0.000002262 8 1 -0.000000070 -0.000005304 -0.000001920 9 6 -0.000067168 -0.000004930 0.000100918 10 6 -0.000088181 -0.000002511 0.000050494 11 6 -0.000156999 0.000032461 0.000169634 12 1 -0.000013016 0.000003675 0.000017701 13 1 -0.000021680 0.000000585 0.000016384 14 6 -0.000101216 0.000017232 0.000034330 15 1 -0.000008991 0.000000377 0.000000775 16 1 -0.000009805 0.000003226 0.000003778 17 16 0.000399347 0.000092838 -0.000255372 18 8 0.000372773 0.000052129 -0.000011092 19 8 -0.000213341 -0.000080015 -0.000158615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399347 RMS 0.000098951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038037213 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.31001 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721667 -1.203075 -0.546222 2 6 0 -1.624570 -1.546265 0.155718 3 6 0 -2.446408 1.158985 -0.012977 4 6 0 -3.151953 0.187977 -0.623870 5 1 0 -3.323192 -1.941857 -1.073782 6 1 0 -1.294849 -2.582687 0.227182 7 1 0 -2.753646 2.204076 -0.062387 8 1 0 -4.057195 0.400787 -1.189624 9 6 0 -0.815846 -0.550933 0.881044 10 6 0 -1.217879 0.874623 0.748588 11 6 0 0.231517 -0.944969 1.624774 12 1 0 0.535393 -1.976405 1.728537 13 1 0 0.849253 -0.270523 2.199681 14 6 0 -0.505903 1.882711 1.279358 15 1 0 -0.783641 2.922341 1.182041 16 1 0 0.411518 1.745490 1.833811 17 16 0 2.313729 -0.099588 -0.908110 18 8 0 2.060887 1.284197 -0.868535 19 8 0 3.163003 -1.010968 -0.252208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.437097 2.832358 0.000000 4 C 1.458149 2.438904 1.346788 0.000000 5 H 1.089013 2.133888 3.392533 2.183561 0.000000 6 H 2.130092 1.089951 3.922228 3.442339 2.493460 7 H 3.441482 3.922683 1.090437 2.130391 4.305353 8 H 2.184027 3.393910 2.134009 1.088499 2.457674 9 C 2.468710 1.473369 2.526227 2.875438 3.470273 10 C 2.873107 2.525389 1.473135 2.468960 3.960547 11 C 3.674389 2.442281 3.778906 4.217562 4.572957 12 H 4.047346 2.706330 4.664192 4.880050 4.768948 13 H 4.600121 3.453274 4.219091 4.918568 5.560415 14 C 4.214787 3.777811 2.441203 3.673687 5.301104 15 H 4.874618 4.661431 2.702275 4.043138 5.932831 16 H 4.916852 4.218684 3.452876 4.600474 5.999890 17 S 5.167578 4.328372 5.004416 5.480617 5.932646 18 O 5.400299 4.758487 4.589484 5.332472 6.279957 19 O 5.895142 4.834646 6.019254 6.438499 6.603958 6 7 8 9 10 6 H 0.000000 7 H 5.012489 0.000000 8 H 4.305695 2.494344 0.000000 9 C 2.187465 3.497886 3.962295 0.000000 10 C 3.497253 2.187169 3.470289 1.487073 0.000000 11 C 2.639162 4.655556 5.303296 1.343640 2.485833 12 H 2.443652 5.612630 5.937893 2.139174 3.487496 13 H 3.719413 4.921532 6.000940 2.142426 2.773097 14 C 4.655028 2.637405 4.572051 2.485426 1.343453 15 H 5.610564 2.438324 4.764366 3.486441 2.137661 16 H 4.921997 3.718082 5.560466 2.772678 2.142674 17 S 4.525097 5.630312 6.396742 3.633046 4.020696 18 O 5.235871 4.967472 6.189866 3.834621 3.678742 19 O 4.751059 6.736415 7.416405 4.162587 4.873313 11 12 13 14 15 11 C 0.000000 12 H 1.080263 0.000000 13 H 1.080275 1.797365 0.000000 14 C 2.942596 4.022292 2.705523 0.000000 15 H 4.022766 5.102571 3.727776 1.080482 0.000000 16 H 2.704564 3.725443 2.095180 1.080698 1.799497 17 S 3.386115 3.692808 3.439807 4.082261 4.805673 18 O 3.812134 4.438856 3.646801 3.400011 3.870364 19 O 3.481527 3.429250 3.451588 4.917311 5.753607 16 17 18 19 16 H 0.000000 17 S 3.813247 0.000000 18 O 3.199357 1.407251 0.000000 19 O 4.418168 1.407866 2.619599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629841 0.5557789 0.5090358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5090775586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132034334554E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017310 -0.000030322 -0.000011757 2 6 -0.000008074 -0.000002394 0.000032895 3 6 -0.000074202 -0.000033750 0.000017223 4 6 -0.000022314 -0.000039435 -0.000006999 5 1 0.000008455 0.000000236 -0.000001725 6 1 0.000001826 0.000002145 0.000002907 7 1 -0.000008367 -0.000004900 0.000001931 8 1 -0.000000086 -0.000005154 -0.000001660 9 6 -0.000061310 -0.000005817 0.000095361 10 6 -0.000080724 -0.000003085 0.000044912 11 6 -0.000148950 0.000030730 0.000157751 12 1 -0.000012496 0.000003600 0.000016611 13 1 -0.000020698 0.000000388 0.000014961 14 6 -0.000091252 0.000015615 0.000025842 15 1 -0.000008010 0.000000162 0.000000044 16 1 -0.000008835 0.000003013 0.000002904 17 16 0.000371347 0.000092523 -0.000227128 18 8 0.000359994 0.000043597 -0.000002733 19 8 -0.000213613 -0.000067152 -0.000161341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371347 RMS 0.000093418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041205769 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.57930 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720732 -1.205373 -0.547221 2 6 0 -1.625239 -1.546917 0.158008 3 6 0 -2.451631 1.156893 -0.011579 4 6 0 -3.153884 0.184826 -0.624573 5 1 0 -3.318853 -1.944849 -1.077637 6 1 0 -1.293414 -2.582675 0.229454 7 1 0 -2.761078 2.201332 -0.060644 8 1 0 -4.058545 0.396095 -1.191838 9 6 0 -0.821278 -0.550587 0.887263 10 6 0 -1.223707 0.874572 0.751756 11 6 0 0.221881 -0.943382 1.637464 12 1 0 0.526188 -1.974491 1.743244 13 1 0 0.836082 -0.267970 2.215015 14 6 0 -0.512451 1.883918 1.281050 15 1 0 -0.790598 2.923238 1.181804 16 1 0 0.404660 1.748065 1.836336 17 16 0 2.321984 -0.095791 -0.915814 18 8 0 2.080066 1.289622 -0.868665 19 8 0 3.155552 -1.019998 -0.257908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.437135 2.832362 0.000000 4 C 1.458169 2.438877 1.346787 0.000000 5 H 1.088997 2.133893 3.392544 2.183574 0.000000 6 H 2.130123 1.089958 3.922236 3.442350 2.493534 7 H 3.441516 3.922666 1.090421 2.130402 4.305370 8 H 2.184027 3.393871 2.134009 1.088501 2.457683 9 C 2.468687 1.473377 2.526154 2.875331 3.470257 10 C 2.873082 2.525346 1.473154 2.468930 3.960486 11 C 3.674297 2.442313 3.778646 4.217280 4.572910 12 H 4.047254 2.706368 4.663945 4.879768 4.768919 13 H 4.599957 3.453271 4.218651 4.918141 5.560303 14 C 4.214594 3.777585 2.441286 3.673620 5.300826 15 H 4.874462 4.661230 2.702438 4.043145 5.932573 16 H 4.916525 4.218314 3.452923 4.600329 5.999450 17 S 5.176487 4.340441 5.017396 5.490783 5.938371 18 O 5.419962 4.778001 4.613945 5.354847 6.297126 19 O 5.886322 4.827690 6.019970 6.433897 6.591299 6 7 8 9 10 6 H 0.000000 7 H 5.012477 0.000000 8 H 4.305705 2.494375 0.000000 9 C 2.187467 3.497772 3.962166 0.000000 10 C 3.497173 2.187188 3.470274 1.487074 0.000000 11 C 2.639298 4.655194 5.302941 1.343603 2.485791 12 H 2.443850 5.612275 5.937521 2.139129 3.487455 13 H 3.719552 4.920938 6.000417 2.142345 2.772951 14 C 4.654698 2.637653 4.572043 2.485408 1.343434 15 H 5.610247 2.438773 4.764463 3.486424 2.137652 16 H 4.921467 3.718316 5.560383 2.772627 2.142634 17 S 4.535122 5.643191 6.405411 3.652125 4.036622 18 O 5.251754 4.992072 6.211712 3.858425 3.703100 19 O 4.740547 6.739613 7.410852 4.164966 4.877164 11 12 13 14 15 11 C 0.000000 12 H 1.080268 0.000000 13 H 1.080274 1.797447 0.000000 14 C 2.942770 4.022401 2.705818 0.000000 15 H 4.022870 5.102635 3.727924 1.080464 0.000000 16 H 2.704966 3.725702 2.096167 1.080690 1.799468 17 S 3.412927 3.718196 3.469819 4.096277 4.816918 18 O 3.836644 4.459937 3.671876 3.419884 3.887651 19 O 3.493527 3.439364 3.472872 4.924974 5.761421 16 17 18 19 16 H 0.000000 17 S 3.827566 0.000000 18 O 3.214682 1.407167 0.000000 19 O 4.428931 1.407776 2.619931 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5556988 0.5534382 0.5072843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2556128916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -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) = -0.132457542674E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015975 -0.000029933 -0.000008685 2 6 -0.000007492 -0.000003134 0.000032158 3 6 -0.000068739 -0.000032680 0.000014789 4 6 -0.000021153 -0.000038652 -0.000005712 5 1 0.000007866 0.000000099 -0.000001239 6 1 0.000001691 0.000001998 0.000002912 7 1 -0.000007727 -0.000004721 0.000001620 8 1 -0.000000123 -0.000005031 -0.000001394 9 6 -0.000055532 -0.000006162 0.000089298 10 6 -0.000073703 -0.000003314 0.000039583 11 6 -0.000139850 0.000029496 0.000145335 12 1 -0.000011847 0.000003577 0.000015442 13 1 -0.000019583 0.000000279 0.000013521 14 6 -0.000082390 0.000014288 0.000018244 15 1 -0.000007162 -0.000000039 -0.000000576 16 1 -0.000007980 0.000002840 0.000002112 17 16 0.000343129 0.000092189 -0.000198846 18 8 0.000347878 0.000033630 0.000005246 19 8 -0.000213261 -0.000054730 -0.000163808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347878 RMS 0.000088042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044765268 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.84858 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719836 -1.207787 -0.548038 2 6 0 -1.625885 -1.547642 0.160387 3 6 0 -2.456786 1.154723 -0.010297 4 6 0 -3.155834 0.181553 -0.625199 5 1 0 -3.314618 -1.947990 -1.081154 6 1 0 -1.291965 -2.582730 0.231888 7 1 0 -2.768421 2.198507 -0.059094 8 1 0 -4.059968 0.391241 -1.193894 9 6 0 -0.826608 -0.550265 0.893364 10 6 0 -1.229391 0.874490 0.754692 11 6 0 0.212383 -0.941764 1.649936 12 1 0 0.517090 -1.972546 1.757808 13 1 0 0.823060 -0.265357 2.230051 14 6 0 -0.518734 1.885124 1.282282 15 1 0 -0.797248 2.924132 1.181004 16 1 0 0.398133 1.750674 1.838297 17 16 0 2.329944 -0.091861 -0.923209 18 8 0 2.099699 1.295180 -0.868320 19 8 0 3.147670 -1.029095 -0.264033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.437174 2.832367 0.000000 4 C 1.458189 2.438852 1.346785 0.000000 5 H 1.088980 2.133898 3.392556 2.183589 0.000000 6 H 2.130156 1.089965 3.922246 3.442363 2.493612 7 H 3.441551 3.922651 1.090405 2.130415 4.305389 8 H 2.184027 3.393833 2.134009 1.088504 2.457694 9 C 2.468661 1.473384 2.526077 2.875218 3.470237 10 C 2.873049 2.525298 1.473173 2.468895 3.960416 11 C 3.674202 2.442350 3.778372 4.216985 4.572863 12 H 4.047156 2.706407 4.663683 4.879470 4.768888 13 H 4.599789 3.453273 4.218196 4.917700 5.560190 14 C 4.214383 3.777342 2.441371 3.673545 5.300524 15 H 4.874288 4.661015 2.702605 4.043146 5.932291 16 H 4.916179 4.217928 3.452973 4.600177 5.998985 17 S 5.185202 4.352248 5.029927 5.500665 5.944008 18 O 5.440160 4.797901 4.638695 5.377722 6.314925 19 O 5.877092 4.820358 6.020246 6.428862 6.578238 6 7 8 9 10 6 H 0.000000 7 H 5.012467 0.000000 8 H 4.305717 2.494409 0.000000 9 C 2.187469 3.497650 3.962031 0.000000 10 C 3.497086 2.187208 3.470256 1.487074 0.000000 11 C 2.639449 4.654812 5.302570 1.343568 2.485750 12 H 2.444061 5.611897 5.937128 2.139082 3.487413 13 H 3.719704 4.920320 5.999873 2.142268 2.772813 14 C 4.654346 2.637914 4.572031 2.485390 1.343416 15 H 5.609910 2.439240 4.764558 3.486406 2.137643 16 H 4.920912 3.718563 5.560297 2.772582 2.142599 17 S 4.544987 5.655599 6.413862 3.670680 4.051919 18 O 5.268020 5.016915 6.234148 3.882328 3.727464 19 O 4.729702 6.742369 7.404865 4.166981 4.880583 11 12 13 14 15 11 C 0.000000 12 H 1.080275 0.000000 13 H 1.080271 1.797532 0.000000 14 C 2.942957 4.022521 2.706150 0.000000 15 H 4.022984 5.102709 3.728102 1.080446 0.000000 16 H 2.705403 3.725989 2.097240 1.080682 1.799437 17 S 3.439110 3.743163 3.499121 4.109456 4.827345 18 O 3.861022 4.480985 3.696618 3.439377 3.904551 19 O 3.505255 3.449332 3.493931 4.932168 5.768753 16 17 18 19 16 H 0.000000 17 S 3.840930 0.000000 18 O 3.229331 1.407092 0.000000 19 O 4.439241 1.407692 2.620240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486839 0.5511760 0.5055571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0091118109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo\irc phase.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132855232101E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014647 -0.000029522 -0.000005761 2 6 -0.000006676 -0.000003719 0.000031195 3 6 -0.000063715 -0.000031589 0.000012544 4 6 -0.000020203 -0.000037971 -0.000004377 5 1 0.000007267 -0.000000060 -0.000000784 6 1 0.000001590 0.000001886 0.000002883 7 1 -0.000007142 -0.000004561 0.000001337 8 1 -0.000000180 -0.000004932 -0.000001119 9 6 -0.000049896 -0.000006036 0.000082867 10 6 -0.000067109 -0.000003243 0.000034498 11 6 -0.000129925 0.000028682 0.000132675 12 1 -0.000011087 0.000003599 0.000014221 13 1 -0.000018354 0.000000244 0.000012084 14 6 -0.000074523 0.000013241 0.000011440 15 1 -0.000006437 -0.000000217 -0.000001097 16 1 -0.000007228 0.000002702 0.000001395 17 16 0.000315165 0.000092013 -0.000170931 18 8 0.000336209 0.000022090 0.000012968 19 8 -0.000212403 -0.000042608 -0.000166038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336209 RMS 0.000082907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048836230 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.11786 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11786 2 -0.00952 -11.84858 3 -0.00948 -11.57930 4 -0.00943 -11.31001 5 -0.00938 -11.04073 6 -0.00933 -10.77144 7 -0.00928 -10.50215 8 -0.00922 -10.23286 9 -0.00917 -9.96358 10 -0.00910 -9.69430 11 -0.00904 -9.42502 12 -0.00897 -9.15573 13 -0.00890 -8.88645 14 -0.00882 -8.61716 15 -0.00874 -8.34787 16 -0.00865 -8.07858 17 -0.00856 -7.80928 18 -0.00846 -7.53998 19 -0.00835 -7.27067 20 -0.00823 -7.00137 21 -0.00811 -6.73206 22 -0.00798 -6.46275 23 -0.00784 -6.19345 24 -0.00768 -5.92414 25 -0.00752 -5.65484 26 -0.00734 -5.38553 27 -0.00715 -5.11623 28 -0.00695 -4.84693 29 -0.00673 -4.57763 30 -0.00649 -4.30833 31 -0.00623 -4.03903 32 -0.00595 -3.76973 33 -0.00564 -3.50044 34 -0.00531 -3.23115 35 -0.00494 -2.96186 36 -0.00454 -2.69258 37 -0.00411 -2.42330 38 -0.00365 -2.15402 39 -0.00315 -1.88475 40 -0.00262 -1.61547 41 -0.00207 -1.34620 42 -0.00151 -1.07694 43 -0.00098 -0.80768 44 -0.00050 -0.53843 45 -0.00014 -0.26922 46 0.00000 0.00000 47 -0.00020 0.26923 48 -0.00092 0.53840 49 -0.00239 0.80762 50 -0.00481 1.07687 51 -0.00832 1.34614 52 -0.01290 1.61542 53 -0.01838 1.88470 54 -0.02450 2.15399 55 -0.03095 2.42327 56 -0.03738 2.69254 57 -0.04351 2.96179 58 -0.04902 3.23095 59 -0.05370 3.49990 60 -0.05744 3.76840 61 -0.06032 4.03650 62 -0.06255 4.30470 63 -0.06428 4.57296 64 -0.06564 4.84124 65 -0.06675 5.10984 66 -0.06768 5.37869 67 -0.06846 5.64764 68 -0.06912 5.91658 69 -0.06967 6.18547 70 -0.07015 6.45432 71 -0.07056 6.72319 72 -0.07093 6.99214 73 -0.07126 7.26118 74 -0.07156 7.53030 75 -0.07184 7.79948 76 -0.07210 8.06868 77 -0.07234 8.33790 78 -0.07257 8.60713 79 -0.07278 8.87638 80 -0.07299 9.14563 81 -0.07318 9.41489 82 -0.07336 9.68417 83 -0.07353 9.95345 84 -0.07370 10.22273 85 -0.07385 10.49202 86 -0.07400 10.76132 87 -0.07414 11.03062 88 -0.07427 11.29993 89 -0.07439 11.56923 90 -0.07450 11.83854 91 -0.07460 12.10784 92 -0.07470 12.37715 93 -0.07479 12.64645 94 -0.07487 12.91576 95 -0.07494 13.18506 96 -0.07500 13.45437 97 -0.07506 13.72368 98 -0.07510 13.99298 99 -0.07514 14.26229 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719836 -1.207787 -0.548038 2 6 0 -1.625885 -1.547642 0.160387 3 6 0 -2.456786 1.154723 -0.010297 4 6 0 -3.155834 0.181553 -0.625199 5 1 0 -3.314618 -1.947990 -1.081154 6 1 0 -1.291965 -2.582730 0.231888 7 1 0 -2.768421 2.198507 -0.059094 8 1 0 -4.059968 0.391241 -1.193894 9 6 0 -0.826608 -0.550265 0.893364 10 6 0 -1.229391 0.874490 0.754692 11 6 0 0.212383 -0.941764 1.649936 12 1 0 0.517090 -1.972546 1.757808 13 1 0 0.823060 -0.265357 2.230051 14 6 0 -0.518734 1.885124 1.282282 15 1 0 -0.797248 2.924132 1.181004 16 1 0 0.398133 1.750674 1.838297 17 16 0 2.329944 -0.091861 -0.923209 18 8 0 2.099699 1.295180 -0.868320 19 8 0 3.147670 -1.029095 -0.264033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.437174 2.832367 0.000000 4 C 1.458189 2.438852 1.346785 0.000000 5 H 1.088980 2.133898 3.392556 2.183589 0.000000 6 H 2.130156 1.089965 3.922246 3.442363 2.493612 7 H 3.441551 3.922651 1.090405 2.130415 4.305389 8 H 2.184027 3.393833 2.134009 1.088504 2.457694 9 C 2.468661 1.473384 2.526077 2.875218 3.470237 10 C 2.873049 2.525298 1.473173 2.468895 3.960416 11 C 3.674202 2.442350 3.778372 4.216985 4.572863 12 H 4.047156 2.706407 4.663683 4.879470 4.768888 13 H 4.599789 3.453273 4.218196 4.917700 5.560190 14 C 4.214383 3.777342 2.441371 3.673545 5.300524 15 H 4.874288 4.661015 2.702605 4.043146 5.932291 16 H 4.916179 4.217928 3.452973 4.600177 5.998985 17 S 5.185202 4.352248 5.029927 5.500665 5.944008 18 O 5.440160 4.797901 4.638695 5.377722 6.314925 19 O 5.877092 4.820358 6.020246 6.428862 6.578238 6 7 8 9 10 6 H 0.000000 7 H 5.012467 0.000000 8 H 4.305717 2.494409 0.000000 9 C 2.187469 3.497650 3.962031 0.000000 10 C 3.497086 2.187208 3.470256 1.487074 0.000000 11 C 2.639449 4.654812 5.302570 1.343568 2.485750 12 H 2.444061 5.611897 5.937128 2.139082 3.487413 13 H 3.719704 4.920320 5.999873 2.142268 2.772813 14 C 4.654346 2.637914 4.572031 2.485390 1.343416 15 H 5.609910 2.439240 4.764558 3.486406 2.137643 16 H 4.920912 3.718563 5.560297 2.772582 2.142599 17 S 4.544987 5.655599 6.413862 3.670680 4.051919 18 O 5.268020 5.016915 6.234148 3.882328 3.727464 19 O 4.729702 6.742369 7.404865 4.166981 4.880583 11 12 13 14 15 11 C 0.000000 12 H 1.080275 0.000000 13 H 1.080271 1.797532 0.000000 14 C 2.942957 4.022521 2.706150 0.000000 15 H 4.022984 5.102709 3.728102 1.080446 0.000000 16 H 2.705403 3.725989 2.097240 1.080682 1.799437 17 S 3.439110 3.743163 3.499121 4.109456 4.827345 18 O 3.861022 4.480985 3.696618 3.439377 3.904551 19 O 3.505255 3.449332 3.493931 4.932168 5.768753 16 17 18 19 16 H 0.000000 17 S 3.840930 0.000000 18 O 3.229331 1.407092 0.000000 19 O 4.439241 1.407692 2.620240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486839 0.5511760 0.5055571 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52335 -0.50564 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.123515 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188133 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.149573 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155891 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854834 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847520 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.849362 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851858 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.930890 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.968034 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.389935 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837127 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.838013 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.330070 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842796 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840998 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.854293 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.570556 19 O 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 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.576602 Mulliken charges: 1 1 C -0.123515 2 C -0.188133 3 C -0.149573 4 C -0.155891 5 H 0.145166 6 H 0.152480 7 H 0.150638 8 H 0.148142 9 C 0.069110 10 C 0.031966 11 C -0.389935 12 H 0.162873 13 H 0.161987 14 C -0.330070 15 H 0.157204 16 H 0.159002 17 S 1.145707 18 O -0.570556 19 O -0.576602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021650 2 C -0.035653 3 C 0.001064 4 C -0.007749 9 C 0.069110 10 C 0.031966 11 C -0.065075 14 C -0.013864 17 S 1.145707 18 O -0.570556 19 O -0.576602 APT charges: 1 1 C -0.123515 2 C -0.188133 3 C -0.149573 4 C -0.155891 5 H 0.145166 6 H 0.152480 7 H 0.150638 8 H 0.148142 9 C 0.069110 10 C 0.031966 11 C -0.389935 12 H 0.162873 13 H 0.161987 14 C -0.330070 15 H 0.157204 16 H 0.159002 17 S 1.145707 18 O -0.570556 19 O -0.576602 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021650 2 C -0.035653 3 C 0.001064 4 C -0.007749 9 C 0.069110 10 C 0.031966 11 C -0.065075 14 C -0.013864 17 S 1.145707 18 O -0.570556 19 O -0.576602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1787 Y= 0.1585 Z= -1.4935 Tot= 1.9092 N-N= 3.220091118109D+02 E-N=-5.727542178657D+02 KE=-3.406294701602D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.258 -13.844 114.517 39.664 -1.435 43.584 This type of calculation cannot be archived. 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 6 minutes 4.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 22:26:09 2017.